CID,Compound Name,Molecular Weight,Molecular Formula,InChI,SMILES,InChIKey,Anno_Hit_Count,XlogP3,Alzheimer Disease PMID_Count (D000544),Dementia PMID_Count (D003704),Huntington Disease PMID_Count (D006816),Parkinson Disease PMID_Count (D010300),Parkinson Disease Secondary PMID_Count (D010302),Neurodegenerative Diseases PMID_Count (D019636),Parkinsonian Disorders PMID_Count (D020734),Lewy Body Disease PMID_Count (D020961),Alzheimer Disease Cooccurrence_Score (D000544),Dementia Cooccurrence_Score (D003704),Huntington Disease Cooccurrence_Score (D006816),Parkinson Disease Cooccurrence_Score (D010300),Parkinson Disease Secondary Cooccurrence_Score (D010302),Neurodegenerative Diseases Cooccurrence_Score (D019636),Parkinsonian Disorders Cooccurrence_Score (D020734),Lewy Body Disease Cooccurrence_Score (D020961),Disease_Count,Total_Disease_PMID_Count
2,"1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt",204.24,C9H18NO4,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1",CC(=O)OC(CC(=O)O)C[N+](C)(C)C,RDHQFKQIGNGIED-UHFFFAOYSA-O,7,-0.3,10,3,NA,2,NA,10,NA,NA,619,186,NA,124,NA,619,NA,NA,4,25
6,"1-Chloro-2,4-dinitrobenzene",202.55,C6H3ClN2O4,InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,VYZAHLCBVHPDDF-UHFFFAOYSA-N,15,2.3,7,1,1,3,NA,5,NA,NA,349,50,50,150,NA,250,NA,NA,5,17
7,9-Ethyladenine,163.18,C7H9N5,"InChI=1S/C7H9N5/c1-2-12-4-11-5-6(8)9-3-10-7(5)12/h3-4H,2H2,1H3,(H2,8,9,10)",CCN1C=NC2=C(N=CN=C21)N,MUIPLRMGAXZWSQ-UHFFFAOYSA-N,8,0.2,1,NA,NA,2,NA,1,NA,NA,85,NA,NA,171,NA,85,NA,NA,3,4
11,"1,2-Dichloroethane",98.96,C2H4Cl2,InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2,C(CCl)Cl,WSLDOOZREJYCGB-UHFFFAOYSA-N,17,1.5,4,2,1,2,NA,4,NA,NA,216,108,54,108,NA,216,NA,NA,5,13
19,"2,3-Dihydroxybenzoic acid",154.12,C7H6O4,"InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)",C1=CC(=C(C(=C1)O)O)C(=O)O,GLDQAMYCGOIJDV-UHFFFAOYSA-N,14,1.2,5,2,1,13,NA,19,8,NA,310,124,62,806,NA,1178,496,NA,6,48
43,2-Hydroxyglutaric acid,148.11,C5H8O5,"InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)",C(CC(=O)O)C(C(=O)O)O,HWXBTNAVRSUOJR-UHFFFAOYSA-N,8,-1,NA,1,NA,NA,NA,5,NA,NA,NA,60,NA,NA,NA,299,NA,NA,2,6
45,Tartronic acid,120.06,C3H4O5,"InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)",C(C(=O)O)(C(=O)O)O,ROBFUDYVXSDBQM-UHFFFAOYSA-N,12,-1.1,1,1,NA,NA,NA,1,NA,NA,84,84,NA,NA,NA,84,NA,NA,3,3
47,3-Methyl-2-oxovaleric acid,130.139,C6H10O3,"InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CCC(C)C(=O)C(=O)O,JVQYSWDUAOAHFM-UHFFFAOYSA-N,10,1.1,3,NA,NA,NA,NA,7,NA,NA,217,NA,NA,NA,NA,506,NA,NA,2,10
48,alpha-Ketoglutaramate,145.11,C5H7NO4,"InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)",C(CC(=O)N)C(=O)C(=O)O,COJBGNAUUSNXHX-UHFFFAOYSA-N,8,-1.5,1,1,NA,1,NA,1,NA,NA,78,78,NA,78,NA,78,NA,NA,4,4
49,3-Methyl-2-oxobutanoic acid,116.11,C5H8O3,"InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)",CC(C)C(=O)C(=O)O,QHKABHOOEWYVLI-UHFFFAOYSA-N,11,0.7,2,NA,NA,NA,NA,3,NA,NA,137,NA,NA,NA,NA,205,NA,NA,2,5
51,2-Oxoglutaric acid,146.1,C5H6O5,"InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)",C(CC(=O)O)C(=O)C(=O)O,KPGXRSRHYNQIFN-UHFFFAOYSA-N,14,-0.9,101,15,11,54,NA,148,8,NA,4768,733,519,2549,NA,6986,378,NA,6,337
58,2-Oxobutanoic acid,102.09,C4H6O3,"InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)",CCC(=O)C(=O)O,TYEYBOSBBBHJIV-UHFFFAOYSA-N,12,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
59,2-Phosphoglyceric acid,186.06,C3H7O7P,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",C(C(C(=O)O)OP(=O)(O)O)O,GXIURPTVHJPJLF-UHFFFAOYSA-N,7,-2.6,4,1,NA,NA,NA,1,NA,NA,284,71,NA,NA,NA,71,NA,NA,3,6
61,"2,3-Diphosphoglyceric acid",266.04,C3H8O10P2,"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)",C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O,XOHUEYCVLUUEJJ-UHFFFAOYSA-N,7,-3.7,4,4,NA,2,NA,3,1,NA,222,215,NA,111,NA,166,55,NA,5,14
70,4-Methyl-2-oxopentanoic acid,130.139,C6H10O3,"InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)",CC(C)CC(=O)C(=O)O,BKAJNAXTPSGJCU-UHFFFAOYSA-N,12,0.9,NA,NA,NA,2,NA,9,NA,NA,NA,NA,NA,121,NA,546,NA,NA,2,11
71,2-Oxoadipic acid,160.12,C6H8O5,"InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)",C(CC(=O)C(=O)O)CC(=O)O,FGSBNBBHOZHUBO-UHFFFAOYSA-N,9,-0.5,1,NA,1,1,NA,2,NA,NA,76,NA,76,76,NA,152,NA,NA,4,5
72,"3,4-Dihydroxybenzoic acid",154.12,C7H6O4,"InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)",C1=CC(=C(C=C1C(=O)O)O)O,YQUVCSBJEUQKSH-UHFFFAOYSA-N,14,1.1,15,4,1,20,NA,28,NA,1,867,231,58,1156,NA,1619,NA,58,6,69
75,3-Aminopropanal,73.09,C3H7NO,"InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2",C(CN)C=O,PCXDJQZLDDHMGX-UHFFFAOYSA-N,8,-1.3,1,NA,NA,1,NA,2,NA,NA,80,NA,NA,80,NA,159,NA,NA,3,4
84,"5-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid",911.7,C27H44N7O20P3S,"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)",CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,CABVTRNMFUVUDM-UHFFFAOYSA-N,4,-6.6,81,27,4,19,NA,48,1,NA,3838,1279,190,900,NA,2274,47,NA,6,180
85,Carnitinium,162.21,C7H16NO3,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1",C[N+](C)(C)CC(CC(=O)O)O,PHIQHXFUZVPYII-UHFFFAOYSA-O,10,-0.8,48,22,7,18,1,53,4,NA,2074,951,303,778,43,2290,173,NA,7,153
86,3-Hydroxyanthranilic acid,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)",C1=CC(=C(C(=C1)O)N)C(=O)O,WJXSWCUQABXPFS-UHFFFAOYSA-N,13,0.9,17,4,16,9,NA,27,2,NA,1068,251,1005,565,NA,1696,126,NA,6,75
87,3-Hydroxyisobutyric acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",CC(CO)C(=O)O,DBXBTMSZEOQQDU-UHFFFAOYSA-N,8,-0.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,75,NA,150,NA,NA,2,3
88,3-Hydroxyisobutyryl-CoA,853.6,C25H42N7O18P3S,"InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)",CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,WWEOGFZEFHPUAM-UHFFFAOYSA-N,6,-5.8,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,344,NA,NA,1,4
89,3-Hydroxykynurenine,224.21,C10H12N2O4,"InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)",C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N,VCKPUUFAIGNJHC-UHFFFAOYSA-N,11,-2.5,44,18,47,25,NA,78,1,NA,2661,1089,2843,1512,NA,4717,60,NA,6,213
91,3-(3-Hydroxyphenyl)propanoic acid,166.17,C9H10O3,"InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)",C1=CC(=CC(=C1)O)CCC(=O)O,QVWAEZJXDYOKEH-UHFFFAOYSA-N,11,1.4,1,NA,NA,1,NA,2,NA,NA,77,NA,NA,77,NA,155,NA,NA,3,4
96,Acetoacetic acid,102.09,C4H6O3,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)",CC(=O)CC(=O)O,WDJHALXBUFZDSR-UHFFFAOYSA-N,9,-0.4,27,5,NA,9,NA,12,NA,NA,1433,267,NA,481,NA,642,NA,NA,4,53
98,3-Mercaptopyruvic acid,120.13,C3H4O3S,"InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)",C(C(=O)C(=O)O)S,OJOLFAIGOXZBCI-UHFFFAOYSA-N,9,0,10,NA,2,5,NA,9,NA,NA,649,NA,130,325,NA,584,NA,NA,4,26
99,"S-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate",849.6,C26H42N7O17P3S,"InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)",CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C,BXIPALATIYNHJN-UHFFFAOYSA-N,3,-4.2,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,67,NA,201,NA,NA,2,4
101,3-Hydroxybenzaldehyde,122.12,C7H6O2,"InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H",C1=CC(=CC(=C1)O)C=O,IAVREABSGIHHMO-UHFFFAOYSA-N,12,1.4,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
106,DL-Serine dihydrogen phosphate,185.07,C3H8NO6P,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)",C(C(C(=O)O)N)OP(=O)(O)O,BZQFBWGGLXLEPQ-UHFFFAOYSA-N,9,-5.1,43,5,2,20,NA,22,3,3,2419,281,112,1125,NA,1237,169,169,7,98
107,3-Phenylpropionic acid,150.17,C9H10O2,"InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)",C1=CC=C(C=C1)CCC(=O)O,XMIIGOLPHOKFCH-UHFFFAOYSA-N,13,1.8,1,1,NA,NA,NA,1,1,NA,81,68,NA,NA,NA,81,81,NA,4,4
108,3-Pyridineacetic acid,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)",C1=CC(=CN=C1)CC(=O)O,WGNUNYPERJMVRM-UHFFFAOYSA-N,10,-0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
109,Cysteine sulfinic acid,153.16,C3H7NO4S,"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)",C(C(C(=O)O)N)S(=O)O,ADVPTQAUNPRNPO-UHFFFAOYSA-N,8,-4.2,1,NA,NA,2,NA,3,1,NA,74,NA,NA,148,NA,222,74,NA,4,7
111,3-Ureidopropionic acid,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)",C(CNC(=O)N)C(=O)O,JSJWCHRYRHKBBW-UHFFFAOYSA-N,11,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
118,4-Aminobutanal,87.12,C4H9NO,"InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2",C(CC=O)CN,DZQLQEYLEYWJIB-UHFFFAOYSA-N,8,-0.9,1,NA,NA,1,NA,1,NA,NA,87,NA,NA,87,NA,87,NA,NA,3,3
119,gamma-Aminobutyric acid,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)",C(CC(=O)O)CN,BTCSSZJGUNDROE-UHFFFAOYSA-N,15,-3.2,714,207,354,804,39,975,274,9,24468,7094,12131,27552,1336,33412,9390,308,8,3376
125,4-Hydroxybenzyl alcohol,124.14,C7H8O2,"InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2",C1=CC(=CC=C1CO)O,BVJSUAQZOZWCKN-UHFFFAOYSA-N,12,0.2,2,NA,NA,NA,NA,3,NA,NA,146,NA,NA,NA,NA,219,NA,NA,2,5
126,4-Hydroxybenzaldehyde,122.12,C7H6O2,"InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H",C1=CC(=CC=C1C=O)O,RGHHSNMVTDWUBI-UHFFFAOYSA-N,13,1.4,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,NA,1,2
127,4-Hydroxyphenylacetic acid,152.15,C8H8O3,"InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",C1=CC(=CC=C1CC(=O)O)O,XQXPVVBIMDBYFF-UHFFFAOYSA-N,13,0.8,3,1,NA,3,NA,2,NA,NA,198,66,NA,198,NA,132,NA,NA,4,9
129,4-Methylpentanal,100.16,C6H12O,"InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3",CC(C)CCC=O,JGEGJYXHCFUMJF-UHFFFAOYSA-N,11,1.3,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,NA,NA,2,2
131,4'-Phosphopantothenate,299.21,C9H18NO8P,"InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)",CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)O)O,XHFVGHPGDLDEQO-UHFFFAOYSA-N,6,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
134,4-Trimethylammoniobutanoate,146.21,C7H16NO2,"InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1",C[N+](C)(C)CCCC(=O)O,JHPNVNIEXXLNTR-UHFFFAOYSA-O,9,0.1,NA,1,NA,1,NA,2,NA,NA,NA,69,NA,69,NA,137,NA,NA,3,4
135,4-Hydroxybenzoic acid,138.12,C7H6O3,"InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)",C1=CC(=CC=C1C(=O)O)O,FJKROLUGYXJWQN-UHFFFAOYSA-N,16,1.6,8,1,1,5,NA,9,2,1,483,68,60,302,NA,544,136,60,7,27
137,Aminolevulinic acid,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)",C(CC(=O)O)C(=O)CN,ZGXJTSGNIOSYLO-UHFFFAOYSA-N,15,-3.8,12,3,2,6,NA,20,2,NA,536,134,89,268,NA,894,89,NA,6,45
138,5-Aminovaleric acid,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)",C(CCN)CC(=O)O,JJMDCOVWQOJGCB-UHFFFAOYSA-N,11,-2.6,NA,NA,2,NA,NA,2,NA,NA,NA,NA,141,NA,NA,141,NA,NA,2,4
144,5-Hydroxytryptophan,220.22,C11H12N2O3,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)",C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N,LDCYZAJDBXYCGN-UHFFFAOYSA-N,12,-1.2,12,4,1,27,1,10,18,NA,633,211,53,1423,53,527,949,NA,7,73
156,"5,6,7,8-Tetrahydropteridine",136.15,C6H8N4,"InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)",C1CNC2=NC=NC=C2N1,IDAICLIJTRXNER-UHFFFAOYSA-N,7,0.3,1,NA,NA,3,NA,NA,NA,NA,79,NA,NA,238,NA,NA,NA,NA,2,4
159,"5-[5-Hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid",352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)",CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O,KAQKFAOMNZTLHT-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
164,6-Diazo-5-oxo-norleucine,171.15,C6H9N3O3,"InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)",C(CC(=O)C=[N+]=[N-])C(C(=O)O)N,YCWQAMGASJSUIP-UHFFFAOYSA-N,6,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
167,"6,7-Dihydropteridine",134.14,C6H6N4,"InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2",C1CN=C2C(=N1)C=NC=N2,KVDQMARGGBLIJM-UHFFFAOYSA-N,6,-0.9,7,1,2,9,NA,2,7,NA,448,64,128,577,NA,128,448,NA,6,28
174,"1,2-Ethanediol",62.07,C2H6O2,"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2",C(CO)O,LYCAIKOWRPUZTN-UHFFFAOYSA-N,16,-1.4,139,18,3,72,NA,143,8,1,4911,636,106,2544,NA,5052,283,35,7,384
176,Acetic acid,60.05,C2H4O2,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",CC(=O)O,QTBSBXVTEAMEQO-UHFFFAOYSA-N,17,-0.2,66,15,7,47,1,71,7,NA,2665,606,283,2114,41,2867,284,NA,7,214
177,Acetaldehyde,44.05,C2H4O,"InChI=1S/C2H4O/c1-2-3/h2H,1H3",CC=O,IKHGUXGNUITLKF-UHFFFAOYSA-N,16,-0.3,178,27,3,168,1,226,32,9,7124,1081,120,6724,40,9045,1281,360,8,644
178,Acetamide,59.07,C2H5NO,"InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)",CC(=O)N,DLFVBJFMPXGRIB-UHFFFAOYSA-N,16,-0.9,5,NA,NA,5,NA,7,NA,NA,311,NA,NA,311,NA,436,NA,NA,3,17
179,Acetoin,88.11,C4H8O2,"InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3",CC(C(=O)C)O,ROWKJAVDOGWPAT-UHFFFAOYSA-N,14,-0.3,NA,NA,1,1,NA,2,NA,NA,NA,NA,65,65,NA,130,NA,NA,3,4
180,Acetone,58.08,C3H6O,InChI=1S/C3H6O/c1-3(2)4/h1-2H3,CC(=O)C,CSCPPACGZOOCGX-UHFFFAOYSA-N,17,-0.1,32,6,1,10,NA,37,NA,NA,1391,261,43,435,NA,1608,NA,NA,5,86
181,"S-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate",809.6,C23H38N7O17P3S,"InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)",CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,ZSLZBFCDCINBPY-UHFFFAOYSA-N,2,-5.6,15,1,1,2,NA,9,1,1,868,58,58,116,NA,521,58,58,7,30
185,N-Acetylglutamic acid,189.17,C7H11NO5,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)",CC(=O)NC(CCC(=O)O)C(=O)O,RFMMMVDNIPUKGG-UHFFFAOYSA-N,11,-1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
187,Acetylcholine,146.21,C7H16NO2,"InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",CC(=O)OCC[N+](C)(C)C,OIPILFWXSMYKGL-UHFFFAOYSA-N,13,0.2,2378,728,76,524,14,907,130,67,81570,24972,2607,17974,480,31112,4459,2298,8,4824
190,Adenine,135.13,C5H5N5,"InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)",C1=NC2=NC=NC(=C2N1)N,GFFGJBXGBJISGV-UHFFFAOYSA-N,14,-0.1,45,21,137,45,NA,202,17,NA,1953,911,5946,1953,NA,8767,738,NA,6,467
192,Adenosine diphosphate ribose,559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)",C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N,SRNWOUGRCWSEMX-UHFFFAOYSA-N,7,-6.1,34,6,7,21,NA,114,5,NA,1712,302,352,1057,NA,5740,252,NA,6,187
196,Adipic acid,146.14,C6H10O4,"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)",C(CCC(=O)O)CC(=O)O,WNLRTRBMVRJNCN-UHFFFAOYSA-N,16,0.1,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
199,Agmatine,130.19,C5H14N4,"InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)",C(CCN=C(N)N)CN,QYPPJABKJHAVHS-UHFFFAOYSA-N,12,-1.5,19,1,NA,14,NA,28,NA,NA,1109,58,NA,817,NA,1634,NA,NA,4,62
204,Allantoin,158.12,C4H6N4O3,"InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)",C1(C(=O)NC(=O)N1)NC(=O)N,POJWUDADGALRAB-UHFFFAOYSA-N,15,-2.2,5,2,NA,4,NA,6,NA,NA,298,119,NA,239,NA,358,NA,NA,4,17
205,DL-Threonine,119.12,C4H9NO3,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)",CC(C(C(=O)O)N)O,AYFVYJQAPQTCCC-UHFFFAOYSA-N,9,-2.9,199,12,9,73,NA,154,16,3,8978,541,406,3294,NA,6948,722,135,7,466
206,Hexose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2",C(C1C(C(C(C(O1)O)O)O)O)O,WQZGKKKJIJFFOK-UHFFFAOYSA-N,7,-2.6,1,NA,NA,3,NA,2,1,NA,61,NA,NA,184,NA,123,61,NA,4,7
215,Aminoacetone,73.09,C3H7NO,"InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3",CC(=O)CN,BCDGQXUMWHRQCB-UHFFFAOYSA-N,9,-1,4,NA,NA,NA,NA,NA,NA,NA,299,NA,NA,NA,NA,NA,NA,NA,1,4
224,9-(5-O-Phosphonopentofuranosyl)-9H-purin-6-amine,347.22,C10H14N5O7P,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)",C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O)N,UDMBCSSLTHHNCD-UHFFFAOYSA-N,7,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
225,3-Hydroxyandrostan-17-one,290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3",CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O,QGXBDMJGAMFCBF-UHFFFAOYSA-N,5,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
227,Anthranilic acid,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)N,RWZYAGGXGHYGMB-UHFFFAOYSA-N,15,1.2,14,3,7,4,NA,17,NA,NA,861,185,431,246,NA,1046,NA,NA,5,45
229,Pentose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2",C1C(C(C(C(O1)O)O)O)O,SRBFZHDQGSBBOR-UHFFFAOYSA-N,7,-2.5,10,3,3,4,NA,17,NA,NA,572,172,172,229,NA,973,NA,NA,5,37
232,DL-Arginine,174.2,C6H14N4O2,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)",C(CC(C(=O)O)N)CN=C(N)N,ODKSFYDXXFIFQN-UHFFFAOYSA-N,10,-4.2,1,1,NA,NA,NA,1,NA,NA,70,70,NA,NA,NA,70,NA,NA,3,3
236,DL-Asparagine,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)",C(C(C(=O)O)N)C(=O)N,DCXYFEDJOCDNAF-UHFFFAOYSA-N,6,-3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
237,Quinacrine,400,C23H30ClN3O,"InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)",CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC,GPKJTRJOBQGKQK-UHFFFAOYSA-N,15,6,15,5,NA,4,NA,32,2,NA,771,257,NA,205,NA,1644,103,NA,5,58
239,beta-Alanine,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)",C(CN)C(=O)O,UCMIRNVEIXFBKS-UHFFFAOYSA-N,13,-3,21,6,3,8,1,19,2,1,1170,334,167,446,56,1058,111,56,8,61
240,Benzaldehyde,106.12,C7H6O,InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H,C1=CC=C(C=C1)C=O,HUMNYLRZRPPJDN-UHFFFAOYSA-N,15,1.5,3,NA,NA,3,NA,7,NA,NA,178,NA,NA,178,NA,416,NA,NA,3,13
241,Benzene,78.11,C6H6,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,C1=CC=CC=C1,UHOVQNZJYSORNB-UHFFFAOYSA-N,16,2.1,44,3,3,16,NA,28,2,NA,1964,134,134,714,NA,1250,89,NA,6,96
243,Benzoic acid,122.12,C7H6O2,"InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)",C1=CC=C(C=C1)C(=O)O,WPYMKLBDIGXBTP-UHFFFAOYSA-N,17,1.9,17,8,1,16,NA,15,2,1,988,465,58,878,NA,823,116,58,7,60
244,Benzyl Alcohol,108.14,C7H8O,"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2",C1=CC=C(C=C1)CO,WVDDGKGOMKODPV-UHFFFAOYSA-N,16,1.1,2,NA,NA,1,NA,3,1,NA,117,NA,NA,59,NA,176,59,NA,4,7
245,"N-[2,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide",383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)",CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)O)O,KFEUJDWYNGMDBV-UHFFFAOYSA-N,5,-4.7,1,NA,NA,NA,NA,1,NA,NA,63,NA,NA,NA,NA,63,NA,NA,2,2
248,Trimethyl glycine,118.15,C5H12NO2,"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1",C[N+](C)(C)CC(=O)O,KWIUHFFTVRNATP-UHFFFAOYSA-O,12,-0.1,36,10,3,11,NA,37,NA,1,1809,503,151,553,NA,1860,NA,50,6,98
251,3-[2-[[3-(2-Carboxyethyl)-5-[(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)",CC1=C(C(=CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-UHFFFAOYSA-N,5,2.5,54,4,4,27,NA,66,2,NA,2982,221,221,1491,NA,3645,110,NA,6,157
255,Bis(4-nitrophenyl) hydrogen phosphate,340.18,C12H9N2O8P,"InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)",C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)OC2=CC=C(C=C2)[N+](=O)[O-],MHSVUSZEHNVFKW-UHFFFAOYSA-N,12,1,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
261,Butyraldehyde,72.11,C4H8O,"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3",CCCC=O,ZTQSAGDEMFDKMZ-UHFFFAOYSA-N,16,0.9,1,NA,NA,NA,NA,2,NA,NA,71,NA,NA,NA,NA,141,NA,NA,2,3
262,"2,3-Butanediol",90.12,C4H10O2,"InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3",CC(C(C)O)O,OWBTYPJTUOEWEK-UHFFFAOYSA-N,14,-0.9,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
263,1-Butanol,74.12,C4H10O,"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3",CCCCO,LRHPLDYGYMQRHN-UHFFFAOYSA-N,16,0.9,44,16,4,18,NA,38,4,2,2129,774,194,871,NA,1839,194,97,7,126
264,Butyric acid,88.11,C4H8O2,"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)",CCCC(=O)O,FERIUCNNQQJTOY-UHFFFAOYSA-N,16,0.8,415,126,33,124,NA,440,16,4,13323,4045,1059,3981,NA,14125,514,128,7,1158
273,Cadaverine,102.18,C5H14N2,InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2,C(CCN)CCN,VHRGRCVQAFMJIZ-UHFFFAOYSA-N,13,-0.6,13,1,NA,5,NA,6,NA,NA,787,61,NA,303,NA,363,NA,NA,4,25
274,Acrasin,329.21,C10H12N5O6P,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)",C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,IVOMOUWHDPKRLL-UHFFFAOYSA-N,5,-2.6,81,19,14,36,1,72,10,NA,3751,880,648,1667,46,3334,463,NA,7,233
277,Carbamic acid,61.04,CH3NO2,"InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)",C(=O)(N)O,KXDHJXZQYSOELW-UHFFFAOYSA-N,9,-0.8,106,29,2,21,2,47,9,6,5281,1445,100,1046,100,2342,448,299,8,222
278,Carbamoyl phosphate,141.02,CH4NO5P,"InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)",C(=O)(N)OP(=O)(O)O,FFQKYPRQEYGKAF-UHFFFAOYSA-N,10,-2.1,3,1,NA,NA,NA,2,NA,NA,172,57,NA,NA,NA,114,NA,NA,3,6
280,Carbon dioxide,44.009,CO2,InChI=1S/CO2/c2-1-3,C(=O)=O,CURLTUGMZLYLDI-UHFFFAOYSA-N,15,0.9,46,24,2,19,NA,48,2,1,1648,860,72,681,NA,1720,72,36,7,142
281,Carbon monoxide,28.01,CO,InChI=1S/CO/c1-2,[C-]#[O+],UGFAIRIUMAVXCW-UHFFFAOYSA-N,15,0.7,83,42,11,71,9,122,73,NA,3176,1607,421,2716,344,4668,2793,NA,7,411
284,Formic acid,46.025,CH2O2,"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)",C(=O)O,BDAGIHXWWSANSR-UHFFFAOYSA-N,15,-0.2,175,38,5,19,NA,46,7,7,8701,1889,249,945,NA,2287,348,348,7,297
286,Aminooxyacetic acid,91.07,C2H5NO3,"InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)",C(C(=O)O)ON,NQRKYASMKDDGHT-UHFFFAOYSA-N,10,-3.4,2,1,8,4,NA,15,1,NA,120,60,480,280,NA,899,60,NA,6,31
289,Catechol,110.11,C6H6O2,"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",C1=CC=C(C(=C1)O)O,YCIMNLLNPGFGHC-UHFFFAOYSA-N,17,0.9,68,5,1,161,2,101,36,1,3378,248,50,7998,99,5017,1788,50,8,375
291,"2-[[[5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",489.33,C14H27N4O11P2,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1",C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O,RZZPDXZPRHQOCG-UHFFFAOYSA-O,2,-3.9,14,9,NA,11,NA,14,NA,NA,933,600,NA,733,NA,933,NA,NA,4,48
294,Cellobiose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2",C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-UHFFFAOYSA-N,12,-4.7,20,1,1,1,NA,13,1,NA,989,49,49,49,NA,643,49,NA,6,37
296,2-Methyl-3-oxopropanoic acid,102.09,C4H6O3,"InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)",CC(C=O)C(=O)O,VOKUMXABRRXHAR-UHFFFAOYSA-N,8,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
297,Methane,16.043,CH4,InChI=1S/CH4/h1H4,C,VNWKTOKETHGBQD-UHFFFAOYSA-N,15,0.6,14,3,1,12,NA,16,4,NA,653,140,47,559,NA,746,186,NA,6,50
299,Chlordecone,490.6,C10Cl10O,"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl,LHHGDZSESBACKH-UHFFFAOYSA-N,16,3.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,63,NA,126,NA,NA,2,3
300,Chloroacetic acid,94.5,C2H3ClO2,"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)",C(C(=O)O)Cl,FOCAUTSVDIKZOP-UHFFFAOYSA-N,15,0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
305,Choline,104.17,C5H14NO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",C[N+](C)(C)CCO,OEYIOHPDSNJKLS-UHFFFAOYSA-N,14,-0.4,1496,539,124,276,2,694,79,36,56245,20265,4662,10377,75,26092,2970,1353,8,3246
309,Aconitic acid,174.11,C6H6O6,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)",C(C(=CC(=O)O)C(=O)O)C(=O)O,GTZCVFVGUGFEME-UHFFFAOYSA-N,10,-1,NA,1,NA,NA,NA,1,NA,NA,NA,81,NA,NA,NA,81,NA,NA,2,2
311,Citric acid,192.12,C6H8O7,"InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)",C(C(=O)O)C(CC(=O)O)(C(=O)O)O,KRKNYBCHXYNGOX-UHFFFAOYSA-N,17,-1.7,77,15,7,30,1,86,6,2,3092,602,281,1205,40,3453,456,91,8,224
317,"[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)",CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-UHFFFAOYSA-N,9,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
322,"2-Propenoic acid, 3-(4-hydroxyphenyl)-",164.16,C9H8O3,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)",C1=CC(=CC=C1C=CC(=O)O)O,NGSWKAQJJWESNS-UHFFFAOYSA-N,6,1.5,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
323,Coumarin,146.14,C9H6O2,InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,C1=CC=C2C(=C1)C=CC(=O)O2,ZYGHJZDHTFUPRJ-UHFFFAOYSA-N,15,1.4,126,17,NA,32,NA,64,1,NA,5928,800,NA,1505,NA,3011,47,NA,5,240
326,4-Isopropylbenzaldehyde,148.2,C10H12O,"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3",CC(C)C1=CC=C(C=C1)C=O,WTWBUQJHJGUZCY-UHFFFAOYSA-N,13,2.7,3,1,1,3,NA,4,NA,NA,220,73,73,220,NA,294,NA,NA,5,12
338,Salicylic acid,138.12,C7H6O3,"InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)O,YGSDEFSMJLZEOE-UHFFFAOYSA-N,16,2.3,16,7,7,26,1,36,13,NA,772,338,338,1255,48,1738,627,NA,7,106
339,(2-Aminoethyl)phosphonic acid,125.06,C2H8NO3P,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)",C(CP(=O)(O)O)N,QQVDJLLNRSOCEL-UHFFFAOYSA-N,8,-4.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
340,3-Methylcatechol,124.14,C7H8O2,"InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3",CC1=C(C(=CC=C1)O)O,PGSWEKYNAOWQDF-UHFFFAOYSA-N,12,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
356,Octane,114.23,C8H18,"InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3",CCCCCCCC,TVMXDCGIABBOFY-UHFFFAOYSA-N,14,3.9,3,1,NA,3,NA,2,1,NA,201,67,NA,201,NA,134,67,NA,5,10
359,Phloroglucinol,126.11,C6H6O3,"InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H",C1=C(C=C(C=C1O)O)O,QCDYQQDYXPDABM-UHFFFAOYSA-N,14,0.2,13,3,NA,3,NA,12,NA,NA,805,186,NA,186,NA,743,NA,NA,4,31
364,"2,3-Diaminopropionic acid",104.11,C3H8N2O2,"InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)",C(C(C(=O)O)N)N,PECYZEOJVXMISF-UHFFFAOYSA-N,6,-4.3,1,1,NA,NA,NA,NA,1,NA,82,76,NA,NA,NA,NA,76,NA,3,3
366,4-Methylumbelliferyl acetate,218.2,C12H10O4,"InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3",CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C,HXVZGASCDAGAPS-UHFFFAOYSA-N,10,2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
370,Gallic acid,170.12,C7H6O5,"InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)",C1=C(C=C(C(=C1O)O)O)C(=O)O,LNTHITQWFMADLM-UHFFFAOYSA-N,16,0.7,96,18,3,30,NA,108,4,1,4584,859,143,1432,NA,5157,191,48,7,260
378,4-Nitrophenyl phosphate,219.09,C6H6NO6P,"InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)",C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O,XZKIHKMTEMTJQX-UHFFFAOYSA-N,11,0.3,4,NA,NA,NA,NA,3,NA,NA,254,NA,NA,NA,NA,191,NA,NA,2,7
379,Octanoic acid,144.21,C8H16O2,"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)",CCCCCCCC(=O)O,WWZKQHOCKIZLMA-UHFFFAOYSA-N,18,3,7,NA,NA,4,NA,7,1,NA,412,NA,NA,236,NA,412,74,NA,4,19
389,Ornithine,132.16,C5H12N2O2,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)",C(CC(C(=O)O)N)CN,AHLPHDHHMVZTML-UHFFFAOYSA-N,11,-4.4,42,6,8,14,NA,42,1,1,1810,259,345,603,NA,1810,43,43,7,114
403,4-Aminophenol,109.13,C6H7NO,"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2",C1=CC(=CC=C1N)O,PLIKAWJENQZMHA-UHFFFAOYSA-N,16,0,6,1,NA,1,NA,1,1,NA,370,62,NA,62,NA,62,62,NA,5,10
408,1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone,176.21,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3",CN1C(CCC1=O)C2=CN=CC=C2,UIKROCXWUNQSPJ-UHFFFAOYSA-N,11,-0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
412,Nornicotine,148.2,C9H12N2,"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2",C1CC(NC1)C2=CN=CC=C2,MYKUKUCHPMASKF-UHFFFAOYSA-N,13,0.2,5,NA,NA,2,NA,4,NA,NA,350,NA,NA,140,NA,280,NA,NA,3,11
421,Dihydrolipoic acid,208.3,C8H16O2S2,"InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)",C(CCC(=O)O)CC(CCS)S,IZFHEQBZOYJLPK-UHFFFAOYSA-N,9,1.8,8,1,NA,3,NA,15,1,NA,519,65,NA,195,NA,973,65,NA,5,28
428,"1,3-Diaminopropane",74.13,C3H10N2,InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2,C(CN)CN,XFNJVJPLKCPIBV-UHFFFAOYSA-N,13,-1.4,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
430,N-Methylnicotinium,177.27,C11H17N2,"InChI=1S/C11H17N2/c1-12-7-3-5-10(9-12)11-6-4-8-13(11)2/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1",CN1CCCC1C2=C[N+](=CC=C2)C,HIOROZIUERMMRQ-UHFFFAOYSA-N,6,1.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
434,Pseudooxynicotine,178.23,C10H14N2O,"InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3",CNCCCC(=O)C1=CN=CC=C1,SGDIDUFQYHRMPR-UHFFFAOYSA-N,7,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
441,3-Hydroxybutyric acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)",CC(CC(=O)O)O,WHBMMWSBFZVSSR-UHFFFAOYSA-N,12,-0.5,54,13,2,14,NA,46,2,NA,2516,606,93,652,NA,2143,93,NA,6,131
444,Bupropion,239.74,C13H18ClNO,"InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3",CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C,SNPPWIUOZRMYNY-UHFFFAOYSA-N,16,3.2,13,14,5,42,2,14,16,2,630,678,242,2035,97,678,775,97,8,108
445,2-(Tert-butylamino)-1-(3-chlorophenyl)propan-1-ol,241.76,C13H20ClNO,"InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3",CC(C(C1=CC(=CC=C1)Cl)O)NC(C)(C)C,NDPTTXIBLSWNSF-UHFFFAOYSA-N,8,2.7,1,1,NA,NA,NA,NA,NA,NA,82,82,NA,NA,NA,NA,NA,NA,2,2
446,Hydroxybupropion,255.74,C13H18ClNO2,"InChI=1S/C13H18ClNO2/c1-9(15-13(2,3)8-16)12(17)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3",CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)CO,AKOAEVOSDHIVFX-UHFFFAOYSA-N,9,2.2,1,1,NA,NA,NA,1,1,NA,74,74,NA,NA,NA,74,74,NA,4,4
449,Mevalonate,148.16,C6H12O4,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)",CC(CCO)(CC(=O)O)O,KJTLQQUUPVSXIM-UHFFFAOYSA-N,12,-1,44,9,2,6,NA,42,NA,NA,2193,449,100,299,NA,2094,NA,NA,5,103
453,Hexitol,182.17,C6H14O6,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2",C(C(C(C(C(CO)O)O)O)O)O,FBPFZTCFMRRESA-UHFFFAOYSA-N,10,-3.1,3,NA,NA,NA,NA,2,NA,NA,212,NA,NA,NA,NA,141,NA,NA,2,5
454,Octanal,128.21,C8H16O,"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3",CCCCCCCC=O,NUJGJRNETVAIRJ-UHFFFAOYSA-N,14,2.7,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
457,1-Methylnicotinamide,137.16,C7H9N2O,"InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1",C[N+]1=CC=CC(=C1)C(=O)N,LDHMAVIPBRSVRG-UHFFFAOYSA-O,11,-0.1,3,1,NA,11,NA,3,4,NA,193,64,NA,707,NA,193,257,NA,5,22
458,S-Methylmethionine,164.25,C6H14NO2S,"InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1",C[S+](C)CCC(C(=O)O)N,YDBYJHTYSHBBAU-UHFFFAOYSA-O,8,-3,NA,1,NA,NA,NA,1,NA,NA,NA,77,NA,NA,NA,100,NA,NA,2,2
460,Guaiacol,124.14,C7H8O2,"InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3",COC1=CC=CC=C1O,LHGVFZTZFXWLCP-UHFFFAOYSA-N,16,1.3,5,1,NA,2,NA,3,NA,NA,293,59,NA,117,NA,176,NA,NA,4,11
462,[3-Carboxy-2-(1-oxohexadecoxy)propyl]-trimethylammonium,400.6,C23H46NO4,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1",CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,XOMRRQXKHMYMOC-UHFFFAOYSA-O,8,7.1,2,1,NA,2,NA,2,2,NA,123,61,NA,123,NA,123,123,NA,5,9
464,Hippuric acid,179.17,C9H9NO3,"InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)",C1=CC=C(C=C1)C(=O)NCC(=O)O,QIAFMBKCNZACKA-UHFFFAOYSA-N,15,0.3,2,2,NA,NA,NA,2,NA,NA,110,110,NA,NA,NA,110,NA,NA,3,6
469,2-Aminohexanedioic acid,161.16,C6H11NO4,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",C(CC(C(=O)O)N)CC(=O)O,OYIFNHCXNCRBQI-UHFFFAOYSA-N,12,-3.1,6,3,1,3,NA,10,4,1,378,189,63,189,NA,630,252,63,7,28
470,"2,4-Diaminobutyric acid",118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)",C(CN)C(C(=O)O)N,OGNSCSPNOLGXSM-UHFFFAOYSA-N,12,-4.6,5,3,1,2,NA,23,3,NA,362,217,72,145,NA,1664,217,NA,6,37
471,Dihydroquercetin,304.25,C15H12O7,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H",C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,CXQWRCVTCMQVQX-UHFFFAOYSA-N,10,1.5,2,1,NA,NA,NA,NA,NA,NA,140,70,NA,NA,NA,NA,NA,NA,2,3
484,4-Aminoimidazole,83.09,C3H5N3,"InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)",C1=C(NC=N1)N,QRZMXADUXZADTF-UHFFFAOYSA-N,8,-0.3,1,NA,NA,NA,NA,NA,1,NA,79,NA,NA,NA,NA,NA,79,NA,2,2
486,Choline hydrogen sulfate,184.24,C5H14NO4S,"InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1",C[N+](C)(C)CCOS(=O)(=O)O,WXCQAWGXWVRCGP-UHFFFAOYSA-O,4,-0.8,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,169,NA,NA,2,3
487,Methylmalonic acid,118.09,C4H6O4,"InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)",CC(C(=O)O)C(=O)O,ZIYVHBGGAOATLY-UHFFFAOYSA-N,13,0.1,20,50,2,18,NA,22,1,NA,1077,2692,108,969,NA,1185,54,NA,6,113
496,N(1)-Acetylspermidine,187.28,C9H21N3O,"InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)",CC(=O)NCCCNCCCCN,MQTAVJHICJWXBR-UHFFFAOYSA-N,9,-0.8,3,NA,NA,2,NA,2,NA,NA,206,NA,NA,137,NA,137,NA,NA,3,7
499,DL-Pyroglutamic acid,129.11,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)",C1CC(=O)NC1C(=O)O,ODHCTXKNWHHXJC-UHFFFAOYSA-N,10,-0.8,1,NA,1,NA,NA,NA,NA,NA,67,NA,67,NA,NA,NA,NA,NA,2,2
511,Thiamine triphosphate,505.3,C12H20N4O10P3S,"InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1",CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O,IWLROWZYZPNOFC-UHFFFAOYSA-O,7,-2.3,2,NA,NA,2,NA,4,NA,NA,152,NA,NA,152,NA,304,NA,NA,3,8
515,2-Methylcitric acid,206.15,C7H10O7,"InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)",CC(C(=O)O)C(CC(=O)O)(C(=O)O)O,YNOXCRMFGMSKIJ-UHFFFAOYSA-N,8,-1.4,NA,1,NA,NA,NA,3,NA,NA,NA,71,NA,NA,NA,214,NA,NA,2,4
525,Malic acid,134.09,C4H6O5,"InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)",C(C(C(=O)O)O)C(=O)O,BJEPYKJPYRNKOW-UHFFFAOYSA-N,15,-1.3,34,12,7,27,NA,86,4,1,1581,567,331,1255,NA,3999,189,47,7,171
527,Propionaldehyde,58.08,C3H6O,"InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3",CCC=O,NBBJYMSMWIIQGU-UHFFFAOYSA-N,15,0.6,2,1,NA,NA,NA,1,NA,NA,133,67,NA,NA,NA,67,NA,NA,3,4
529,2-Phosphoglycolic Acid,156.03,C2H5O6P,"InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)",C(C(=O)O)OP(=O)(O)O,ASCFNMCAHFUBCO-UHFFFAOYSA-N,10,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
535,1-Aminocyclopropanecarboxylic acid,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)",C1CC1(C(=O)O)N,PAJPWUMXBYXFCZ-UHFFFAOYSA-N,14,-2.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,187,NA,NA,1,3
540,Cyanic acid,43.025,CHNO,InChI=1S/CHNO/c2-1-3/h3H,C(#N)O,XLJMAIOERFSOGZ-UHFFFAOYSA-N,9,0.1,2,NA,NA,NA,NA,1,NA,NA,149,NA,NA,NA,NA,72,NA,NA,2,3
547,"3,4-Dihydroxyphenylacetic acid",168.15,C8H8O4,"InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",C1=CC(=C(C=C1CC(=O)O)O)O,CFFZDZCDUFSOFZ-UHFFFAOYSA-N,12,0.5,57,29,18,541,12,187,170,6,2811,1430,888,26682,592,9223,8384,296,8,1020
564,Aminocaproic acid,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)",C(CCC(=O)O)CCN,SLXKOJJOQWFEFD-UHFFFAOYSA-N,15,-3,5,1,NA,1,NA,1,NA,NA,256,51,NA,51,NA,51,NA,NA,4,8
568,Dibenzofuran,168.19,C12H8O,InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,C1=CC=C2C(=C1)C3=CC=CC=C3O2,TXCDCPKCNAJMEE-UHFFFAOYSA-N,13,4.1,4,1,NA,1,NA,2,NA,NA,235,59,NA,59,NA,117,NA,NA,4,8
573,Provitamin A; beta-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3",CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C,OENHQHLEOONYIE-UHFFFAOYSA-N,7,13.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
586,Creatine,131.13,C4H9N3O2,"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)",CN(CC(=O)O)C(=N)N,CVSVTCORWBXHQV-UHFFFAOYSA-N,13,-1.2,283,175,119,223,4,399,64,11,9519,5886,4003,7501,135,13421,2153,370,8,1278
587,"Glycine, N-[imino(phosphonoamino)methyl]-N-methyl-",211.11,C4H10N3O5P,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",CN(CC(=O)O)C(=NP(=O)(O)O)N,DRBBFCLWYRJSJZ-UHFFFAOYSA-N,10,-2.6,43,27,32,32,1,70,6,1,1992,1251,1482,1482,46,3243,278,46,8,212
588,Creatinine,113.12,C4H7N3O,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)",CN1CC(=O)N=C1N,DDRJAANPRJIHGJ-UHFFFAOYSA-N,12,-1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
594,DL-Cysteine,121.16,C3H7NO2S,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)",C(C(C(=O)O)N)S,XUJNEKJLAYXESH-UHFFFAOYSA-N,11,-2.5,5,1,1,3,NA,3,NA,NA,332,66,66,199,NA,199,NA,NA,5,13
595,Cystine,240.3,C6H12N2O4S2,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",C(C(C(=O)O)N)SSCC(C(=O)O)N,LEVWYRKDKASIDU-UHFFFAOYSA-N,13,-6.3,32,5,5,36,NA,91,10,NA,1492,233,233,1678,NA,4243,466,NA,6,179
596,Depocyt,243.22,C9H13N3O5,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)",C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O,UHDGCWIWMRVCDJ-UHFFFAOYSA-N,11,-2.1,4,NA,NA,3,NA,1,1,NA,218,NA,NA,163,NA,54,54,NA,4,9
597,Cytosine,111.1,C4H5N3O,"InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)",C1=C(NC(=O)N=C1)N,OPTASPLRGRRNAP-UHFFFAOYSA-N,14,-1.7,65,27,144,19,NA,182,8,1,2854,1186,6323,834,NA,7992,351,44,7,446
598,2-Mercaptoethanesulfonic acid,142.2,C2H6O3S2,"InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)",C(CS(=O)(=O)O)S,ZNEWHQLOPFWXOF-UHFFFAOYSA-N,13,-0.6,1,NA,NA,NA,NA,1,NA,NA,55,NA,NA,NA,NA,69,NA,NA,2,2
599,4-Hydroxy-2-oxoglutaric acid,162.1,C5H6O6,"InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)",C(C(C(=O)O)O)C(=O)C(=O)O,WXSKVKPSMAHCSG-UHFFFAOYSA-N,7,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
601,DL-Alanyl-DL-alanine,160.17,C6H12N2O3,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)",CC(C(=O)NC(C)C(=O)O)N,DEFJQIDDEAULHB-UHFFFAOYSA-N,6,-3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
602,DL-Alanine,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)",CC(C(=O)O)N,QNAYBMKLOCPYGJ-UHFFFAOYSA-N,13,-3,231,36,23,103,NA,238,16,4,8392,1308,836,3742,NA,8646,581,145,7,651
610,Hexuronic Acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)",C1(C(C(OC(C1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-UHFFFAOYSA-N,6,-2.3,4,NA,NA,3,NA,4,NA,NA,212,NA,NA,159,NA,212,NA,NA,3,11
611,DL-Glutamic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",C(CC(=O)O)C(C(=O)O)N,WHUUTDBJXJRKMK-UHFFFAOYSA-N,9,-3.7,2149,550,518,1476,27,3917,352,22,68190,17452,16437,46835,857,124290,11169,698,8,9011
612,Lactic acid,90.08,C3H6O3,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)",CC(C(=O)O)O,JVTAAEKCZFNVCJ-UHFFFAOYSA-N,17,-0.7,577,161,82,279,3,835,59,NA,15923,4443,2340,7699,86,23043,1628,NA,7,1996
614,DL-Proline,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)",C1CC(NC1)C(=O)O,ONIBWKKTOPOVIA-UHFFFAOYSA-N,11,-2.5,2,1,NA,1,NA,2,NA,NA,139,69,NA,69,NA,139,NA,NA,4,6
617,DL-Serine,105.09,C3H7NO3,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)",C(C(C(=O)O)N)O,MTCFGRXMJLQNBG-UHFFFAOYSA-N,10,-3.1,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,NA,NA,2,2
636,"Adenosine, 2'-deoxy-",251.24,C10H13N5O3,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)",C1C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O,OLXZPDWKRNYJJZ-UHFFFAOYSA-N,10,-0.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,1,2
647,Dimethylallyl diphosphate,246.09,C5H12O7P2,"InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)",CC(=CCOP(=O)(O)OP(=O)(O)O)C,CBIDRCWHNCKSTO-UHFFFAOYSA-N,10,-1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
648,Dihydroorotic acid,158.11,C5H6N2O4,"InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)",C1C(NC(=O)NC1=O)C(=O)O,UFIVEPVSAGBUSI-UHFFFAOYSA-N,10,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
649,Dihydrouracil,114.1,C4H6N2O2,"InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)",C1CNC(=O)NC1=O,OIVLITBTBDPEFK-UHFFFAOYSA-N,10,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
650,"2,3-Butanedione",86.09,C4H6O2,InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3,CC(=O)C(=O)C,QSJXEFYPDANLFS-UHFFFAOYSA-N,15,-1.3,6,NA,NA,3,NA,5,NA,NA,368,NA,NA,184,NA,307,NA,NA,3,14
660,"3,4-Dihydrocoumarin",148.16,C9H8O2,"InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2",C1CC(=O)OC2=CC=CC=C21,VMUXSMXIQBNMGZ-UHFFFAOYSA-N,14,1.6,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,151,NA,NA,2,3
662,Dihydrokaempferol,288.25,C15H12O6,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H",C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,PADQINQHPQKXNL-UHFFFAOYSA-N,7,1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
663,Dihydrolipoamide,207.4,C8H17NOS2,"InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)",C(CCC(=O)N)CC(CCS)S,VLYUGYAKYZETRF-UHFFFAOYSA-N,8,1.1,8,NA,NA,1,NA,5,NA,NA,557,NA,NA,70,NA,348,NA,NA,3,14
668,Dihydroxyacetone phosphate,170.06,C3H7O6P,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)",C(C(=O)COP(=O)(O)O)O,GNGACRATGGDKBX-UHFFFAOYSA-N,11,-2.5,3,NA,2,2,NA,9,NA,NA,181,NA,121,121,NA,543,NA,NA,4,16
670,Dihydroxyacetone,90.08,C3H6O3,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2",C(C(=O)CO)O,RXKJFZQQPQGTFL-UHFFFAOYSA-N,14,-1.4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,123,NA,62,NA,NA,2,3
673,"N,N-Dimethylglycine",103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)",CN(C)CC(=O)O,FFDGPVCHZBVARC-UHFFFAOYSA-N,11,-2.9,3,1,NA,NA,NA,2,NA,1,193,64,NA,NA,NA,129,NA,64,4,7
674,Dimethylamine,45.08,C2H7N,"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3",CNC,ROSDSFDQCJNGOL-UHFFFAOYSA-N,14,-0.2,4,1,2,1,NA,4,2,NA,247,62,124,62,NA,247,164,NA,6,14
679,Dimethyl sulfoxide,78.14,C2H6OS,InChI=1S/C2H6OS/c1-4(2)3/h1-2H3,CS(=O)C,IAZDPXIOMUYVGZ-UHFFFAOYSA-N,16,-0.6,106,10,8,71,1,133,9,2,4188,395,316,2805,40,5255,356,79,8,340
681,Dopamine,153.18,C8H11NO2,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2",C1=CC(=C(C=C1CCN)O)O,VYFYYTLLBUKUHU-UHFFFAOYSA-N,16,-1,1141,795,553,15750,417,4674,4402,196,33293,23197,16136,459569,12168,136383,128446,5719,8,27928
683,"Glyceric acid 1,3-biphosphate",266.04,C3H8O10P2,"InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)",C(C(C(=O)OP(=O)(O)O)O)OP(=O)(O)O,LJQLQCAXBUHEAZ-UHFFFAOYSA-N,7,-3.9,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,150,NA,150,75,NA,3,5
693,"2,2-Dimethyl-3-(3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl)oxirane",426.7,C30H50O,"InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3",CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C,QYIMSPSDBYKPPY-UHFFFAOYSA-N,4,10.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
700,Ethanolamine,61.08,C2H7NO,"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2",C(CO)N,HZAXFHJVJLSVMW-UHFFFAOYSA-N,15,-1.3,86,18,4,21,NA,52,3,NA,4528,948,211,1106,NA,2738,158,NA,6,184
702,Ethanol,46.07,C2H6O,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3",CCO,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,17,-0.1,1117,1538,79,556,6,1148,130,24,24095,33177,1704,11994,129,24764,2804,518,8,4598
703,Flavin-adenine dinucleotide,785.5,C27H33N9O15P2,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)",CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O,VWWQXMAJTJZDQX-UHFFFAOYSA-N,6,-5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
709,3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid,194.18,C10H10O4,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)",COC1=C(C=CC(=C1)C=CC(=O)O)O,KSEBMYQBYZTDHS-UHFFFAOYSA-N,11,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
712,Formaldehyde,30.026,CH2O,InChI=1S/CH2O/c1-2/h1H2,C=O,WSFSSNUMVMOOMR-UHFFFAOYSA-N,16,1.2,303,91,23,98,NA,211,33,22,9614,2887,730,3109,NA,6695,1047,698,7,781
713,Formamide,45.041,CH3NO,"InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)",C(=O)N,ZHNUHDYFZUAESO-UHFFFAOYSA-N,14,-0.8,2,NA,1,NA,NA,1,NA,NA,121,NA,61,NA,NA,61,NA,NA,3,4
718,"Fructose-1,6-diphosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)",C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,RNBGYGVWRKECFJ-UHFFFAOYSA-N,7,-5.6,3,1,NA,NA,NA,1,NA,NA,186,62,NA,NA,NA,62,NA,NA,3,5
724,3-Phosphoglycerate,186.06,C3H7O7P,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)",C(C(C(=O)O)O)OP(=O)(O)O,OSJPPGNTCRNQQC-UHFFFAOYSA-N,8,-2.6,3,1,NA,3,NA,6,1,NA,188,63,NA,188,NA,376,63,NA,5,14
727,Lindane,290.8,C6H6Cl6,InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H,C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,JLYXXMFPNIAWKQ-UHFFFAOYSA-N,17,3.8,6,3,NA,16,NA,10,NA,2,311,156,NA,830,NA,519,NA,104,5,37
729,3-Phosphoglyceraldehyde,170.06,C3H7O6P,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)",C(C(C=O)O)OP(=O)(O)O,LXJXRIRHZLFYRP-UHFFFAOYSA-N,7,-2.7,7,NA,3,5,NA,12,NA,NA,437,NA,197,329,NA,749,NA,NA,4,27
736,"D-Gluconic acid, delta-lactone",178.14,C6H10O6,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2",C(C1C(C(C(C(=O)O1)O)O)O)O,PHOQVHQSTUBQQK-UHFFFAOYSA-N,10,-2,1,NA,NA,1,NA,NA,NA,1,73,NA,NA,73,NA,NA,NA,73,3,3
738,DL-Glutamine,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)",C(CC(=O)N)C(C(=O)O)N,ZDXPYRJPNDTMRX-UHFFFAOYSA-N,10,-3.1,1,1,NA,NA,NA,2,NA,NA,73,73,NA,NA,NA,166,NA,NA,3,4
741,Glutaconyl-coenzyme A,879.6,C26H40N7O19P3S,"InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)",CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CCC(=O)O)O,URTLOTISFJPPOU-UHFFFAOYSA-N,6,-5.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,2,2
743,Glutaric acid,132.11,C5H8O4,"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)",C(CC(=O)O)CC(=O)O,JFCQEDHGNNZCLN-UHFFFAOYSA-N,17,-0.3,4,10,4,NA,NA,20,NA,NA,247,617,247,NA,NA,1234,NA,NA,4,38
745,gamma-Glutamylcysteinylglycine,307.33,C10H17N3O6S,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)",C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N,RWSXRVCMGQZWBV-UHFFFAOYSA-N,5,-4.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,77,NA,NA,2,2
750,Glycine,75.07,C2H5NO2,"InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)",C(C(=O)O)N,DHMQDGOQFOQNFH-UHFFFAOYSA-N,17,-3.2,403,99,50,158,13,516,51,2,14393,3536,1786,5643,464,18429,1821,71,8,1292
751,Glyceraldehyde,90.08,C3H6O3,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2",C(C(C=O)O)O,MNQZXJOMYWMBOU-UHFFFAOYSA-N,12,-1.6,25,3,1,4,NA,17,1,1,1456,175,58,233,NA,990,58,58,7,52
752,Glyceric acid,106.08,C3H6O4,"InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)",C(C(C(=O)O)O)O,RBNPOMFGQQGHHO-UHFFFAOYSA-N,7,-1.5,1,NA,NA,1,NA,2,NA,NA,72,NA,NA,72,NA,144,NA,NA,3,4
753,Glycerol,92.09,C3H8O3,"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2",C(C(CO)O)O,PEDCQBHIVMGVHV-UHFFFAOYSA-N,16,-1.8,56,17,12,26,NA,53,2,NA,2183,663,468,1013,NA,2066,78,NA,6,166
754,Glycerophosphoric acid,172.07,C3H9O6P,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",C(C(COP(=O)(O)O)O)O,AWUCVROLDVIAJX-UHFFFAOYSA-N,11,-2.9,5,3,1,2,NA,6,2,NA,260,156,52,104,NA,312,104,NA,6,19
756,Glycolaldehyde,60.05,C2H4O2,"InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2",C(C=O)O,WGCNASOHLSPBMP-UHFFFAOYSA-N,11,-0.9,4,NA,NA,1,NA,4,NA,NA,265,NA,NA,66,NA,265,NA,NA,3,9
757,Glycolic acid,76.05,C2H4O3,"InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)",C(C(=O)O)O,AEMRFAOFKBGASW-UHFFFAOYSA-N,15,-1.1,5,1,NA,4,NA,10,2,NA,279,59,NA,223,NA,558,112,NA,5,22
760,Glyoxylic acid,74.04,C2H2O3,"InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)",C(=O)C(=O)O,HHLFWLYXYJOTON-UHFFFAOYSA-N,13,-0.3,4,1,NA,3,NA,4,NA,NA,221,55,NA,188,NA,221,NA,NA,4,12
763,Glycocyamine,117.11,C3H7N3O2,"InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)",C(C(=O)O)N=C(N)N,BPMFZUMJYQTVII-UHFFFAOYSA-N,12,-1.6,3,NA,1,3,NA,6,NA,NA,182,NA,61,182,NA,365,NA,NA,4,13
767,Carbonic acid,62.025,CH2O3,"InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)",C(=O)(O)O,BVKZGUZCCUSVTD-UHFFFAOYSA-N,11,-0.1,19,21,9,6,2,29,15,1,992,1096,470,294,104,1146,783,52,8,102
768,Hydrogen cyanide,27.025,CHN,InChI=1S/CHN/c1-2/h1H,C#N,LELOWRISYMNNSU-UHFFFAOYSA-N,17,0.1,19,5,4,16,2,42,17,NA,881,232,185,741,93,1946,788,NA,7,105
772,Enoxaparin,1134.9,C26H42N2O37S5,"InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O,HTTJABKRGRZYRN-UHFFFAOYSA-N,14,-10.8,13,1,2,3,NA,6,NA,NA,587,45,90,136,NA,271,NA,NA,5,25
773,DL-Histidine,155.15,C6H9N3O2,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)",C1=C(NC=N1)CC(C(=O)O)N,HNDVDQJCIGZPNO-UHFFFAOYSA-N,8,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
774,Histamine,111.15,C5H9N3,"InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)",C1=C(NC=N1)CCN,NTYJJOPFIAHURM-UHFFFAOYSA-N,16,-0.7,244,72,19,150,2,162,32,2,8137,2401,634,5002,67,5402,1067,67,8,683
777,4-Amino-5-hydroxymethyl-2-methylpyrimidine,139.16,C6H9N3O,"InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)",CC1=NC=C(C(=N1)N)CO,VUTBELPREDJDDH-UHFFFAOYSA-N,10,-0.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,1,1
778,DL-Homocysteine,135.19,C4H9NO2S,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)",C(CS)C(C(=O)O)N,FFFHZYDWPBMWHY-UHFFFAOYSA-N,9,-3.4,26,16,NA,10,NA,22,NA,NA,1537,946,NA,591,NA,1300,NA,NA,4,74
779,DL-Homoserine,119.12,C4H9NO3,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)",C(CO)C(C(=O)O)N,UKAUYVFTDYCKQA-UHFFFAOYSA-N,8,-4.4,1,1,NA,NA,NA,1,NA,NA,69,69,NA,NA,NA,69,NA,NA,3,3
780,Homogentisic acid,168.15,C8H8O4,"InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)",C1=CC(=C(C=C1O)CC(=O)O)O,IGMNYECMUMZDDF-UHFFFAOYSA-N,11,0.5,3,1,NA,5,NA,7,2,NA,180,72,NA,301,NA,421,120,NA,5,18
781,Thiocyanic acid,59.09,CHNS,InChI=1S/CHNS/c2-1-3/h3H,C(#N)S,ZMZDMBWJUHKJPS-UHFFFAOYSA-N,12,0.6,3,2,1,1,NA,6,2,NA,163,108,54,54,NA,459,108,NA,6,15
785,Hydroquinone,110.11,C6H6O2,"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H",C1=CC(=CC=C1O)O,QIGBRXMKCJKVMJ-UHFFFAOYSA-N,17,0.6,11,NA,NA,5,NA,19,NA,NA,562,NA,NA,255,NA,970,NA,NA,3,35
795,Imidazole,68.08,C3H4N2,"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)",C1=CN=CN1,RAXXELZNTBOGNW-UHFFFAOYSA-N,15,-0.1,75,11,NA,10,NA,50,3,NA,3603,529,NA,480,NA,2402,144,NA,5,149
798,Indole,117.15,C8H7N,"InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H",C1=CC=C2C(=C1)C=CN2,SIKJAQJRHWYJAI-UHFFFAOYSA-N,15,2.1,97,12,6,42,NA,65,7,NA,4597,569,284,1991,NA,3081,332,NA,6,229
799,1-C-(Indol-3-yl)glycerol 3-phosphate,287.21,C11H14NO6P,"InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)",C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O,NQEQTYPJSIEPHW-UHFFFAOYSA-N,6,-1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
800,Indole-3-acetaldehyde,159.18,C10H9NO,"InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2",C1=CC=C2C(=C1)C(=CN2)CC=O,WHOOUMGHGSPMGR-UHFFFAOYSA-N,9,1.3,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
802,Indole-3-acetic acid,175.18,C10H9NO2,"InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)",C1=CC=C2C(=C1)C(=CN2)CC(=O)O,SEOVTRFCIGRIMH-UHFFFAOYSA-N,15,1.4,8,2,NA,NA,NA,7,NA,NA,388,97,NA,NA,NA,340,NA,NA,3,17
803,Indole-3-pyruvic acid,203.19,C11H9NO3,"InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)",C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,RSTKLPZEZYGQPY-UHFFFAOYSA-N,12,1.3,2,1,NA,NA,NA,1,NA,NA,149,75,NA,NA,NA,75,NA,NA,3,4
811,Itaconic acid,130.1,C5H6O4,"InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)",C=C(CC(=O)O)C(=O)O,LVHBHZANLOWSRM-UHFFFAOYSA-N,13,-0.1,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,257,NA,NA,1,4
823,Choline alfoscerate;L-alpha-GPC;L-alpha-Lecithin,258.23,C8H21NO6P,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1",C[N+](C)(C)CCOP(=O)(O)OCC(CO)O,SUHOQUVVVLNYQR-UHFFFAOYSA-O,2,-2.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
824,DL-Norvaline,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CCCC(C(=O)O)N,SNDPXSYFESPGGJ-UHFFFAOYSA-N,7,-2.1,2,1,NA,NA,NA,1,NA,NA,146,73,NA,NA,NA,73,NA,NA,3,4
825,4-Hydroxyproline,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)",C1C(CNC1C(=O)O)O,PMMYEEVYMWASQN-UHFFFAOYSA-N,6,-3.3,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
828,Argininosuccinate,290.27,C10H18N4O6,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)",C(CC(C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O,KDZOASGQNOPSCU-UHFFFAOYSA-N,4,-4.7,9,1,NA,NA,NA,8,1,NA,528,59,NA,NA,NA,469,59,NA,4,19
833,DL-Citrulline,175.19,C6H13N3O3,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)",C(CC(C(=O)O)N)CNC(=O)N,RHGKLRLOHDJJDR-UHFFFAOYSA-N,7,-4.3,4,NA,NA,NA,NA,1,NA,NA,306,NA,NA,NA,NA,77,NA,NA,2,5
834,Cystathionine,222.26,C7H14N2O4S,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)",C(CSCC(C(=O)O)N)C(C(=O)O)N,ILRYLPWNYFXEMH-UHFFFAOYSA-N,8,-6,17,6,2,5,NA,16,NA,NA,966,341,114,284,NA,909,NA,NA,5,46
836,DL-Dopa,197.19,C9H11NO4,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)",C1=CC(=C(C=C1CC(C(=O)O)N)O)O,WTDRDQBEARUVNC-UHFFFAOYSA-N,12,-2.7,25,51,13,526,21,83,361,8,1259,2569,655,26495,1058,4181,18184,403,8,1088
838,Adrenaline,183.2,C9H13NO3,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3",CNCC(C1=CC(=C(C=C1)O)O)O,UCTWMZQNUQWSLP-UHFFFAOYSA-N,15,-1.4,37,9,2,75,NA,34,21,NA,1497,364,81,3034,NA,1375,850,NA,6,178
843,5-Oxo-5-(phosphonooxy)norvaline,227.11,C5H10NO7P,"InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)",C(CC(=O)OP(=O)(O)O)C(C(=O)O)N,PJRXVIJAERNUIP-UHFFFAOYSA-N,4,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
846,Kynurenine,208.21,C10H12N2O3,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)",C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N,YGPSJZOEDVAXAB-UHFFFAOYSA-N,10,-2.2,166,64,119,82,NA,337,12,2,7905,3048,5667,3905,NA,16048,571,95,7,782
847,Methionine sulfoxide,165.21,C5H11NO3S,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CS(=O)CCC(C(=O)O)N,QEFRNWWLZKMPFJ-UHFFFAOYSA-N,11,-4.1,44,3,1,19,NA,43,NA,NA,2663,182,61,1150,NA,2602,NA,NA,5,110
849,Pipecolic acid,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)",C1CCNC(C1)C(=O)O,HXEACLLIILLPRG-UHFFFAOYSA-N,11,-2.3,1,NA,1,1,NA,6,NA,NA,64,NA,64,64,NA,383,NA,NA,4,9
857,DL-Leucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)",CC(C)CC(C(=O)O)N,ROHFNLRQFUQHCH-UHFFFAOYSA-N,8,-1.5,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
863,Lipoamide,205.3,C8H15NOS2,"InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)",C1CSSC1CCCCC(=O)N,FCCDDURTIIUXBY-UHFFFAOYSA-N,13,1,6,3,1,4,NA,11,NA,NA,391,196,65,261,NA,718,NA,NA,5,25
864,Thioctic acid,206.3,C8H14O2S2,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)",C1CSSC1CCCCC(=O)O,AGBQKNBQESQNJD-UHFFFAOYSA-N,14,1.7,133,27,10,52,NA,167,10,NA,6312,1281,475,2468,NA,7925,475,NA,6,399
866,DL-Lysine,146.19,C6H14N2O2,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)",C(CCN)CC(C(=O)O)N,KDXKERNSBIXSRK-UHFFFAOYSA-N,10,-3,15,NA,NA,15,1,27,3,NA,778,NA,NA,778,52,1401,156,NA,5,61
867,Malonic acid,104.06,C3H4O4,"InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)",C(C(=O)O)C(=O)O,OFOBLEOULBTSOW-UHFFFAOYSA-N,15,-0.8,14,2,49,27,NA,54,2,1,828,112,2896,1596,NA,3192,118,56,7,149
871,Globotriose,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2",C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-UHFFFAOYSA-N,10,-6.9,3,1,NA,NA,NA,4,1,NA,157,52,NA,NA,NA,209,52,NA,4,9
872,Melibiose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2",C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-UHFFFAOYSA-N,8,-4.7,2,NA,2,6,NA,6,NA,NA,128,NA,128,383,NA,383,NA,NA,4,16
875,Tartaric acid,150.09,C4H6O6,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)",C(C(C(=O)O)O)(C(=O)O)O,FEWJPZIEWOKRBE-UHFFFAOYSA-N,15,-1.9,11,2,3,5,1,6,NA,NA,637,149,226,282,56,348,NA,NA,6,28
876,DL-Methionine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CSCCC(C(=O)O)N,FFEARJCKVFRZRR-UHFFFAOYSA-N,13,-1.9,376,192,29,133,1,321,26,11,14317,7311,1104,5064,38,12223,990,419,8,1089
878,Methanethiol,48.11,CH4S,"InChI=1S/CH4S/c1-2/h2H,1H3",CS,LSDPWZHWYPCBBB-UHFFFAOYSA-N,13,0.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,63,NA,126,NA,NA,2,3
880,Methylglyoxal,72.06,C3H4O2,"InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3",CC(=O)C=O,AIJULSRZWUXGPQ-UHFFFAOYSA-N,14,-0.4,116,11,NA,49,NA,142,12,NA,5819,552,NA,2458,NA,7123,602,NA,5,330
887,Methanol,32.042,CH4O,"InChI=1S/CH4O/c1-2/h2H,1H3",CO,OKKJLVBELUTLKV-UHFFFAOYSA-N,17,-0.5,219,35,4,52,1,176,30,1,8244,1317,151,1957,38,6625,1129,38,8,518
890,Phytic acid,660.04,C6H18O24P6,"InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)",C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,IMQLKJBTEOYOSI-UHFFFAOYSA-N,15,-10.3,11,1,1,6,NA,11,1,NA,576,52,52,314,NA,576,52,NA,6,31
892,Inositol,180.16,C6H12O6,InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H,C1(C(C(C(C(C1O)O)O)O)O)O,CDAISMWEOUEBRE-UHFFFAOYSA-N,15,-3.7,338,130,28,59,2,234,9,6,14289,5496,1184,2494,85,9892,380,254,8,806
896,Melatonin,232.28,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)",CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC,DRLFMBDRBRZALE-UHFFFAOYSA-N,16,0.8,594,212,58,353,6,700,87,30,22608,8069,2207,13435,228,26642,3311,1142,8,2040
899,N-Acetylhexosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)",CC(=O)NC1C(C(C(OC1O)CO)O)O,OVRNDRQMDRJTHS-UHFFFAOYSA-N,10,-1.7,72,7,2,6,NA,62,NA,1,3555,346,99,296,NA,3061,NA,49,6,150
903,N-Acetyl-5-hydroxytryptamine,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)",CC(=O)NCCC1=CNC2=C1C=C(C=C2)O,MVAWJSIDNICKHF-UHFFFAOYSA-N,12,0.5,14,2,NA,3,NA,14,1,NA,905,129,NA,194,NA,905,65,NA,5,34
904,Acetanilide,135.16,C8H9NO,"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)",CC(=O)NC1=CC=CC=C1,FZERHIULMFGESH-UHFFFAOYSA-N,15,1.2,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
906,Sialic acid,309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)",CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-UHFFFAOYSA-N,8,-3.5,92,15,5,13,NA,96,1,NA,3838,626,209,542,NA,4005,42,NA,6,222
910,N-Formylkynurenine,236.22,C11H12N2O4,"InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)",C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)NC=O,BYHJHXPTQMMKCA-UHFFFAOYSA-N,9,-2.3,5,NA,NA,NA,NA,6,NA,NA,352,NA,NA,NA,NA,422,NA,NA,2,11
912,"1H-Imidazole-4-ethanamine, N-methyl-",125.17,C6H11N3,"InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)",CNCCC1=CN=CN1,PHSPJQZRQAJPPF-UHFFFAOYSA-N,9,-0.2,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,216,NA,144,NA,NA,2,5
916,N1-Acetylspermine,244.38,C12H28N4O,"InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)",CC(=O)NCCCNCCCCNCCCN,GUNURVWAJRRUAV-UHFFFAOYSA-N,11,-0.8,2,NA,NA,1,NA,1,NA,NA,146,NA,NA,73,NA,73,NA,NA,3,4
926,"[[5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",664.4,C21H28N7O14P2,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1",C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-UHFFFAOYSA-O,3,-5.9,5,NA,NA,2,NA,9,NA,NA,345,NA,NA,138,NA,621,NA,NA,3,16
929,Nadide phosphate monosodium,744.4,C21H29N7O17P3,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1",C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,XJLXINKUBYWONI-UHFFFAOYSA-O,3,-7,NA,NA,1,1,NA,1,NA,NA,NA,NA,78,78,NA,78,NA,NA,3,3
930,NADP(H),745.4,C21H30N7O17P3,"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)",C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,ACFIXJIJDZMPPO-UHFFFAOYSA-N,5,-6.8,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,66,NA,NA,2,2
931,Naphthalene,128.169,C10H8,InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H,C1=CC=C2C=CC=CC2=C1,UFWIBTONFRDIAS-UHFFFAOYSA-N,16,3.3,23,NA,NA,3,NA,16,NA,NA,1202,NA,NA,157,NA,836,NA,NA,3,42
932,"5,7-Dihydroxy-2-(4-hydroxyphenyl)chroman-4-one",272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2",C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,FTVWIRXFELQLPI-UHFFFAOYSA-N,13,2.4,42,7,1,21,NA,60,2,NA,2267,378,54,1134,NA,3239,108,NA,6,133
936,Nicotinamide,122.12,C6H6N2O,"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)",C1=CC(=CN=C1)C(=O)N,DFPAKSUCGFBDDF-UHFFFAOYSA-N,17,-0.4,145,120,23,107,NA,188,29,2,6217,5145,986,4588,NA,8061,1243,86,7,614
938,Nicotinic acid,123.11,C6H5NO2,"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)",C1=CC(=CN=C1)C(=O)O,PVNIIMVLHYAWGP-UHFFFAOYSA-N,17,0.4,32,63,8,39,NA,70,3,NA,1426,2808,357,1738,NA,3120,134,NA,6,215
939,"[5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",335.23,C11H16N2O8P,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1",C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N,DAYLJWODMCOQEW-UHFFFAOYSA-O,1,-3.4,17,3,3,5,NA,64,NA,NA,1059,187,187,312,NA,3988,NA,NA,5,92
941,"1-[3,4-Dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid",336.21,C11H15NO9P,"InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1",C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,JOUIQRNQJGXQDC-UHFFFAOYSA-O,4,-2.7,2,NA,1,NA,NA,8,NA,NA,157,NA,78,NA,NA,628,NA,NA,3,11
942,3-(1-Methylpyrrolidin-2-yl)pyridine,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3",CN1CCCC1C2=CN=CC=C2,SNICXCGAKADSCV-UHFFFAOYSA-N,13,1.2,14,2,NA,7,NA,4,2,2,962,137,NA,481,NA,275,137,137,6,31
949,"N,N-Dimethylaniline",121.18,C8H11N,"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3",CN(C)C1=CC=CC=C1,JLTDJTHDQAWBAV-UHFFFAOYSA-N,16,2.3,4,NA,NA,NA,NA,1,1,NA,287,NA,NA,NA,NA,72,72,NA,3,6
951,"4-(2-Amino-1-hydroxyethyl)benzene-1,2-diol",169.18,C8H11NO3,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2",C1=CC(=C(C=C1C(CN)O)O)O,SFLSHLFXELFNJZ-UHFFFAOYSA-N,11,-1.2,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
957,1-Octanol,130.229,C8H18O,"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3",CCCCCCCCO,KBPLFHHGFOOTCA-UHFFFAOYSA-N,16,3,16,3,1,3,NA,13,2,NA,875,164,55,164,NA,711,109,NA,6,38
964,3-Hydroxypyruvic acid,104.06,C3H4O4,"InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)",C(C(=O)C(=O)O)O,HHDDCCUIIUWNGJ-UHFFFAOYSA-N,12,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
965,9-Octadecenoic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)",CCCCCCCCC=CCCCCCCCC(=O)O,ZQPPMHVWECSIRJ-UHFFFAOYSA-N,7,6.5,1,1,NA,1,NA,1,NA,NA,79,79,NA,79,NA,79,NA,NA,4,4
967,Orotic acid,156.1,C5H4N2O4,"InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)",C1=C(NC(=O)NC1=O)C(=O)O,PXQPEWDEAKTCGB-UHFFFAOYSA-N,14,-1.4,6,NA,NA,1,NA,3,1,NA,325,NA,NA,54,NA,163,77,NA,4,11
970,Oxalacetic acid,132.07,C4H4O5,"InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)",C(C(=O)C(=O)O)C(=O)O,KHPXUQMNIQBQEV-UHFFFAOYSA-N,12,-0.6,7,NA,1,4,NA,18,NA,NA,375,NA,54,214,NA,965,NA,NA,4,30
971,Oxalic acid,90.03,C2H2O4,"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)",C(=O)(C(=O)O)O,MUBZPKHOEPUJKR-UHFFFAOYSA-N,15,-0.3,5,3,NA,1,NA,8,2,NA,231,140,NA,65,NA,370,93,NA,5,19
974,Oxamic acid,89.05,C2H3NO3,"InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)",C(=O)(C(=O)O)N,SOWBFZRMHSNYGE-UHFFFAOYSA-N,13,-0.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,2,2
978,4-Aminobenzoic acid,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)",C1=CC(=CC=C1C(=O)O)N,ALYNCZNDIQEVRV-UHFFFAOYSA-N,16,0.8,6,NA,NA,1,NA,4,1,NA,332,NA,NA,55,NA,221,55,NA,4,12
979,4-Hydroxyphenylpyruvic acid,180.16,C9H8O4,"InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",C1=CC(=CC=C1CC(=O)C(=O)O)O,KKADPXVIOXHVKN-UHFFFAOYSA-N,10,0.9,1,1,NA,1,NA,3,1,NA,67,67,NA,67,NA,202,67,NA,5,7
980,4-Nitrophenol,139.11,C6H5NO3,"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H",C1=CC(=CC=C1[N+](=O)[O-])O,BTJIUGUIPKRLHP-UHFFFAOYSA-N,16,1.9,2,NA,NA,3,NA,1,1,NA,113,NA,NA,169,NA,56,56,NA,4,7
985,Palmitic acid,256.42,C16H32O2,"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)",CCCCCCCCCCCCCCCC(=O)O,IPCSVZSSVZVIGE-UHFFFAOYSA-N,16,6.4,84,15,12,16,NA,95,2,2,3471,620,496,661,NA,3925,83,83,7,226
991,Parathion,291.26,C10H14NO5PS,"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],LCCNCVORNKJIRZ-UHFFFAOYSA-N,15,3.8,6,NA,NA,6,NA,6,1,NA,335,NA,NA,335,NA,335,56,NA,4,19
992,Pentachlorophenol,266.3,C6HCl5O,InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O,IZUPBVBPLAPZRR-UHFFFAOYSA-N,16,5.1,1,NA,NA,NA,NA,1,NA,NA,57,NA,NA,NA,NA,57,NA,NA,2,2
994,DL-Phenylalanine,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)",C1=CC=C(C=C1)CC(C(=O)O)N,COLNVLDHVKWLRT-UHFFFAOYSA-N,12,-1.5,66,6,2,16,NA,25,2,NA,3242,295,98,786,NA,1228,98,NA,6,117
995,Phenanthrene,178.23,C14H10,InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H,C1=CC=C2C(=C1)C=CC3=CC=CC=C32,YNPNZTXNASCQKK-UHFFFAOYSA-N,15,4.5,7,2,1,2,NA,8,NA,NA,382,109,55,109,NA,437,NA,NA,5,20
996,Phenol,94.11,C6H6O,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",C1=CC=C(C=C1)O,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,17,1.5,79,11,2,35,NA,110,7,NA,3366,469,85,1491,NA,4687,298,NA,6,244
997,Phenylpyruvic acid,164.16,C9H8O3,"InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)",C1=CC=C(C=C1)CC(=O)C(=O)O,BTNMPGBKDVTSJY-UHFFFAOYSA-N,13,1.3,3,2,NA,1,NA,2,NA,NA,198,132,NA,70,NA,132,NA,NA,4,8
998,Phenylacetaldehyde,120.15,C8H8O,"InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2",C1=CC=C(C=C1)CC=O,DTUQWGWMVIHBKE-UHFFFAOYSA-N,13,1.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,74,NA,74,74,NA,3,3
999,Phenylacetic acid,136.15,C8H8O2,"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)",C1=CC=C(C=C1)CC(=O)O,WLJVXDMOQOGPHL-UHFFFAOYSA-N,17,1.4,4,1,2,2,NA,3,2,NA,251,63,117,117,NA,175,117,NA,6,14
1000,2-Amino-1-phenylethanol,137.18,C8H11NO,"InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2",C1=CC=C(C=C1)C(CN)O,ULSIYEODSMZIPX-UHFFFAOYSA-N,11,0.1,1,NA,NA,6,NA,1,3,NA,64,NA,NA,387,NA,64,193,NA,4,11
1001,Phenethylamine,121.18,C8H11N,"InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2",C1=CC=C(C=C1)CCN,BHHGXPLMPWCGHP-UHFFFAOYSA-N,15,1.4,17,2,1,77,1,27,22,NA,955,112,56,4328,56,1518,1236,NA,7,147
1005,Phosphoenolpyruvate,168.04,C3H5O6P,"InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)",C=C(C(=O)O)OP(=O)(O)O,DTBNBXWJWCWCIK-UHFFFAOYSA-N,12,-1.1,13,3,2,3,NA,11,NA,NA,628,145,97,145,NA,531,NA,NA,5,32
1014,Phosphocholine,184.15,C5H15NO4P,"InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1",C[N+](C)(C)CCOP(=O)(O)O,YHHSONZFOIEMCP-UHFFFAOYSA-O,10,-1.5,41,9,2,8,NA,31,NA,1,2025,445,99,395,NA,1531,NA,49,6,92
1015,2-Aminoethyl dihydrogen phosphate,141.06,C2H8NO4P,"InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)",C(COP(=O)(O)O)N,SUHOOTKUPISOBE-UHFFFAOYSA-N,12,-4.8,17,3,1,8,NA,14,2,NA,958,169,56,451,NA,789,113,NA,6,45
1017,Phthalic acid,166.13,C8H6O4,"InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)",C1=CC=C(C(=C1)C(=O)O)C(=O)O,XNGIFLGASWRNHJ-UHFFFAOYSA-N,16,0.7,2,1,1,2,NA,4,1,1,108,54,67,133,NA,216,67,54,7,12
1018,Picolinic acid,123.11,C6H5NO2,"InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)",C1=CC=NC(=C1)C(=O)O,SIOXPEMLGUPBBT-UHFFFAOYSA-N,13,0.8,13,3,4,4,NA,15,1,1,844,195,260,260,NA,974,65,65,7,41
1021,Porphobilinogen,226.23,C10H14N2O4,"InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)",C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O,QSHWIQZFGQKFMA-UHFFFAOYSA-N,10,-3.5,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,NA,1,1
1024,Pyrroloquinoline quinone,330.21,C14H6N2O8,"InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)",C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O,MMXZSJMASHPLLR-UHFFFAOYSA-N,12,-0.1,5,1,NA,11,NA,12,NA,NA,332,66,NA,731,NA,797,NA,NA,4,29
1028,Prephenic acid,226.18,C10H10O6,"InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)",C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O,FPWMCUPFBRFMLH-UHFFFAOYSA-N,8,-0.5,2,NA,NA,1,NA,NA,NA,NA,151,NA,NA,75,NA,NA,NA,NA,2,3
1029,"2,6-Diamino-5-hydroxyhexanoic acid",162.19,C6H14N2O3,"InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)",C(CC(C(=O)O)N)C(CN)O,YSMODUONRAFBET-UHFFFAOYSA-N,8,-4.2,1,NA,1,1,NA,2,1,NA,75,NA,75,75,NA,149,75,NA,5,6
1030,Propylene glycol,76.09,C3H8O2,"InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3",CC(CO)O,DNIAPMSPPWPWGF-UHFFFAOYSA-N,17,-0.9,8,1,NA,4,NA,9,1,NA,402,50,NA,201,NA,453,50,NA,5,23
1031,Propanol,60.1,C3H8O,"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3",CCCO,BDERNNFJNOPAEC-UHFFFAOYSA-N,15,0.3,6,2,NA,4,NA,5,1,1,342,114,NA,228,NA,285,57,57,6,19
1032,Propionic acid,74.08,C3H6O2,"InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)",CCC(=O)O,XBDQKXXYIPTUBI-UHFFFAOYSA-N,16,0.3,14,5,2,10,NA,22,1,1,689,246,98,547,NA,1083,55,49,7,55
1043,Pteridine,132.12,C6H4N4,InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H,C1=CN=C2C(=N1)C=NC=N2,CPNGPNLZQNNVQM-UHFFFAOYSA-N,7,-0.6,4,1,NA,8,NA,8,5,NA,245,61,NA,490,NA,490,306,NA,5,26
1044,Purine,120.11,C5H4N4,"InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)",C1=C2C(=NC=N1)N=CN2,KDCGOANMDULRCW-UHFFFAOYSA-N,11,-0.4,85,19,16,58,1,135,9,4,3521,787,663,2402,41,5592,373,166,8,327
1045,"1,4-Diaminobutane",88.15,C4H12N2,InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2,C(CCN)CN,KIDHWZJUCRJVML-UHFFFAOYSA-N,17,-0.9,35,6,4,15,NA,31,2,1,1710,293,195,733,NA,1514,98,49,7,94
1046,Pyrazinamide,123.11,C5H5N3O,"InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)",C1=CN=C(C=N1)C(=O)N,IPEHBUMCGVEMRF-UHFFFAOYSA-N,16,-0.6,3,4,NA,2,NA,1,NA,NA,142,190,NA,95,NA,47,NA,NA,4,10
1048,Pyrazole,68.08,C3H4N2,"InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)",C1=CNN=C1,WTKZEGDFNFYCGP-UHFFFAOYSA-N,13,0.3,22,NA,1,12,NA,19,1,NA,1187,NA,54,647,NA,1025,54,NA,5,55
1049,Pyridine,79.1,C5H5N,InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H,C1=CC=NC=C1,JUJWROOIHBZHMG-UHFFFAOYSA-N,15,0.7,46,8,2,33,3,37,34,NA,2303,401,100,1652,173,1853,1962,NA,7,163
1050,Pyridoxal,167.16,C8H9NO3,"InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3",CC1=NC=C(C(=C1O)C=O)CO,RADKZDMFGJYCBB-UHFFFAOYSA-N,14,0,10,2,1,1,1,8,1,NA,589,118,59,59,59,472,59,NA,7,24
1051,Pyridoxal phosphate,247.14,C8H10NO6P,"InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)",CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O,NGVDGCNFYWLIFO-UHFFFAOYSA-N,12,-1.1,44,22,9,24,NA,47,7,2,2216,1108,453,1209,NA,2368,353,101,7,155
1052,Pyridoxamine,168.19,C8H12N2O2,"InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3",CC1=NC=C(C(=C1O)CN)CO,NHZMQXZHNVQTQA-UHFFFAOYSA-N,11,-1,13,4,NA,NA,1,11,NA,NA,824,253,NA,NA,63,697,NA,NA,4,29
1053,Pyridoxamine phosphate,248.17,C8H13N2O5P,"InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)",CC1=NC=C(C(=C1O)CN)COP(=O)(O)O,ZMJGSOSNSPKHNH-UHFFFAOYSA-N,12,-4.4,NA,NA,1,NA,NA,NA,1,NA,NA,NA,71,NA,NA,NA,71,NA,2,2
1054,Pyridoxine,169.18,C8H11NO3,"InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3",CC1=NC=C(C(=C1O)CO)CO,LXNHXLLTXMVWPM-UHFFFAOYSA-N,15,-0.8,97,83,11,53,2,59,37,1,4195,3590,476,2292,93,2552,1600,46,8,343
1055,Pyridoxine phosphate,249.16,C8H12NO6P,"InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)",CC1=NC=C(C(=C1O)CO)COP(=O)(O)O,WHOMFKWHIQZTHY-UHFFFAOYSA-N,9,-1.9,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
1056,Dihydropyrimidine,82.1,C4H6N2,"InChI=1S/C4H6N2/c1-2-5-4-6-3-1/h1-3,5H,4H2",C1NC=CC=N1,WCFAPJDPAPDDAQ-UHFFFAOYSA-N,2,-0.3,1,NA,NA,2,NA,1,NA,NA,72,NA,NA,144,NA,72,NA,NA,3,4
1057,Pyrogallol,126.11,C6H6O3,"InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H",C1=CC(=C(C(=C1)O)O)O,WQGWDDDVZFFDIG-UHFFFAOYSA-N,16,0.5,11,3,NA,4,NA,10,NA,NA,663,181,NA,241,NA,602,NA,NA,4,28
1060,Pyruvic acid,88.06,C3H4O3,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)",CC(=O)C(=O)O,LCTONWCANYUPML-UHFFFAOYSA-N,15,-0.3,188,53,42,83,NA,306,19,1,6962,1963,1555,3074,NA,11331,704,37,7,692
1065,6'-Methoxycinchonan-9-ol,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3",COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O,LOUPRKONTZGTKE-UHFFFAOYSA-N,13,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,620,191,NA,5,106
1066,Quinolinic acid,167.12,C7H5NO4,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)",C1=CC(=C(N=C1)C(=O)O)C(=O)O,GJAWHXHKYYXBSV-UHFFFAOYSA-N,14,0.2,114,54,413,71,1,467,22,1,5868,2780,21260,3655,51,24040,1132,51,8,1143
1068,Dimethyl sulfide,62.14,C2H6S,InChI=1S/C2H6S/c1-3-2/h1-2H3,CSC,QMMFVYPAHWMCMS-UHFFFAOYSA-N,14,0.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,64,NA,64,NA,NA,2,2
1079,S-(5'-Adenosyl)-L-methionine,399.4,C15H23N6O5S,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1",C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,MEFKEPWMEQBLKI-UHFFFAOYSA-O,3,-3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
1080,Rhinathiol,179.2,C5H9NO4S,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)",C(C(C(=O)O)N)SCC(=O)O,GBFLZEXEOZUWRN-UHFFFAOYSA-N,13,-3.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
1088,Sarcosine,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)",CNCC(=O)O,FSYKKLYZXJSNPZ-UHFFFAOYSA-N,13,-2.8,7,3,1,3,NA,7,NA,1,400,171,57,171,NA,400,NA,57,6,22
1102,Spermidine,145.25,C7H19N3,"InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2",C(CCNCCCN)CN,ATHGHQPFGPMSJY-UHFFFAOYSA-N,15,-1,42,13,7,23,NA,69,3,NA,2010,622,335,1101,NA,3302,144,NA,6,157
1103,Spermine,202.34,C10H26N4,"InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2",C(CCNCCCN)CNCCCN,PFNFFQXMRSDOHW-UHFFFAOYSA-N,14,-1.1,38,6,3,23,NA,60,3,NA,1817,287,143,1100,NA,2869,143,NA,6,133
1107,Sterol,248.4,C17H28O,"InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2",C1CC2CCC3C4CCC(CC4CCC3C2C1)O,FPXSXMFOYWRHDX-UHFFFAOYSA-N,6,5.1,130,30,15,23,NA,161,8,NA,5414,1249,625,958,NA,6705,333,NA,6,367
1110,Succinic acid,118.09,C4H6O4,"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)",C(CC(=O)O)C(=O)O,KDYFGRWQOYBRFD-UHFFFAOYSA-N,17,-0.6,66,20,127,82,1,211,31,3,2780,842,5349,3454,42,8887,1306,126,8,541
1112,Succinic semialdehyde,102.09,C4H6O3,"InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)",C(CC(=O)O)C=O,UIUJIQZEACWQSV-UHFFFAOYSA-N,10,-0.8,4,NA,NA,1,NA,9,NA,NA,253,NA,NA,63,NA,570,NA,NA,3,14
1115,Hex-2-ulofuranosyl hexopyranoside,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2",C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,CZMRCDWAGMRECN-UHFFFAOYSA-N,10,-3.7,279,113,8,62,2,220,11,NA,9073,3675,260,2016,65,7154,358,NA,7,695
1123,Taurine,125.15,C2H7NO3S,"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)",C(CS(=O)(=O)O)N,XOAAWQZATWQOTB-UHFFFAOYSA-N,17,-4.1,106,30,27,62,NA,144,14,1,4544,1286,1157,2658,NA,6173,600,43,7,384
1127,Tetrahydrothiophene,88.17,C4H8S,InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2,C1CCSC1,RAOIDOHSFRTOEL-UHFFFAOYSA-N,13,1.4,1,NA,1,1,NA,NA,NA,NA,78,NA,78,78,NA,NA,NA,NA,3,3
1130,Thiamine,265.36,C12H17N4OS,"InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1",CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO,JZRWCGZRTZMZEH-UHFFFAOYSA-N,17,1,122,113,8,26,2,146,10,2,5325,4932,349,1135,87,6373,436,108,8,429
1131,Thiamine monophosphate,345.34,C12H18N4O4PS,"InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1",CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O,HZSAJDVWZRBGIF-UHFFFAOYSA-O,10,-0.1,6,2,NA,NA,NA,1,NA,NA,432,144,NA,NA,NA,75,NA,NA,3,9
1132,Thiamine diphosphate,425.32,C12H19N4O7P2S,"InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1",CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O,AYEKOFBPNLCAJY-UHFFFAOYSA-O,10,-1.2,21,8,NA,2,NA,22,NA,NA,1238,474,NA,135,NA,1297,NA,NA,4,53
1133,Thioglycolic acid,92.12,C2H4O2S,"InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)",C(C(=O)O)S,CWERGRDVMFNCDR-UHFFFAOYSA-N,15,0.1,1,NA,NA,1,NA,7,1,NA,53,NA,NA,65,NA,368,65,NA,4,10
1135,Thymine,126.11,C5H6N2O2,"InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)",CC1=CNC(=O)NC1=O,RWQNBRDOKXIBIV-UHFFFAOYSA-N,12,-0.6,15,2,2,5,NA,20,NA,NA,746,100,100,249,NA,995,NA,NA,5,44
1140,Toluene,92.14,C7H8,"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3",CC1=CC=CC=C1,YXFVVABEGXRONW-UHFFFAOYSA-N,17,2.7,11,13,NA,8,NA,12,3,NA,536,633,NA,390,NA,584,146,NA,5,47
1145,Trimethylamine oxide,75.11,C3H9NO,"InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3",C[N+](C)(C)[O-],UYPYRKYUKCHHIB-UHFFFAOYSA-N,10,-0.3,25,8,2,12,NA,26,1,NA,1338,428,107,642,NA,1392,54,NA,6,74
1146,Trimethylamine,59.11,C3H9N,InChI=1S/C3H9N/c1-4(2)3/h1-3H3,CN(C)C,GETQZCLCWQTVFV-UHFFFAOYSA-N,15,0.3,4,2,NA,3,NA,5,2,NA,232,116,NA,174,NA,290,116,NA,5,16
1148,DL-Tryptophan,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)",C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N,QIVBCDIJIAJPQS-UHFFFAOYSA-N,13,-1.1,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
1150,Tryptamine,160.22,C10H12N2,"InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2",C1=CC=C2C(=C1)C(=CN2)CCN,APJYDQYYACXCRM-UHFFFAOYSA-N,13,1.6,17,1,3,21,NA,16,5,1,986,58,174,1218,NA,928,290,58,7,64
1151,Deoxythymidine triphosphate,482.17,C10H17N2O14P3,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,NHVNXKFIZYSCEB-UHFFFAOYSA-N,4,-5,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
1153,DL-Tyrosine,181.19,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)",C1=CC(=CC=C1CC(C(=O)O)N)O,OUYCCCASQSFEME-UHFFFAOYSA-N,9,-2.3,117,11,1,40,NA,87,2,3,5450,512,47,1863,NA,4053,93,140,7,261
1167,Uridine diphosphate N-acetylgalactosamine,607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)",CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-UHFFFAOYSA-N,9,-6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
1172,"[5-(2,4-Dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",324.18,C9H13N2O9P,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)",C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O,DJJCXFVJDGTHFX-UHFFFAOYSA-N,5,-3.6,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
1174,Uracil,112.09,C4H4N2O2,"InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)",C1=CNC(=O)NC1=O,ISAKRJDGNUQOIC-UHFFFAOYSA-N,14,-1.1,16,5,2,8,NA,39,NA,NA,773,242,97,387,NA,1885,NA,NA,5,70
1175,Uric acid,168.11,C5H4N4O3,"InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)",C12=C(NC(=O)N1)NC(=O)NC2=O,LEHOTFFKMJEONL-UHFFFAOYSA-N,12,-1.9,127,97,14,251,1,176,22,4,4444,3395,490,8784,35,6159,770,140,8,692
1176,Urea,60.056,CH4N2O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)",C(=O)(N)N,XSQUKJJJFZCRTK-UHFFFAOYSA-N,17,-1.4,184,57,26,59,NA,164,14,9,6237,1932,881,2000,NA,5559,475,305,7,513
1182,DL-Valine,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)",CC(C)C(C(=O)O)N,KZSNJWFQEVHDMF-UHFFFAOYSA-N,8,-2.3,NA,1,NA,1,NA,2,NA,NA,NA,76,NA,76,NA,153,NA,NA,3,4
1183,Vanillin,152.15,C8H8O3,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3",COC1=C(C=CC(=C1)C=O)O,MWOOGOJBHIARFG-UHFFFAOYSA-N,17,1.2,12,3,2,11,NA,19,NA,NA,702,175,117,643,NA,1111,NA,NA,5,47
1188,Xanthine,152.11,C5H4N4O2,"InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",C1=NC2=C(N1)C(=O)NC(=O)N2,LRFVTYWOQMYALW-UHFFFAOYSA-N,14,-0.7,75,23,6,66,2,112,7,2,3159,969,253,2780,84,4717,295,84,8,293
1195,Isopentenyl pyrophosphate,246.09,C5H12O7P2,"InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)",CC(=C)CCOP(=O)(O)OP(=O)(O)O,NUHSROFQTUXZQQ-UHFFFAOYSA-N,11,-0.9,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
1196,1-Pyrroline-5-carboxylic acid,113.11,C5H7NO2,"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)",C1CC(N=C1)C(=O)O,DWAKNKKXGALPNW-UHFFFAOYSA-N,9,-0.5,NA,NA,NA,NA,NA,6,NA,NA,NA,NA,NA,NA,NA,386,NA,NA,1,6
1198,Isocitric acid,192.12,C6H8O7,"InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)",C(C(C(C(=O)O)O)C(=O)O)C(=O)O,ODBLHEXUDAPZAU-UHFFFAOYSA-N,8,-1.8,10,5,3,15,NA,34,1,1,468,234,140,702,NA,1592,47,47,7,69
1203,Catechin,290.27,C15H14O6,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2",C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,PFTAWBLQPZVEMU-UHFFFAOYSA-N,12,0.4,49,13,3,34,NA,92,4,NA,2562,680,157,1778,NA,4810,209,NA,6,195
1204,Epibatidine,208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2",C1CC2C(CC1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-UHFFFAOYSA-N,11,2.2,51,9,NA,23,NA,26,4,7,3217,568,NA,1451,NA,1640,252,441,6,120
1207,Neurogard,221.3,C16H15N,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3",CC12C3=CC=CC=C3CC(N1)C4=CC=CC=C24,LBOJYSIDWZQNJS-UHFFFAOYSA-N,13,2.8,153,46,40,124,5,348,53,2,6933,2084,1812,5619,227,15768,2401,91,8,771
1214,"1-Aminocyclobutane-1,3-dicarboxylic acid",159.14,C6H9NO4,"InChI=1S/C6H9NO4/c7-6(5(10)11)1-3(2-6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)",C1C(CC1(C(=O)O)N)C(=O)O,GGMYWPBNZXRMME-UHFFFAOYSA-N,10,-3.5,1,NA,1,NA,NA,1,NA,NA,85,NA,85,NA,NA,85,NA,NA,3,3
1216,2-Amino-5-phosphonopentanoic acid,197.13,C5H12NO5P,"InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)",C(CC(C(=O)O)N)CP(=O)(O)O,VOROEQBFPPIACJ-UHFFFAOYSA-N,10,-5.3,8,7,6,13,NA,25,7,NA,447,391,335,726,NA,1395,391,NA,6,66
1218,"6-Chloro-2,3,4,5-tetrahydro-1-phenyl-1H-3-benzazepine-7,8-diol",289.75,C16H16ClNO2,"InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2",C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3,GHWJEDJMOVUXEC-UHFFFAOYSA-N,10,2.7,3,NA,2,37,NA,4,14,1,198,NA,132,2439,NA,264,923,66,6,61
1219,"7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol",247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3",CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O,BLYMJBIZMIGWFK-UHFFFAOYSA-N,10,4.1,1,NA,NA,18,NA,3,4,1,67,NA,NA,1211,NA,202,269,67,5,27
1220,8-OH-Dpat,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3",CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O,ASXGJMSKWNBENU-UHFFFAOYSA-N,10,4.1,22,6,7,48,NA,13,20,NA,1138,310,362,2483,NA,672,1034,NA,6,116
1221,alpha-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID,186.17,C7H10N2O4,"InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)",CC1=C(C(=O)NO1)CC(C(=O)O)N,UUDAMDVQRQNNHZ-UHFFFAOYSA-N,11,-3.2,406,81,71,188,7,605,52,3,17550,3501,3069,8127,303,26152,2248,130,8,1413
1222,alpha-Methyl-4-carboxyphenylglycine,209.2,C10H11NO4,"InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)",CC(C1=CC=C(C=C1)C(=O)O)(C(=O)O)N,DNCAZYRLRMTVSF-UHFFFAOYSA-N,9,-2,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,NA,NA,NA,NA,NA,1,2
1223,Bremazocine,315.4,C20H29NO2,"InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3",CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O,ZDXGFIXMPOUDFF-UHFFFAOYSA-N,9,3.9,1,2,NA,NA,NA,NA,NA,NA,70,141,NA,NA,NA,NA,NA,NA,2,3
1224,"3-Tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1h-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol",361.5,C25H31NO,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3",CC(C)(C)C1(CCN2CC3C4=CC=CC=C4CCC5=C3C(=CC=C5)C2C1)O,ZZJYIKPMDIWRSN-UHFFFAOYSA-N,5,5,2,NA,NA,7,NA,1,3,NA,142,NA,NA,495,NA,71,212,NA,4,13
1225,"6-Chloro-7,8-dihydroxy-3-allyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine",329.8,C19H20ClNO2,"InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2",C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl,HJWHHQIVUHOBQN-UHFFFAOYSA-N,9,3.9,2,NA,1,35,6,2,23,NA,135,NA,67,2361,405,135,1552,NA,6,69
1228,4-(3-Phosphonopropyl)piperazine-2-carboxylic acid,252.2,C8H17N2O5P,"InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)",C1CN(CC(N1)C(=O)O)CCCP(=O)(O)O,CUVGUPIVTLGRGI-UHFFFAOYSA-N,11,-6.8,5,NA,NA,6,1,7,4,NA,337,NA,NA,404,67,471,269,NA,5,23
1229,"4-Iodo-2,5-dimethoxyphenylisopropylamine",321.15,C11H16INO2,"InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3",CC(CC1=CC(=C(C=C1OC)I)OC)N,BGMZUEKZENQUJY-UHFFFAOYSA-N,10,2.5,4,6,1,3,NA,3,NA,NA,255,382,64,191,NA,223,NA,NA,5,17
1232,3-Amino-1-hydroxypyrrolidin-2-one,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2",C1CN(C(=O)C1N)O,HCKUBNLZMKAEIN-UHFFFAOYSA-N,10,-1.5,NA,1,NA,4,1,6,1,NA,NA,71,NA,285,71,427,71,NA,5,13
1233,Ibotenic acid,158.11,C5H6N2O4,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)",C1=C(ONC1=O)C(C(=O)O)N,IRJCBFDCFXCWGO-UHFFFAOYSA-N,11,-3.9,141,21,26,46,2,83,23,NA,7721,1150,1424,2519,110,4545,1259,NA,7,342
1235,"2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-3-allyl-6,11-dimethyl-",257.37,C17H23NO,"InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3",CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O,LGQCVMYAEFTEFN-UHFFFAOYSA-N,8,2.5,2,1,NA,NA,NA,3,NA,NA,135,67,NA,NA,NA,202,NA,NA,3,6
1237,Normetanephrine,183.2,C9H13NO3,"InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3",COC1=C(C=CC(=C1)C(CN)O)O,YNYAYWLBAHXHLL-UHFFFAOYSA-N,10,-0.9,3,1,NA,4,NA,1,4,NA,172,57,NA,230,NA,57,230,NA,5,13
1240,2-(N-Propyl-N-phenethylamino)-5-hydroxytetralin,309.4,C21H27NO,"InChI=1S/C21H27NO/c1-2-14-22(15-13-17-7-4-3-5-8-17)19-11-12-20-18(16-19)9-6-10-21(20)23/h3-10,19,23H,2,11-16H2,1H3",CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O,DEYFWGXTPWNADC-UHFFFAOYSA-N,10,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
1241,"3-Allyl-2,3,4,5-tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine",295.4,C19H21NO2,"InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2",C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O,QBUVZVXIRYFENV-UHFFFAOYSA-N,9,3.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,1,1
1242,"2,3,4,5-Tetrahydro-7,8-dihydroxy-1-phenyl-1H-3-benzazepine",255.31,C16H17NO2,"InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2",C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3,JUDKOGFHZYMDMF-UHFFFAOYSA-N,9,2.5,7,3,6,133,4,19,59,NA,390,167,334,7413,223,1059,3288,NA,7,231
1243,"8-Bromo-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-ol",332.2,C17H18BrNO,"InChI=1S/C17H18BrNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3",CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br,XFTVOHWWEQGXLS-UHFFFAOYSA-N,10,4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,2,2
1245,Vanillylmandelic acid,198.17,C9H10O5,"InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)",COC1=C(C=CC(=C1)C(C(=O)O)O)O,CGQCWMIAEPEHNQ-UHFFFAOYSA-N,13,-0.2,3,2,NA,4,NA,3,4,NA,169,112,NA,225,NA,169,225,NA,5,16
1253,Selagine,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)",CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-UHFFFAOYSA-N,10,0,264,47,NA,2,NA,42,NA,1,16237,2891,NA,123,NA,2583,NA,62,5,356
1254,Menthol,156.26,C10H20O,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3",CC1CCC(C(C1)O)C(C)C,NOOLISFMXDJSKH-UHFFFAOYSA-N,16,3,3,2,NA,6,NA,3,NA,NA,164,109,NA,328,NA,164,NA,NA,4,14
1257,"5-Propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline",219.33,C13H21N3,"InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)",CCCN1CCCC2C1CC3=C(C2)NN=C3,FTSUPYGMFAPCFZ-UHFFFAOYSA-N,7,2.3,NA,NA,NA,3,1,NA,5,NA,NA,NA,NA,237,79,NA,395,NA,3,9
1271,L-Ccg-I,159.14,C6H9NO4,"InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)",C1C(C1C(=O)O)C(C(=O)O)N,GZOVEPYOCJWRFC-UHFFFAOYSA-N,5,-3.4,NA,NA,1,1,NA,2,1,NA,NA,NA,75,75,NA,150,75,NA,4,5
1287,Gallocatechin gallate,458.4,C22H18O11,"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2",C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,WMBWREPUVVBILR-UHFFFAOYSA-N,10,1.2,3,NA,NA,NA,NA,NA,NA,NA,231,NA,NA,NA,NA,NA,NA,NA,1,3
1292,Mandelic acid,152.15,C8H8O3,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)",C1=CC=C(C=C1)C(C(=O)O)O,IWYDHOAUDWTVEP-UHFFFAOYSA-N,12,0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,66,NA,66,NA,NA,2,2
1297,(RS)-4-Carboxy-3-hydroxyphenylglycine,211.17,C9H9NO5,"InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)",C1=CC(=C(C=C1C(C(=O)O)N)O)C(=O)O,GXZSAQLJWLCLOX-UHFFFAOYSA-N,7,-1,NA,NA,NA,1,NA,2,2,NA,NA,NA,NA,82,NA,164,164,NA,3,5
1310,"1-Aminocyclopentane-1,3-dicarboxylic acid",173.17,C7H11NO4,"InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)",C1CC(CC1C(=O)O)(C(=O)O)N,YFYNOWXBIBKGHB-UHFFFAOYSA-N,6,-3.2,NA,NA,2,2,NA,5,1,NA,NA,NA,134,134,NA,335,67,NA,4,10
1316,Dimethylphenylpiperazinium,191.29,C12H19N2,"InChI=1S/C12H19N2/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3/q+1",C[N+]1(CCN(CC1)C2=CC=CC=C2)C,MKGIQRNAGSSHRV-UHFFFAOYSA-N,9,1.6,3,NA,NA,NA,NA,NA,NA,NA,206,NA,NA,NA,NA,NA,NA,NA,1,3
1318,"1,10-Phenanthroline",180.2,C12H8N2,InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H,C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1,DGEZNRSVGBDHLK-UHFFFAOYSA-N,13,1.8,32,NA,2,10,NA,22,1,NA,1679,NA,105,525,NA,1155,52,NA,5,67
1322,"1,2-Dimethylhydrazine",60.1,C2H8N2,"InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3",CNNC,DIIIISSCIXVANO-UHFFFAOYSA-N,13,-0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,103,NA,NA,1,2
1323,"1,2-Dioctanoylglycerol",344.5,C19H36O5,"InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3",CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC,ZQBULZYTDGUSSK-UHFFFAOYSA-N,9,5.4,1,NA,NA,1,NA,1,NA,NA,69,NA,NA,69,NA,69,NA,NA,3,3
1329,"8-Cyclopentyl-1,3-dipropylxanthine",304.39,C16H24N4O2,"InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3,FFBDFADSZUINTG-UHFFFAOYSA-N,13,4,11,1,2,17,NA,24,3,NA,611,56,111,945,NA,1334,167,NA,6,58
1338,"4-(5-{4-[Dimethyl(prop-2-enyl)ammonio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-prop-2-enylbenzenaminium",406.6,C27H38N2O,"InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2",C[N+](C)(CC=C)C1=CC=C(C=C1)CCC(=O)CCC2=CC=C(C=C2)[N+](C)(C)CC=C,ZAEXMNKDGJNLTA-UHFFFAOYSA-N,8,4.8,13,NA,NA,NA,NA,5,NA,1,951,NA,NA,NA,NA,366,NA,73,3,19
1340,"1,5-Isoquinolinediol",161.16,C9H7NO2,"InChI=1S/C9H7NO2/c11-8-3-1-2-7-6(8)4-5-10-9(7)12/h1-5,11H,(H,10,12)",C1=CC2=C(C=CNC2=O)C(=C1)O,LFUJIPVWTMGYDG-UHFFFAOYSA-N,10,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
1345,1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide,352.9,C21H21ClN2O,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3",CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl,RAVIZVQZGXBOQO-UHFFFAOYSA-N,11,5.5,45,9,11,20,NA,70,8,5,2661,532,650,1182,NA,4139,473,296,7,168
1348,"1-Phthalazinamine, N-(3-chlorophenyl)-4-phenyl-",331.8,C20H14ClN3,"InChI=1S/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4-11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)",C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl,CEHQLKSLMFIHBF-UHFFFAOYSA-N,9,5.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
1354,m-Chlorophenylbiguanide,211.65,C8H10ClN5,"InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)",C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N,DIHXJZHAIHGSAW-UHFFFAOYSA-N,9,0.5,2,NA,NA,NA,NA,2,NA,NA,141,NA,NA,NA,NA,141,NA,NA,2,4
1355,1-(3-Chlorophenyl)piperazine,196.67,C10H13ClN2,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",C1CN(CCN1)C2=CC(=CC=C2)Cl,VHFVKMTVMIZMIK-UHFFFAOYSA-N,14,1.7,7,1,NA,5,NA,4,1,NA,403,58,NA,288,NA,230,58,NA,5,18
1359,1-(2-Trifluoromethylphenyl)imidazole,212.17,C10H7F3N2,"InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-4-9(8)15-6-5-14-7-15/h1-7H",C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2,WZBWBNCQUTXYEL-UHFFFAOYSA-N,10,2.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
1367,1-Aminobenzotriazole,134.14,C6H6N4,"InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2",C1=CC=C2C(=C1)N=NN2N,JCXKHYLLVKZPKE-UHFFFAOYSA-N,10,0.9,1,NA,1,NA,NA,NA,NA,NA,66,NA,66,NA,NA,NA,NA,NA,2,2
1369,8-Anilino-1-naphthalenesulfonic acid,299.3,C16H13NO3S,"InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)",C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O,FWEOQOXTVHGIFQ-UHFFFAOYSA-N,11,3.5,29,1,6,15,NA,23,NA,NA,1840,63,381,952,NA,1459,NA,NA,5,74
1370,"1-(1,3-Benzodioxol-5-ylcarbonyl)piperidine",233.26,C13H15NO3,"InChI=1S/C13H15NO3/c15-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)17-9-16-11/h4-5,8H,1-3,6-7,9H2",C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3,BXBNADAPIHHXJQ-UHFFFAOYSA-N,9,2,2,1,NA,NA,NA,1,NA,NA,172,86,NA,NA,NA,86,NA,NA,3,4
1388,"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine",173.25,C12H15N,"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",CN1CCC(=CC1)C2=CC=CC=C2,PLRACCBDVIHHLZ-UHFFFAOYSA-N,13,2.7,171,62,61,4367,153,1637,1979,13,7523,2728,2684,192113,6731,72015,87060,572,8,8443
1393,2-[Hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]oxyethyl-trimethylazanium,524.7,C27H59NO6P,"InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1",CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC,MHFRGQHAERHWKZ-UHFFFAOYSA-O,5,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
1401,"1-(Tert-Butyl)-3-(2-((4-(diethylamino)butyl)amino)-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl)urea",523.7,C28H41N7O3,"InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)",CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C,DXCUKNQANPLTEJ-UHFFFAOYSA-N,10,4.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,67,NA,135,NA,NA,2,3
1409,11-Dehydro-txb2,368.5,C20H32O6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)",CCCCCC(C=CC1C(C(CC(=O)O1)O)CC=CCCCC(=O)O)O,KJYIVXDPWBUJBQ-UHFFFAOYSA-N,3,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,1,1
1415,Arachidonic acid omega-9 hydroperoxide,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)",CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO,ZIOZYRSDNLNNNJ-UHFFFAOYSA-N,6,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
1433,N-(3-(Aminomethyl)benzyl)acetamidine,177.25,C10H15N3,"InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)",CC(=NCC1=CC=CC(=C1)CN)N,RODUKNYOEVZQPR-UHFFFAOYSA-N,9,-0.2,5,1,1,5,NA,20,1,NA,303,61,67,303,NA,1211,61,NA,6,33
1449,17-Octadecynoic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1H,3-17H2,(H,19,20)",C#CCCCCCCCCCCCCCCCC(=O)O,DZIILFGADWDKMF-UHFFFAOYSA-N,10,7.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,1,2
1456,"1h-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one",187.15,C9H5N3O2,InChI=1S/C9H5N3O2/c13-9-12-7-4-2-1-3-6(7)10-5-8(12)11-14-9/h1-5H,C1=CC=C2C(=C1)N=CC3=NOC(=O)N23,LZMHWZHOZLVYDL-UHFFFAOYSA-N,10,1.1,NA,NA,NA,2,NA,3,1,NA,NA,NA,NA,121,NA,181,60,NA,3,6
1464,Bisbenzimide,452.6,C27H28N6O,"InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)",CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C,PRDFBSVERLRRMY-UHFFFAOYSA-N,10,4.6,32,1,3,12,NA,54,3,NA,1596,50,150,599,NA,2694,150,NA,6,105
1474,"2,2'-Bipyridine",156.18,C10H8N2,InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H,C1=CC=NC(=C1)C2=CC=CC=N2,ROFVEXUMMXZLPA-UHFFFAOYSA-N,15,1.7,11,1,2,11,NA,14,3,NA,607,55,110,607,NA,773,166,NA,6,42
1480,"2,4,5-Trichlorophenoxyacetic acid",255.5,C8H5Cl3O3,"InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)",C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,SMYMJHWAQXWPDB-UHFFFAOYSA-N,15,3.3,1,NA,NA,1,NA,NA,NA,NA,67,NA,NA,67,NA,NA,NA,NA,2,2
1486,"2,4-Dichlorophenoxyacetic acid",221.03,C8H6Cl2O3,"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)",C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,OVSKIKFHRZPJSS-UHFFFAOYSA-N,15,2.8,4,NA,NA,3,NA,1,1,NA,221,NA,NA,166,NA,55,55,NA,4,9
1491,"2,4-Dihydroxybenzoic acid",154.12,C7H6O4,"InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)",C1=CC(=C(C=C1O)O)C(=O)O,UIAFKZKHHVMJGS-UHFFFAOYSA-N,14,1.6,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
1493,"2,4-Dinitrophenol",184.11,C6H4N2O5,"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H",C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,UFBJCMHMOXMLKC-UHFFFAOYSA-N,15,1.7,5,1,3,10,NA,18,2,NA,262,52,157,525,NA,944,105,NA,6,39
1506,2-{5-[Amino(iminio)methyl]-1H-benzimidazol-2-YL}benzenolate,252.27,C14H12N4O,"InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)",C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=N)N)O,URJKRCBBKTXOHS-UHFFFAOYSA-N,8,1.8,4,NA,1,11,NA,3,2,NA,266,NA,66,730,NA,199,133,NA,5,21
1530,"2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine",224.26,C13H12N4,"InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)",CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N,UQVKZNNCIHJZLS-UHFFFAOYSA-N,14,2.2,2,NA,NA,4,NA,2,NA,NA,116,NA,NA,232,NA,116,NA,NA,3,8
1531,"2-Amino-2-methyl-1,3-propanediol",105.14,C4H11NO2,"InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3",CC(CO)(CO)N,UXFQFBNBSPQBJW-UHFFFAOYSA-N,10,-1.8,NA,NA,2,1,NA,4,NA,NA,NA,NA,139,70,NA,278,NA,NA,3,7
1533,2-Amino-4-methylpyridine,108.14,C6H8N2,"InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)",CC1=CC(=NC=C1)N,ORLGLBZRQYOWNA-UHFFFAOYSA-N,12,0.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
1534,"6-Methyl-5,6-dihydro-4H-1,3-thiazin-2-amine",130.21,C5H10N2S,"InChI=1S/C5H10N2S/c1-4-2-3-7-5(6)8-4/h4H,2-3H2,1H3,(H2,6,7)",CC1CCN=C(S1)N,BATVOUKHGLKDGQ-UHFFFAOYSA-N,9,0.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
1564,2-Hydroxysaclofen,265.71,C9H12ClNO4S,"InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)",C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl,WBSMZVIMANOCNX-UHFFFAOYSA-N,10,-2.8,1,NA,NA,2,NA,NA,1,NA,70,NA,NA,139,NA,NA,70,NA,3,4
1567,beta-Mercaptoethanol,78.14,C2H6OS,"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2",C(CS)O,DGVVWUTYPXICAM-UHFFFAOYSA-N,15,-0.2,25,1,NA,10,1,21,5,NA,1260,50,NA,504,50,1058,252,NA,6,63
1570,Pyrithione,127.17,C5H5NOS,"InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H",C1=CC(=S)N(C=C1)O,YBBJKCMMCRQZMA-UHFFFAOYSA-N,14,0.5,4,NA,NA,1,NA,2,NA,NA,273,NA,NA,68,NA,136,NA,NA,3,7
1574,2-Methyl-5-hydroxytryptamine,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3",CC1=C(C2=C(N1)C=CC(=C2)O)CCN,WYWNEDARFVJQSG-UHFFFAOYSA-N,9,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,2,2
1576,Methcathinone,163.22,C10H13NO,"InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3",CC(C(=O)C1=CC=CC=C1)NC,LPLLVINFLBSFRP-UHFFFAOYSA-N,11,1.6,NA,2,2,11,1,3,32,NA,NA,136,136,748,68,204,2177,NA,6,51
1593,3-Epi-25-Hydroxyvitamin D3,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3",CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C,JWUBBDSIWDLEOM-UHFFFAOYSA-N,6,6.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
1598,2-Aminoethyl diphenylborinate,225.1,C14H16BNO,"InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2",B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN,BLZVCIGGICSWIG-UHFFFAOYSA-N,11,NULL,9,2,2,6,NA,29,2,NA,519,115,115,346,NA,1672,115,NA,6,50
1607,"4-[Methyl(Nitroso)amino]benzene-1,2-Diol",168.15,C7H8N2O3,"InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3",CN(C1=CC(=C(C=C1)O)O)N=O,XAKAQCMEMMZUEO-UHFFFAOYSA-N,8,1,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
1609,"3,4-Dichloroisocoumarin",215.03,C9H4Cl2O2,InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H,C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl,SUGXUUGGLDCZKB-UHFFFAOYSA-N,10,3.1,3,NA,NA,1,NA,1,NA,NA,221,NA,NA,74,NA,74,NA,NA,3,5
1613,Zopolrestat,419.4,C19H12F3N3O3S,"InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)",C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O,BCSVCWVQNOXFGL-UHFFFAOYSA-N,12,3.5,2,NA,NA,NA,NA,2,NA,NA,145,NA,NA,NA,NA,145,NA,NA,2,4
1614,Tenamfetamine,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",CC(CC1=CC2=C(C=C1)OCO2)N,NGBBVGZWCFBOGO-UHFFFAOYSA-N,15,1.6,NA,NA,NA,3,1,5,NA,NA,NA,NA,NA,193,64,322,NA,NA,3,9
1615,"3,4-Methylenedioxymethamphetamine",193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",CC(CC1=CC2=C(C=C1)OCO2)NC,SHXWCVYOXRDMCX-UHFFFAOYSA-N,16,2.2,9,4,2,43,3,88,22,NA,424,188,94,2026,141,4146,1036,NA,7,171
1620,TNF Protease Inhibitor 2,415.5,C19H37N5O5,"InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)",CC(C)CC(CC(=O)NO)C(=O)NC(C(=O)NC(C)C(=O)NCCN)C(C)(C)C,LMIQCBIEAHJAMZ-UHFFFAOYSA-N,4,-0.1,8,1,NA,NA,NA,2,NA,NA,595,74,NA,NA,NA,149,NA,NA,3,11
1639,Amitrole,84.08,C2H4N4,"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)",C1=NNC(=N1)N,KLSJWNVTNUYHDU-UHFFFAOYSA-N,17,-0.4,6,1,1,1,NA,6,1,NA,350,58,58,58,NA,350,58,NA,6,16
1641,Phaclofen,249.63,C9H13ClNO3P,"InChI=1S/C9H13ClNO3P/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H2,12,13,14)",C1=CC(=CC=C1C(CN)CP(=O)(O)O)Cl,VSGNGLJPOGUDON-UHFFFAOYSA-N,10,-2.4,1,NA,NA,NA,NA,2,NA,NA,67,NA,NA,NA,NA,133,NA,NA,2,3
1645,3-Aminobenzamide,136.15,C7H8N2O,"InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)",C1=CC(=CC(=C1)N)C(=O)N,GSCPDZHWVNUUFI-UHFFFAOYSA-N,15,-0.5,6,2,3,5,NA,15,NA,NA,344,115,172,287,NA,860,NA,NA,5,31
1646,Tramiprosate,139.18,C3H9NO3S,"InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)",C(CN)CS(=O)(=O)O,SNKZJIOFVMKAOJ-UHFFFAOYSA-N,13,-3.8,49,15,1,2,NA,13,NA,NA,3334,1020,77,136,NA,884,NA,NA,5,80
1647,3-Aminopropanenitrile,70.09,C3H6N2,"InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2",C(CN)C#N,AGSPXMVUFBBBMO-UHFFFAOYSA-N,15,-1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,122,NA,NA,1,2
1649,3-Bromo-7-nitroindazole,242.03,C7H4BrN3O2,"InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)",C1=CC2=C(NN=C2C(=C1)[N+](=O)[O-])Br,NFSTZPMYAZRZPC-UHFFFAOYSA-N,9,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
1662,Meglutol,162.14,C6H10O5,"InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(CC(=O)O)(CC(=O)O)O,NPOAOTPXWNWTSH-UHFFFAOYSA-N,13,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
1663,3-Hydroxybenzylhydrazine,138.17,C7H10N2O,"InChI=1S/C7H10N2O/c8-9-5-6-2-1-3-7(10)4-6/h1-4,9-10H,5,8H2",C1=CC(=CC(=C1)O)CNN,OFKWWALNMPEOSZ-UHFFFAOYSA-N,10,0,NA,1,1,14,NA,3,4,NA,NA,73,73,951,NA,204,291,NA,5,23
1669,4-(2-Aminoethyl)-2-methoxyphenol,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3",COC1=C(C=CC(=C1)CCN)O,DIVQKHQLANKJQO-UHFFFAOYSA-N,12,0.2,21,4,2,48,NA,18,16,1,1274,243,121,2911,NA,1092,970,61,7,110
1670,3-Methoxytyrosine,211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)",COC1=C(C=CC(=C1)CC(C(=O)O)N)O,PFDUUKDQEHURQC-UHFFFAOYSA-N,8,-2.4,1,NA,NA,1,NA,1,2,NA,82,NA,NA,82,NA,82,163,NA,4,5
1672,3-Methoxypropylamine,89.14,C4H11NO,"InChI=1S/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3",COCCCN,FAXDZWQIWUSWJH-UHFFFAOYSA-N,10,-0.5,NA,NA,1,NA,NA,2,NA,NA,NA,NA,79,NA,NA,158,NA,NA,2,3
1674,3-Methylcholanthrene,268.4,C21H16,"InChI=1S/C21H16/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-9,12H,10-11H2,1H3",CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1,PPQNQXQZIWHJRB-UHFFFAOYSA-N,15,6.4,3,1,NA,NA,NA,1,NA,NA,141,47,NA,NA,NA,47,NA,NA,3,5
1678,3-Nitropropionic acid,119.08,C3H5NO4,"InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)",C(C[N+](=O)[O-])C(=O)O,WBLZUCOIBUDNBV-UHFFFAOYSA-N,15,-0.5,45,13,412,58,NA,355,24,1,2526,730,23126,3256,NA,19926,1347,56,7,908
1683,"3-Tropanyl-3,5-dichlorobenzoate",314.2,C15H17Cl2NO2,"InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3",CN1C2CCC1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl,MNJNPLVXBISNSX-UHFFFAOYSA-N,9,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
1684,Pleconaril,381.3,C18H18F3N3O3,"InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3",CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F,KQOXLKOJHVFTRN-UHFFFAOYSA-N,13,4.6,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
1687,Clobenztropine,341.9,C21H24ClNO,"InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3",CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl,OCAXFDULERPAJM-UHFFFAOYSA-N,8,5.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
1688,4'-Chlorodiazepam,319.2,C16H12Cl2N2O,"InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3",CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl,PUMYFTJOWAJIKF-UHFFFAOYSA-N,13,3.8,4,NA,NA,NA,NA,13,NA,NA,258,NA,NA,NA,NA,838,NA,NA,2,17
1693,"2-Nonenal, 4-hydroxy-, (2E,4R)-",156.22,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3",CCCCCC(C=CC=O)O,JVJFIQYAHPMBBX-UHFFFAOYSA-N,5,1.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
1694,"4,5,6,7-Tetrabromobenzotriazole",434.71,C6HBr4N3,"InChI=1S/C6HBr4N3/c7-1-2(8)4(10)6-5(3(1)9)11-13-12-6/h(H,11,12,13)",C1(=C(C2=NNN=C2C(=C1Br)Br)Br)Br,OMZYUVOATZSGJY-UHFFFAOYSA-N,9,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
1697,"4,5-Dianilinophthalimide",329.4,C20H15N3O2,"InChI=1S/C20H15N3O2/c24-19-15-11-17(21-13-7-3-1-4-8-13)18(12-16(15)20(25)23-19)22-14-9-5-2-6-10-14/h1-12,21-22H,(H,23,24,25)",C1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=CC=C4,AAALVYBICLMAMA-UHFFFAOYSA-N,9,3.8,5,NA,NA,1,NA,NA,1,NA,408,NA,NA,82,NA,NA,82,NA,3,7
1701,4-(2-Aminoethyl)benzenesulfonyl fluoride,203.24,C8H10FNO2S,"InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2",C1=CC(=CC=C1CCN)S(=O)(=O)F,MGSKVZWGBWPBTF-UHFFFAOYSA-N,8,1.7,7,NA,NA,2,NA,3,NA,NA,470,NA,NA,144,NA,199,NA,NA,3,12
1720,"4-Amino-1,8-naphthalimide",212.2,C12H8N2O2,"InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)",C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N,SSMIFVHARFVINF-UHFFFAOYSA-N,12,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
1727,4-Aminopyridine,94.11,C5H6N2,"InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)",C1=CN=CC=C1N,NUKYPUAOHBNCPY-UHFFFAOYSA-N,16,0.3,48,8,3,18,NA,49,3,NA,2350,392,147,881,NA,2399,147,NA,6,129
1730,4-Chloromercuribenzoic acid,357.16,C7H5ClHgO2,"InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1",C1=CC(=CC=C1C(=O)O)[Hg]Cl,YFZOUMNUDGGHIW-UHFFFAOYSA-M,11,NULL,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
1732,4-Chloro-3-methylphenol,142.58,C7H7ClO,"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3",CC1=C(C=CC(=C1)O)Cl,CFKMVGJGLGKFKI-UHFFFAOYSA-N,17,3.1,4,1,NA,2,NA,1,NA,NA,263,66,NA,132,NA,66,NA,NA,4,8
1734,"4-Diphenylacetoxy-1,1-dimethylpiperidinium",324.4,C21H26NO2,"InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1",C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)C,HYJRTXSYDAFGJK-UHFFFAOYSA-N,8,4,7,2,NA,2,NA,2,NA,NA,442,126,NA,126,NA,126,NA,NA,4,13
1738,Homovanillic acid,182.17,C9H10O4,"InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)",COC1=C(C=CC(=C1)CC(=O)O)O,QRMZSPFSDQBLIX-UHFFFAOYSA-N,12,0.4,123,94,39,402,18,105,210,11,5962,4557,1891,19487,873,5090,10180,533,8,1002
1748,5-(2-Aminoethyl)-2-methoxyphenol,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3",COC1=C(C=C(C=C1)CCN)O,WJXQFVMTIGJBFX-UHFFFAOYSA-N,10,0.2,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,89,NA,NA,177,NA,2,3
1752,4-Nonylphenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3",CCCCCCCCCC1=CC=C(C=C1)O,IGFHQQFPSIBGKE-UHFFFAOYSA-N,15,5.9,1,NA,NA,2,NA,1,1,NA,57,NA,NA,114,NA,57,57,NA,4,5
1761,5'-(N-Cyclopropyl)carboxamidoadenosine,320.3,C13H16N6O4,"InChI=1S/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)",C1CC1NC(=O)C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O,MYNRELUCFAQMFC-UHFFFAOYSA-N,10,-0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
1774,"5,5-Dimethyl-1-pyrroline N-oxide",113.16,C6H11NO,"InChI=1S/C6H11NO/c1-6(2)4-3-5-7(6)8/h5H,3-4H2,1-2H3",CC1(CCC=[N+]1[O-])C,VCUVETGKTILCLC-UHFFFAOYSA-N,8,-0.3,8,1,NA,5,NA,16,1,NA,471,59,NA,294,NA,941,59,NA,5,31
1775,Phenytoin,252.27,C15H12N2O2,"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)",C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3,CXOFVDLJLONNDW-UHFFFAOYSA-N,16,2.5,27,25,5,12,2,47,16,1,1100,1018,204,489,81,1914,652,41,8,135
1779,"5,7-Dichlorokynurenic acid",258.05,C10H5Cl2NO3,"InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)",C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl,BGKFPRIGXAVYNX-UHFFFAOYSA-N,10,2.5,3,NA,1,3,NA,8,1,NA,224,NA,75,224,NA,597,75,NA,5,16
1780,"5,8,11,14-Eicosatetraynoic acid",296.4,C20H24O2,"InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)",CCCCCC#CCC#CCC#CCC#CCCCC(=O)O,MGLDCXPLYOWQRP-UHFFFAOYSA-N,9,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
1793,5-Dimethylamiloride,257.68,C8H12ClN7O,"InChI=1S/C8H12ClN7O/c1-16(2)6-4(9)13-3(5(10)14-6)7(17)15-8(11)12/h1-2H3,(H2,10,14)(H4,11,12,15,17)",CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N,RXMUPNVSYKGKMY-UHFFFAOYSA-N,10,0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
1795,Ethylisopropylamiloride,299.76,C11H18ClN7O,"InChI=1S/C11H18ClN7O/c1-4-19(5(2)3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)",CCN(C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C(C)C,QDERNBXNXJCIQK-UHFFFAOYSA-N,10,1.3,1,1,NA,NA,NA,2,NA,NA,60,60,NA,NA,NA,121,NA,NA,3,4
1796,5-(N-Methyl-N-isobutyl)-Amiloride,299.76,C11H18ClN7O,"InChI=1S/C11H18ClN7O/c1-11(2,3)19(4)8-6(12)16-5(7(13)17-8)9(20)18-10(14)15/h1-4H3,(H2,13,17)(H4,14,15,18,20)",CC(C)(C)N(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N,YVFSEWDHZYWBNR-UHFFFAOYSA-N,2,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
1797,5-(Nonyloxy)tryptamine,302.5,C19H30N2O,"InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-13-22-17-9-10-19-18(14-17)16(11-12-20)15-21-19/h9-10,14-15,21H,2-8,11-13,20H2,1H3",CCCCCCCCCOC1=CC2=C(C=C1)NC=C2CCN,YHSMSRREJYOGQJ-UHFFFAOYSA-N,7,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
1808,5-Bromonicotinamide,201.02,C6H5BrN2O,"InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)",C1=C(C=NC=C1Br)C(=O)N,YOQRXZIMSKLRCY-UHFFFAOYSA-N,9,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
1809,5-Carboxamidotryptamine,203.24,C11H13N3O,"InChI=1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)",C1=CC2=C(C=C1C(=O)N)C(=CN2)CCN,WKZLNEWVIAGNAW-UHFFFAOYSA-N,10,-0.6,1,1,NA,NA,NA,NA,NA,NA,65,65,NA,NA,NA,NA,NA,NA,2,2
1825,5-Hydroxydecanoic acid,188.26,C10H20O3,"InChI=1S/C10H20O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)",CCCCCC(CCCC(=O)O)O,LMHJFKYQYDSOQO-UHFFFAOYSA-N,9,2.2,1,NA,NA,13,2,14,1,NA,59,NA,NA,747,118,804,59,NA,5,31
1826,5-Hydroxyindole-3-acetic acid,191.18,C10H9NO3,"InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)",C1=CC2=C(C=C1O)C(=CN2)CC(=O)O,DUUGKQCEGZLZNO-UHFFFAOYSA-N,12,1.1,138,94,33,143,6,86,98,7,6287,4283,1504,6515,273,3918,4465,319,8,605
1832,"N,N-Dimethyl-5-methoxytryptamine",218.29,C13H18N2O,"InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3",CN(C)CCC1=CNC2=C1C=C(C=C2)OC,ZSTKHSQDNIGFLM-UHFFFAOYSA-N,14,1.5,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
1833,5-Methoxytryptamine,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",COC1=CC2=C(C=C1)NC=C2CCN,JTEJPPKMYBDEMY-UHFFFAOYSA-N,14,0.5,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,318,NA,NA,1,5
1853,6(5H)-Phenanthridinone,195.22,C13H9NO,"InChI=1S/C13H9NO/c15-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)14-13/h1-8H,(H,14,15)",C1=CC=C2C(=C1)C3=CC=CC=C3NC2=O,RZFVLEJOHSLEFR-UHFFFAOYSA-N,12,2.5,2,1,NA,NA,NA,3,NA,NA,153,76,NA,NA,NA,229,NA,NA,3,6
1863,"5,11-Dihydroindolo[3,2-b]carbazole-6-carbaldehyde",284.3,C19H12N2O,"InChI=1S/C19H12N2O/c22-10-14-18-12-6-2-4-8-16(12)20-17(18)9-13-11-5-1-3-7-15(11)21-19(13)14/h1-10,20-21H",C1=CC=C2C(=C1)C3=CC4=C(C5=CC=CC=C5N4)C(=C3N2)C=O,ZUDXFBWDXVNRKF-UHFFFAOYSA-N,8,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
1864,6-Hydroxymelatonin,248.28,C13H16N2O3,"InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)",CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O,OMYMRCXOJJZYKE-UHFFFAOYSA-N,12,1.2,2,NA,NA,NA,NA,3,NA,NA,144,NA,NA,NA,NA,217,NA,NA,2,5
1868,"6-Methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole",202.25,C12H14N2O,"InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3",COC1=CC2=C(C=C1)NC3=C2CCNC3,QYMDEOQLJUUNOF-UHFFFAOYSA-N,10,1.5,2,1,NA,1,NA,1,1,NA,158,79,NA,79,NA,79,79,NA,5,6
1880,"7,8-Dihydroxyflavone",254.24,C15H10O4,"InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H",C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O,COCYGNDCWFKTMF-UHFFFAOYSA-N,12,3.3,20,3,5,15,NA,29,1,NA,1320,198,330,990,NA,1914,66,NA,6,73
1883,7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,214.24,C8H10N2O3S,"InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)",CC1=C(N2C(C(C2=O)N)SC1)C(=O)O,NVIAYEIXYQCDAN-UHFFFAOYSA-N,6,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
1884,7-Chlorokynurenic acid,223.61,C10H6ClNO3,"InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)",C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O,UAWVRVFHMOSAPU-UHFFFAOYSA-N,11,1.9,4,1,1,2,NA,9,NA,NA,273,68,68,137,NA,615,NA,NA,5,17
1893,7-Nitroindazole,163.13,C7H5N3O2,"InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)",C1=CC2=C(C(=C1)[N+](=O)[O-])NN=C2,PQCAUHUKTBHUSA-UHFFFAOYSA-N,13,1.8,13,2,1,51,NA,41,13,NA,731,112,56,2868,NA,2306,731,NA,6,121
1902,"8-[2-(3-Chlorophenyl)ethenyl]-1,3,7-trimethylpurine-2,6-dione",330.77,C16H15ClN4O2,"InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)Cl,WBWFIUAVMCNYPG-UHFFFAOYSA-N,5,2.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
1913,"Adenosine, 8-bromo-, cyclic 3',5'-(hydrogen phosphate)",408.1,C10H11BrN5O6P,"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)",C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O,DVKQVRZMKBDMDH-UHFFFAOYSA-N,5,-1.5,4,NA,NA,1,NA,4,NA,NA,230,NA,NA,57,NA,230,NA,NA,3,9
1917,"8-Cyclopentyl-1,3-dimethylxanthine",248.28,C12H16N4O2,"InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)",CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3,SCVHFRLUNIOSGI-UHFFFAOYSA-N,12,1.6,1,1,NA,2,NA,NA,NA,NA,68,68,NA,135,NA,NA,NA,NA,3,4
1922,8-Phenyltheophylline,256.26,C13H12N4O2,"InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)",CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=CC=C3,PJFMAVHETLRJHJ-UHFFFAOYSA-N,10,2.2,1,NA,NA,1,NA,1,NA,NA,62,NA,NA,62,NA,62,NA,NA,3,3
1923,8-Hydroxyquinoline,145.16,C9H7NO,"InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H",C1=CC2=C(C(=C1)O)N=CC=C2,MCJGNVYPOGVAJF-UHFFFAOYSA-N,16,2,49,4,2,9,NA,37,7,1,2769,226,113,509,NA,2091,396,57,7,109
1935,Tacrine,198.26,C13H14N2,"InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)",C1CCC2=NC3=CC=CC=C3C(=C2C1)N,YLJREFDVOIBQDA-UHFFFAOYSA-N,15,2.7,1054,221,2,41,2,118,18,12,56206,11785,107,2186,107,6293,960,640,8,1468
1959,4-Chloro-2-nitrobenzylalcohol,523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)",CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-UHFFFAOYSA-N,6,5.9,27,2,2,7,NA,13,NA,NA,1268,94,94,329,NA,610,NA,NA,5,51
1967,Docebenone,326.4,C21H26O3,"InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,7-10,12,14-15H2,1-3H3",CC1=C(C(=O)C(=C(C1=O)C)CCCCC#CCCCC#CCO)C,WDEABJKSGGRCQA-UHFFFAOYSA-N,11,3.9,2,NA,NA,NA,NA,4,NA,NA,130,NA,NA,NA,NA,259,NA,NA,2,6
1969,"2,2'-Azobis(2-amidinopropane)",198.27,C8H18N6,"InChI=1S/C8H18N6/c1-7(2,5(9)10)13-14-8(3,4)6(11)12/h1-4H3,(H3,9,10)(H3,11,12)",CC(C)(C(=N)N)N=NC(C)(C)C(=N)N,CCTFAOUOYLVUFG-UHFFFAOYSA-N,7,-0.2,18,1,NA,5,NA,26,NA,NA,1080,63,NA,300,NA,1560,NA,NA,4,50
1974,2-[[1-Oxo-3-(4-pentylphenyl)prop-2-enyl]amino]benzoic acid,337.4,C21H23NO3,"InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)",CCCCCC1=CC=C(C=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O,GAMRBCZMOOMBSQ-UHFFFAOYSA-N,5,6.4,1,NA,NA,1,NA,5,NA,NA,80,NA,NA,80,NA,401,NA,NA,3,7
1979,Aceclidine,169.22,C9H15NO2,"InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3",CC(=O)OC1CN2CCC1CC2,WRJPSSPFHGNBMG-UHFFFAOYSA-N,13,0.7,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,NA,NA,NA,NA,NA,1,2
1981,Acemetacin,415.8,C21H18ClNO6,"InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)",CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O,FSQKKOOTNAMONP-UHFFFAOYSA-N,14,4.2,1,1,NA,NA,NA,NA,NA,NA,72,72,NA,NA,NA,NA,NA,NA,2,2
1982,Acephate,183.17,C4H10NO3PS,"InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)",CC(=O)NP(=O)(OC)SC,YASYVMFAVPKPKE-UHFFFAOYSA-N,15,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
1983,Acetaminophen,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)",CC(=O)NC1=CC=C(C=C1)O,RZVAJINKPMORJF-UHFFFAOYSA-N,16,0.5,53,69,5,52,1,56,7,1,1936,2520,183,1899,37,2045,256,37,8,244
1984,Acetaminosalol,271.27,C15H13NO4,"InChI=1S/C15H13NO4/c1-10(17)16-11-6-8-12(9-7-11)20-15(19)13-4-2-3-5-14(13)18/h2-9,18H,1H3,(H,16,17)",CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O,TWIIVLKQFJBFPW-UHFFFAOYSA-N,10,2.6,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
1986,Acetazolamide,222.3,C4H6N4O3S2,"InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)",CC(=O)NC1=NN=C(S1)S(=O)(=O)N,BZKPWHYZMXOIDC-UHFFFAOYSA-N,16,-0.3,31,25,NA,3,NA,15,3,NA,1419,1144,NA,137,NA,686,137,NA,5,77
1993,Methacholine,160.23,C8H18NO2,"InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1",CC(C[N+](C)(C)C)OC(=O)C,NZWOPGCLSHLLPA-UHFFFAOYSA-N,13,0.6,3,1,NA,1,NA,NA,2,NA,129,43,NA,43,NA,NA,86,NA,4,7
1995,Acetylleucine,173.21,C8H15NO3,"InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)",CC(C)CC(C(=O)O)NC(=O)C,WXNXCEHXYPACJF-UHFFFAOYSA-N,10,0.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,1,2
2012,Aconitin cristallisat,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3",CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-UHFFFAOYSA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
2015,Acridone,195.22,C13H9NO,"InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15)",C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2,FZEYVTFCMJSGMP-UHFFFAOYSA-N,10,3,4,NA,NA,NA,NA,2,NA,NA,269,NA,NA,NA,NA,135,NA,NA,2,6
2017,Ethacridine,253.3,C15H15N3O,"InChI=1S/C15H15N3O/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13/h3-8H,2,16H2,1H3,(H2,17,18)",CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N,CIKWKGFPFXJVGW-UHFFFAOYSA-N,12,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
2018,Actarit,193.2,C10H11NO3,"InChI=1S/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)",CC(=O)NC1=CC=C(C=C1)CC(=O)O,MROJXXOCABQVEF-UHFFFAOYSA-N,12,0.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
2019,Actinomycin D,1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)",CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C,RJURFGZVJUQBHK-UHFFFAOYSA-N,15,3.8,16,1,3,9,NA,31,2,NA,705,44,132,397,NA,1366,88,NA,6,62
2024,"Adenosine 2',3'-cyclic phosphate",329.21,C10H12N5O6P,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)",C1=NC(=C2C(=N1)N(C=N2)C3C4C(C(O3)CO)OP(=O)(O4)O)N,KMYWVDDIPVNLME-UHFFFAOYSA-N,7,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
2026,"N-(2-Aminoethyl)-2-[4-[[2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide",576.6,C28H32N8O6,"InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)",C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=C4C(=NC=N3)N(C=N4)C5C(C(C(O5)CO)O)O,JFRJCQJVFMHZOO-UHFFFAOYSA-N,4,0.2,1,1,1,NA,NA,2,1,NA,71,71,71,NA,NA,143,71,NA,5,6
2031,Adiphenine,311.4,C20H25NO2,"InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3",CCN(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,JGOAIQNSOGZNBX-UHFFFAOYSA-N,15,4.2,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
2039,2-Aminoethyl carbamimidothioate,119.19,C3H9N3S,"InChI=1S/C3H9N3S/c4-1-2-7-3(5)6/h1-2,4H2,(H3,5,6)",C(CSC(=N)N)N,NWPCXGGYSQHQGM-UHFFFAOYSA-N,9,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
2044,Tyrphostin AG 1024,305.17,C14H13BrN2O,"InChI=1S/C14H13BrN2O/c1-14(2,3)11-5-9(4-10(7-16)8-17)6-12(15)13(11)18/h4-6,18H,1-3H3",CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O,ABBADGFSRBWENF-UHFFFAOYSA-N,8,4,2,NA,NA,1,NA,4,NA,NA,138,NA,NA,69,NA,276,NA,NA,3,7
2046,Tyrphostin AG 126,215.16,C10H5N3O3,"InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H",C1=CC(=C(C=C1C=C(C#N)C#N)O)[N+](=O)[O-],DUQADSPERJRQBW-UHFFFAOYSA-N,10,2,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,148,NA,NA,2,3
2049,"6,7-Dimethoxy-2-phenylquinoxaline",266.29,C16H14N2O2,"InChI=1S/C16H14N2O2/c1-19-15-8-12-13(9-16(15)20-2)18-14(10-17-12)11-6-4-3-5-7-11/h3-10H,1-2H3",COC1=C(C=C2C(=C1)N=CC(=N2)C3=CC=CC=C3)OC,QNOXYUNHIGOWNY-UHFFFAOYSA-N,8,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,1,2
2050,"2-(3,4-Dihydroxyphenyl)-6,7-dimethylquinoxaline",266.29,C16H14N2O2,"InChI=1S/C16H14N2O2/c1-9-5-12-13(6-10(9)2)18-14(8-17-12)11-3-4-15(19)16(20)7-11/h3-8,19-20H,1-2H3",CC1=CC2=NC=C(N=C2C=C1C)C3=CC(=C(C=C3)O)O,SMKFYHOKXJUJOT-UHFFFAOYSA-N,7,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
2051,"N-(3-Chlorophenyl)-6,7-dimethoxyquinazolin-4-amine",315.75,C16H14ClN3O2,"InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC,GFNNBHLJANVSQV-UHFFFAOYSA-N,12,4,4,1,NA,NA,NA,4,1,NA,223,56,NA,NA,NA,223,56,NA,4,10
2052,Tyrphostin A23,186.17,C10H6N2O2,"InChI=1S/C10H6N2O2/c11-5-8(6-12)3-7-1-2-9(13)10(14)4-7/h1-4,13-14H",C1=CC(=C(C=C1C=C(C#N)C#N)O)O,VTJXFTPMFYAJJU-UHFFFAOYSA-N,10,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
2062,"3-[3-[(1,3-Benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide",397.5,C19H15N3O3S2,"InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)",COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N,KXDONFLNGBQLTN-UHFFFAOYSA-N,4,3.6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
2063,Tyrphostin A1,184.19,C11H8N2O,"InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3",COC1=CC=C(C=C1)C=C(C#N)C#N,UOHFCPXBKJPCAD-UHFFFAOYSA-N,10,2,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
2071,Aida,221.21,C11H11NO4,"InChI=1S/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)",C1CC(C2=C1C=C(C=C2)C(=O)O)(C(=O)O)N,LSTPKMWNRWCNLS-UHFFFAOYSA-N,10,-2,1,NA,NA,3,NA,NA,3,NA,72,NA,NA,216,NA,NA,216,NA,3,7
2072,5-Aminoisoquinolin-1(2H)-one,160.17,C9H8N2O,"InChI=1S/C9H8N2O/c10-8-3-1-2-7-6(8)4-5-11-9(7)12/h1-5H,10H2,(H,11,12)",C1=CC2=C(C=CNC2=O)C(=C1)N,SVASVGVAQIVSEZ-UHFFFAOYSA-N,9,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
2078,Alachlor,269.77,C14H20ClNO2,"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3",CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl,XCSGPAVHZFQHGE-UHFFFAOYSA-N,15,3.5,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,134,NA,67,NA,NA,2,3
2081,Alaproclate,255.74,C13H18ClNO2,"InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3",CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N,FZSPJBYOKQPKCD-UHFFFAOYSA-N,11,2.8,3,2,NA,NA,NA,NA,NA,NA,227,151,NA,NA,NA,NA,NA,NA,2,5
2082,Albendazole,265.33,C12H15N3O2S,"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,HXHWSAZORRCQMX-UHFFFAOYSA-N,17,2.9,1,9,NA,1,NA,4,2,NA,46,416,NA,46,NA,185,92,NA,5,17
2083,Salbutamol,239.31,C13H21NO3,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3",CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,NDAUXUAQIAJITI-UHFFFAOYSA-N,14,0.3,3,1,NA,16,1,5,1,NA,129,43,NA,689,43,215,43,NA,6,27
2086,Carbamyl,190.27,C7H14N2O2S,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)",CC(C)(C=NOC(=O)NC)SC,QGLZXHRNAYXIBU-UHFFFAOYSA-N,14,1.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
2087,Aldrin,364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2",C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-UHFFFAOYSA-N,15,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
2088,Alendronic acid,249.1,C4H13NO7P2,"InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)",C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN,OGSPWJRAVKPPFI-UHFFFAOYSA-N,15,-6.5,25,20,NA,9,1,13,1,NA,1001,801,NA,360,40,520,40,NA,6,69
2091,"(1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3",CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,OFHCOWSQAMBJIW-UHFFFAOYSA-N,7,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
2092,Alfuzosin,389.4,C19H27N5O4,"InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)",CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC,WNMJYKCGWZFFKR-UHFFFAOYSA-N,16,1.7,NA,4,NA,2,NA,2,NA,NA,NA,243,NA,121,NA,121,NA,NA,3,8
2099,Alosetron,294.35,C17H18N4O,"InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)",CC1=C(N=CN1)CN2CCC3=C(C2=O)C4=CC=CC=C4N3C,JSWZEAMFRNKZNL-UHFFFAOYSA-N,14,1.6,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
2100,Amanitin,919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)",CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-UHFFFAOYSA-N,11,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,117,NA,NA,2,3
2102,alpha-Cyano-4-hydroxycinnamate,189.17,C10H7NO3,"InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)",C1=CC(=CC=C1C=C(C#N)C(=O)O)O,AFVLVVWMAFSXCK-UHFFFAOYSA-N,7,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
2108,"alpha-D-Glucopyranoside, methyl",194.18,C7H14O6,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3",COC1C(C(C(C(O1)CO)O)O)O,HOVAGTYPODGVJG-UHFFFAOYSA-N,9,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
2112,alpha-Methyltyrosine methyl ester,209.24,C11H15NO3,"InChI=1S/C11H15NO3/c1-11(12,10(14)15-2)7-8-3-5-9(13)6-4-8/h3-6,13H,7,12H2,1-2H3",CC(CC1=CC=C(C=C1)O)(C(=O)OC)N,WYJJUDJUEGRXHZ-UHFFFAOYSA-N,7,1,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,91,NA,NA,159,NA,2,3
2115,1-Naphthyl phosphate,224.15,C10H9O4P,"InChI=1S/C10H9O4P/c11-15(12,13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O,YNXICDMQCQPQEW-UHFFFAOYSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
2116,DL-alpha-Tocopherol,430.7,C29H50O2,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3",CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,GVJHHUAWPYXKBD-UHFFFAOYSA-N,14,10.7,652,222,27,223,4,640,49,9,23007,7834,953,7869,141,22583,1729,318,8,1826
2117,DL-alpha-Tocopherol acetate,472.7,C31H52O3,"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3",CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,ZAKOWWREFLAJOT-UHFFFAOYSA-N,10,10.8,1,NA,NA,1,NA,3,NA,NA,63,NA,NA,63,NA,189,NA,NA,3,5
2118,Alprazolam,308.8,C17H13ClN4,"InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3",CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,VREFGVBLTWBCJP-UHFFFAOYSA-N,16,2.1,11,9,4,6,NA,4,2,NA,575,470,209,314,NA,209,105,NA,6,36
2119,Alprenolol,249.35,C15H23NO2,"InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3",CC(C)NCC(COC1=CC=CC=C1CC=C)O,PAZJSJFMUHDSTF-UHFFFAOYSA-N,14,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
2120,Alrestatin,255.22,C14H9NO4,"InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)",C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)O,GCUCIFQCGJIRNT-UHFFFAOYSA-N,12,1.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
2123,Altretamine,210.28,C9H18N6,InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3,CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,UUVWYPNAQBNQJQ-UHFFFAOYSA-N,16,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
2125,"1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide",555.2,C22H21Cl2IN4O,"InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)",CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I,BUZAJRPLUGXRAB-UHFFFAOYSA-N,10,6.5,9,NA,2,10,NA,21,2,NA,509,NA,113,566,NA,1188,113,NA,5,44
2126,"4-{[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid",351.4,C22H25NO3,"InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)",CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C,SZWKGOZKRMMLAJ-UHFFFAOYSA-N,10,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
2130,Amantadine,151.25,C10H17N,"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2",C1C2CC3CC1CC(C2)(C3)N,DKNWSYNQZKUICI-UHFFFAOYSA-N,15,2.4,52,82,32,646,44,82,352,11,2517,3969,1549,31265,2129,3969,17036,532,8,1301
2131,Ambenonium,537.6,C28H42Cl2N4O2,"InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2",CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl,OMHBPUNFVFNHJK-UHFFFAOYSA-P,14,5.1,4,NA,NA,NA,NA,NA,NA,NA,326,NA,NA,NA,NA,NA,NA,NA,1,4
2132,Ambroxol,378.1,C13H18Br2N2O,"InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2",C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O,JBDGDEWWOUBZPM-UHFFFAOYSA-N,14,2.6,2,5,NA,22,NA,10,4,1,121,302,NA,1329,NA,604,242,60,6,44
2136,Amfenac,255.27,C15H13NO3,"InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)",C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)O,SOYCMDCMZDHQFP-UHFFFAOYSA-N,8,2.6,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
2137,Amfonelic acid,308.3,C18H16N2O3,"InChI=1S/C18H16N2O3/c1-2-20-11-15(18(22)23)16(21)14-9-8-13(19-17(14)20)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,22,23)",CCN1C=C(C(=O)C2=C1N=C(C=C2)CC3=CC=CC=C3)C(=O)O,WHHHJDGNBVQNAU-UHFFFAOYSA-N,9,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
2140,Diatrizoic acid,613.91,C11H9I3N2O4,"InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)",CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I,YVPYQUNUQOZFHG-UHFFFAOYSA-N,14,1.8,2,1,NA,1,NA,3,1,NA,102,51,NA,51,NA,152,50,NA,5,8
2141,Amifostine,214.23,C5H15N2O3PS,"InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)",C(CN)CNCCSP(=O)(O)O,JKOQGQFVAUAYPM-UHFFFAOYSA-N,15,-4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,53,NA,NA,1,1
2145,Aminoglutethimide,232.28,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)",CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,ROBVIMPUHSLWNV-UHFFFAOYSA-N,16,1.2,1,NA,NA,NA,NA,2,NA,NA,56,NA,NA,NA,NA,112,NA,NA,2,3
2146,Aminoguanidine,74.09,CH6N4,"InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)",C(=NN)(N)N,HAMNKKUPIHEESI-UHFFFAOYSA-N,12,-1.5,54,4,1,11,NA,45,1,NA,2685,199,50,547,NA,2237,50,NA,6,116
2148,Aminohippuric acid,194.19,C9H10N2O3,"InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)",C1=CC(=CC=C1C(=O)NCC(=O)O)N,HSMNQINEKMPTIC-UHFFFAOYSA-N,15,-0.9,1,NA,NA,NA,NA,1,NA,NA,54,NA,NA,NA,NA,60,NA,NA,2,2
2151,4-Aminoantipyrine,203.24,C11H13N3O,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N,RLFWWDJHLFCNIJ-UHFFFAOYSA-N,13,0.1,1,NA,NA,2,NA,2,2,NA,68,NA,NA,136,NA,136,136,NA,4,7
2153,Theophylline,180.16,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",CN1C2=C(C(=O)N(C1=O)C)NC=N2,ZFXYFBGIUFBOJW-UHFFFAOYSA-N,16,0,24,13,1,34,2,22,8,NA,1004,544,42,1423,84,921,335,NA,7,104
2155,2-Aminothiazole,100.14,C3H4N2S,"InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)",C1=CSC(=N1)N,RAIPHJJURHTUIC-UHFFFAOYSA-N,12,0.4,6,1,1,5,NA,5,2,NA,398,66,66,332,NA,332,133,NA,6,20
2157,Amiodarone,645.3,C25H29I2NO3,"InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3",CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I,IYIKLHRQXLHMJQ-UHFFFAOYSA-N,15,7.6,4,2,NA,5,3,5,9,NA,169,84,NA,211,127,211,380,NA,6,28
2159,Amisulpride,369.5,C17H27N3O4S,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,NTJOBXMMWNYJFB-UHFFFAOYSA-N,15,1.5,10,15,5,5,2,1,25,NA,556,835,278,278,111,56,1391,NA,7,63
2160,Amitriptyline,277.4,C20H23N,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,KRMDCWKBEZIMAB-UHFFFAOYSA-N,16,5,14,30,4,39,1,21,21,2,635,1362,182,1770,45,953,953,91,8,132
2161,Amlexanox,298.29,C16H14N2O4,"InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)",CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N,SGRYPYWGNKJSDL-UHFFFAOYSA-N,15,3.1,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,137,NA,NA,2,3
2162,Amlodipine,408.9,C20H25ClN2O5,"InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3",CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,HTIQEAQVCYTUBX-UHFFFAOYSA-N,15,3,15,15,NA,7,NA,7,7,2,697,697,NA,325,NA,325,325,93,6,53
2164,Amobarbital,226.27,C11H18N2O3,"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,VIROVYVQCGLCII-UHFFFAOYSA-N,15,2.1,NA,3,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,64,NA,2,4
2165,Amodiaquine,355.9,C20H22ClN3O,"InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)",CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O,OVCDSSHSILBFBN-UHFFFAOYSA-N,15,2.6,6,1,NA,9,NA,5,1,NA,320,53,NA,480,NA,267,53,NA,5,22
2170,Amoxapine,313.8,C17H16ClN3O,"InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2",C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,QWGDMFLQWFTERH-UHFFFAOYSA-N,15,2.6,1,2,1,2,NA,1,5,NA,64,127,64,127,NA,64,318,NA,6,12
2176,Ampiroxicam,447.5,C20H21N3O7S,"InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)",CCOC(=O)OC(C)OC1=C(N(S(=O)(=O)C2=CC=CC=C21)C)C(=O)NC3=CC=CC=N3,LSNWBKACGXCGAJ-UHFFFAOYSA-N,12,4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
2178,Amprolium ion,243.33,C14H19N4,"InChI=1S/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q+1",CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C,IPZFPROOBOUEIG-UHFFFAOYSA-N,8,2.1,1,1,NA,NA,NA,7,NA,NA,67,67,NA,NA,NA,469,NA,NA,3,9
2179,Amsacrine,393.5,C21H19N3O3S,"InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)",COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42,XCPGHVQEEXUHNC-UHFFFAOYSA-N,15,4,NA,NA,NA,1,NA,6,3,NA,NA,NA,NA,56,NA,334,167,NA,3,10
2180,D-Amygdalin,457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2",C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-UHFFFAOYSA-N,12,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
2181,Anabasine,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2",C1CCNC(C1)C2=CN=CC=C2,MTXSIJUGVMTTMU-UHFFFAOYSA-N,14,1,1,NA,NA,2,NA,4,NA,NA,71,NA,NA,141,NA,283,NA,NA,3,7
2187,Anastrozole,293.4,C17H19N5,"InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3",CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,YBBLVLTVTVSKRW-UHFFFAOYSA-N,15,2.1,4,2,NA,NA,NA,2,NA,NA,207,103,NA,NA,NA,103,NA,NA,3,8
2194,Anethole trithione,240.4,C10H8OS3,"InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3",COC1=CC=C(C=C1)C2=CC(=S)SS2,KYLIZBIRMBGUOP-UHFFFAOYSA-N,14,2.8,2,NA,NA,1,NA,NA,NA,NA,154,NA,NA,77,NA,NA,NA,NA,2,3
2196,Aniracetam,219.24,C12H13NO3,"InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3",COC1=CC=C(C=C1)C(=O)N2CCCC2=O,ZXNRTKGTQJPIJK-UHFFFAOYSA-N,13,1.6,26,10,NA,3,NA,10,NA,NA,1745,671,NA,201,NA,671,NA,NA,4,49
2198,6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3",CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-UHFFFAOYSA-N,8,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
2201,9-Anthracenecarboxylic acid,222.24,C15H10O2,"InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)",C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O,XGWFJBFNAQHLEF-UHFFFAOYSA-N,13,3.8,1,NA,NA,1,NA,NA,NA,NA,68,NA,NA,68,NA,NA,NA,NA,2,2
2202,Anthralin,226.23,C14H10O3,"InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2",C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O,NUZWLKWWNNJHPT-UHFFFAOYSA-N,14,3.2,NA,NA,1,NA,NA,1,NA,NA,NA,NA,57,NA,NA,57,NA,NA,2,2
2205,Antipain (dihydrochloride),604.7,C27H44N10O6,"InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)",CC(C)C(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C(CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O,SDNYTAYICBFYFH-UHFFFAOYSA-N,8,-2.7,6,NA,NA,NA,NA,3,NA,NA,378,NA,NA,NA,NA,189,NA,NA,2,9
2206,Antipyrine,188.23,C11H12N2O,"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3",CC1=CC(=O)N(N1C)C2=CC=CC=C2,VEQOALNAAJBPNY-UHFFFAOYSA-N,14,0.4,1,NA,NA,2,NA,NA,NA,NA,55,NA,NA,110,NA,NA,NA,NA,2,3
2207,2-Amino-4-phosphonobutyric acid,183.1,C4H10NO5P,"InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)",C(CP(=O)(O)O)C(C(=O)O)N,DDOQBQRIEWHWBT-UHFFFAOYSA-N,11,-5.5,7,NA,1,3,NA,5,1,NA,473,NA,68,221,NA,368,74,NA,5,17
2211,"Phenol, 2-(2-heptynylthio)-, acetate",262.4,C15H18O2S,"InChI=1S/C15H18O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h7-8,10-11H,3-5,12H2,1-2H3",CCCCC#CCSC1=CC=CC=C1OC(=O)C,GXMBHQRROXQUJS-UHFFFAOYSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
2214,Acetovanillone,166.17,C9H10O3,"InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3",CC(=O)C1=CC(=C(C=C1)O)OC,DFYRUELUNQRZTB-UHFFFAOYSA-N,14,0.5,25,1,5,33,2,64,5,NA,1301,52,260,1717,104,3330,260,NA,7,135
2215,"6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol",267.32,C17H17NO2,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3",CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,VMWNQDUVQKEIOC-UHFFFAOYSA-N,8,2.3,NA,NA,NA,5,NA,NA,1,NA,NA,NA,NA,411,NA,NA,82,NA,2,6
2216,Apraclonidine,245.11,C9H10Cl2N4,"InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)",C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl,IEJXVRYNEISIKR-UHFFFAOYSA-N,14,1.3,2,NA,NA,NA,NA,1,1,NA,128,NA,NA,NA,NA,64,64,NA,3,4
2218,Aprindine,322.5,C22H30N2,"InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3",CCN(CC)CCCN(C1CC2=CC=CC=C2C1)C3=CC=CC=C3,NZLBHDRPUJLHCE-UHFFFAOYSA-N,11,5.2,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,131,NA,1,2
2227,Arcaine,172.23,C6H16N6,"InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)",C(CCN=C(N)N)CN=C(N)N,HGMDNMBBCKDWTQ-UHFFFAOYSA-N,7,-2.2,4,2,1,1,NA,4,NA,NA,297,148,74,74,NA,297,NA,NA,5,12
2229,Arecaidine propargyl ester,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3",CN1CCC=C(C1)C(=O)OCC#C,SPHRJZBOFYIKMC-UHFFFAOYSA-N,7,0.5,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
2230,Arecoline,155.19,C8H13NO2,"InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3",CN1CCC=C(C1)C(=O)OC,HJJPJSXJAXAIPN-UHFFFAOYSA-N,13,0.3,48,13,3,2,NA,7,3,NA,2768,750,173,115,NA,404,173,NA,6,76
2236,Aristolochic acid,341.27,C17H11NO7,"InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)",COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O,BBFQZRXNYIEMAW-UHFFFAOYSA-N,12,3.6,1,NA,NA,NA,NA,1,1,NA,56,NA,NA,NA,NA,56,56,NA,3,3
2239,Arotinolol,371.5,C15H21N3O2S3,"InChI=1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)",CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O,BHIAIPWSVYSKJS-UHFFFAOYSA-N,12,2.3,NA,NA,NA,1,1,NA,1,NA,NA,NA,NA,74,74,NA,74,NA,3,3
2240,Arteannuin,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3",CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C,BLUAFEHZUWYNDE-UHFFFAOYSA-N,11,2.8,16,5,1,2,NA,17,NA,NA,723,226,45,90,NA,768,NA,NA,5,41
2244,Aspirin,180.16,C9H8O4,"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",CC(=O)OC1=CC=CC=C1C(=O)O,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,15,1.2,206,219,5,78,NA,105,14,3,6368,6770,155,2411,NA,3246,433,93,7,630
2247,Astemizole,458.6,C28H31FN4O,"InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)",COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,GXDALQBWZGODGZ-UHFFFAOYSA-N,17,6,3,NA,NA,3,NA,5,NA,NA,178,NA,NA,178,NA,296,NA,NA,3,11
2249,Atenolol,266.34,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O,METKIMKYRPQLGS-UHFFFAOYSA-N,16,0.2,5,12,NA,4,NA,1,1,NA,227,546,NA,182,NA,45,45,NA,5,23
2253,2-Amino-3-(3-hydroxy-5-tert-butylisoxazol-4-yl)propionic acid,228.24,C10H16N2O4,"InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)",CC(C)(C)C1=C(C(=O)NO1)CC(C(=O)O)N,PIXJURSCCVBKRF-UHFFFAOYSA-N,7,-1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
2256,Atrazine,215.68,C8H14ClN5,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",CCNC1=NC(=NC(=N1)Cl)NC(C)C,MXWJVTOOROXGIU-UHFFFAOYSA-N,16,2.6,NA,NA,NA,8,NA,11,NA,NA,NA,NA,NA,437,NA,601,NA,NA,2,19
2259,Aurintricarboxylic acid,422.3,C22H14O9,"InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)",C1=CC(=C(C=C1C(=C2C=CC(=O)C(=C2)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O,GIXWDMTZECRIJT-UHFFFAOYSA-N,13,4.3,5,NA,NA,2,NA,10,2,NA,316,NA,NA,126,NA,631,126,NA,4,19
2264,Azasetron,349.8,C17H20ClN3O3,"InChI=1S/C17H20ClN3O3/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23)",CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4,WUKZPHOXUVCQOR-UHFFFAOYSA-N,11,1.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,1,1
2265,Azathioprine,277.27,C9H7N7O2S,"InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)",CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],LMEKQMALGUDUQG-UHFFFAOYSA-N,16,0.1,1,11,1,5,NA,12,5,NA,39,426,39,194,NA,465,194,NA,6,35
2266,Azelaic acid,188.22,C9H16O4,"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)",C(CCCC(=O)O)CCCC(=O)O,BDJRBEYXGGNYIS-UHFFFAOYSA-N,16,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
2267,Azelastine,381.9,C22H24ClN3O,"InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3",CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl,MBUVEWMHONZEQD-UHFFFAOYSA-N,16,4.4,2,1,NA,1,NA,2,NA,NA,120,67,NA,60,NA,120,NA,NA,4,6
2272,Azobenzene,182.22,C12H10N2,InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)N=NC2=CC=CC=C2,DMLAVOWQYNRWNQ-UHFFFAOYSA-N,15,3.8,5,NA,NA,3,NA,7,1,NA,320,NA,NA,192,NA,448,64,NA,4,16
2274,"2-[[1-(2-Amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)",CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N,WZPBZJONDBGPKJ-UHFFFAOYSA-N,11,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
2284,Baclofen,213.66,C10H12ClNO2,"InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)",C1=CC(=CC=C1C(CC(=O)O)CN)Cl,KPYSYYIEGFHWSV-UHFFFAOYSA-N,15,-1,22,12,14,34,2,36,26,1,1011,551,643,1563,92,1654,1195,46,8,147
2286,Bisphenol A diglycidyl ether,340.4,C21H24O4,"InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3",CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4,LCFVJGUPQDGYKZ-UHFFFAOYSA-N,13,4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,67,NA,NA,67,NA,NA,2,2
2287,"16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3",CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C,XDHNQDDQEHDUTM-UHFFFAOYSA-N,5,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
2292,Bamethan,209.28,C12H19NO2,"InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3",CCCCNCC(C1=CC=C(C=C1)O)O,RDUHXGIIUDVSHR-UHFFFAOYSA-N,10,0.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
2293,Bapta-AM,764.7,C34H40N2O18,"InChI=1S/C34H40N2O18/c1-23(37)47-19-51-31(41)15-35(16-32(42)52-20-48-24(2)38)27-9-5-7-11-29(27)45-13-14-46-30-12-8-6-10-28(30)36(17-33(43)53-21-49-25(3)39)18-34(44)54-22-50-26(4)40/h5-12H,13-22H2,1-4H3",CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,YJIYWYAMZFVECX-UHFFFAOYSA-N,8,3.4,15,3,1,11,NA,51,2,NA,814,163,54,597,NA,2768,109,NA,6,83
2294,Barbital,184.19,C8H12N2O3,"InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",CCC1(C(=O)NC(=O)NC1=O)CC,FTOAOBMCPZCFFF-UHFFFAOYSA-N,14,0.6,2,NA,NA,NA,NA,3,NA,NA,122,NA,NA,NA,NA,183,NA,NA,2,5
2303,"Methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate",356.3,C16H15F3N2O4,"InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3",CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC,ZFLWDHHVRRZMEI-UHFFFAOYSA-N,10,3.4,7,2,1,4,NA,12,NA,NA,382,109,55,218,NA,655,NA,NA,5,26
2310,Bemegride,155.19,C8H13NO2,"InChI=1S/C8H13NO2/c1-3-8(2)4-6(10)9-7(11)5-8/h3-5H2,1-2H3,(H,9,10,11)",CCC1(CC(=O)NC(=O)C1)C,ORRZGUBHBVWWOP-UHFFFAOYSA-N,11,0.7,1,NA,NA,NA,NA,NA,1,NA,66,NA,NA,NA,NA,NA,66,NA,2,2
2315,Bendroflumethiazide,421.4,C15H14F3N3O4S2,"InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)",C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,HDWIHXWEUNVBIY-UHFFFAOYSA-N,16,1.2,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
2317,Benextramine,590.9,C32H54N4O2S2,"InChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3",COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC2=CC=CC=C2OC,IIWOUNLDWKZMQI-UHFFFAOYSA-N,8,5,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
2318,Benfluorex,351.4,C19H20F3NO2,"InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3",CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2,CJAVTWRYCDNHSM-UHFFFAOYSA-N,13,4.6,NA,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,2,2
2320,Benfotiamine,466.4,C19H23N4O6PS,"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)",CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C,BTNNPSLJPBRMLZ-UHFFFAOYSA-N,11,0.5,10,4,NA,NA,NA,11,NA,NA,668,267,NA,NA,NA,734,NA,NA,3,25
2325,Benoxathian,361.5,C19H23NO4S,"InChI=1S/C19H23NO4S/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14/h3-9,14,20H,10-13H2,1-2H3",COC1=C(C(=CC=C1)OC)OCCNCC2CSC3=CC=CC=C3O2,QAUVAHYHKLRJCQ-UHFFFAOYSA-N,9,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
2327,Benserazide,257.24,C10H15N3O5,"InChI=1S/C10H15N3O5/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16/h1-2,6,12,14-17H,3-4,11H2,(H,13,18)",C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O,BNQDCRGUHNALGH-UHFFFAOYSA-N,12,-1.3,1,9,NA,394,17,23,183,NA,73,524,NA,22943,990,1339,10656,NA,6,627
2331,Benzamide,121.14,C7H7NO,"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)",C1=CC=C(C=C1)C(=O)N,KXDAEFPNCMNJSK-UHFFFAOYSA-N,14,0.6,8,1,7,14,6,21,12,2,461,58,403,806,345,1209,691,115,8,71
2332,Benzamidine,120.15,C7H8N2,"InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)",C1=CC=C(C=C1)C(=N)N,PXXJHWLDUBFPOL-UHFFFAOYSA-N,12,0.7,3,NA,1,1,NA,2,NA,NA,193,NA,64,64,NA,129,NA,NA,4,7
2333,Benzbromarone,424.1,C17H12Br2O3,"InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3",CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br,WHQCHUCQKNIQEC-UHFFFAOYSA-N,15,5.7,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,NA,NA,NA,NA,NA,2,3
2335,Benzethonium,412.6,C27H42NO2,"InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1",CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2,SIYLLGKDQZGJHK-UHFFFAOYSA-N,13,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
2336,BENZO(a)PYRENE,252.3,C20H12,InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H,C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,FMMWHPNWAFZXNH-UHFFFAOYSA-N,16,6,6,1,NA,7,NA,25,1,NA,259,43,NA,303,NA,1081,43,NA,5,40
2344,3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane,307.4,C21H25NO,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3",CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,GIJXKZJWITVLHI-UHFFFAOYSA-N,7,4.5,NA,NA,2,2,2,NA,3,NA,NA,NA,147,147,147,NA,220,NA,4,9
2345,Benzyl benzoate,212.24,C14H12O2,"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2",C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2,SESFRYSPDFLNCH-UHFFFAOYSA-N,17,4,1,1,NA,NA,NA,2,NA,NA,64,64,NA,NA,NA,129,NA,NA,3,4
2346,Benzyl isothiocyanate,149.21,C8H7NS,"InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2",C1=CC=C(C=C1)CN=C=S,MDKCFLQDBWCQCV-UHFFFAOYSA-N,15,3.2,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,63,NA,125,63,NA,3,4
2351,Bepridil,366.5,C24H34N2O,"InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3",CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3,UIEATEWHFDRYRU-UHFFFAOYSA-N,13,5.3,4,NA,NA,1,NA,5,1,NA,240,NA,NA,60,NA,300,60,NA,4,11
2352,"4-[2-Hydroxy-1-(3-hydroxy-4-methyloct-1-en-6-ynyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid",398.5,C24H30O5,"InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)",CC#CCC(C)C(C=CC1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O,CTPOHARTNNSRSR-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
2353,Berberine,336.4,C20H18NO4,"InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC,YBHILYKTIRIUTE-UHFFFAOYSA-N,13,3.6,119,25,9,26,NA,81,2,NA,5799,1218,439,1267,NA,3947,97,NA,6,262
2354,Diminazene,281.32,C14H15N7,"InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)",C1=CC(=CC=C1C(=N)N)NN=NC2=CC=C(C=C2)C(=N)N,XNYZHCFCZNMTFY-UHFFFAOYSA-N,12,1.9,2,1,NA,1,NA,4,1,NA,119,60,NA,65,NA,251,65,NA,5,9
2355,Bergapten,216.19,C12H8O4,"InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3",COC1=C2C=CC(=O)OC2=CC3=C1C=CO3,BGEBZHIAGXMEMV-UHFFFAOYSA-N,15,2.3,5,2,NA,NA,NA,3,NA,NA,311,124,NA,NA,NA,187,NA,NA,3,10
2360,2-Amino-3-(carboxyformamido)propanoic acid,176.13,C5H8N2O5,"InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)",C(C(C(=O)O)N)NC(=O)C(=O)O,NEEQFPMRODQIKX-UHFFFAOYSA-N,6,-4.1,1,NA,NA,NA,NA,3,NA,NA,76,NA,NA,NA,NA,229,NA,NA,2,4
2361,beta-Naphthoflavone,272.3,C19H12O2,InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43,OUGIDAPQYNCXRA-UHFFFAOYSA-N,13,4.4,1,NA,NA,4,NA,7,3,NA,57,NA,NA,229,NA,400,172,NA,4,15
2365,beta-Propiolactone,72.06,C3H4O2,InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2,C1COC1=O,VEZXCJBBBCKRPI-UHFFFAOYSA-N,16,-0.2,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
2366,Betahistine,136.19,C8H12N2,"InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3",CNCCC1=CC=CC=N1,UUQMNUMQCIQDMZ-UHFFFAOYSA-N,13,0.4,NA,5,NA,NA,NA,1,NA,NA,NA,311,NA,NA,NA,71,NA,NA,2,6
2368,Bethanidine,177.25,C10H15N3,"InChI=1S/C10H15N3/c1-11-10(12-2)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,11,12,13)",CNC(=NC)NCC1=CC=CC=C1,NIVZHWNOUVJHKV-UHFFFAOYSA-N,12,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
2369,Betaxolol,307.4,C18H29NO3,"InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3",CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O,NWIUTZDMDHAVTP-UHFFFAOYSA-N,14,2.8,1,NA,NA,NA,NA,4,NA,NA,59,NA,NA,NA,NA,237,NA,NA,2,5
2370,Bethanechol,161.22,C7H17N2O2,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1",CC(C[N+](C)(C)C)OC(=O)N,NZUPCNDJBJXXRF-UHFFFAOYSA-O,14,0,16,4,1,2,NA,5,1,NA,916,229,65,115,NA,323,57,NA,6,29
2375,Bicalutamide,430.4,C18H14F4N2O4S,"InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)",CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O,LKJPYSCBVHEWIU-UHFFFAOYSA-N,16,2.3,1,NA,NA,NA,NA,1,NA,NA,54,NA,NA,NA,NA,54,NA,NA,2,2
2377,Bifemelane,269.4,C18H23NO,"InChI=1S/C18H23NO/c1-19-13-7-8-14-20-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19H,7-8,13-15H2,1H3",CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2,QSQQPMHPCBLLGX-UHFFFAOYSA-N,11,4.1,5,7,NA,2,NA,1,2,NA,371,519,NA,149,NA,79,148,NA,5,17
2381,Biperiden,311.5,C21H29NO,"InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2",C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O,YSXKPIUOCJLQIE-UHFFFAOYSA-N,16,4.3,9,6,1,42,7,8,48,1,550,367,61,2566,428,489,2933,61,8,122
2391,Bisacodyl,361.4,C22H19NO4,"InChI=1S/C22H19NO4/c1-15(24)26-19-10-6-17(7-11-19)22(21-5-3-4-14-23-21)18-8-12-20(13-9-18)27-16(2)25/h3-14,22H,1-2H3",CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3,KHOITXIGCFIULA-UHFFFAOYSA-N,15,3.8,2,3,NA,3,NA,NA,NA,NA,124,185,NA,185,NA,NA,NA,NA,3,8
2392,Pibenzimol,424.5,C25H24N6O,"InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)",CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)O,INAAIJLSXJJHOZ-UHFFFAOYSA-N,10,4,28,4,NA,20,NA,50,4,NA,1443,206,NA,1030,NA,2576,209,NA,5,106
2396,Bisindolylmaleimide i,412.5,C25H24N4O2,"InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)",CN(C)CCCN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54,QMGUOJYZJKLOLH-UHFFFAOYSA-N,10,3.1,40,6,NA,6,NA,25,2,NA,2095,314,NA,314,NA,1309,105,NA,5,79
2397,Bisindolylmaleimide II,438.5,C27H26N4O2,"InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)",CN1CCCC1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65,LBFDERUQORUFIN-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
2404,"3-[8-(Aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione",424.5,C26H24N4O2,"InChI=1S/C26H24N4O2/c1-29-14-18(16-6-2-4-8-19(16)29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-20(17)30-11-10-15(13-27)12-21(22)30/h2-9,14-15H,10-13,27H2,1H3,(H,28,31,32)",CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5CC(CCN5C6=CC=CC=C64)CN,QQKKPWJFHBFCTH-UHFFFAOYSA-N,9,2.4,1,1,NA,NA,NA,NA,NA,NA,81,81,NA,NA,NA,NA,NA,NA,2,2
2405,Bisoprolol,325.4,C18H31NO4,"InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3",CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O,VHYCDWMUTMEGQY-UHFFFAOYSA-N,16,1.9,4,4,NA,NA,NA,1,NA,NA,217,217,NA,NA,NA,54,NA,NA,3,9
2406,Bithionol,356,C12H6Cl4O2S,"InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H",C1=C(C=C(C(=C1SC2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,JFIOVJDNOJYLKP-UHFFFAOYSA-N,15,5.8,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
2419,"8-(2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl)-8-azaspiro[4.5]decane-7,9-dione",385.5,C22H31N3O3,"InChI=1S/C22H31N3O3/c1-28-19-7-3-2-6-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-22(17-21(25)27)8-4-5-9-22/h2-3,6-7H,4-5,8-17H2,1H3",COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)CC4(CCCC4)CC3=O,AYYCFGDXLUPJAQ-UHFFFAOYSA-N,10,2.8,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
2430,"12,15-Dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3",CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O,KQNZDYYTLMIZCT-UHFFFAOYSA-N,7,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
2435,Brimonidine,292.13,C11H10BrN5,"InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)",C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br,XYLJNLCSTIOKRM-UHFFFAOYSA-N,15,0.6,6,2,NA,3,NA,17,NA,NA,328,109,NA,164,NA,929,NA,NA,4,28
2438,3-(1-Methylpiperidin-4-yl)-1H-indol-5-ol,230.31,C14H18N2O,"InChI=1S/C14H18N2O/c1-16-6-4-10(5-7-16)13-9-15-14-3-2-11(17)8-12(13)14/h2-3,8-10,15,17H,4-7H2,1H3",CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)O,WKNFADCGOAHBPG-UHFFFAOYSA-N,8,1.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
2441,Bromazepam,316.15,C14H10BrN3O,"InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)",C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3,VMIYHDSEFNYJSL-UHFFFAOYSA-N,12,1.7,1,3,NA,3,NA,NA,5,NA,64,191,NA,191,NA,NA,319,NA,4,12
2443,2-Bromo-alpha-ergocryptine,654.6,C32H40BrN5O5,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)",CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,OZVBMTJYIDMWIL-UHFFFAOYSA-N,7,3.8,NA,NA,1,5,NA,NA,4,NA,NA,NA,66,330,NA,NA,264,NA,3,10
2447,Bromisoval,223.07,C6H11BrN2O2,"InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)",CC(C)C(C(=O)NC(=O)N)Br,CMCCHHWTTBEZNM-UHFFFAOYSA-N,13,1.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,1,1
2448,Bromperidol,420.3,C21H23BrFNO2,"InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",C1CN(CCC1(C2=CC=C(C=C2)Br)O)CCCC(=O)C3=CC=C(C=C3)F,RKLNONIVDFXQRX-UHFFFAOYSA-N,14,3.3,4,5,1,NA,NA,NA,3,1,282,352,70,NA,NA,NA,211,70,5,14
2451,Brotizolam,393.7,C15H10BrClN4S,"InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3",CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl,UMSGKTJDUHERQW-UHFFFAOYSA-N,14,2.8,1,2,NA,1,NA,NA,NA,NA,70,139,NA,70,NA,NA,NA,NA,3,4
2453,Broxyquinoline,302.95,C9H5Br2NO,"InChI=1S/C9H5Br2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1,ZDASUJMDVPTNTF-UHFFFAOYSA-N,13,3.2,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
2455,"N-[4-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide",421.3,C15H9F6N5OS,"InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)",CC1=C(SN=N1)C(=O)NC2=CC=C(C=C2)N3C(=CC(=N3)C(F)(F)F)C(F)(F)F,XPRZIORDEVHURQ-UHFFFAOYSA-N,9,3.8,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
2456,p-TOLUENESULFONANILIDE,247.31,C13H13NO2S,"InChI=1S/C13H13NO2S/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12/h2-10,14H,1H3",CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2,VLVCWODDMDGANW-UHFFFAOYSA-N,9,2.9,NA,1,NA,NA,NA,1,NA,NA,NA,67,NA,NA,NA,67,NA,NA,2,2
2457,"2-(4,5-Dihydro-1H-imidazol-2-yl)quinoline",197.24,C12H11N3,"InChI=1S/C12H11N3/c1-2-4-10-9(3-1)5-6-11(15-10)12-13-7-8-14-12/h1-6H,7-8H2,(H,13,14)",C1CN=C(N1)C2=NC3=CC=CC=C3C=C2,OSUVWJGCKQEMHK-UHFFFAOYSA-N,8,1.5,5,NA,3,2,NA,2,1,NA,380,NA,228,152,NA,152,76,NA,5,13
2460,Cyclic dibutyryl AMP,469.4,C18H24N5O8P,"InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)",CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)C3C(C4C(O3)COP(=O)(O4)O)OC(=O)CCC,CJGYSWNGNKCJSB-UHFFFAOYSA-N,6,-0.5,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
2461,Bucolome,266.34,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-2-3-9-11-12(17)15-14(19)16(13(11)18)10-7-5-4-6-8-10/h10-11H,2-9H2,1H3,(H,15,17,19)",CCCCC1C(=O)NC(=O)N(C1=O)C2CCCCC2,DVEQCIBLXRSYPH-UHFFFAOYSA-N,10,2.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
2467,Buflomedil,307.4,C17H25NO4,"InChI=1S/C17H25NO4/c1-20-13-11-15(21-2)17(16(12-13)22-3)14(19)7-6-10-18-8-4-5-9-18/h11-12H,4-10H2,1-3H3",COC1=CC(=C(C(=C1)OC)C(=O)CCCN2CCCC2)OC,OWYLAEYXIQKAOL-UHFFFAOYSA-N,11,2.3,4,4,NA,NA,NA,NA,NA,NA,263,263,NA,NA,NA,NA,NA,NA,2,8
2468,Buformin,157.22,C6H15N5,"InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)",CCCCN=C(N)N=C(N)N,XSEUMFJMFFMCIU-UHFFFAOYSA-N,12,-0.6,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
2471,Bumetanide,364.4,C17H20N2O5S,"InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)",CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2,MAEIEVLCKWDQJH-UHFFFAOYSA-N,15,2.8,NA,NA,2,7,NA,4,NA,1,NA,NA,107,374,NA,214,NA,53,4,14
2474,Bupivacaine,288.4,C18H28N2O,"InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)",CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C,LEBVLXFERQHONN-UHFFFAOYSA-N,13,3.4,3,9,NA,3,NA,13,3,NA,122,367,NA,122,NA,530,122,NA,5,31
2477,Buspirone,385.5,C21H31N5O2,"InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2",C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4,QWCRAEMEVRGPNT-UHFFFAOYSA-N,14,2.6,18,35,6,43,5,8,22,NA,937,1821,312,2237,260,416,1145,NA,7,137
2478,Busulfan,246.3,C6H14O6S2,"InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3",CS(=O)(=O)OCCCCOS(=O)(=O)C,COVZYZSDYWQREU-UHFFFAOYSA-N,16,-0.5,3,1,NA,NA,NA,10,NA,NA,138,46,NA,NA,NA,462,NA,NA,3,14
2480,Butacaine,306.4,C18H30N2O2,"InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3",CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N,HQFWVSGBVLEQGA-UHFFFAOYSA-N,12,4.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
2494,"4-[(4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide",435.6,C27H37N3O2,"InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3",CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)O)N3CC(N(CC3C)CC=C)C,LBLDMHBSVIVJPM-UHFFFAOYSA-N,8,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
2498,"N-(1,3-Dihydroxyoctadec-4-en-2-yl)hexadecanamide",537.9,C34H67NO3,"InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)",CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O,YDNKGFDKKRUKPY-UHFFFAOYSA-N,5,12.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
2505,"N-(1,3-Dihydroxyoctadec-4-en-2-yl)acetamide",341.5,C20H39NO3,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)",CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O,BLTCBVOJNNKFKC-UHFFFAOYSA-N,5,5.5,9,NA,NA,15,NA,24,1,NA,567,NA,NA,945,NA,1512,63,NA,4,49
2513,Cacodylic acid,138,C2H7AsO2,"InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)",C[As](=O)(C)O,OGGXGZAMXPVRFZ-UHFFFAOYSA-N,16,NULL,3,1,NA,2,NA,2,NA,NA,176,59,NA,131,NA,117,NA,NA,4,8
2519,Caffeine,194.19,C8H10N4O2,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",CN1C=NC2=C1C(=O)N(C(=O)N2C)C,RYYVLZVUVIJVGH-UHFFFAOYSA-N,17,-0.1,202,97,24,338,6,217,42,6,7808,3750,928,13065,232,8388,1624,232,8,932
2520,Verapamil,454.6,C27H38N2O4,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,SGTNSNPWRIOYBX-UHFFFAOYSA-N,16,3.8,41,15,2,16,1,41,11,NA,1591,582,78,621,39,1591,427,NA,7,127
2526,beta-Glycerophosphoric acid,172.07,C3H9O6P,"InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)",C(C(CO)OP(=O)(O)O)O,DHCLVCXQIBBOPH-UHFFFAOYSA-N,10,-2.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,59,NA,NA,59,NA,NA,2,2
2527,"4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid",233.26,C10H19NO5,"InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)",CC(C)(CO)C(C(=O)NCCCC(=O)O)O,SBBDHANTMHIRGW-UHFFFAOYSA-N,7,-0.7,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
2531,Calmidazolium,652.2,C31H23Cl6N2O,"InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1",C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl,CTKNMSVWMRRCPW-UHFFFAOYSA-N,7,10,4,NA,1,NA,NA,5,NA,NA,258,NA,79,NA,NA,323,NA,NA,3,10
2533,"1-[3,10-Dihydroxy-12-(2-{[(4-hydroxyphenoxy)carbonyl]oxy}propyl)-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl]propan-2-yl benzoate",790.8,C44H38O14,"InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3",CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7,LSUTUUOITDQYNO-UHFFFAOYSA-N,13,8.6,10,2,1,3,NA,5,NA,NA,554,111,55,166,NA,277,NA,NA,5,21
2537,Camphor,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3",CC1(C2CCC1(C(=O)C2)C)C,DSSYKIVIOFKYAU-UHFFFAOYSA-N,16,2.2,8,2,1,1,NA,3,NA,NA,465,116,58,58,NA,174,NA,NA,5,15
2540,Candesartan cilexetil,610.7,C33H34N6O6,"InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)",CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,GHOSNRCGJFBJIB-UHFFFAOYSA-N,14,7,3,6,NA,2,NA,2,NA,1,177,354,NA,118,NA,118,NA,59,5,14
2541,Candesartan,440.5,C24H20N6O3,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O,HTQMVQVXFRQIKW-UHFFFAOYSA-N,15,4.1,15,16,NA,15,NA,19,3,NA,764,815,NA,764,NA,968,153,NA,5,68
2543,Cannabinol,310.4,C21H26O2,"InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3",CCCCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O,VBGLYOIFKLUMQG-UHFFFAOYSA-N,14,6.1,2,1,1,4,NA,5,NA,NA,131,65,65,262,NA,327,NA,NA,5,13
2551,Carbastat,147.2,C6H15N2O2,"InChI=1S/C6H14N2O2/c1-8(2,3)4-5-10-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1",C[N+](C)(C)CCOC(=O)N,VPJXQGSRWJZDOB-UHFFFAOYSA-O,13,-0.4,141,11,1,25,NA,41,6,1,6229,486,44,1104,NA,1811,265,60,7,226
2554,Carbamazepine,236.27,C15H12N2O,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,FFGPTBGBLSHEPO-UHFFFAOYSA-N,16,2.5,58,100,9,22,4,51,30,2,2320,3999,360,880,160,2040,1200,80,8,276
2557,Carbazochrome,236.23,C10H12N4O3,"InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,15-16H,4H2,1H3,(H2,11,17)",CN1CC(C2=CC(=C(C=C21)O)N=NC(=O)N)O,SSCSSDNTQJGTJT-UHFFFAOYSA-N,9,0,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
2562,Carbetapentane,333.5,C20H31NO3,"InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3",CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2,CFJMRBQWBDQYMK-UHFFFAOYSA-N,14,3.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,76,NA,76,76,NA,3,3
2563,DL-Carbidopa,226.23,C10H14N2O4,"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)",CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN,TZFNLOMSOLWIDK-UHFFFAOYSA-N,8,-2.2,NA,1,NA,4,NA,NA,7,NA,NA,82,NA,328,NA,NA,573,NA,3,12
2566,Carbofuran,221.25,C12H15NO3,"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)",CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,DUEPRVBVGDRKAG-UHFFFAOYSA-N,15,2.3,4,NA,NA,NA,NA,4,NA,NA,245,NA,NA,NA,NA,245,NA,NA,2,8
2568,"1,1-Cyclobutanedicarboxylic acid",144.12,C6H8O4,"InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)",C1CC(C1)(C(=O)O)C(=O)O,CCQPAEQGAVNNIA-UHFFFAOYSA-N,9,0.4,2,4,NA,4,1,6,1,NA,77,153,NA,153,38,230,38,NA,6,18
2570,"2-4-Carboxyphenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide",278.3,C14H18N2O4,"InChI=1S/C14H18N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8,19H,1-4H3,(H,17,18)",CC1(C([N+](=C(N1O)C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C,QSSNLQPWTLQYTB-UHFFFAOYSA-N,1,0.8,2,NA,NA,3,NA,4,NA,NA,132,NA,NA,198,NA,265,NA,NA,3,9
2574,Carcinine,182.22,C8H14N4O,"InChI=1S/C8H14N4O/c9-3-1-8(13)11-4-2-7-5-10-6-12-7/h5-6H,1-4,9H2,(H,10,12)(H,11,13)",C1=C(NC=N1)CCNC(=O)CCN,ANRUJJLGVODXIK-UHFFFAOYSA-N,8,-1.5,1,1,NA,NA,NA,5,NA,NA,77,77,NA,NA,NA,386,NA,NA,3,7
2577,Carmofur,257.26,C11H16FN3O3,"InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)",CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F,AOCCBINRVIKJHY-UHFFFAOYSA-N,14,2.6,NA,2,NA,1,NA,1,NA,1,NA,134,NA,67,NA,67,NA,67,4,5
2578,Carmustine,214.05,C5H9Cl2N3O2,"InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)",C(CCl)NC(=O)N(CCCl)N=O,DLGOEMSEDOSKAD-UHFFFAOYSA-N,14,1.5,4,3,NA,NA,NA,3,2,NA,189,142,NA,NA,NA,142,94,NA,4,12
2581,Carprofen,273.71,C15H12ClNO2,"InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)",CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O,PUXBGTOOZJQSKH-UHFFFAOYSA-N,14,4,4,NA,NA,NA,NA,1,NA,NA,245,NA,NA,NA,NA,61,NA,NA,2,5
2585,Carvedilol,406.5,C24H26N2O4,"InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3",COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O,OGHNVEJMJSYVRP-UHFFFAOYSA-N,16,4.2,14,4,1,5,NA,13,NA,NA,689,197,49,246,NA,639,NA,NA,5,37
2603,(3-Chlorophenyl)hydrazonomalononitrile,204.61,C9H5ClN4,"InChI=1S/C9H5ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H",C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N,UGTJLJZQQFGTJD-UHFFFAOYSA-N,13,3.4,13,2,2,52,NA,33,5,1,732,113,113,2928,NA,1858,281,56,7,108
2608,4-[(6-Amino-4-pyrimidinyl)amino]benzenesulfonamide,265.29,C10H11N5O2S,"InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)",C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N,FVFVVRPJERUECT-UHFFFAOYSA-N,7,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2623,Cefepime-13C-d3,481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1",C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-UHFFFAOYSA-O,1,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
2628,"7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",584.7,C20H20N6O7S4,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)",CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O,XDZKBRJLTGRPSS-UHFFFAOYSA-N,5,0.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
2651,"7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1",CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-UHFFFAOYSA-O,4,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
2657,"(6R,7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-UHFFFAOYSA-N,7,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
2659,3-(Carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,424.4,C16H16N4O8S,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)",CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,JFPVXVDWJQMJEE-UHFFFAOYSA-N,9,-0.2,1,1,NA,NA,NA,2,1,NA,49,49,NA,NA,NA,98,49,NA,4,5
2662,Celecoxib,381.4,C17H14F3N3O2S,"InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)",CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,RZEKVGVHFLEQIL-UHFFFAOYSA-N,16,3.4,82,20,4,19,NA,58,5,NA,3642,888,178,844,NA,2576,222,NA,6,188
2678,Cetirizine,388.9,C21H25ClN2O3,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,ZKLPARSLTMPFCP-UHFFFAOYSA-N,16,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,1,1
2681,Cetrimonium,284.5,C19H42N,"InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1",CCCCCCCCCCCCCCCC[N+](C)(C)C,RLGQACBPNDBWTB-UHFFFAOYSA-N,10,8,9,1,NA,4,NA,9,1,NA,497,70,NA,221,NA,497,70,NA,5,24
2683,Cetylpyridinium,304.5,C21H38N,"InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1",CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1,NEUSVAOJNUQRTM-UHFFFAOYSA-N,11,8.7,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
2684,Cevimeline,199.32,C10H17NOS,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3",CC1OC2(CN3CCC2CC3)CS1,WUTYZMFRCNBCHQ-UHFFFAOYSA-N,14,1.5,28,2,NA,2,NA,2,NA,NA,2074,148,NA,139,NA,139,NA,NA,4,34
2685,2-Hydroxy-5-[2-[[2-hydroxy-3-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenoxy]propyl]amino]ethoxy]benzamide,494.5,C23H25F3N4O5,"InChI=1S/C23H25F3N4O5/c1-30-12-20(23(24,25)26)29-22(30)14-2-4-16(5-3-14)35-13-15(31)11-28-8-9-34-17-6-7-19(32)18(10-17)21(27)33/h2-7,10,12,15,28,31-32H,8-9,11,13H2,1H3,(H2,27,33)",CN1C=C(N=C1C2=CC=C(C=C2)OCC(CNCCOC3=CC(=C(C=C3)O)C(=O)N)O)C(F)(F)F,GKJZEKSHCJELPL-UHFFFAOYSA-N,10,2.3,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,NA,NA,NA,NA,NA,2,2
2687,4-(3-Tert-Butylamino-2-hydroxypropoxy)benzimidazol-2-one,279.33,C14H21N3O3,"InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)",CC(C)(C)NCC(COC1=CC=CC2=C1NC(=O)N2)O,UMQUQWCJKFOUGV-UHFFFAOYSA-N,9,0.5,2,1,NA,NA,NA,1,NA,NA,130,65,NA,NA,NA,65,NA,NA,3,4
2688,"7-Chloro-5-(2-chlorophenyl)-1,5-dihydro-4,1-benzothiazepin-2(3H)-one",324.2,C15H11Cl2NOS,"InChI=1S/C15H11Cl2NOS/c16-9-5-6-13-11(7-9)15(20-8-14(19)18-13)10-3-1-2-4-12(10)17/h1-7,15H,8H2,(H,18,19)",C1C(=O)NC2=C(C=C(C=C2)Cl)C(S1)C3=CC=CC=C3Cl,KQEPIRKXSUIUTH-UHFFFAOYSA-N,8,4.3,NA,NA,NA,2,NA,6,NA,NA,NA,NA,NA,144,NA,433,NA,NA,2,8
2690,"9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine",285.69,C13H8ClN5O,"InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16)",C1=COC(=C1)C2=NN3C(=N2)C4=C(C=CC(=C4)Cl)N=C3N,MSJODEOZODDVGW-UHFFFAOYSA-N,9,2.5,NA,NA,NA,4,NA,1,1,NA,NA,NA,NA,293,NA,73,73,NA,3,6
2693,"3-(Hydroxymethyl)-10b-(3-{[4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]oct-1-yl]methyl}-1h-indol-1-yl)-2-methyl-2,3,5a,6,10b,11-hexahydro-3,11a-epidithiopyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4-dione",710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3",CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO,ZRZWBWPDBOVIGQ-UHFFFAOYSA-N,8,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
2703,Chelerythrine,348.4,C21H18NO4,"InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1",C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5,LLEJIEBFSOEYIV-UHFFFAOYSA-N,10,4.6,10,1,NA,4,NA,19,1,NA,549,55,NA,220,NA,1043,55,NA,5,35
2707,Chloral hydrate,165.4,C2H3Cl3O2,"InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H",C(C(Cl)(Cl)Cl)(O)O,RNFNDJAIBTYOQL-UHFFFAOYSA-N,16,1,9,5,NA,15,2,11,7,NA,488,271,NA,813,108,596,380,NA,6,49
2708,Chlorambucil,304.2,C14H19Cl2NO2,"InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)",C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,JCKYGMPEJWAADB-UHFFFAOYSA-N,16,1.7,NA,2,NA,NA,NA,1,1,NA,NA,98,NA,NA,NA,49,49,NA,3,4
2712,Chlordiazepoxide,299.75,C16H14ClN3O,"InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3",CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O,BUCORZSTKDOEKQ-UHFFFAOYSA-N,16,2.4,3,2,2,1,NA,4,NA,NA,159,106,106,53,NA,212,NA,NA,5,12
2713,Chlorhexidine Base,505.4,C22H30Cl2N10,"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)",C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,9,0.1,NA,2,NA,NA,NA,2,NA,NA,NA,108,NA,NA,NA,108,NA,NA,2,4
2717,Chlormezanone,273.74,C11H12ClNO3S,"InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3",CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl,WEQAYVWKMWHEJO-UHFFFAOYSA-N,15,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
2719,Chloroquine,319.9,C18H26ClN3,"InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)",CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl,WHTVZRBIWZFKQO-UHFFFAOYSA-N,16,4.6,96,30,7,44,1,106,14,1,3709,1896,270,1700,39,4096,541,39,8,299
2720,Chlorothiazide,295.7,C7H6ClN3O4S2,"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,JBMKAUGHUNFTOL-UHFFFAOYSA-N,16,-0.2,13,23,NA,1,NA,2,2,NA,596,1054,NA,46,NA,92,92,NA,5,41
2722,Chloroxine,214.04,C9H5Cl2NO,"InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1,WDFKMLRRRCGAKS-UHFFFAOYSA-N,14,3.5,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
2723,Chloroxylenol,156.61,C8H9ClO,"InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3",CC1=CC(=CC(=C1Cl)C)O,OSDLLIBGSJNGJE-UHFFFAOYSA-N,16,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
2725,Chlorpheniramine,274.79,C16H19ClN2,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3",CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2,SOYKEARSMXGVTM-UHFFFAOYSA-N,16,3.4,2,1,NA,5,NA,3,1,NA,111,56,NA,279,NA,167,56,NA,5,12
2726,Chlorpromazine,318.9,C17H19ClN2S,"InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,ZPEIMTDSQAKGNT-UHFFFAOYSA-N,17,5.2,44,45,15,48,24,23,102,NA,1907,1950,650,2080,1040,997,4421,NA,7,301
2727,Chlorpropamide,276.74,C10H13ClN2O3S,"InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)",CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,RKWGIWYCVPQPMF-UHFFFAOYSA-N,16,2.3,2,NA,NA,1,NA,NA,2,NA,111,NA,NA,56,NA,NA,111,NA,3,5
2729,Tardan,315.9,C18H18ClNS,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3",CN(C)CCC=C1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,WSPOMRSOLSGNFJ-UHFFFAOYSA-N,13,5.2,NA,2,1,NA,NA,1,3,NA,NA,134,67,NA,NA,67,201,NA,4,7
2730,Chlorpyrifos,350.6,C9H11Cl3NO3PS,"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,SBPBAQFWLVIOKP-UHFFFAOYSA-N,15,5.3,12,2,2,26,1,41,7,NA,607,101,101,1316,51,2075,354,NA,7,91
2732,Chlorthalidone,338.8,C14H11ClN2O4S,"InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)",C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O,JIVPVXMEBJLZRO-UHFFFAOYSA-N,16,0.9,2,5,NA,1,NA,NA,NA,NA,110,276,NA,55,NA,NA,NA,NA,3,8
2733,Chlorzoxazone,169.56,C7H4ClNO2,"InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)",C1=CC2=C(C=C1Cl)NC(=O)O2,TZFWDZFKRBELIQ-UHFFFAOYSA-N,15,1.8,3,NA,1,2,NA,2,NA,NA,188,NA,63,125,NA,125,NA,NA,4,8
2741,Chromocarb,190.15,C10H6O4,"InChI=1S/C10H6O4/c11-7-5-9(10(12)13)14-8-4-2-1-3-6(7)8/h1-5H,(H,12,13)",C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O,RVMGXWBCQGAWBR-UHFFFAOYSA-N,11,1.6,1,NA,NA,2,NA,NA,1,NA,70,NA,NA,140,NA,NA,70,NA,3,4
2746,Tacedinaline,269.3,C15H15N3O2,"InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)",CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N,VAZAPHZUAVEOMC-UHFFFAOYSA-N,12,1.3,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
2747,Cibenzoline,262.3,C18H18N2,"InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)",C1CN=C(N1)C2CC2(C3=CC=CC=C3)C4=CC=CC=C4,IPOBOOXFSRWSHL-UHFFFAOYSA-N,13,2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
2749,Ciclopirox,207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3",CC1=CC(=O)N(C(=C1)C2CCCCC2)O,SCKYRAXSEDYPSA-UHFFFAOYSA-N,14,2,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,64,NA,NA,2,2
2750,Ciglitazone,333.4,C18H23NO3S,"InChI=1S/C18H23NO3S/c1-18(9-3-2-4-10-18)12-22-14-7-5-13(6-8-14)11-15-16(20)19-17(21)23-15/h5-8,15H,2-4,9-12H2,1H3,(H,19,20,21)",CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,YZFWTZACSRHJQD-UHFFFAOYSA-N,11,4.8,8,1,NA,1,NA,10,NA,NA,489,61,NA,61,NA,611,NA,NA,4,20
2754,Cilostazol,369.5,C20H27N5O2,"InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)",C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4,RRGUKTPIGVIEKM-UHFFFAOYSA-N,15,3.1,39,23,2,3,NA,16,NA,NA,2053,1211,105,158,NA,842,NA,NA,5,83
2756,Cimetidine,252.34,C10H16N6S,"InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)",CC1=C(N=CN1)CSCCNC(=NC)NC#N,AQIXAKUUQRKLND-UHFFFAOYSA-N,16,0.4,7,5,NA,6,NA,1,3,NA,306,219,NA,263,NA,44,131,NA,5,22
2758,Eucalyptol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3",CC1(C2CCC(O1)(CC2)C)C,WEEGYLXZBRQIMU-UHFFFAOYSA-N,15,2.5,20,6,NA,3,NA,9,NA,NA,1131,339,NA,170,NA,509,NA,NA,4,38
2763,Ciprofibrate,289.15,C13H14Cl2O3,"InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)",CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,KPSRODZRAIWAKH-UHFFFAOYSA-N,13,3.4,1,2,NA,NA,NA,NA,1,NA,63,126,NA,NA,NA,NA,63,NA,3,4
2764,Ciprofloxacin,331.34,C17H18FN3O3,"InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)",C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O,MYSWGUAQZAJSOK-UHFFFAOYSA-N,16,-1.1,3,3,NA,3,NA,5,4,NA,112,112,NA,112,NA,186,149,NA,5,18
2765,Cirazoline,216.28,C13H16N2O,"InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)",C1CC1C2=CC=CC=C2OCC3=NCCN3,YAORIDZYZDUZCM-UHFFFAOYSA-N,10,1.8,1,NA,NA,2,NA,2,NA,NA,68,NA,NA,136,NA,136,NA,NA,3,5
2769,Cisapride,465.9,C23H29ClFN3O4,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)",COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,DCSUBABJRXZOMT-UHFFFAOYSA-N,16,3.4,2,1,NA,22,3,NA,6,1,108,54,NA,1192,163,NA,325,54,6,35
2771,Citalopram,324.4,C20H21FN2O,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3",CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,WSEQXVZVJXJVFP-UHFFFAOYSA-N,15,3.2,105,108,7,64,NA,29,24,5,5002,5145,333,3049,NA,1381,1143,238,7,342
2776,N-(4-((3-Bromophenyl)amino)quinazolin-6-yl)but-2-ynamide,381.2,C18H13BrN4O,"InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)",CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br,BTYYWOYVBXILOJ-UHFFFAOYSA-N,10,4.3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
2777,N-[4-(Morpholin-4-yl)butyl]-1-benzofuran-2-carboxamide,302.37,C17H22N2O3,"InChI=1S/C17H22N2O3/c20-17(16-13-14-5-1-2-6-15(14)22-16)18-7-3-4-8-19-9-11-21-12-10-19/h1-2,5-6,13H,3-4,7-12H2,(H,18,20)",C1COCCN1CCCCNC(=O)C2=CC3=CC=CC=C3O2,KUJQEQAVMNFFAO-UHFFFAOYSA-N,9,2.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
2779,"1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione",213.23,C10H15NO4,"InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)",CC1C2C(C(=O)O2)(NC1=O)C(C(C)C)O,FWPWHHUJACGNMZ-UHFFFAOYSA-N,5,0.7,2,NA,NA,2,NA,1,1,NA,158,NA,NA,158,NA,79,79,NA,4,6
2780,Clebopride,373.9,C20H24ClN3O2,"InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)",COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N,BVPWJMCABCPUQY-UHFFFAOYSA-N,13,3.2,NA,NA,NA,2,1,NA,10,NA,NA,NA,NA,144,72,NA,720,NA,3,13
2782,Clemizole,325.8,C19H20ClN3,"InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2",C1CCN(C1)CC2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)Cl,CJXAEXPPLWQRFR-UHFFFAOYSA-N,10,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
2783,Clenbuterol,277.19,C12H18Cl2N2O,"InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3",CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O,STJMRWALKKWQGH-UHFFFAOYSA-N,14,2.2,3,1,NA,2,NA,14,NA,NA,172,57,NA,114,NA,800,NA,NA,4,20
2786,"N-{2-Chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)",CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl,KDLRVYVGXIQJDK-UHFFFAOYSA-N,14,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
2788,Clioquinol,305.5,C9H5ClINO,"InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H",C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1,QCDFBFJGMNKBDO-UHFFFAOYSA-N,15,3.5,145,16,9,25,NA,68,6,NA,8517,940,529,1469,NA,3994,352,NA,6,269
2789,Clobazam,300.74,C16H13ClN2O2,"InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3",CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,CXOXHMZGEKVPMT-UHFFFAOYSA-N,13,2.1,1,2,NA,1,NA,1,NA,NA,57,114,NA,57,NA,57,NA,NA,4,5
2790,Clobenpropit,308.8,C14H17ClN4S,"InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)",C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl,UCAIEVHKDLMIFL-UHFFFAOYSA-N,10,3,3,NA,NA,NA,NA,3,NA,NA,214,NA,NA,NA,NA,214,NA,NA,2,6
2794,Clofazimine,473.4,C27H22Cl2N4,"InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3",CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl,WDQPAMHFFCXSNU-UHFFFAOYSA-N,14,7.1,3,1,NA,1,NA,3,NA,NA,162,54,NA,54,NA,162,NA,NA,4,8
2796,Clofibrate,242.7,C12H15ClO3,"InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3",CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,KNHUKKLJHYUCFP-UHFFFAOYSA-N,16,3.3,7,1,NA,NA,NA,4,NA,NA,359,51,NA,NA,NA,205,NA,NA,3,12
2798,Clofilium,339,C21H37ClN,"InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1",CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl,WPSYTTKBGAZSCX-UHFFFAOYSA-N,10,7.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
2800,Clomifene,406,C26H28ClNO,"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3",CCN(CC)CCOC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)Cl)C3=CC=CC=C3,GKIRPKYJQBWNGO-UHFFFAOYSA-N,15,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,52,NA,NA,1,1
2801,Clomipramine,314.9,C19H23ClN2,"InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl,GDLIGKIOYRNHDA-UHFFFAOYSA-N,16,5.2,17,9,3,9,NA,5,9,1,849,449,150,449,NA,250,449,50,7,53
2802,Clonazepam,315.71,C15H10ClN3O3,"InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)",C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,DGBIGWXXNGSACT-UHFFFAOYSA-N,16,2.4,27,51,10,98,5,84,55,30,1322,2497,490,4799,245,4113,2693,1469,8,360
2803,Clonidine,230.09,C9H9Cl2N3,"InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)",C1CN=C(N1)NC2=C(C=CC=C2Cl)Cl,GJSURZIOUXUGAL-UHFFFAOYSA-N,16,1.6,44,22,2,64,1,18,32,NA,1819,909,83,2645,41,744,1323,NA,7,183
2809,Clorazepate,314.72,C16H11ClN2O3,"InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)",C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O,XDDJGVMJFWAHJX-UHFFFAOYSA-N,13,3.3,NA,1,1,1,NA,NA,NA,NA,NA,85,66,66,NA,NA,NA,NA,3,3
2811,Clotiazepam,318.8,C16H15ClN2OS,"InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3",CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C,CHBRHODLKOZEPZ-UHFFFAOYSA-N,13,3.5,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
2812,Clotrimazole,344.8,C22H17ClN2,"InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H",C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,VNFPBHJOKIVQEB-UHFFFAOYSA-N,15,5,1,NA,NA,3,NA,3,NA,NA,52,NA,NA,157,NA,157,NA,NA,3,7
2854,Compactin,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3",CCC(C)C(=O)OC1CCC=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O,AJLFOPYRIVGYMJ-UHFFFAOYSA-N,8,3.9,4,NA,1,1,NA,2,NA,NA,263,NA,66,66,NA,132,NA,NA,4,8
2866,Methyl 17-hydroxy-20xi-yohimban-16-carboxylate,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3",COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O,BLGXFZZNTVWLAY-UHFFFAOYSA-N,7,2.9,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,225,NA,NA,NA,NA,1,3
2879,p-Cresol,108.14,C7H8O,"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3",CC1=CC=C(C=C1)O,IWDCLRJOBJJRNH-UHFFFAOYSA-N,17,1.9,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,122,NA,61,NA,NA,2,3
2882,Cromolyn,468.4,C23H16O11,"InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)",C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C(O2)C(=O)O,IMZMKUWMOSJXDT-UHFFFAOYSA-N,14,1.9,8,NA,NA,NA,NA,4,NA,NA,431,NA,NA,NA,NA,216,NA,NA,2,12
2884,Ctopa,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)",CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O,PZWWYAHWHHNCHO-UHFFFAOYSA-N,7,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
2890,"2,3-Dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone",247.29,C14H17NO3,"InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2",C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3,LJUNPHMOGNFFOS-UHFFFAOYSA-N,7,1.1,1,NA,NA,2,NA,2,NA,NA,78,NA,NA,155,NA,155,NA,NA,3,5
2892,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-UHFFFAOYSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
2893,Cyclandelate,276.4,C17H24O3,"InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3",CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O,WZHCOOQXZCIUNC-UHFFFAOYSA-N,15,4.2,6,9,NA,NA,NA,NA,NA,NA,413,620,NA,NA,NA,NA,NA,NA,2,15
2895,Cyclobenzaprine,275.4,C20H21N,"InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3",CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31,JURKNVYFZMSNLP-UHFFFAOYSA-N,14,5.2,NA,2,NA,2,NA,NA,1,NA,NA,133,NA,133,NA,NA,66,NA,3,5
2896,Cyclocreatine,143.14,C5H9N3O2,"InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)",C1CN(C(=N1)N)CC(=O)O,AMHZIUVRYRVYBA-UHFFFAOYSA-N,10,-1.6,1,NA,1,2,NA,5,1,NA,73,NA,73,147,NA,367,73,NA,5,10
2900,"4-[2-(3,5-Dimethyl-2-oxocyclohexyl)-2-hydroxyethyl]piperidine-2,6-dione",281.35,C15H23NO4,"InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)",CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C,YPHMISFOHDHNIV-UHFFFAOYSA-N,8,0.5,3,1,NA,1,NA,4,NA,NA,197,66,NA,66,NA,262,NA,NA,4,9
2901,Cycloleucine,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)",C1CCC(C1)(C(=O)O)N,NILQLFBWTXNUOE-UHFFFAOYSA-N,13,-2.6,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
2904,Cyclopenthiazide,379.9,C13H18ClN3O4S2,"InChI=1S/C13H18ClN3O4S2/c14-9-6-10-12(7-11(9)22(15,18)19)23(20,21)17-13(16-10)5-8-3-1-2-4-8/h6-8,13,16-17H,1-5H2,(H2,15,18,19)",C1CCC(C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl,BKYKPTRYDKTTJY-UHFFFAOYSA-N,12,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
2905,Cyclopentolate,291.4,C17H25NO3,"InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3",CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O,SKYSRIRYMSLOIN-UHFFFAOYSA-N,13,2.7,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
2906,Cyclopentylamine,85.15,C5H11N,"InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2",C1CCC(C1)N,NISGSNTVMOOSJQ-UHFFFAOYSA-N,10,0.6,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
2907,Cyclophosphamide,261.079,C7H15Cl2N2O2P,"InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12)",C1CNP(=O)(OC1)N(CCCl)CCCl,CMSMOCZEIVJLDB-UHFFFAOYSA-N,16,0.6,19,39,1,7,4,35,14,NA,593,1217,31,218,125,1092,437,NA,7,119
2909,Cyclosporine,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-UHFFFAOYSA-N,13,7.5,76,15,24,76,2,149,22,NA,2895,571,914,2895,76,5675,838,NA,7,364
2910,Cyclothiazide,389.9,C14H16ClN3O4S2,"InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)",C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl,BOCUKUHCLICSIY-UHFFFAOYSA-N,14,2,9,2,1,3,NA,16,NA,NA,597,133,66,199,NA,1062,NA,NA,5,31
2911,Cycrimine,287.4,C19H29NO,"InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O,SWRUZBWLEWHWRI-UHFFFAOYSA-N,12,3.9,NA,NA,NA,1,NA,NA,3,NA,NA,NA,NA,88,NA,NA,260,NA,2,4
2912,Cypermethrin,416.3,C22H19Cl2NO3,"InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3",CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,KAATUXNTWXVJKI-UHFFFAOYSA-N,17,6,3,NA,NA,6,NA,19,6,NA,164,NA,NA,328,NA,1038,328,NA,4,34
2913,Cyproheptadine,287.4,C21H21N,"InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3",CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1,JJCFRYNCJDLXIK-UHFFFAOYSA-N,15,4.7,6,2,4,6,1,2,6,NA,320,107,213,320,53,107,320,NA,7,27
2915,Cystamine,152.3,C4H12N2S2,InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2,C(CSSCCN)N,APQPRKLAWCIJEK-UHFFFAOYSA-N,11,-1,12,2,33,16,NA,39,3,1,716,119,1969,955,NA,2327,179,60,7,106
2916,Phosphocysteamine,157.13,C2H8NO3PS,"InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)",C(CSP(=O)(O)O)N,RZPNFYXFSHGGBE-UHFFFAOYSA-N,5,-4.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
2932,Tyrosylarginine,337.37,C15H23N5O4,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)",C1=CC(=CC=C1CC(C(=O)NC(CCCN=C(N)N)C(=O)O)N)O,JXNRXNCCROJZFB-UHFFFAOYSA-N,3,-4.3,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
2941,Tricyclo-decan-9-yl-xanthogenate (racemate),228.4,C11H16OS2,"InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)",C1CC2C(C1)C3CC2CC3OC(=S)S,PWLXJBSAUKKGCM-UHFFFAOYSA-N,7,4.1,8,2,NA,1,NA,8,NA,NA,528,132,NA,66,NA,528,NA,NA,4,19
2942,Dacarbazine,182.18,C6H10N6O,"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)",CN(C)N=NC1=C(NC=N1)C(=O)N,FDKXTQMXEQVLRF-UHFFFAOYSA-N,14,-0.6,NA,1,NA,1,NA,NA,NA,NA,NA,49,NA,49,NA,NA,NA,NA,2,2
2943,Chlorthal-dimethyl,332,C10H6Cl4O4,InChI=1S/C10H6Cl4O4/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl,NPOJQCVWMSKXDN-UHFFFAOYSA-N,15,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
2950,Danthron,240.21,C14H8O4,"InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,QBPFLULOKWLNNW-UHFFFAOYSA-N,15,3.2,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
2952,"1-({[5-(4-Nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione",314.25,C14H10N4O5,"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)",C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-],OZOMQRBLCMDCEG-UHFFFAOYSA-N,12,1.7,42,6,2,20,1,49,10,2,2226,318,106,1060,62,2597,530,106,8,132
2954,"4',6-Diamidino-2-phenylindole",277.32,C16H15N5,"InChI=1S/C16H15N5/c17-15(18)10-3-1-9(2-4-10)13-7-11-5-6-12(16(19)20)8-14(11)21-13/h1-8,21H,(H3,17,18)(H3,19,20)",C1=CC(=CC=C1C2=CC3=C(N2)C=C(C=C3)C(=N)N)C(=N)N,FWBHETKCLVMNFS-UHFFFAOYSA-N,9,1.6,40,3,6,24,NA,63,1,1,1904,143,286,1142,NA,2999,48,48,7,138
2955,Dapsone,248.3,C12H12N2O2S,"InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2",C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,MQJKPEGWNLWLTK-UHFFFAOYSA-N,16,1,13,3,NA,5,NA,4,NA,NA,607,140,NA,233,NA,187,NA,NA,4,25
2958,Cerubidin,527.5,C27H29NO10,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3",CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O,STQGQHZAVUOBTE-UHFFFAOYSA-N,8,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
2963,"9-(2,2-Dicyanovinyl)julolidine",249.31,C16H15N3,"InChI=1S/C16H15N3/c17-10-13(11-18)7-12-8-14-3-1-5-19-6-2-4-15(9-12)16(14)19/h7-9H,1-6H2",C1CC2=CC(=CC3=C2N(C1)CCC3)C=C(C#N)C#N,LROAUBRDKLVBCP-UHFFFAOYSA-N,6,2.9,1,NA,NA,1,NA,2,NA,NA,90,NA,NA,90,NA,179,NA,NA,3,4
2966,Debrisoquine,175.23,C10H13N3,"InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)",C1CN(CC2=CC=CC=C21)C(=N)N,JWPGJSVJDAJRLW-UHFFFAOYSA-N,11,0.8,11,4,NA,56,1,5,16,5,657,239,NA,3343,60,299,955,299,7,98
2968,Decamethonium,258.49,C16H38N2,"InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2",C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,MTCUAOILFDZKCO-UHFFFAOYSA-N,14,3.9,2,NA,NA,NA,NA,2,1,NA,137,NA,NA,NA,NA,137,69,NA,3,5
2969,Decanoic acid,172.26,C10H20O2,"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)",CCCCCCCCCC(=O)O,GHVNFZFCNZKVNT-UHFFFAOYSA-N,17,4.1,5,1,NA,1,NA,4,3,NA,311,62,NA,65,NA,249,195,NA,5,14
2972,Deferiprone,139.15,C7H9NO2,"InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3",CC1=C(C(=O)C=CN1C)O,TZXKOCQBRNJULO-UHFFFAOYSA-N,15,0.5,34,2,1,33,1,56,6,1,1864,110,55,1809,55,3070,329,55,8,134
2973,Deferoxamine,560.7,C25H48N6O8,"InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)",CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O,UBQYURCVBFRUQT-UHFFFAOYSA-N,14,-2.1,109,24,11,89,1,140,20,1,4839,1065,488,3951,44,6215,888,44,8,395
2977,delta6-THC,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3",CCCCCC1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C)O,HCAWPGARWVBULJ-UHFFFAOYSA-N,7,5.7,1,NA,1,1,NA,NA,NA,NA,74,NA,74,74,NA,NA,NA,NA,3,3
2978,delta9-Tetrahydrocannabinol,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3",CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O,CYQFCXCEBYINGO-UHFFFAOYSA-N,8,7,11,4,5,13,1,30,1,NA,616,224,280,728,56,1681,56,NA,7,65
2984,Denbufylline,320.39,C16H24N4O3,"InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3",CCCCN1C2=C(C(=O)N(C1=O)CCCC)N(C=N2)CC(=O)C,HJPRDDKCXVCFOH-UHFFFAOYSA-N,12,1.9,3,4,NA,NA,NA,NA,NA,NA,234,311,NA,NA,NA,NA,NA,NA,2,7
2990,Dephostatin,168.15,C7H8N2O3,"InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,10-11H,1H3",CN(C1=C(C=CC(=C1)O)O)N=O,HCJOLYFWJWJPTJ-UHFFFAOYSA-N,9,1,2,NA,NA,1,NA,NA,NA,NA,162,NA,NA,81,NA,NA,NA,NA,2,3
2993,Dequalinium,456.7,C30H40N4,"InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2",CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C,PCSWXVJAIHCTMO-UHFFFAOYSA-P,13,7.3,1,NA,NA,5,NA,7,NA,NA,70,NA,NA,348,NA,487,NA,NA,3,13
2995,Desipramine,266.4,C18H22N2,"InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3",CNCCCN1C2=CC=CC=C2CCC3=CC=CC=C31,HCYAFALTSJYZDH-UHFFFAOYSA-N,16,4.9,21,12,4,62,1,28,32,NA,1016,580,193,2998,48,1354,1548,NA,7,160
2997,Nordazepam,270.71,C15H11ClN2O,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3,AKPLHCDWDRPJGD-UHFFFAOYSA-N,15,2.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,1,1
2998,Nonivamide,293.4,C17H27NO3,"InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20)",CCCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,RGOVYLWUIBMPGK-UHFFFAOYSA-N,15,4.2,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
3007,Amphetamine,135.21,C9H13N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",CC(CC1=CC=CC=C1)N,KWTSXDURSIMDCE-UHFFFAOYSA-N,15,1.8,65,31,44,609,8,243,175,5,2626,1252,1778,24604,323,9817,7070,202,8,1180
3008,Racemethorphan,271.4,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3",CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC,MKXZASYAUGDDCJ-UHFFFAOYSA-N,10,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
3009,Eflornithine,182.17,C6H12F2N2O2,"InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)",C(CC(C(F)F)(C(=O)O)N)CN,VLCYCQAOQCDTCN-UHFFFAOYSA-N,15,-2.9,4,NA,NA,2,NA,2,NA,NA,207,NA,NA,104,NA,104,NA,NA,3,8
3016,Diazepam,284.74,C16H13ClN2O,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,AAOVKJBEBIDNHE-UHFFFAOYSA-N,16,3,83,68,12,37,3,110,27,2,3294,2699,476,1468,119,4366,1072,79,8,342
3017,Diazinon,304.35,C12H21N2O3PS,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,FHIVAFMUCKRCQO-UHFFFAOYSA-N,16,3.8,NA,NA,NA,9,NA,3,1,NA,NA,NA,NA,514,NA,171,57,NA,3,13
3019,Diazoxide,230.67,C8H7ClN2O2S,"InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)",CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,GDLBFKVLRPITMI-UHFFFAOYSA-N,15,1.2,11,4,1,12,2,20,1,NA,551,200,50,601,100,1002,50,NA,7,51
3023,Dibenzothiophene,184.26,C12H8S,InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H,C1=CC=C2C(=C1)C3=CC=CC=C3S2,IYYZUPMFVPLQIF-UHFFFAOYSA-N,14,4.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
3025,Dibucaine,343.5,C20H29N3O2,"InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)",CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,PUFQVTATUTYEAL-UHFFFAOYSA-N,15,4.4,2,NA,NA,3,NA,1,2,NA,125,NA,NA,188,NA,63,125,NA,4,8
3026,Dibutyl phthalate,278.34,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3",CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,DOIRQSBPFJWKBE-UHFFFAOYSA-N,16,4.7,1,NA,1,2,NA,1,NA,NA,56,NA,56,113,NA,56,NA,NA,4,5
3031,"2,6-Dichlorobenzonitrile",172.01,C7H3Cl2N,InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,C1=CC(=C(C(=C1)Cl)C#N)Cl,YOYAIZYFCNQIRF-UHFFFAOYSA-N,14,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
3033,Diclofenac,296.1,C14H11Cl2NO2,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl,DCOPUUMXTXDBNB-UHFFFAOYSA-N,16,4.4,24,4,1,11,NA,19,NA,1,1045,174,44,479,NA,827,NA,51,6,60
3035,"p,p'-DDE",318,C14H8Cl4,InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H,C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,UCNVFOCBFJOQAL-UHFFFAOYSA-N,15,7,4,3,NA,5,NA,2,NA,NA,222,167,NA,278,NA,111,NA,NA,4,14
3036,Clofenotane,354.5,C14H9Cl5,"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H",C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,YVGGHNCTFXOJCH-UHFFFAOYSA-N,17,6.9,16,9,NA,23,NA,21,2,NA,747,420,NA,1074,NA,981,93,NA,5,71
3039,Dichlorvos,220.97,C4H7Cl2O4P,"InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3",COP(=O)(OC)OC=C(Cl)Cl,OEBRKCOSUFCWJD-UHFFFAOYSA-N,17,1.4,18,1,NA,6,NA,15,NA,NA,1036,58,NA,345,NA,863,NA,NA,4,40
3042,Dicyclomine,309.5,C19H35NO2,"InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3",CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2,CURUTKGFNZGFSE-UHFFFAOYSA-N,16,5.5,6,1,NA,1,NA,2,1,1,408,68,NA,68,NA,136,68,68,6,12
3045,Didox,169.13,C7H7NO4,"InChI=1S/C7H7NO4/c9-5-2-1-4(3-6(5)10)7(11)8-12/h1-3,9-10,12H,(H,8,11)",C1=CC(=C(C=C1C(=O)NO)O)O,QJMCKEPOKRERLN-UHFFFAOYSA-N,9,0.4,NA,1,NA,1,NA,1,NA,NA,NA,74,NA,74,NA,74,NA,NA,3,3
3048,Endrin,380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2",C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-UHFFFAOYSA-N,14,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
3051,Diethyl pyrocarbonate,162.14,C6H10O5,"InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3",CCOC(=O)OC(=O)OCC,FFYPMLJYZAEMQB-UHFFFAOYSA-N,13,1.4,1,NA,1,1,NA,4,NA,NA,67,NA,67,67,NA,266,NA,NA,4,7
3052,Diethylcarbamazine,199.29,C10H21N3O,"InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3",CCN(CC)C(=O)N1CCN(CC1)C,RCKMWOKWVGPNJF-UHFFFAOYSA-N,13,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,NA,NA,NA,NA,1,1
3053,Pentetic acid,393.35,C14H23N3O10,"InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)",C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,QPCDCPDFJACHGM-UHFFFAOYSA-N,14,-8.5,24,6,1,7,1,10,4,1,1090,272,45,318,45,454,182,45,8,54
3055,Diphenidol,309.4,C21H27NO,"InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2",C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O,OGAKLTJNUQRZJU-UHFFFAOYSA-N,13,4.2,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
3059,Diflunisal,250.2,C13H8F2O3,"InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)",C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,HUPFGZXOMWLGNK-UHFFFAOYSA-N,14,4.4,9,2,NA,1,NA,5,NA,NA,546,121,NA,61,NA,303,NA,NA,4,17
3070,"3-[2-[1-(5,6-Dimethylhept-3-en-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3",CC1CCC(CC1=CC=C2CCCC3(C2CCC3C(C)C=CC(C)C(C)C)C)O,ILYCWAKSDCYMBB-UHFFFAOYSA-N,11,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
3071,"3,3'-Diindolylmethane",246.31,C17H14N2,"InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2",C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43,VFTRKSBEFQDZKX-UHFFFAOYSA-N,12,4.3,NA,NA,NA,3,NA,3,1,NA,NA,NA,NA,182,NA,182,61,NA,3,7
3074,Dilazep,604.7,C31H44N2O10,"InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3",COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC,QVZCXCJXTMIDME-UHFFFAOYSA-N,11,4.1,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
3077,Dimaprit,161.27,C6H15N3S,"InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)",CN(C)CCCSC(=N)N,OLHQOJYVQUNWPL-UHFFFAOYSA-N,10,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
3080,Dimercaprol,124.23,C3H8OS2,"InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2",C(C(CS)S)O,WQABCVAJNWAXTE-UHFFFAOYSA-N,14,0.2,5,NA,1,1,NA,2,NA,NA,302,NA,60,60,NA,121,NA,NA,4,9
3081,Dimethadione,129.11,C5H7NO3,"InChI=1S/C5H7NO3/c1-5(2)3(7)6-4(8)9-5/h1-2H3,(H,6,7,8)",CC1(C(=O)NC(=O)O1)C,JYJFNDQBESEHJQ-UHFFFAOYSA-N,13,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
3082,Dimethoate,229.3,C5H12NO3PS2,"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)",CNC(=O)CSP(=S)(OC)OC,MCWXGJITAZMZEV-UHFFFAOYSA-N,16,0.8,NA,1,NA,2,NA,3,1,NA,NA,59,NA,119,NA,178,59,NA,4,7
3089,Dimetotiazine,391.6,C19H25N3O2S2,"InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3",CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C,VWNWVCJGUMZDIU-UHFFFAOYSA-N,11,3.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
3100,Diphenhydramine,255.35,C17H21NO,"InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3",CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,16,3.3,7,10,1,19,3,4,23,NA,350,500,50,950,150,200,1150,NA,7,67
3101,Diphenyleneiodonium,279.1,C12H8I,InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1,C1=CC=C2C(=C1)C3=CC=CC=C3[I+]2,QFXKXRXFBRLLPQ-UHFFFAOYSA-N,10,4.1,5,1,1,14,NA,25,3,NA,277,55,55,777,NA,1387,166,NA,6,49
3102,Benzophenone,182.22,C13H10O,InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2,RWCCWEUUXYIKHB-UHFFFAOYSA-N,15,3.4,6,2,NA,1,NA,4,NA,NA,361,120,NA,60,NA,240,NA,NA,4,13
3103,Diphenylpyraline,281.4,C19H23NO,"InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3",CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3,OWQUZNMMYNAXSL-UHFFFAOYSA-N,14,3.9,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,89,NA,NA,177,NA,2,3
3105,Dipivefrin,351.4,C19H29NO5,"InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3",CC(C)(C)C(=O)OC1=C(C=C(C=C1)C(CNC)O)OC(=O)C(C)(C)C,OCUJLLGVOUDECM-UHFFFAOYSA-N,12,2.9,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,1,2
3108,Dipyridamole,504.6,C24H40N8O4,"InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2",C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO,IZEKFCXSFNUWAM-UHFFFAOYSA-N,15,0.7,7,10,1,6,NA,13,NA,1,307,439,44,263,NA,571,NA,44,6,38
3109,Dipyrithione,252.3,C10H8N2O2S2,InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H,C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-],ZHDBTKPXEJDTTQ-UHFFFAOYSA-N,13,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3111,Metamizole,311.36,C13H17N3O4S,"InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)CS(=O)(=O)O,LVWZTYCIRDMTEY-UHFFFAOYSA-N,9,0,1,3,NA,NA,NA,3,4,NA,56,172,NA,NA,NA,172,226,NA,4,11
3114,Disopyramide,339.5,C21H29N3O,"InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)",CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C,UVTNFZQICZKOEM-UHFFFAOYSA-N,15,3.2,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,NA,1,1
3115,Stallimycin,481.5,C22H27N9O4,"InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-15-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)",CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O,UPBAOYRENQEPJO-UHFFFAOYSA-N,12,-1.8,1,NA,1,NA,NA,1,NA,NA,67,NA,67,NA,NA,67,NA,NA,3,3
3116,Distigmine,416.5,C22H32N4O4,"InChI=1S/C22H32N4O4/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20/h9-14,17-18H,5-8,15-16H2,1-4H3/q+2",C[N+]1=CC=CC(=C1)OC(=O)N(C)CCCCCCN(C)C(=O)OC2=C[N+](=CC=C2)C,AHZBEVXBKNYXPU-UHFFFAOYSA-N,7,2.7,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,146,NA,1,2
3117,Disulfiram,296.5,C10H20N2S4,"InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3",CCN(CC)C(=S)SSC(=S)N(CC)CC,AUZONCFQVSMFAP-UHFFFAOYSA-N,17,3.9,4,NA,2,5,NA,7,8,NA,199,NA,100,249,NA,349,399,NA,5,26
3119,Ditercalinium,718.9,C46H50N6O2,"InChI=1S/C46H48N6O2/c1-53-35-5-9-41-37(27-35)45-39-29-51(21-15-33(39)3-7-43(45)47-41)25-23-49-17-11-31(12-18-49)32-13-19-50(20-14-32)24-26-52-22-16-34-4-8-44-46(40(34)30-52)38-28-36(54-2)6-10-42(38)48-44/h3-10,15-16,21-22,27-32H,11-14,17-20,23-26H2,1-2H3/p+2",COC1=CC2=C(C=C1)NC3=C2C4=C(C=C3)C=C[N+](=C4)CCN5CCC(CC5)C6CCN(CC6)CC[N+]7=CC8=C(C=CC9=C8C1=C(N9)C=CC(=C1)OC)C=C7,NHUWXMNVGMRODJ-UHFFFAOYSA-P,6,8.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
3121,Valproic acid,144.21,C8H16O2,"InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)",CCCC(CCC)C(=O)O,NIJJYAXOARWZEE-UHFFFAOYSA-N,16,2.8,129,139,34,82,11,209,62,4,5035,5426,1327,3201,429,8158,2420,156,8,670
3122,2-Amino-7-phosphonoheptanoic acid,225.18,C7H16NO5P,"InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)",C(CCC(C(=O)O)N)CCP(=O)(O)O,MYDMWESTDPJANS-UHFFFAOYSA-N,10,-3.6,NA,NA,1,NA,NA,7,NA,NA,NA,NA,66,NA,NA,461,NA,NA,2,8
3125,Racemetirosine,195.21,C10H13NO3,"InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)",CC(CC1=CC=C(C=C1)O)(C(=O)O)N,NHTGHBARYWONDQ-UHFFFAOYSA-N,12,-1.6,NA,NA,4,47,2,13,24,NA,NA,NA,228,2680,114,741,1368,NA,5,90
3126,"2-Aminooctadecane-1,3-diol",301.5,C18H39NO2,"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3",CCCCCCCCCCCCCCCC(C(CO)N)O,OTKJDMGTUTTYMP-UHFFFAOYSA-N,11,5.8,7,NA,1,1,NA,5,NA,NA,479,NA,68,68,NA,342,NA,NA,4,14
3127,p-CHLOROAMPHETAMINE,169.65,C9H12ClN,"InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",CC(CC1=CC=C(C=C1)Cl)N,WWPITPSIWMXDPE-UHFFFAOYSA-N,10,2.4,4,2,NA,3,NA,10,1,NA,250,125,NA,187,NA,625,62,NA,5,20
3129,1-Phenyl-2-decanoylamino-3-morpholino-1-propanol,390.6,C23H38N2O3,"InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)",CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O,UYNCFCUHRNOSCN-UHFFFAOYSA-N,7,4.2,4,1,NA,2,NA,4,1,1,261,74,NA,131,NA,297,74,74,6,13
3130,N-[1-Hydroxy-3-(morpholin-4-yl)-1-phenylpropan-2-yl]hexadecanamide,474.7,C29H50N2O3,"InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)",CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O,OFBANDBMHLEMFA-UHFFFAOYSA-N,6,7.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
3132,Thiorphan,253.32,C12H15NO3S,"InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)",C1=CC=C(C=C1)CC(CS)C(=O)NCC(=O)O,LJJKNPQAGWVLDQ-UHFFFAOYSA-N,10,1.3,26,NA,NA,NA,NA,4,NA,NA,1650,NA,NA,NA,NA,254,NA,NA,2,30
3134,6-Dimethylaminopurine,163.18,C7H9N5,"InChI=1S/C7H9N5/c1-12(2)7-5-6(9-3-8-5)10-4-11-7/h3-4H,1-2H3,(H,8,9,10,11)",CN(C)C1=NC=NC2=C1NC=N2,BVIAOQMSVZHOJM-UHFFFAOYSA-N,11,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
3135,3-[[4-(Dimethylamino)phenyl]methylidene]-1H-indol-2-one,264.32,C17H16N2O,"InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)",CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O,UAKWLVYMKBWHMX-UHFFFAOYSA-N,5,3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,3,3
3136,"2,3-Dimethoxy-1,4-naphthoquinone",218.2,C12H10O4,"InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3",COC1=C(C(=O)C2=CC=CC=C2C1=O)OC,ZEGDFCCYTFPECB-UHFFFAOYSA-N,9,1.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
3147,"2-[(1E,3E)-5-[(Z)-3-Ethylbenzoxazole-2-ylidene]-1,3-pentadienyl]-3-ethylbenzoxazole-3-ium",359.4,C23H23N2O2,"InChI=1S/C23H23N2O2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1",CCN1C2=CC=CC=C2OC1=CC=CC=CC3=[N+](C4=CC=CC=C4O3)CC,VAGJCLDZLVQVPR-UHFFFAOYSA-N,6,5.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3148,Anzemet,324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2",C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54,UKTAZPQNNNJVKR-UHFFFAOYSA-N,13,3.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
3151,Domperidone,425.9,C22H24ClN5O2,"InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)",C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O,FGXWKSZFVQUSTL-UHFFFAOYSA-N,15,3.9,7,5,NA,112,8,7,47,NA,373,266,NA,5961,426,373,2502,NA,6,186
3152,Donepezil,379.5,C24H29NO3,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3",COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,ADEBPBSSDYVVLD-UHFFFAOYSA-N,15,4.3,2356,934,9,143,15,322,61,129,113184,44870,432,6870,721,15469,2930,6197,8,3969
3153,"6,7-Dihydroxy-2-aminotetralin",179.22,C10H13NO2,"InChI=1S/C10H13NO2/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h4-5,8,12-13H,1-3,11H2",C1CC2=CC(=C(C=C2CC1N)O)O,ASXGAOFCKGHGMF-UHFFFAOYSA-N,9,1.4,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,76,NA,NA,151,NA,2,3
3155,"(E,Z)-3-(Dibenzo[b,e]thiepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine",295.4,C19H21NS,"InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3",CN(C)CCC=C1C2=CC=CC=C2CSC3=CC=CC=C31,PHTUQLWOUWZIMZ-UHFFFAOYSA-N,10,4.5,NA,2,NA,NA,NA,NA,1,NA,NA,130,NA,NA,NA,NA,65,NA,2,3
3157,Doxazosin,451.5,C23H25N5O5,"InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)",COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC,RUZYUOTYCVRMRZ-UHFFFAOYSA-N,15,2.5,1,5,NA,3,NA,4,NA,NA,54,269,NA,161,NA,215,NA,NA,4,13
3158,Doxepin,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3",CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31,ODQWQRRAPPTVAG-UHFFFAOYSA-N,16,4.3,1,12,NA,9,NA,2,2,NA,57,687,NA,515,NA,115,115,NA,5,26
3168,Droperidol,379.4,C22H22FN3O2,"InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)",C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F,RMEDXOLNCUSCGS-UHFFFAOYSA-N,17,3.5,5,5,1,3,1,1,4,NA,264,264,53,159,53,53,212,NA,7,20
3172,"Benzenemethanamine, 2-bromo-N-(2-chloroethyl)-N-ethyl-",276.6,C11H15BrClN,"InChI=1S/C11H15BrClN/c1-2-14(8-7-13)9-10-5-3-4-6-11(10)12/h3-6H,2,7-9H2,1H3",CCN(CCCl)CC1=CC=CC=C1Br,SDJLVPMBBFRBLL-UHFFFAOYSA-N,8,3.4,15,2,NA,37,1,28,17,NA,958,134,NA,2362,67,1788,1085,NA,6,100
3177,5-Bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene,411.3,C17H12BrFO2S2,"InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3",CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F,AJFTZWGGHJXZOB-UHFFFAOYSA-N,9,5.3,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
3189,Ethyl 3-(3-methyl-1-(3-methylbutylcarbamoyl)butylcarbamoyl)-2-oxiranecarboxylate,342.4,C17H30N2O5,"InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)",CCOC(=O)C1C(O1)C(=O)NC(CC(C)C)C(=O)NCCC(C)C,SRVFFFJZQVENJC-UHFFFAOYSA-N,7,2.3,1,NA,NA,NA,NA,4,NA,NA,78,NA,NA,NA,NA,313,NA,NA,2,5
3191,Ebastine,469.7,C32H39NO2,"InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3",CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)OC(C3=CC=CC=C3)C4=CC=CC=C4,MJJALKDDGIKVBE-UHFFFAOYSA-N,13,7.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,131,NA,NA,1,2
3194,Ebselen,274.19,C13H9NOSe,InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H,C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3[Se]2,DYEFUKCXAQOFHX-UHFFFAOYSA-N,14,NULL,19,2,NA,7,NA,17,NA,NA,1093,115,NA,403,NA,978,NA,NA,4,45
3195,Eburnamenin-14(15H)-one,294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3",CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,WYJAPUKIYAZSEM-UHFFFAOYSA-N,7,3,1,1,NA,NA,NA,1,NA,NA,85,85,NA,NA,NA,85,NA,NA,3,3
3197,Echinomycin,1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)",CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-UHFFFAOYSA-N,14,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,135,NA,NA,1,2
3202,Edrophonium,166.24,C10H16NO,"InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1",CC[N+](C)(C)C1=CC(=CC=C1)O,VWLHWLSRQJQWRG-UHFFFAOYSA-O,13,1.8,17,6,NA,2,NA,2,3,NA,977,345,NA,115,NA,115,172,NA,5,30
3210,"Eicosa-11,14,17-trienoic acid",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)",CCC=CCC=CCC=CCCCCCCCCCC(=O)O,AHANXAKGNAKFSK-UHFFFAOYSA-N,4,6.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
3213,Ellipticine,246.31,C17H14N2,"InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3",CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C,CTSPAMFJBXKSOY-UHFFFAOYSA-N,12,4.8,1,NA,NA,NA,NA,2,NA,NA,61,NA,NA,NA,NA,123,NA,NA,2,3
3218,Embelin,294.4,C17H26O4,"InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3",CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O,IRSFLDGTOHBADP-UHFFFAOYSA-N,11,5.4,6,2,1,1,NA,8,NA,NA,394,131,66,66,NA,525,NA,NA,5,18
3220,Emodin,270.24,C15H10O5,"InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,RHMXXJGYXNZAPX-UHFFFAOYSA-N,14,2.7,20,1,1,5,NA,12,NA,NA,1086,54,54,272,NA,652,NA,NA,5,39
3224,Endosulfan,406.9,C9H6Cl6O3S,"InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2",C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,RDYMFSUJUZBWLH-UHFFFAOYSA-N,16,3.8,1,NA,NA,10,NA,8,1,NA,57,NA,NA,566,NA,453,57,NA,4,20
3225,Endothall,186.16,C8H10O5,"InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)",C1CC2C(C(C1O2)C(=O)O)C(=O)O,GXEKYRXVRROBEV-UHFFFAOYSA-N,16,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
3226,Enflurane,184.49,C3H2ClF5O,"InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H",C(C(OC(F)F)(F)F)(F)Cl,JPGQOUSTVILISH-UHFFFAOYSA-N,14,2.1,1,NA,NA,1,NA,3,NA,NA,52,NA,NA,52,NA,156,NA,NA,3,5
3229,Enoxacin,320.32,C15H17FN4O3,"InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)",CCN1C=C(C(=O)C2=CC(=C(N=C21)N3CCNCC3)F)C(=O)O,IDYZIJYBMGIQMJ-UHFFFAOYSA-N,14,-0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,119,NA,NA,1,2
3230,Glycyrrhetinic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)",CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,MPDGHEJMBKOTSU-UHFFFAOYSA-N,10,6.4,9,6,1,3,NA,10,1,NA,503,335,56,168,NA,558,56,NA,6,30
3239,24-Epibrassinolide,480.7,C28H48O6,"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3",CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O,IXVMHGVQKLDRKH-UHFFFAOYSA-N,9,4.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,72,NA,72,72,NA,3,3
3240,Cholestanol,388.7,C27H48O,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,QYIXCDOBOSTCEI-UHFFFAOYSA-N,6,9.4,3,25,NA,NA,NA,9,7,NA,181,1511,NA,NA,NA,544,423,NA,4,44
3259,Erythrosin B,835.9,C20H8I4O5,"InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H",C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)I)O)I)I)O)I,OALHHIHQOFIMEF-UHFFFAOYSA-N,14,6,5,1,NA,1,NA,1,1,NA,317,78,NA,63,NA,78,63,NA,5,9
3261,Estazolam,294.74,C16H11ClN4,"InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2",C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,CDCHDCWJMGXXRH-UHFFFAOYSA-N,14,1.7,3,1,1,3,NA,1,NA,NA,205,68,68,205,NA,68,NA,NA,5,9
3275,Etafenone,325.4,C21H27NO2,"InChI=1S/C21H27NO2/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3",CCN(CC)CCOC1=CC=CC=C1C(=O)CCC2=CC=CC=C2,OEGDFSLNGABBKJ-UHFFFAOYSA-N,10,4.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
3277,Etazolate,289.33,C14H19N5O2,"InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)",CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC,OPQRBXUBWHDHPQ-UHFFFAOYSA-N,9,2.1,4,NA,NA,1,NA,2,NA,NA,313,NA,NA,78,NA,157,NA,NA,3,7
3278,Ethacrynic acid,303.13,C13H12Cl2O4,"InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)",CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,AVOLMBLBETYQHX-UHFFFAOYSA-N,16,3.8,4,NA,NA,1,NA,5,NA,NA,225,NA,NA,56,NA,281,NA,NA,3,10
3283,Ether,74.12,C4H10O,"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3",CCOCC,RTZKZFJDLAIYFH-UHFFFAOYSA-N,15,0.9,46,11,NA,14,NA,34,1,NA,1936,463,NA,589,NA,1431,93,NA,5,106
3290,Profenamine,312.5,C19H24N2S,"InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3",CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31,CDOZDBSBBXSXLB-UHFFFAOYSA-N,13,4.8,2,1,1,6,1,1,8,NA,147,74,74,442,74,74,650,NA,7,20
3291,Ethosuximide,141.17,C7H11NO2,"InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)",CCC1(CC(=O)NC1=O)C,HAPOVYFOVVWLRS-UHFFFAOYSA-N,15,0.4,8,1,1,8,NA,9,2,NA,442,55,55,442,NA,497,110,NA,6,29
3293,Ethoxyquin,217.31,C14H19NO,"InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3",CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,DECIPOUIJURFOJ-UHFFFAOYSA-N,17,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
3294,7-Ethoxyresorufin,241.24,C14H11NO3,"InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3",CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2,CRCWUBLTFGOMDD-UHFFFAOYSA-N,8,1.8,3,1,NA,3,NA,NA,1,NA,159,53,NA,159,NA,NA,53,NA,4,8
3297,Ethyl 2-amino-3-sulfanylpropanoate,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3",CCOC(=O)C(CS)N,YVKSGVDJQXLXDV-UHFFFAOYSA-N,5,-0.1,32,28,NA,13,3,5,7,7,2050,1793,NA,833,192,320,448,448,7,95
3298,"Ethyl icosa-5,8,11,14,17-pentaenoate",330.5,C22H34O2,"InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3",CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,SSQPWTVBQMWLSZ-UHFFFAOYSA-N,6,6.3,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
3301,Ethylenediamine,60.1,C2H8N2,InChI=1S/C2H8N2/c3-1-2-4/h1-4H2,C(CN)N,PIICEJLVQHRZGT-UHFFFAOYSA-N,16,-2,71,10,18,42,NA,98,4,1,3194,450,810,1890,NA,4409,180,45,7,244
3305,Etidronic acid,206.03,C2H8O7P2,"InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)",CC(O)(P(=O)(O)O)P(=O)(O)O,DBVJJBKOTRCVKF-UHFFFAOYSA-N,16,-3.7,4,1,1,3,1,4,NA,NA,214,54,54,161,64,214,NA,NA,6,14
3307,Etizolam,342.8,C17H15ClN4S,"InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3",CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C,VMZUTJCNQWMAGF-UHFFFAOYSA-N,14,2.6,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,NA,NA,2,2
3308,Etodolac,287.35,C17H21NO3,"InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)",CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(CC)CC(=O)O,NNYBQONXHNTVIJ-UHFFFAOYSA-N,15,2.8,5,1,NA,1,NA,3,NA,NA,302,60,NA,60,NA,181,NA,NA,4,10
3310,"4'-Demethylepipodophyllotoxin 9-(4,6-O-ethylidene-beta-D-glucopyranoside)",588.6,C29H32O13,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3",CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,VJJPUSNTGOMMGY-UHFFFAOYSA-N,8,0.6,1,1,NA,NA,NA,2,NA,NA,51,51,NA,NA,NA,102,NA,NA,3,4
3314,Eugenol,164.2,C10H12O2,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3",COC1=C(C=CC(=C1)CC=C)O,RRAFCDWBNXTKKO-UHFFFAOYSA-N,17,2,18,1,1,6,NA,9,NA,NA,949,53,53,316,NA,474,NA,NA,5,35
3315,Evans blue free acid,872.9,C34H28N6O14S4,"InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O,COXVTLYNGOIATD-UHFFFAOYSA-N,12,4.4,36,2,1,5,NA,63,1,NA,1630,92,46,227,NA,2856,46,NA,6,108
3321,Panaxynol; Carotatoxin,260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3",CCCCCCCC=CC(C#CC#CC(C=C)O)O,QWCNQXNAFCBLLV-UHFFFAOYSA-N,4,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
3322,"Heptadeca-1,9-dien-4,6-diyn-3-ol",244.37,C17H24O,"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3",CCCCCCCC=CCC#CC#CC(C=C)O,UGJAEDFOKNAMQD-UHFFFAOYSA-N,8,5.5,3,NA,NA,NA,NA,3,NA,NA,217,NA,NA,NA,NA,217,NA,NA,2,6
3324,Famciclovir,321.33,C14H19N5O4,"InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)",CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C,GGXKWVWZWMLJEH-UHFFFAOYSA-N,16,0,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
3325,Famotidine,337.5,C8H15N7O2S3,"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)",C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N,XUFQPHANEAPEMJ-UHFFFAOYSA-N,16,-0.6,2,NA,NA,5,NA,2,2,NA,107,NA,NA,267,NA,107,107,NA,4,11
3327,"2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-",222.37,C15H26O,"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3",CC(=CCCC(=CCCC(=CCO)C)C)C,CRDAMVZIKSXKFV-UHFFFAOYSA-N,15,4.8,9,2,NA,2,NA,7,NA,NA,544,121,NA,121,NA,423,NA,NA,4,20
3330,Carbonyl cyanide p-trifluoromethoxyphenylhydrazone,254.17,C10H5F3N4O,"InChI=1S/C10H5F3N4O/c11-10(12,13)18-9-3-1-7(2-4-9)16-17-8(5-14)6-15/h1-4,16H",C1=CC(=CC=C1NN=C(C#N)C#N)OC(F)(F)F,BMZRVOVNUMQTIN-UHFFFAOYSA-N,12,3.7,19,1,2,21,NA,30,1,NA,1105,58,116,1222,NA,1745,58,NA,6,74
3331,Felbamate,238.24,C11H14N2O4,"InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)",C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,WKGXYQFOCVYPAC-UHFFFAOYSA-N,14,0.6,2,1,1,2,NA,10,1,NA,119,59,59,119,NA,594,59,NA,6,17
3332,Felbinac,212.24,C14H12O2,"InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)",C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O,QRZAKQDHEVVFRX-UHFFFAOYSA-N,14,3,NA,1,NA,2,NA,1,1,NA,NA,71,NA,143,NA,71,71,NA,4,5
3333,Felodipine,384.2,C18H19Cl2NO4,"InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3",CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,RZTAMFZIAATZDJ-UHFFFAOYSA-N,15,3.9,2,3,1,5,NA,2,2,NA,111,167,56,279,NA,111,111,NA,6,15
3335,Fenbufen,254.28,C16H14O3,"InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)",C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,ZPAKPRAICRBAOD-UHFFFAOYSA-N,13,3.2,2,1,NA,NA,NA,1,NA,NA,134,67,NA,NA,NA,67,NA,NA,3,4
3336,Fendiline,315.5,C23H25N,"InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3",CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3,NMKSAYKQLCHXDK-UHFFFAOYSA-N,11,5.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,71,NA,71,NA,NA,2,2
3337,Fenfluramine,231.26,C12H16F3N,"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3",CCNC(C)CC1=CC(=CC=C1)C(F)(F)F,DBGIVFWFUFKIQN-UHFFFAOYSA-N,15,3.4,5,1,2,11,NA,7,3,NA,267,53,107,588,NA,374,160,NA,6,29
3339,Fenofibrate,360.8,C20H21ClO4,"InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3",CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,YMTINGFKWWXKFG-UHFFFAOYSA-N,16,5.2,13,3,2,11,NA,31,2,1,639,147,98,541,NA,1524,98,49,7,63
3341,Fenoldopam,305.75,C16H16ClNO3,"InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2",C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O,TVURRHSHRRELCG-UHFFFAOYSA-N,14,2.4,1,1,NA,4,NA,1,NA,NA,60,60,NA,241,NA,60,NA,NA,4,7
3342,Fenoprofen,242.27,C15H14O3,"InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)",CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O,RDJGLLICXDHJDY-UHFFFAOYSA-N,13,3.3,1,1,NA,NA,NA,1,NA,NA,66,66,NA,NA,NA,66,NA,NA,3,3
3343,Fenoterol,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3",CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O,LSLYOANBFKQKPT-UHFFFAOYSA-N,14,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,1,1
3345,Fentanyl,336.5,C22H28N2O,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,PJMPHNIQZUBGLI-UHFFFAOYSA-N,15,4,15,24,2,14,1,15,6,1,579,927,77,541,39,579,232,39,8,78
3346,Fenthion,278.3,C10H15O3PS2,"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3",CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,PNVJTZOFSHSLTO-UHFFFAOYSA-N,18,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
3347,Fenvalerate,419.9,C25H22ClNO3,"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3",CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,NYPJDWWKZLNGGM-UHFFFAOYSA-N,16,6.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
3348,Fexofenadine,501.7,C32H39NO4,"InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)",CC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O,RWTNPBWLLIMQHL-UHFFFAOYSA-N,15,3,1,1,NA,NA,NA,NA,NA,NA,59,59,NA,NA,NA,NA,NA,NA,2,2
3352,Fipronil,437.1,C12H4Cl2F6N4OS,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,16,4.5,4,NA,NA,4,1,6,NA,NA,234,NA,NA,234,58,350,NA,NA,4,15
3354,Flavoxate,391.5,C24H25NO4,"InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3",CC1=C(OC2=C(C1=O)C=CC=C2C(=O)OCCN3CCCCC3)C4=CC=CC=C4,SPIUTQOUKAMGCX-UHFFFAOYSA-N,13,4.3,3,1,NA,NA,NA,NA,NA,NA,215,72,NA,NA,NA,NA,NA,NA,2,4
3356,Flecainide,414.34,C17H20F6N2O3,"InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)",C1CCNC(C1)CNC(=O)C2=C(C=CC(=C2)OCC(F)(F)F)OCC(F)(F)F,DJBNUMBKLMJRSA-UHFFFAOYSA-N,14,3.8,NA,NA,NA,2,NA,3,NA,NA,NA,NA,NA,103,NA,155,NA,NA,2,5
3360,Floctafenine,406.4,C20H17F3N2O4,"InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)",C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F,APQPGQGAWABJLN-UHFFFAOYSA-N,13,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
3363,5-Fluoro-2'-deoxyuridine,246.19,C9H11FN2O5,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)",C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O,ODKNJVUHOIMIIZ-UHFFFAOYSA-N,8,-1.2,NA,NA,1,2,NA,1,NA,NA,NA,NA,60,120,NA,60,NA,NA,3,4
3365,Fluconazole,306.27,C13H12F2N6O,"InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2",C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,RFHAOTPXVQNOHP-UHFFFAOYSA-N,17,0.4,5,5,NA,2,NA,2,NA,NA,204,204,NA,82,NA,82,NA,NA,4,14
3366,Flucytosine,129.09,C4H4FN3O,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",C1=NC(=O)NC(=C1F)N,XRECTZIEBJDKEO-UHFFFAOYSA-N,16,-0.9,2,1,NA,NA,NA,NA,NA,NA,97,49,NA,NA,NA,NA,NA,NA,2,3
3368,Fludara,365.21,C10H13FN5O7P,"InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)",C1=NC2=C(N=C(N=C2N1C3C(C(C(O3)COP(=O)(O)O)O)O)F)N,GIUYCYHIANZCFB-UHFFFAOYSA-N,8,-3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
3371,Flufenamic acid,281.23,C14H10F3NO2,"InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)",C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,LPEPZBJOKDYZAD-UHFFFAOYSA-N,14,5.2,7,2,NA,3,NA,6,3,NA,426,122,NA,183,NA,365,183,NA,5,21
3372,Fluphenazine,437.5,C22H26F3N3OS,"InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2",C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,PLDUPXSUYLZYBN-UHFFFAOYSA-N,16,4.4,4,3,6,11,5,3,21,NA,223,167,335,614,279,167,1172,NA,7,53
3373,Flumazenil,303.29,C15H14FN3O3,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3",CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,OFBIFZUFASYYRE-UHFFFAOYSA-N,14,1,24,11,5,10,NA,32,4,1,1201,550,250,500,NA,1601,200,50,7,87
3380,Flunitrazepam,313.28,C16H12FN3O3,"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F,PPTYJKAXVCCBDU-UHFFFAOYSA-N,14,2.1,13,10,7,13,3,9,7,NA,704,541,379,704,162,487,379,NA,7,62
3383,2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid,332.3,C20H12O5,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)",C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O,YKGGGCXBWXHKIZ-UHFFFAOYSA-N,13,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
3385,5-Fluorouracil,130.08,C4H3FN2O2,"InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",C1=C(C(=O)NC(=O)N1)F,GHASVSINZRGABV-UHFFFAOYSA-N,16,-0.9,19,17,1,3,NA,19,3,NA,609,545,32,96,NA,609,96,NA,6,62
3386,Fluoxetine,309.33,C17H18F3NO,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3",CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F,RTHCYVBBDHJXIQ-UHFFFAOYSA-N,15,4,99,50,13,81,5,85,44,4,4104,2073,539,3358,207,3524,1824,166,8,381
3388,Fluphenazine decanoate,591.8,C32H44F3N3O2S,"InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3",CCCCCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,VIQCGTZFEYDQMR-UHFFFAOYSA-N,12,9,NA,NA,NA,NA,2,NA,14,NA,NA,NA,NA,NA,126,NA,880,NA,2,16
3389,Fluphenazine enanthate,549.7,C29H38F3N3O2S,"InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3",CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,LRWSFOSWNAQHHW-UHFFFAOYSA-N,12,7.4,NA,NA,NA,NA,1,NA,5,NA,NA,NA,NA,NA,72,NA,359,NA,2,6
3393,Flurazepam,387.9,C21H23ClFN3O,"InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3",CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F,SAADBVWGJQAEFS-UHFFFAOYSA-N,15,3,NA,3,NA,NA,NA,1,NA,NA,NA,182,NA,NA,NA,61,NA,NA,2,4
3394,Flurbiprofen,244.26,C15H13FO2,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)",CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,SYTBZMRGLBWNTM-UHFFFAOYSA-N,15,4.2,63,4,NA,4,NA,16,2,1,3390,215,NA,215,NA,861,108,54,6,90
3395,Flurbiprofen axetil,330.3,C19H19FO4,"InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3",CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OC(C)OC(=O)C,ALIVXCSEERJYHU-UHFFFAOYSA-N,9,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
3396,Fluspirilene,475.6,C29H31F2N3O,"InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)",C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,QOYHHIBFXOOADH-UHFFFAOYSA-N,14,5.6,3,1,NA,1,NA,2,4,NA,212,71,NA,71,NA,141,283,NA,5,11
3397,Flutamide,276.21,C11H11F3N2O3,"InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)",CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,MKXKFYHWDHIYRV-UHFFFAOYSA-N,15,3.3,12,NA,2,1,NA,7,NA,NA,607,NA,101,51,NA,354,NA,NA,4,22
3404,2-[[5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine,318.33,C15H21F3N2O2,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3",COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F,CJOFXWAVKWHTFT-UHFFFAOYSA-N,8,2.6,NA,2,NA,5,NA,NA,4,NA,NA,151,NA,378,NA,NA,303,NA,3,11
3406,Fomepizole,82.1,C4H6N2,"InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)",CC1=CNN=C1,RIKMMFOAQPJVMX-UHFFFAOYSA-N,14,1.4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,119,NA,NA,NA,NA,1,2
3408,"4-Androsten-4-ol-3,17-dione",302.4,C19H26O3,"InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3",CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O,OSVMTWJCGUFAOD-UHFFFAOYSA-N,8,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3410,Formoterol,344.4,C19H24N2O4,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)",CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O,BPZSYCZIITTYBL-UHFFFAOYSA-N,16,1.8,1,NA,NA,1,NA,6,NA,NA,51,NA,NA,51,NA,308,NA,NA,3,8
3415,Foscarnet,126.01,CH3O5P,"InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)",C(=O)(O)P(=O)(O)O,ZJAOAACCNHFJAH-UHFFFAOYSA-N,14,-2,1,NA,NA,NA,NA,NA,1,NA,52,NA,NA,NA,NA,NA,52,NA,2,2
3420,4-Cyclohexyl-1-[2-[(2-methyl-1-propanoyloxypropoxy)-(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid,563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)",CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2CC(CC2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-UHFFFAOYSA-N,9,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
3423,"Methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate",347.4,C22H21NO3,"InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3",CC1=C(C(=C(N1)C)C(=O)OC)C(=O)C2=CC=CC=C2CC3=CC=CC=C3,MDMWHKZANMNXTF-UHFFFAOYSA-N,9,4.6,1,NA,NA,1,NA,5,NA,NA,75,NA,NA,75,NA,376,NA,NA,3,7
3425,"7-Ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone",540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)",CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-UHFFFAOYSA-N,11,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
3427,"5-(3,7,11-Trimethyldodeca-2,6,10-trienylthio)-1H-1,2,4-triazole",305.5,C17H27N3S,"InChI=1S/C17H27N3S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17-18-13-19-20-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3,(H,18,19,20)",CC(=CCCC(=CCCC(=CCSC1=NC=NN1)C)C)C,QFXNCKFWHATRCH-UHFFFAOYSA-N,4,6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
3431,Macrofusine,721.8,C34H59NO15,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)",CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O,UVBUBMSSQKOIBE-UHFFFAOYSA-N,13,-0.5,3,1,NA,1,NA,11,NA,NA,170,57,NA,57,NA,623,NA,NA,4,16
3433,Furafylline,260.25,C12H12N4O3,"InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14)",CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C,KGQZGCIVHYLPBH-UHFFFAOYSA-N,10,0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
3434,Levofuraltadone,324.29,C13H16N4O6,"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2",C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-],YVQVOQKFMFRVGR-UHFFFAOYSA-N,10,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
3438,Furfurylamine,97.12,C5H7NO,"InChI=1S/C5H7NO/c6-4-5-2-1-3-7-5/h1-3H,4,6H2",C1=COC(=C1)CN,DDRPCXLAQZKBJP-UHFFFAOYSA-N,11,0.4,1,1,NA,NA,NA,NA,NA,NA,82,82,NA,NA,NA,NA,NA,NA,2,2
3440,Furosemide,330.74,C12H11ClN2O5S,"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)",C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,ZZUFCTLCJUWOSV-UHFFFAOYSA-N,16,2,13,13,2,9,NA,9,4,NA,542,542,83,375,NA,375,167,NA,6,50
3442,Fusaric acid,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)",CCCCC1=CN=C(C=C1)C(=O)O,DGMPVYSXXIOGJY-UHFFFAOYSA-N,15,2.6,NA,1,NA,2,NA,1,NA,NA,NA,66,NA,133,NA,66,NA,NA,3,4
3446,Gabapentin,171.24,C9H17NO2,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",C1CCC(CC1)(CC(=O)O)CN,UGJMXCAKCUNAIE-UHFFFAOYSA-N,16,-1.1,29,52,8,36,4,43,14,4,1291,2314,356,1602,178,1914,623,178,8,190
3447,Gabexate,321.37,C16H23N3O4,"InChI=1S/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)",CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N,YKGYIDJEEQRWQH-UHFFFAOYSA-N,13,1.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,2,2
3448,Gaboxadol,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)",C1CNCC2=C1C(=O)NO2,ZXRVKCBLGJOCEE-UHFFFAOYSA-N,12,-0.9,4,2,4,NA,NA,3,1,NA,252,126,252,NA,NA,189,63,NA,5,14
3449,Epigalanthamin,287.35,C17H21NO3,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3",CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O,ASUTZQLVASHGKV-UHFFFAOYSA-N,9,1.8,6,4,NA,NA,NA,NA,NA,NA,505,337,NA,NA,NA,NA,NA,NA,2,10
3450,Flaxedil,510.8,C30H60N3O3,"InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3",CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,OZLPUNFFCJDMJD-UHFFFAOYSA-N,12,5.3,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
3451,Gambogicacid,628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)",CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)O)C)C,GEZHEQNLKAOMCA-UHFFFAOYSA-N,6,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
3452,4-Aminohex-5-ynoic acid,127.14,C6H9NO2,"InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)",C#CC(CCC(=O)O)N,BJNIHWSOVCDBHS-UHFFFAOYSA-N,11,-3,NA,1,2,NA,2,3,3,NA,NA,74,148,NA,148,223,223,NA,5,11
3455,Vanoxerine,450.6,C28H32F2N2O,"InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2",C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,NAUWTFJOPJWYOT-UHFFFAOYSA-N,12,5.6,NA,1,1,28,NA,12,7,NA,NA,73,63,1763,NA,756,441,NA,5,49
3456,1-[2-(Diphenylmethoxy)ethyl]-4-(3-phenylpropyl)piperazine,414.6,C28H34N2O,"InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2",C1CN(CCN1CCCC2=CC=CC=C2)CCOC(C3=CC=CC=C3)C4=CC=CC=C4,RAQPOZGWANIDQT-UHFFFAOYSA-N,9,5.4,4,3,2,17,NA,4,6,NA,284,213,142,1209,NA,284,427,NA,6,36
3458,Gedunine,482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3",CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C45C(O4)C(=O)OC(C5(CC3)C)C6=COC=C6)C)C)(C)C,YJXDGWUNRYLINJ-UHFFFAOYSA-N,6,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
3460,"Carbamic acid (6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl) ester",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)",CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC,QTQAWLPCGQOSGP-UHFFFAOYSA-N,6,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
3463,Gemfibrozil,250.33,C15H22O3,"InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)",CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,HEMJJKBWTPKOJG-UHFFFAOYSA-N,16,3.8,5,1,NA,3,NA,12,NA,NA,270,54,NA,162,NA,649,NA,NA,4,21
3467,Gentamicin,477.6,C21H43N5O7,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3",CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC,CEAZRRDELHUEMR-UHFFFAOYSA-N,15,-4.1,5,3,NA,2,NA,13,1,NA,188,113,NA,75,NA,490,38,NA,5,24
3468,Gentian violet cation,372.5,C25H30N3,"InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1",CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C,LGLFFNDHMLKUMI-UHFFFAOYSA-N,13,4.9,19,3,NA,5,NA,17,NA,NA,932,147,NA,245,NA,834,NA,NA,4,44
3469,"2,5-Dihydroxybenzoic acid",154.12,C7H6O4,"InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)",C1=CC(=C(C=C1O)C(=O)O)O,WXTMDXOMEHJXQO-UHFFFAOYSA-N,13,1.6,4,1,1,4,NA,5,5,NA,250,63,63,250,NA,313,313,NA,6,20
3473,[6]-Gingerol,294.4,C17H26O4,"InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3",CCCCCC(CC(=O)CCC1=CC(=C(C=C1)O)OC)O,NLDDIKRKFXEWBK-UHFFFAOYSA-N,8,2.5,4,NA,NA,1,NA,1,NA,NA,274,NA,NA,69,NA,69,NA,NA,3,6
3474,Glafenine,372.8,C19H17ClN2O4,"InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)",C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl,GWOFUCIGLDBNKM-UHFFFAOYSA-N,12,3.5,NA,1,NA,NA,NA,1,NA,NA,NA,69,NA,NA,NA,69,NA,NA,2,2
3475,Gliclazide,323.4,C15H21N3O3S,"InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2,BOVGTQGAOIONJV-UHFFFAOYSA-N,14,1.5,2,4,NA,NA,NA,2,NA,NA,111,222,NA,NA,NA,111,NA,NA,3,8
3476,Glimepiride,490.6,C24H34N4O5S,"InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)",CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,WIGIZIANZCJQQY-UHFFFAOYSA-N,15,3.9,7,3,NA,4,NA,5,1,NA,382,164,NA,219,NA,273,55,NA,5,20
3478,Glipizide,445.5,C21H27N5O4S,"InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)",CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,ZJJXGWJIGJFDTL-UHFFFAOYSA-N,15,1.9,1,NA,1,1,NA,NA,2,NA,57,NA,57,57,NA,NA,114,NA,4,5
3485,Glutaraldehyde,100.12,C5H8O2,"InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2",C(CC=O)CC=O,SXRSQZLOMIGNAQ-UHFFFAOYSA-N,17,-0.5,23,5,NA,9,NA,13,NA,NA,1000,217,NA,391,NA,565,NA,NA,4,50
3488,Glyburide,494,C23H28ClN3O5S,"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)",COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,ZNNLBTZKUZBEKO-UHFFFAOYSA-N,15,4.8,24,8,3,22,NA,26,7,NA,1038,346,130,951,NA,1124,303,NA,6,90
3494,Glycopyrronium bromide,318.4,C19H28NO3,"InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1",C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C,ANGKOCUUWGHLCE-UHFFFAOYSA-N,15,3.1,10,7,2,14,NA,6,1,NA,562,393,112,786,NA,337,62,NA,6,40
3495,Glycyrrhizin,822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)",CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C,LPLVUJXQOOQHMX-UHFFFAOYSA-N,13,3.7,11,4,NA,9,NA,20,1,NA,576,209,NA,471,NA,1047,52,NA,5,45
3496,Glyphosate,169.07,C3H8NO5P,"InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)",C(C(=O)O)NCP(=O)(O)O,XDDAORKBJWWYJS-UHFFFAOYSA-N,15,-4.6,6,1,NA,18,1,19,11,NA,318,53,NA,955,53,1008,584,NA,6,56
3499,"3-[1-[3-(Dimethylamino)propyl]-5-methoxy-1H-indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione",442.5,C26H26N4O3,"InChI=1S/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)",CN(C)CCCN1C=C(C2=C1C=CC(=C2)OC)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54,LLJJDLHGZUOMQP-UHFFFAOYSA-N,10,3.1,1,NA,NA,1,NA,2,NA,NA,73,NA,NA,73,NA,145,NA,NA,3,4
3501,Go-6976,378.4,C24H18N4O,"InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)",CN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)CCC#N)CNC4=O,VWVYILCFSYNJHF-UHFFFAOYSA-N,9,3.2,1,NA,NA,1,NA,3,NA,NA,66,NA,NA,66,NA,199,NA,NA,3,5
3503,Gossypol,518.6,C30H30O8,"InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3",CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=O)O)O)C(C)C)O)O,QBKSWRVVCFFDOT-UHFFFAOYSA-N,15,6.9,3,1,3,NA,NA,4,NA,NA,169,56,169,NA,NA,225,NA,NA,4,11
3505,"Methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate",414.3,C19H25Cl2N3O3,"InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3",COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl,HJUAKZYKCANOOZ-UHFFFAOYSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3510,Granisetron,312.4,C18H24N4O,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)",CN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C,MFWNKCLOYSRHCJ-UHFFFAOYSA-N,15,2.8,NA,NA,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,2,2
3514,g-Glutamyl-S-nitrosocysteinylglycine,336.32,C10H16N4O7S,"InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)",C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N,HYHSBSXUHZOYLX-UHFFFAOYSA-N,9,-4.8,7,2,3,4,NA,24,3,NA,405,116,174,231,NA,1389,174,NA,6,43
3516,Guaifenesin,198.22,C10H14O4,"InChI=1S/C10H14O4/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,11-12H,6-7H2,1H3",COC1=CC=CC=C1OCC(CO)O,HSRJKNPTNIJEKV-UHFFFAOYSA-N,15,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
3517,"2-[(2,6-Dichlorophenyl)methylideneamino]guanidine",231.08,C8H8Cl2N4,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)",C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl,WDZVGELJXXEGPV-UHFFFAOYSA-N,14,1.7,2,NA,2,1,NA,14,1,NA,126,NA,126,63,NA,881,63,NA,5,20
3518,Guanethidine,198.31,C10H22N4,"InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)",C1CCCN(CCC1)CCN=C(N)N,ACGDKVXYNVEAGU-UHFFFAOYSA-N,14,0.5,1,NA,NA,2,NA,2,3,1,53,NA,NA,106,NA,106,159,53,5,9
3519,Guanfacine,246.09,C9H9Cl2N3O,"InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)",C1=CC(=C(C(=C1)Cl)CC(=O)N=C(N)N)Cl,INJOMKTZOLKMBF-UHFFFAOYSA-N,14,2,7,3,NA,1,NA,4,2,NA,406,174,NA,73,NA,232,116,NA,5,17
3520,Guanidine,59.07,CH5N3,"InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)",C(=N)(N)N,ZRALSGWEFCBTJO-UHFFFAOYSA-N,15,-1.3,43,4,1,9,NA,24,NA,2,2352,219,73,492,NA,1313,NA,109,6,83
3536,"4-[(7-Oxo-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-ylidene)methylamino]-N-(2-pyridinyl)benzenesulfonamide",449.5,C21H15N5O3S2,"InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)",C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O,CDNIYBIKHDLGMT-UHFFFAOYSA-N,8,3.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,164,NA,82,NA,NA,2,3
3538,"4-(8-Methyl-9H-1,3-dioxolo(4,5-h)(2,3)benzodiazepin-5-yl)benzenamine",293.32,C17H15N3O2,"InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3",CC1=NN=C(C2=CC3=C(C=C2C1)OCO3)C4=CC=C(C=C4)N,LFBZZHVSGAHQPP-UHFFFAOYSA-N,11,2.3,3,NA,NA,4,NA,20,2,NA,192,NA,NA,255,NA,1277,128,NA,4,29
3541,N-[2-(4-Bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide,446.4,C20H20BrN3O2S,"InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2",C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br,ZKZXNDJNWUTGDK-UHFFFAOYSA-N,6,3.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,85,NA,145,NA,NA,2,3
3542,1-(5-Isoquinolinesulfonyl)-2-methylpiperazine,291.37,C14H17N3O2S,"InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3",CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3,BDVFVCGFMNCYPV-UHFFFAOYSA-N,9,1,1,1,NA,NA,NA,2,NA,NA,71,64,NA,NA,NA,129,NA,NA,3,4
3544,N-(2-Aminoethyl)isoquinoline-5-sulfonamide,251.31,C11H13N3O2S,"InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2",C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN,DCVZSHVZGVWQKV-UHFFFAOYSA-N,9,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
3546,N-(2-Guanidinoethyl)-5-isoquinolinesulfonamide,293.35,C12H15N5O2S,"InChI=1S/C12H15N5O2S/c13-12(14)16-6-7-17-20(18,19)11-3-1-2-9-8-15-5-4-10(9)11/h1-5,8,17H,6-7H2,(H4,13,14,16)",C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCN=C(N)N,MZNDNBFMSVMUCX-UHFFFAOYSA-N,8,-0.5,1,1,NA,NA,NA,1,NA,NA,69,69,NA,NA,NA,76,NA,NA,3,3
3547,Fasudil,291.37,C14H17N3O2S,"InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2",C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3,NGOGFTYYXHNFQH-UHFFFAOYSA-N,13,1,29,5,2,14,NA,33,1,NA,1616,279,111,780,NA,1839,68,NA,6,84
3549,Ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate,409.2,C17H17BrN2O5,"InChI=1S/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3",CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Br)N,SXJDCULZDFWMJC-UHFFFAOYSA-N,9,3,1,NA,1,NA,NA,3,NA,NA,70,NA,70,NA,NA,210,NA,NA,3,5
3559,Haloperidol,375.9,C21H23ClFNO2,"InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2",C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,LNEPOXFFQSENCJ-UHFFFAOYSA-N,17,3.2,137,220,80,396,69,114,406,12,5472,8787,3195,15816,2756,4553,16216,479,8,1434
3562,Halothane,197.38,C2HBrClF3,"InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H",C(C(F)(F)F)(Cl)Br,BCQZXOMGPXTTIC-UHFFFAOYSA-N,15,2.3,22,4,4,11,1,29,3,NA,928,169,169,464,42,1223,127,NA,7,74
3564,Harmaline,214.26,C13H14N2O,"InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3",CC1=NCCC2=C1NC3=C2C=CC(=C3)OC,RERZNCLIYCABFS-UHFFFAOYSA-N,14,2.1,9,1,1,20,NA,11,7,NA,558,62,62,1240,NA,682,434,NA,6,49
3565,Harmalol,200.24,C12H12N2O,"InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3",CC1=NCCC2=C1NC3=C2C=CC(=C3)O,RHVPEFQDYMMNSY-UHFFFAOYSA-N,10,1.7,2,NA,NA,2,NA,1,NA,NA,157,NA,NA,157,NA,79,NA,NA,3,5
3572,Hexadecanesulfonyl fluoride,308.5,C16H33FO2S,"InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3",CCCCCCCCCCCCCCCCS(=O)(=O)F,QIVFMUVBIHIZAM-UHFFFAOYSA-N,8,7.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,2,2
3585,Hemicholinium,414.5,C24H34N2O4,"InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2",C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C)C)O)O)C,JIWUESGGKYLPPG-UHFFFAOYSA-N,10,1,33,7,2,5,NA,10,2,NA,2048,434,140,310,NA,621,124,NA,6,59
3589,Heptachlor,373.3,C10H5Cl7,"InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H",C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,FRCCEHPWNOQAEU-UHFFFAOYSA-N,15,4.3,NA,NA,NA,8,NA,2,3,NA,NA,NA,NA,511,NA,128,192,NA,3,13
3590,Heptaminol,145.24,C8H19NO,"InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3",CC(CCCC(C)(C)O)N,LREQLEBVOXIEOM-UHFFFAOYSA-N,11,0.7,NA,NA,NA,3,NA,NA,1,1,NA,NA,NA,228,NA,NA,76,76,3,5
3591,"(8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate",574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)",CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C=C(C1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC,MCAHMSDENAOJFZ-UHFFFAOYSA-N,4,1.8,3,3,NA,1,NA,6,NA,NA,176,176,NA,59,NA,352,NA,NA,4,13
3594,Hesperetin 7-rhamnoglucoside,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-UHFFFAOYSA-N,9,-1.1,29,8,4,11,NA,41,1,NA,1604,442,221,608,NA,2268,55,NA,6,94
3598,Hexachlorophene,406.9,C13H6Cl6O2,"InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2",C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,ACGUYXCXAPNIKK-UHFFFAOYSA-N,17,7.5,3,3,1,6,NA,6,1,NA,161,161,54,323,NA,323,54,NA,6,20
3600,2-[Hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium,408.6,C21H47NO4P,"InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1",CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,PQLXHQMOHUQAKB-UHFFFAOYSA-O,4,6.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,1,1
3602,Hexahydrosiladifenidol,331.6,C20H33NOSi,"InChI=1S/C20H33NOSi/c22-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)18-10-17-21-15-8-3-9-16-21/h1,4-5,11-12,20,22H,2-3,6-10,13-18H2",C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=CC=C3)O,QTBCATBNRIYMPB-UHFFFAOYSA-N,9,NULL,4,1,NA,1,NA,NA,NA,NA,300,75,NA,75,NA,NA,NA,NA,3,6
3603,Pfhhsid,349.6,C20H32FNOSi,"InChI=1S/C20H32FNOSi/c21-18-10-12-20(13-11-18)24(23,19-8-3-1-4-9-19)17-7-16-22-14-5-2-6-15-22/h10-13,19,23H,1-9,14-17H2",C1CCC(CC1)[Si](CCCN2CCCCC2)(C3=CC=C(C=C3)F)O,ZNSZQJHTFRQUPD-UHFFFAOYSA-N,9,NULL,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
3604,Hexamethonium,202.38,C12H30N2,"InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2",C[N+](C)(C)CCCCCC[N+](C)(C)C,VZJFGSRCJCXDSG-UHFFFAOYSA-N,11,1.8,9,2,NA,1,NA,3,1,NA,460,102,NA,51,NA,153,51,NA,5,16
3606,Dihydrodiethylstilbestrol,270.4,C18H22O2,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3",CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O,PBBGSZCBWVPOOL-UHFFFAOYSA-N,14,5.2,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,210,NA,281,70,NA,3,8
3608,Hexobarbital,236.27,C12H16N2O3,"InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)",CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2,UYXAWHWODHRRMR-UHFFFAOYSA-N,14,1.5,NA,1,NA,NA,NA,NA,1,NA,NA,59,NA,NA,NA,NA,59,NA,2,2
3611,Hinokitiol,164.2,C10H12O2,"InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)",CC(C)C1=CC(=O)C(=CC=C1)O,FUWUEFKEXZQKKA-UHFFFAOYSA-N,13,2.1,NA,1,NA,2,NA,1,NA,NA,NA,69,NA,138,NA,69,NA,NA,3,4
3614,1-Methylhistamine,125.17,C6H11N3,"InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3",CN1C=C(N=C1)CCN,FHQDWPCFSJMNCT-UHFFFAOYSA-N,12,-0.6,4,1,1,4,NA,3,NA,NA,264,67,66,264,NA,201,NA,NA,5,13
3615,alpha-Methylhistamine,125.17,C6H11N3,"InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)",CC(CC1=CN=CN1)N,XNQIOISZPFVUFG-UHFFFAOYSA-N,8,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
3624,Ethidium,314.4,C21H20N3,"InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1",CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N,QTANTQQOYSUMLC-UHFFFAOYSA-O,9,4.2,21,1,4,11,NA,44,NA,NA,996,62,190,522,NA,2087,NA,NA,5,81
3627,Homochlorcyclizine,314.9,C19H23ClN2,"InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3",CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,WEUCDJCFJHYFRL-UHFFFAOYSA-N,13,4.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,1,1
3632,Huprine x,298.8,C18H19ClN2,"InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)",CCC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N,QTPHSDHUHXUYFE-UHFFFAOYSA-N,8,4.1,8,4,NA,NA,NA,3,NA,NA,669,334,NA,NA,NA,251,NA,NA,3,15
3637,Hydralazine,160.18,C8H8N4,"InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)",C1=CC=C2C(=C1)C=NN=C2NN,RPTUSVTUFVMDQK-UHFFFAOYSA-N,14,0.7,9,2,1,7,NA,10,1,NA,425,94,47,331,NA,472,47,NA,6,30
3639,Hydrochlorothiazide,297.7,C7H8ClN3O4S2,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,JZUFKLXOESDKRF-UHFFFAOYSA-N,16,-0.1,15,16,NA,5,NA,1,3,NA,673,718,NA,224,NA,45,135,NA,5,40
3649,Dihydroquinine,326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3",CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-UHFFFAOYSA-N,9,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
3651,Hydroxyamphetamine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3",CC(CC1=CC=C(C=C1)O)N,GIKNHHRFLCDOEU-UHFFFAOYSA-N,14,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
3652,Hydroxychloroquine,335.9,C18H26ClN3O,"InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)",CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO,XXSMGPRMXLTPCZ-UHFFFAOYSA-N,14,3.6,17,9,1,4,NA,11,3,NA,743,393,44,175,NA,481,131,NA,6,45
3655,Velnacrine,214.26,C13H14N2O,"InChI=1S/C13H14N2O/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15)",C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O,HLVVITIHAZBPKB-UHFFFAOYSA-N,10,1.4,33,8,NA,1,NA,1,NA,NA,2502,607,NA,76,NA,76,NA,NA,4,43
3657,Hydroxyurea,76.055,CH4N2O2,"InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)",C(=O)(N)NO,VSNHCAURESNICA-UHFFFAOYSA-N,15,-1.8,5,5,NA,4,NA,12,1,NA,216,216,NA,173,NA,519,43,NA,5,27
3658,Hydroxyzine,374.9,C21H27ClN2O2,"InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2",C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,ZQDWXGKKHFNSQK-UHFFFAOYSA-N,15,3.7,3,7,NA,NA,NA,NA,1,NA,172,401,NA,NA,NA,NA,57,NA,3,11
3659,Destomysin,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3",CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-UHFFFAOYSA-N,11,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
3661,L-Hyoscyamine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3",CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,RKUNBYITZUJHSG-UHFFFAOYSA-N,14,1.8,3,2,NA,2,2,5,3,NA,167,135,NA,135,112,279,167,NA,6,17
3663,Hypericin,504.4,C30H16O8,"InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,33-38H,1-2H3",CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)C)O)O)O,YDOIFHVUBCIUHF-UHFFFAOYSA-N,12,5.7,5,NA,NA,1,NA,5,NA,NA,284,NA,NA,57,NA,284,NA,NA,3,11
3667,"[(6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1h-inden-5-yl)oxy]acetic acid",357.2,C17H18Cl2O4,"InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)",CC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,RNOJGTHBMJBOSP-UHFFFAOYSA-N,10,5.1,3,NA,NA,NA,NA,4,NA,NA,221,NA,NA,NA,NA,295,NA,NA,2,7
3668,"3,4-Dihydroxy-5-[6-[(3-iodophenyl)methylamino]-9-purinyl]-N-methyl-2-oxolanecarboxamide",510.3,C18H19IN6O4,"InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)",CNC(=O)C1C(C(C(O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O,HUJXGQILHAUCCV-UHFFFAOYSA-N,8,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
3671,Ibudilast,230.31,C14H18N2O,"InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3",CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C,ZJVFLBOZORBYFE-UHFFFAOYSA-N,15,3,3,2,1,3,NA,13,NA,NA,200,134,67,200,NA,868,NA,NA,5,22
3672,Ibuprofen,206.28,C13H18O2,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)",CC(C)CC1=CC=C(C=C1)C(C)C(=O)O,HEFNNWSXXWATRW-UHFFFAOYSA-N,16,3.5,177,24,3,53,NA,88,7,3,7380,1001,125,2210,NA,3669,292,125,7,355
3675,Phenelzine,136.19,C8H12N2,"InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2",C1=CC=C(C=C1)CCNN,RMUCZJUITONUFY-UHFFFAOYSA-N,15,1.2,6,NA,NA,12,NA,9,9,NA,349,NA,NA,698,NA,524,524,NA,4,36
3676,Lidocaine,234.34,C14H22N2O,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,NNJVILVZKWQKPM-UHFFFAOYSA-N,16,2.3,11,4,NA,21,1,26,12,NA,409,149,NA,781,37,966,446,NA,6,75
3681,Batyl alcohol,344.6,C21H44O3,"InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3",CCCCCCCCCCCCCCCCCCOCC(CO)O,OGBUMNBNEWYMNJ-UHFFFAOYSA-N,13,7.6,2,NA,NA,1,NA,1,NA,NA,133,NA,NA,67,NA,67,NA,NA,3,4
3682,"1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)-2-butanol",277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3",CC1=C2CCCC2=C(C=C1)OCC(C(C)NC(C)C)O,VFIDUCMKNJIJTO-UHFFFAOYSA-N,10,3.3,3,NA,NA,2,NA,2,NA,NA,180,NA,NA,120,NA,120,NA,NA,3,7
3686,Idebenone,338.4,C19H30O5,"InChI=1S/C19H30O5/c1-14-15(12-10-8-6-4-5-7-9-11-13-20)17(22)19(24-3)18(23-2)16(14)21/h20H,4-13H2,1-3H3",CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCO,JGPMMRGNQUBGND-UHFFFAOYSA-N,15,4.3,37,20,12,12,NA,68,NA,NA,2248,1215,729,729,NA,4132,NA,NA,5,149
3688,"7-Chloro-3-methyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide",232.69,C8H9ClN2O2S,"InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3",CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1,VZRNTCHTJRLTMU-UHFFFAOYSA-N,6,1.5,5,1,NA,1,NA,1,NA,NA,413,83,NA,83,NA,83,NA,NA,4,8
3689,Ifenprodil,325.4,C21H27NO2,"InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3",CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3,UYNVMODNBIQBMV-UHFFFAOYSA-N,15,3.9,31,4,6,20,5,47,8,NA,1843,238,357,1189,297,2794,476,NA,7,121
3690,Ifosfamide,261.079,C7H15Cl2N2O2P,"InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)",C1CN(P(=O)(OC1)NCCCl)CCCl,HOMGKSMUEGBAAB-UHFFFAOYSA-N,15,0.9,2,2,NA,1,1,1,2,NA,89,89,NA,44,44,44,89,NA,6,9
3692,Imetit,170.24,C6H10N4S,"InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)",C1=C(NC=N1)CCSC(=N)N,PEHSVUKQDJULKE-UHFFFAOYSA-N,10,0.2,2,NA,NA,3,NA,2,2,NA,148,NA,NA,222,NA,148,148,NA,4,9
3696,Imipramine,280.4,C19H24N2,"InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31,BCGWQEUPMDMJNV-UHFFFAOYSA-N,16,4.8,54,33,6,38,2,26,21,NA,2406,1470,267,1693,89,1158,936,NA,7,180
3702,Indapamide,365.8,C16H16ClN3O3S,"InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)",CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N,NDDAHWYSQHTHNT-UHFFFAOYSA-N,15,2.9,7,19,NA,1,NA,3,NA,NA,390,1059,NA,56,NA,167,NA,NA,4,30
3704,Indeloxazine,231.29,C14H17NO2,"InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2",C1COC(CN1)COC2=CC=CC3=C2CC=C3,MADRVGBADLFHMO-UHFFFAOYSA-N,8,1.9,1,3,NA,NA,1,NA,2,NA,79,232,NA,NA,79,NA,157,NA,4,7
3707,Indirubin-3'-monoxime,277.28,C16H11N3O2,"InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H",C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O,FQCPPVRJPILDIK-UHFFFAOYSA-N,8,3.2,12,NA,NA,4,NA,13,NA,NA,830,NA,NA,277,NA,900,NA,NA,3,29
3712,Indole-3-carbinol,147.17,C9H9NO,"InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2",C1=CC=C2C(=C1)C(=CN2)CO,IVYPNXXAYMYVSP-UHFFFAOYSA-N,14,1.1,2,NA,NA,1,NA,8,NA,NA,114,NA,NA,57,NA,455,NA,NA,3,11
3715,Indomethacin,357.8,C19H16ClNO4,"InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)",CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,CGIGDMFJXJATDK-UHFFFAOYSA-N,16,4.3,122,16,4,28,NA,60,7,1,4358,571,143,1000,NA,2143,250,36,7,238
3718,Indoprofen,281.3,C17H15NO3,"InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)",CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O,RJMIEHBSYVWVIN-UHFFFAOYSA-N,14,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
3719,CID 3719,348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3",CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO,VEBVPUXQAPLADL-UHFFFAOYSA-N,5,0.2,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
3724,Iodixanol,1550.2,C35H44I6N6O15,"InChI=1S/C35H44I6N6O15/c1-13(52)46(30-26(38)20(32(59)42-3-15(54)9-48)24(36)21(27(30)39)33(60)43-4-16(55)10-49)7-19(58)8-47(14(2)53)31-28(40)22(34(61)44-5-17(56)11-50)25(37)23(29(31)41)35(62)45-6-18(57)12-51/h15-19,48-51,54-58H,3-12H2,1-2H3,(H,42,59)(H,43,60)(H,44,61)(H,45,62)",CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,NBQNWMBBSKPBAY-UHFFFAOYSA-N,14,-3.4,10,3,NA,2,NA,7,NA,1,578,173,NA,116,NA,404,NA,58,5,23
3727,Iodoacetamide,184.96,C2H4INO,"InChI=1S/C2H4INO/c3-1-2(4)5/h1H2,(H2,4,5)",C(C(=O)N)I,PGLTVOMIXTUURA-UHFFFAOYSA-N,13,-0.2,4,NA,NA,1,NA,2,NA,NA,235,NA,NA,59,NA,118,NA,NA,3,7
3729,Iofetamine,303.18,C12H18IN,"InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3",CC(C)NC(C)CC1=CC=C(C=C1)I,ISEHJSHTIVKELA-UHFFFAOYSA-N,9,3.6,11,12,NA,3,NA,3,3,6,757,826,NA,207,NA,207,207,413,6,38
3730,Iohexol,821.1,C19H26I3N3O9,"InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)",CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,NTHXOOBQLCIOLC-UHFFFAOYSA-N,14,-3,2,NA,1,NA,NA,1,1,NA,104,NA,52,NA,NA,52,52,NA,4,5
3735,Iopanoic acid,570.93,C11H12I3NO2,"InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)",CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O,OIRFJRBSRORBCM-UHFFFAOYSA-N,15,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
3738,Iotrolan,1626.2,C37H48I6N6O18,"InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)",CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I,XUHXFSYUBXNTHU-UHFFFAOYSA-N,10,-4.2,1,1,NA,NA,NA,NA,NA,NA,70,70,NA,NA,NA,NA,NA,NA,2,2
3744,3-Indolepropionic acid,189.21,C11H11NO2,"InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)",C1=CC=C2C(=C1)C(=CN2)CCC(=O)O,GOLXRNDWAUTYKT-UHFFFAOYSA-N,14,1.8,6,NA,NA,1,NA,2,NA,NA,419,NA,NA,70,NA,140,NA,NA,3,9
3746,Atrovent Hfa,332.5,C20H30NO3,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1",CC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,OEXHQOGQTVQTAT-UHFFFAOYSA-N,12,2.6,3,1,NA,2,NA,1,1,NA,171,57,NA,107,NA,57,54,NA,5,8
3747,Ipriflavone,280.3,C18H16O3,"InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3",CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3,SFBODOKJTYAUCM-UHFFFAOYSA-N,13,4,7,3,NA,NA,NA,5,NA,NA,460,197,NA,NA,NA,328,NA,NA,3,15
3748,Iproniazid,179.22,C9H13N3O,"InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)",CC(C)NNC(=O)C1=CC=NC=C1,NYMGNSNKLVNMIA-UHFFFAOYSA-N,14,0.4,1,NA,NA,2,NA,2,1,NA,61,NA,NA,122,NA,122,61,NA,4,6
3749,Irbesartan,428.5,C25H28N6O,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5,YOSHYTLCDANDAN-UHFFFAOYSA-N,16,4.1,NA,2,NA,NA,NA,2,NA,NA,NA,107,NA,NA,NA,107,NA,NA,2,4
3758,3-Isobutyl-1-methylxanthine,222.24,C10H14N4O2,"InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)",CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2,APIXJSLKIYYUKG-UHFFFAOYSA-N,12,1.5,6,3,NA,9,NA,19,NA,NA,301,151,NA,452,NA,954,NA,NA,4,37
3759,Isocarboxazid,231.25,C12H13N3O2,"InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)",CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2,XKFPYPQQHFEXRZ-UHFFFAOYSA-N,13,1.5,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,69,NA,138,69,NA,3,4
3763,Isoflurane,184.49,C3H2ClF5O,"InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H",C(C(F)(F)F)(OC(F)F)Cl,PIWKPBJCKXDKJR-UHFFFAOYSA-N,15,2.1,86,11,6,24,1,129,5,NA,3624,463,253,1011,42,5435,211,NA,7,262
3765,Isoguvacine,127.14,C6H9NO2,"InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)",C1CNCC=C1C(=O)O,KRVDMABBKYMBHG-UHFFFAOYSA-N,10,-2.5,3,NA,NA,2,NA,1,1,NA,215,NA,NA,143,NA,72,72,NA,4,7
3767,Isoniazid,137.14,C6H7N3O,"InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)",C1=CN=CC=C1C(=O)NN,QRXWMOHMRWLFEY-UHFFFAOYSA-N,16,-0.7,21,14,17,16,NA,19,6,1,787,525,637,600,NA,712,225,37,7,94
3772,4-Piperidinecarboxamide,128.169,C6H12N2O,"InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)",C1CNCCC1C(=O)N,DPBWFNDFMCCGGJ-UHFFFAOYSA-N,7,-1.4,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
3773,Isonipecotic acid,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)",C1CNCCC1C(=O)O,SRJOCJYGOFTFLH-UHFFFAOYSA-N,12,-3,1,NA,NA,1,NA,1,NA,NA,86,NA,NA,86,NA,86,NA,NA,3,3
3776,Isopropyl alcohol,60.1,C3H8O,"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3",CC(C)O,KFZMGEQAYNKOFK-UHFFFAOYSA-N,17,0.3,8,2,NA,3,NA,10,1,NA,408,102,NA,153,NA,510,51,NA,5,24
3779,Isoproterenol,211.26,C11H17NO3,"InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3",CC(C)NCC(C1=CC(=C(C=C1)O)O)O,JWZZKOKVBUJMES-UHFFFAOYSA-N,14,-0.6,57,6,4,22,NA,17,5,NA,2157,227,151,833,NA,643,189,NA,6,111
3783,Isoxsuprine,301.4,C18H23NO3,"InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3",CC(COC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,BMUKKTUHUDJSNZ-UHFFFAOYSA-N,11,2.8,1,1,NA,NA,NA,1,NA,NA,66,66,NA,NA,NA,66,NA,NA,3,3
3784,Isradipine,371.4,C19H21N3O5,"InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3",CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,HMJIYCCIJYRONP-UHFFFAOYSA-N,15,4.3,15,1,2,43,NA,20,7,NA,836,56,111,2396,NA,1114,390,NA,6,88
3792,Itopride,358.4,C20H26N2O4,"InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)",CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C=C2)OC)OC,QQQIECGTIMUVDS-UHFFFAOYSA-N,11,2.3,NA,NA,NA,3,1,NA,1,NA,NA,NA,NA,216,72,NA,72,NA,3,5
3793,Sporanox,705.6,C35H38Cl2N8O4,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3",CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,VHVPQPYKVGDNFY-UHFFFAOYSA-N,16,5.7,1,NA,NA,1,NA,1,NA,NA,43,NA,NA,43,NA,43,NA,NA,3,3
3794,Janex-1,297.31,C16H15N3O3,"InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-3-5-11(20)6-4-10/h3-9,20H,1-2H3,(H,17,18,19)",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)O)OC,HOZUXBLMYUPGPZ-UHFFFAOYSA-N,8,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
3795,"2-Bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol",376.2,C16H14BrN3O3,"InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)O)Br)OC,CBIAKDAYHRWZCU-UHFFFAOYSA-N,9,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
3797,3-[Benzyl(propan-2-yl)amino]-1-(naphthalen-2-yl)propan-1-one,331.4,C23H25NO,"InChI=1S/C23H25NO/c1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,18H,14-15,17H2,1-2H3",CC(C)N(CCC(=O)C1=CC2=CC=CC=C2C=C1)CC3=CC=CC=C3,JSASWRWALCMOQP-UHFFFAOYSA-N,7,5.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
3799,1-(2-Naphthalenyl)-2-propen-1-one,182.22,C13H10O,"InChI=1S/C13H10O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h2-9H,1H2",C=CC(=O)C1=CC2=CC=CC=C2C=C1,FOTCGZPFSUWZBN-UHFFFAOYSA-N,8,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
3800,"7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",709.7,C36H45BrN4O6,"InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)",CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,GQWYWHOHRVVHAP-UHFFFAOYSA-N,7,5.6,5,2,NA,1,NA,4,1,NA,330,132,NA,66,NA,264,66,NA,5,13
3801,Xkwqnwohlzafps-uhfffaoysa-,525.3,C25H27Cl4N4,"InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1",CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl,XKWQNWOHLZAFPS-UHFFFAOYSA-N,5,8.2,34,2,1,33,NA,55,3,NA,1754,103,52,1703,NA,2838,155,NA,6,128
3802,"8-Methyl-6-(4-methylpiperazin-1-yl)-11h-pyrido[2,3-b][1,4]benzodiazepine",307.4,C18H21N5,"InChI=1S/C18H21N5/c1-13-5-6-15-14(12-13)18(23-10-8-22(2)9-11-23)21-16-4-3-7-19-17(16)20-15/h3-7,12H,8-11H2,1-2H3,(H,19,20)",CC1=CC2=C(C=C1)NC3=C(C=CC=N3)N=C2N4CCN(CC4)C,MMCMKWDIEUZMQB-UHFFFAOYSA-N,8,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
3803,7-Amino-4-chloro-3-methoxyisocoumarin,225.63,C10H8ClNO3,"InChI=1S/C10H8ClNO3/c1-14-10-8(11)6-3-2-5(12)4-7(6)9(13)15-10/h2-4H,12H2,1H3",COC1=C(C2=C(C=C(C=C2)N)C(=O)O1)Cl,AMDGKLWVCUXONP-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3806,Juglone,174.15,C10H6O3,"InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H",C1=CC2=C(C(=O)C=CC2=O)C(=C1)O,KQPYUDDGWXQXHS-UHFFFAOYSA-N,12,1.9,15,NA,1,3,NA,11,1,NA,950,NA,63,190,NA,697,63,NA,5,31
3813,k-252a,467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)",CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-UHFFFAOYSA-N,9,2.8,32,3,2,18,NA,52,4,NA,1856,174,116,1044,NA,3016,232,NA,6,111
3814,"16-Hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid",453.4,C26H19N3O5,"InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)",CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O,AMSOPBXQXSAAAC-UHFFFAOYSA-N,2,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
3815,"6,7,12,13-Tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one",311.3,C20H13N3O,"InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)",C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5,MEXUTNIFSHFQRG-UHFFFAOYSA-N,10,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3819,Kamebakaurine,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3",CC1(CCC(C2(C1CC(C34C2CCC(C3O)C(=C)C4=O)O)CO)O)C,WHSUEVLJUHPROF-UHFFFAOYSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
3820,Kenpaullone,327.17,C16H11BrN2O,"InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)",C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)Br,QQUXFYAWXPMDOE-UHFFFAOYSA-N,9,3.3,2,NA,NA,5,NA,6,NA,NA,149,NA,NA,371,NA,446,NA,NA,3,13
3821,Ketamine,237.72,C13H16ClNO,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3",CNC1(CCCCC1=O)C2=CC=CC=C2Cl,YQEZLKZALYSWHR-UHFFFAOYSA-N,15,2.2,73,26,7,65,2,141,16,NA,2870,1022,275,2556,79,5544,629,NA,7,330
3822,Ketanserin,395.4,C22H22FN3O3,"InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)",C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O,FPCCSQOGAWCVBH-UHFFFAOYSA-N,14,2.6,21,14,1,26,NA,10,8,2,1047,698,50,1296,NA,498,399,100,7,82
3823,Ketoconazole,531.4,C26H28Cl2N4O4,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3",CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,XMAYWYJOQHXEEK-UHFFFAOYSA-N,16,4.3,12,5,NA,12,1,6,2,NA,545,227,NA,545,45,272,91,NA,6,38
3825,Ketoprofen,254.28,C16H14O3,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)",CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,DKYWVDODHFEZIM-UHFFFAOYSA-N,15,3.1,11,1,NA,2,NA,5,NA,1,562,51,NA,102,NA,255,NA,51,5,20
3826,Ketorolac,255.27,C15H13NO3,"InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)",C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O,OZWKMVRBQXNZKK-UHFFFAOYSA-N,14,1.9,2,1,NA,1,NA,2,NA,NA,100,50,NA,50,NA,100,NA,NA,4,6
3827,Ketotifen,309.4,C19H19NOS,"InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3",CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1,ZCVMWBYGMWKGHF-UHFFFAOYSA-N,15,3.2,NA,1,NA,NA,NA,2,NA,NA,NA,55,NA,NA,NA,110,NA,NA,2,3
3830,Kinetin,215.21,C10H9N5O,"InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)",C1=COC(=C1)CNC2=NC=NC3=C2NC=N3,QANMHLXAZMSUEX-UHFFFAOYSA-N,15,1,4,NA,4,5,NA,14,1,NA,211,NA,211,264,NA,738,53,NA,5,28
3840,Kojic acid,142.11,C6H6O4,"InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2",C1=C(OC=C(C1=O)O)CO,BEJNERDRQOWKJM-UHFFFAOYSA-N,14,-0.9,13,1,NA,5,NA,12,NA,NA,796,61,NA,306,NA,735,NA,NA,4,31
3844,KT 5720,537.6,C32H31N3O5,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)",CCCCCCOC(=O)C1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)C1(O2)C)CNC6=O)O,ZHEHVZXPFVXKEY-UHFFFAOYSA-N,8,5.1,7,1,NA,2,NA,5,NA,NA,439,63,NA,125,NA,314,NA,NA,4,15
3845,Kynurenic acid,189.17,C10H7NO3,"InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)",C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O,HCZHHEIFKROPDY-UHFFFAOYSA-N,12,1.3,93,38,69,58,1,199,11,3,4787,1956,3552,2986,51,10244,566,154,8,472
3857,2-Amino-3-phosphonopropionic acid,169.07,C3H8NO5P,"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)",C(C(C(=O)O)N)P(=O)(O)O,LBTABPSJONFLPO-UHFFFAOYSA-N,12,-5.2,6,1,NA,3,NA,9,NA,NA,380,63,NA,190,NA,570,NA,NA,4,19
3862,Mimosine,198.18,C8H10N2O4,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)",C1=CN(C=C(C1=O)O)CC(C(=O)O)N,WZNJWVWKTVETCG-UHFFFAOYSA-N,7,-3.5,2,NA,1,NA,NA,4,NA,NA,132,NA,66,NA,NA,265,NA,NA,3,7
3864,Name,233.23,C7H15N5O4,"InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)",COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N,KCWZGJVSDFYRIX-UHFFFAOYSA-N,2,-1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
3869,Labetalol,328.4,C19H24N2O3,"InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)",CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O,SGUAFYQXFOLMHL-UHFFFAOYSA-N,15,3.1,NA,2,NA,NA,NA,NA,NA,1,NA,105,NA,NA,NA,NA,NA,52,2,3
3872,4-O-Hexopyranosylhex-2-ulofuranose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2",C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O,JCQLYHFGKNRPGE-UHFFFAOYSA-N,7,-4.3,7,6,2,18,1,9,6,NA,345,296,99,888,49,444,296,NA,7,49
3878,Lamotrigine,256.089,C9H7Cl2N5,"InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)",C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,PYZRQGJRPPTADH-UHFFFAOYSA-N,16,1.4,31,36,9,27,3,52,8,2,1415,1643,411,1232,137,2374,365,91,8,168
3883,Lansoprazole,369.4,C16H14F3N3O2S,"InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)",CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,MJIHNNLFOKEZEW-UHFFFAOYSA-N,14,2.8,11,9,NA,2,NA,6,NA,1,564,462,NA,103,NA,308,NA,51,5,29
3884,Lapachol,242.27,C15H14O3,"InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3",CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C,CWPGNVFCJOPXFB-UHFFFAOYSA-N,12,2.8,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
3885,beta-Lapachone,242.27,C15H14O3,"InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3",CC1(CCC2=C(O1)C3=CC=CC=C3C(=O)C2=O)C,QZPQTZZNNJUOLS-UHFFFAOYSA-N,10,2.2,2,NA,2,3,NA,5,NA,NA,124,NA,124,186,NA,310,NA,NA,4,12
3893,Lauric acid,200.32,C12H24O2,"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)",CCCCCCCCCCCC(=O)O,POULHZVOKOAJMA-UHFFFAOYSA-N,17,4.2,8,1,NA,4,NA,4,1,NA,455,57,NA,227,NA,227,57,NA,5,18
3894,Lavendustin A,381.4,C21H19NO6,"InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)",C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O,ULTTYPMRMMDONC-UHFFFAOYSA-N,9,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
3896,Lavendustin c,275.26,C14H13NO5,"InChI=1S/C14H13NO5/c16-10-2-4-12(17)8(5-10)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-6,15-18H,7H2,(H,19,20)",C1=CC(=C(C=C1NCC2=C(C=CC(=C2)O)O)C(=O)O)O,LULATDWLDJOKCX-UHFFFAOYSA-N,9,2.4,9,NA,1,3,NA,7,NA,NA,548,NA,61,183,NA,427,NA,NA,4,20
3899,Leflunomide,270.21,C12H9F3N2O2,"InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)",CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F,VHOGYURTWQBHIL-UHFFFAOYSA-N,15,2.5,1,NA,NA,1,NA,2,NA,NA,51,NA,NA,51,NA,102,NA,NA,3,4
3902,Letrozole,285.3,C17H11N5,"InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H",C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,HPJKCIUCZWXJDR-UHFFFAOYSA-N,16,2.7,8,2,NA,1,NA,4,NA,NA,393,98,NA,49,NA,197,NA,NA,4,15
3903,[Leu]enkephalin,555.6,C28H37N5O7,"InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)",CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N,URLZCHNOLZSCCA-UHFFFAOYSA-N,7,-2.3,4,NA,NA,NA,NA,NA,NA,NA,268,NA,NA,NA,NA,NA,NA,NA,1,4
3922,"6-(1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid",363.5,C24H29NO2,"InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)",CC1=CC2=C(C=C1C3(CC3)C4=NC=C(C=C4)C(=O)O)C(CCC2(C)C)(C)C,SLXTWXQUEZSSTJ-UHFFFAOYSA-N,9,6.1,1,NA,NA,1,NA,NA,NA,NA,74,NA,NA,74,NA,NA,NA,NA,2,2
3925,"2-[(2,6-Dimethylphenyl)amino]-N,N,N-triethyl-2-oxoethanaminium",263.4,C16H27N2O,"InChI=1S/C16H26N2O/c1-6-18(7-2,8-3)12-15(19)17-16-13(4)10-9-11-14(16)5/h9-11H,6-8,12H2,1-5H3/p+1",CC[N+](CC)(CC)CC(=O)NC1=C(C=CC=C1C)C,PYEBKOFMWAMBFV-UHFFFAOYSA-O,8,2.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,69,NA,69,69,NA,3,3
3931,"9,12-Octadecadienoic acid",280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)",CCCCCC=CCC=CCCCCCCCC(=O)O,OYHQOLUKZRVURQ-UHFFFAOYSA-N,6,6.8,4,1,NA,1,NA,2,NA,NA,277,69,NA,69,NA,139,NA,NA,4,8
3932,Linopirdine,391.5,C26H21N3O,"InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2",C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5,YEJCDKJIEMIWRQ-UHFFFAOYSA-N,11,4.1,19,6,NA,NA,NA,5,NA,NA,1333,421,NA,NA,NA,351,NA,NA,3,30
3945,Inflatine,337.5,C22H27NO2,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3",CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O,MXYUKLILVYORSK-UHFFFAOYSA-N,10,3.8,3,NA,1,4,NA,3,NA,NA,202,NA,67,269,NA,202,NA,NA,4,11
3948,Lomefloxacin,351.35,C17H19F2N3O3,"InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)",CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNC(C3)C)F)C(=O)O,ZEKZLJVOYLTDKK-UHFFFAOYSA-N,14,-0.8,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
3949,Lomerizine,468.5,C27H30F2N2O3,"InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3",COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC,JQSAYKKFZOSZGJ-UHFFFAOYSA-N,10,4.9,1,2,NA,1,NA,1,NA,NA,78,157,NA,74,NA,74,NA,NA,4,5
3950,Lomustine,233.69,C9H16ClN3O2,"InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)",C1CCC(CC1)NC(=O)N(CCCl)N=O,GQYIWUVLTXOXAJ-UHFFFAOYSA-N,14,2.8,NA,3,NA,NA,NA,1,NA,NA,NA,155,NA,NA,NA,52,NA,NA,2,4
3955,Loperamide,477,C29H33ClN2O2,"InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3",CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,RDOIQAHITMMDAJ-UHFFFAOYSA-N,16,5,5,1,NA,3,NA,10,NA,NA,267,53,NA,160,NA,535,NA,NA,4,19
3958,Lorazepam,321.2,C15H10Cl2N2O2,"InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)",C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,DIWRORZWFLOCLC-UHFFFAOYSA-N,14,2.4,26,62,1,7,2,12,12,7,1280,3051,49,344,98,591,591,344,8,129
3960,Lorglumide,459.4,C22H32Cl2N2O4,"InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)",CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl,IEKOTSCYBBDIJC-UHFFFAOYSA-N,11,5.5,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
3961,Losartan,422.9,C22H23ClN6O,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl,PSIFNNKUMBGKDQ-UHFFFAOYSA-N,16,4.3,27,17,1,9,NA,20,2,NA,1170,737,43,390,NA,867,87,NA,6,76
3962,Monacolin K,404.5,C24H36O5,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3",CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C,PCZOHLXUXFIOCF-UHFFFAOYSA-N,8,4.3,3,1,NA,1,NA,1,NA,NA,207,69,NA,69,NA,69,NA,NA,4,6
3964,Loxapine,327.8,C18H18ClN3O,"InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,XJGVXQDUIWGIRW-UHFFFAOYSA-N,15,3.1,4,8,2,3,2,2,1,NA,253,506,126,190,126,126,79,NA,7,22
3965,Loxoprofen,246.3,C15H18O3,"InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)",CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)O,YMBXTVYHTMGZDW-UHFFFAOYSA-N,14,2.4,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
3966,(-)-Sparteine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2",C1CCN2CC3CC(C2C1)CN4C3CCCC4,SLRCCWJSBJZJBV-UHFFFAOYSA-N,8,2.5,1,NA,NA,7,NA,8,2,1,73,NA,NA,464,NA,581,133,66,5,19
3968,"p-Cresol, 2,6-di-tert-butyl-alpha-(ethylamino)-",263.4,C17H29NO,"InChI=1S/C17H29NO/c1-8-18-11-12-9-13(16(2,3)4)15(19)14(10-12)17(5,6)7/h9-10,18-19H,8,11H2,1-7H3",CCNCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,WQNYIWJBDGLKEB-UHFFFAOYSA-N,7,4.6,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,82,NA,247,NA,NA,2,4
3969,Tomelukast,318.37,C16H22N4O3,"InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)",CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2,MWYHLEQJTQJHSS-UHFFFAOYSA-N,13,3.7,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
3971,2-Piperazinyl-8-phenyl-4H-1-benzopyran-4-one,306.4,C19H18N2O2,"InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2",C1CN(CCN1)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4,NGAGMBNBKCDCDJ-UHFFFAOYSA-N,7,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
3973,2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one,307.3,C19H17NO3,"InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2",C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4,CZQHHVNHHHRRDU-UHFFFAOYSA-N,10,3.1,152,14,2,101,NA,185,15,NA,6529,601,86,4338,NA,7946,644,NA,6,469
3976,"6-Anilino-5,8-quinolinedione",250.25,C15H10N2O2,"InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H",C1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)C=CC=N3,GXIJYWUWLNHKNW-UHFFFAOYSA-N,10,2.5,1,NA,NA,NA,NA,3,NA,NA,66,NA,NA,NA,NA,198,NA,NA,2,4
3984,2-[(3-Hexadecoxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium,482.7,C24H53NO6P,"InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/p+1",CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)O,VLBPIWYTPAXCFJ-UHFFFAOYSA-O,2,6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
3988,(2-Hydroxy-3-phosphonooxypropyl) octadec-9-enoate,436.5,C21H41O7P,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)",CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)O,WRGQSWVCFNIUNZ-UHFFFAOYSA-N,4,5.2,28,2,1,4,NA,38,NA,NA,1380,99,49,197,NA,1873,NA,NA,5,73
3994,4-(Dimethylamino)-n-[7-(hydroxyamino)-7-oxoheptyl]benzamide,307.39,C16H25N3O3,"InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,22H,3-7,12H2,1-2H3,(H,17,21)(H,18,20)",CN(C)C1=CC=C(C=C1)C(=O)NCCCCCCC(=O)NO,MXWDSZWTBOCWBK-UHFFFAOYSA-N,9,1.7,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,NA,NA,NA,NA,NA,1,2
4004,Malathion,330.4,C10H19O6PS2,"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3",CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,JXSJBGJIGXNWCI-UHFFFAOYSA-N,17,2.4,4,NA,NA,5,NA,4,1,NA,211,NA,NA,263,NA,211,53,NA,4,14
4008,Manidipine,610.7,C35H38N4O6,"InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3",CC1=C(C(C(=C(N1)C)C(=O)OCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC,ANEBWFXPVPTEET-UHFFFAOYSA-N,14,5.6,NA,NA,NA,1,1,NA,2,NA,NA,NA,NA,77,66,NA,133,NA,3,4
4011,Maprotiline,277.4,C20H23N,"InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3",CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24,QSLMDECMDJKHMQ-UHFFFAOYSA-N,13,4.6,4,4,2,4,NA,1,3,NA,233,233,117,233,NA,58,216,NA,6,18
4016,H-DL-Xiile-DL-Asn-DL-Leu-DL-Lys-DL-Ala-DL-Leu-DL-Ala-DL-Ala-DL-Leu-DL-Ala-DL-Lys-DL-Lys-DL-xiIle-DL-Leu-NH2,1478.9,C70H131N19O15,"InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)",CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CC(C)C)C(=O)N)N,MASXKPLGZRMBJF-UHFFFAOYSA-N,7,1,3,NA,NA,NA,NA,4,NA,NA,189,NA,NA,NA,NA,252,NA,NA,2,7
4020,Mazindol,284.74,C16H13ClN2O,"InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2",C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O,ZPXSCAKFGYXMGA-UHFFFAOYSA-N,16,2.2,6,1,6,52,2,13,32,2,365,61,365,3162,122,791,1946,122,8,114
4021,Edaravone,174.2,C10H10N2O,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3",CC1=NN(C(=O)C1)C2=CC=CC=C2,QELUYTUMUWHWMC-UHFFFAOYSA-N,15,1.3,31,5,2,21,NA,72,2,NA,1710,276,110,1159,NA,3972,110,NA,6,133
4022,(4-(m-Chlorophenylcarbamoyloxy)-2-butynyl)trimethylammonium,281.76,C14H18ClN2O2,"InChI=1S/C14H17ClN2O2/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13/h6-8,11H,9-10H2,1-3H3/p+1",C[N+](C)(C)CC#CCOC(=O)NC1=CC(=CC=C1)Cl,DDKOMKXCUXCQBS-UHFFFAOYSA-O,7,2.7,5,1,NA,NA,NA,1,NA,NA,339,68,NA,NA,NA,68,NA,NA,3,7
4024,N-(2-Phenylcyclopentyl)-1-azacyclotridecen-2-amine,340.5,C23H36N2,"InChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)",C1CCCCCC(=NCCCCC1)NC2CCCC2C3=CC=CC=C3,RTRIXVOSRYRSBP-UHFFFAOYSA-N,4,6.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
4026,MDL-72527 free base,192.3,C12H20N2,"InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2",C=C=CCNCCCCNCC=C=C,IKSQCMLJDHRWOA-UHFFFAOYSA-N,8,0.6,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,380,NA,NA,1,5
4027,CA-074 methyl ester,397.5,C19H31N3O6,"InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)",CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)OC,XGWSRLSPWIEMLQ-UHFFFAOYSA-N,4,1.2,7,NA,NA,NA,NA,3,2,NA,502,NA,NA,NA,NA,215,143,NA,3,12
4030,Mebendazole,295.29,C16H13N3O3,"InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)",COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3,OPXLLQIJSORQAM-UHFFFAOYSA-N,16,2.8,1,1,NA,1,NA,NA,1,NA,53,53,NA,53,NA,NA,53,NA,4,4
4032,Mecamylamine,167.29,C11H21N,"InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3",CC1(C2CCC(C2)C1(C)NC)C,IMYZQPCYWPFTAG-UHFFFAOYSA-N,14,2.6,98,13,1,29,NA,28,6,NA,5207,691,53,1541,NA,1488,319,NA,6,175
4033,Mechlorethamine,156.05,C5H11Cl2N,"InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3",CN(CCCl)CCCl,HAWPXGHAZFHHAD-UHFFFAOYSA-N,16,0.9,3,1,NA,1,NA,2,NA,NA,149,50,NA,50,NA,99,NA,NA,4,7
4034,Meclizine,390.9,C25H27ClN2,"InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl,OCJYIGYOJCODJL-UHFFFAOYSA-N,14,5.8,12,5,3,16,NA,7,5,1,756,315,189,1008,NA,441,315,63,7,49
4037,Meclofenamic acid,296.1,C14H11Cl2NO2,"InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)",CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl,SBDNJUWAMKYJOX-UHFFFAOYSA-N,13,5.2,7,3,NA,3,NA,3,2,2,450,193,NA,193,NA,193,129,129,6,20
4039,Meclofenoxate,257.709,C12H16ClNO3,"InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3",CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl,XZTYGFHCIAKPGJ-UHFFFAOYSA-N,13,2.5,14,7,NA,3,NA,1,NA,NA,947,473,NA,203,NA,68,NA,NA,4,25
4041,Medazepam,270.75,C16H15ClN2,"InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3",CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,YLCXGBZIZBEVPZ-UHFFFAOYSA-N,14,4.4,NA,NA,1,1,NA,2,NA,NA,NA,NA,91,72,NA,143,NA,NA,3,4
4044,Mefenamic acid,241.28,C15H15NO2,"InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)",CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C,HYYBABOKPJLUIN-UHFFFAOYSA-N,15,5.1,7,1,1,2,NA,4,NA,NA,402,57,57,115,NA,230,NA,NA,5,15
4046,Mefloquine,378.31,C17H16F6N2O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2",C1CCNC(C1)C(C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,XEEQGYMUWCZPDN-UHFFFAOYSA-N,16,3.6,2,5,NA,2,NA,7,2,NA,101,252,NA,101,NA,353,101,NA,5,18
4054,Memantine,179.3,C12H21N,"InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3",CC12CC3CC(C1)(CC(C3)(C2)N)C,BUGYDGFZZOZRHP-UHFFFAOYSA-N,16,3.3,1545,879,34,189,7,409,54,70,74562,42421,1642,9121,338,19738,2606,3381,8,3187
4055,Menadione,172.18,C11H8O2,"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3",CC1=CC(=O)C2=CC=CC=C2C1=O,MJVAVZPDRWSRRC-UHFFFAOYSA-N,15,2.2,20,NA,2,13,NA,38,3,NA,1047,NA,105,681,NA,1990,157,NA,5,76
4056,Vitamin K2,444.6,C31H40O2,"InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3",CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,DKHGMERMDICWDU-UHFFFAOYSA-N,13,8.9,10,1,NA,8,NA,4,NA,NA,593,59,NA,474,NA,237,NA,NA,4,23
4058,Meperidine,247.33,C15H21NO2,"InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,XADCESSVHJOZHK-UHFFFAOYSA-N,15,2.5,3,4,NA,17,5,5,15,NA,144,192,NA,818,240,240,721,NA,6,49
4059,Mephenesin,182.22,C10H14O3,"InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3",CC1=CC=CC=C1OCC(CO)O,JWDYCNIAQWPBHD-UHFFFAOYSA-N,14,1.4,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,128,NA,NA,128,NA,2,4
4060,Mephenytoin,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)",CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2,GMHKMTDVRCWUDX-UHFFFAOYSA-N,15,1.5,1,NA,1,3,NA,NA,NA,NA,65,NA,65,196,NA,NA,NA,NA,3,5
4062,Mepivacaine,246.35,C15H22N2O,"InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)",CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2C,INWLQCZOYSRPNW-UHFFFAOYSA-N,13,1.9,1,NA,NA,NA,NA,2,2,NA,55,NA,NA,NA,NA,110,110,NA,3,5
4064,Meprobamate,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)",CCCC(C)(COC(=O)N)COC(=O)N,NPPQSCRMBWNHMW-UHFFFAOYSA-N,15,0.7,4,2,1,3,NA,4,1,NA,227,114,57,170,NA,227,57,NA,6,15
4075,Mesalamine,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)",C1=CC(=C(C=C1N)C(=O)O)O,KBOPZPXVLCULAV-UHFFFAOYSA-N,15,1.3,1,NA,NA,1,NA,1,NA,NA,47,NA,NA,47,NA,47,NA,NA,3,3
4076,Mescaline,211.26,C11H17NO3,"InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3",COC1=CC(=CC(=C1OC)OC)CCN,RHCSKNNOAZULRK-UHFFFAOYSA-N,15,0.7,NA,NA,NA,NA,1,2,NA,NA,NA,NA,NA,NA,65,130,NA,NA,2,3
4078,Mesoridazine,386.6,C21H26N2OS2,"InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C,SLVMESMUVMCQIY-UHFFFAOYSA-N,15,4.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,1,1
4081,[3H]Mesulergine,361.5,C19H27N3O2S,"InChI=1S/C19H27N3O2S/c1-20(2)25(23,24)12-13-8-16-15-6-5-7-17-19(15)14(11-22(17)4)9-18(16)21(3)10-13/h5-7,11,13,16,18H,8-10,12H2,1-4H3",CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CS(=O)(=O)N(C)C,WYCMFCPHWDZHMR-UHFFFAOYSA-N,5,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
4091,Metformin,129.16,C4H11N5,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",CN(C)C(=N)N=C(N)N,XZWYZXLIPXDOLR-UHFFFAOYSA-N,15,-1.3,144,102,21,68,NA,150,14,NA,5238,3710,764,2473,NA,5456,509,NA,6,499
4093,Methacrylic acid,86.09,C4H6O2,"InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)",CC(=C)C(=O)O,CERQOIWHTDAKMF-UHFFFAOYSA-N,13,0.9,5,NA,1,4,NA,5,2,1,286,NA,57,215,NA,268,107,54,6,18
4095,Methadone,309.4,C21H27NO,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,USSIQXCVUWKGNF-UHFFFAOYSA-N,15,3.9,7,7,3,3,NA,6,2,NA,290,290,124,124,NA,248,83,NA,6,28
4096,Methamidophos,141.13,C2H8NO2PS,"InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)",COP(=O)(N)SC,NNKVPIKMPCQWCG-UHFFFAOYSA-N,15,-0.9,2,NA,NA,NA,NA,1,NA,NA,132,NA,NA,NA,NA,66,NA,NA,2,3
4100,Methazolamide,236.3,C5H8N4O3S2,"InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)",CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C,FLOSMHQXBMRNHR-UHFFFAOYSA-N,15,0.1,3,NA,1,NA,NA,2,NA,NA,196,NA,65,NA,NA,130,NA,NA,3,6
4101,Methenamine,140.19,C6H12N4,InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2,C1N2CN3CN1CN(C2)C3,VKYKSIONXSXAKP-UHFFFAOYSA-N,17,0.3,57,22,1,NA,NA,6,1,1,3149,1215,55,NA,NA,331,55,55,6,88
4106,Methiothepin,356.6,C20H24N2S2,"InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3",CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC,RLJFTICUTYVZDG-UHFFFAOYSA-N,13,4.2,1,1,NA,NA,NA,1,NA,NA,63,87,NA,NA,NA,63,NA,NA,3,3
4108,Methoctramine,582.9,C36H62N4O2,"InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3",COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC,RPMBYDYUVKEZJA-UHFFFAOYSA-N,9,6.8,13,2,NA,2,NA,1,1,NA,830,128,NA,128,NA,64,64,NA,5,19
4109,Methomyl,162.21,C5H10N2O2S,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)",CC(=NOC(=O)NC)SC,UHXUZOCRWCRNSJ-UHFFFAOYSA-N,15,0.6,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,65,NA,196,NA,NA,2,4
4113,O-Methylhydroxylamine,47.057,CH5NO,"InChI=1S/CH5NO/c1-3-2/h2H2,1H3",CON,GMPKIPWJBDOURN-UHFFFAOYSA-N,13,-0.7,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
4114,Methoxsalen,216.19,C12H8O4,"InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3",COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,QXKHYNVANLEOEG-UHFFFAOYSA-N,16,1.9,5,NA,NA,2,NA,3,NA,NA,261,NA,NA,104,NA,156,NA,NA,3,10
4115,Methoxychlor,345.6,C16H15Cl3O2,"InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3",COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,IAKOZHOLGAGEJT-UHFFFAOYSA-N,16,5.1,2,NA,NA,3,NA,2,NA,1,129,NA,NA,193,NA,129,NA,64,4,8
4116,Methoxyflurane,164.96,C3H4Cl2F2O,"InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3",COC(C(Cl)Cl)(F)F,RFKMCNOHBTXSMU-UHFFFAOYSA-N,13,2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,119,NA,NA,1,2
4120,Pamine,318.4,C18H24NO4,"InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1",C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,LZCOQTDXKCNBEE-UHFFFAOYSA-N,13,1.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
4122,Nocodazole,301.32,C14H11N3O3S,"InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)",COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3,KYRVNWMVYQXFEU-UHFFFAOYSA-N,13,2.8,20,3,1,13,NA,27,NA,NA,1073,161,54,698,NA,1449,NA,NA,5,64
4125,"1-[Fluoro(methoxy)phosphoryl]icosa-5,8,11,14-tetraene",370.5,C21H36FO2P,"InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3",CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F,KWKZCGMJGHHOKJ-UHFFFAOYSA-N,2,6.9,4,NA,NA,1,NA,1,NA,1,297,NA,NA,74,NA,74,NA,74,4,7
4130,Methyl parathion,263.21,C8H10NO5PS,"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3",COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],RLBIQVVOMOPOHC-UHFFFAOYSA-N,15,2.9,1,NA,NA,2,NA,2,NA,NA,61,NA,NA,121,NA,121,NA,NA,3,5
4133,Methyl salicylate,152.15,C8H8O3,"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3",COC(=O)C1=CC=CC=C1O,OSWPMRLSEDHDFF-UHFFFAOYSA-N,16,2.3,3,NA,NA,NA,NA,2,NA,NA,186,NA,NA,NA,NA,124,NA,NA,2,5
4135,"Benzyldimethyl(2-(2-((4-(1,1,3,3-tetramethylbutyl)-o-tolyl)oxy)ethoxy)ethyl)ammonium",426.7,C28H44NO2,"InChI=1S/C28H44NO2/c1-23-20-25(28(5,6)22-27(2,3)4)14-15-26(23)31-19-18-30-17-16-29(7,8)21-24-12-10-9-11-13-24/h9-15,20H,16-19,21-22H2,1-8H3/q+1",CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2,UQOOPIMXBSPVJI-UHFFFAOYSA-N,8,7.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
4136,N-Methylcarbamylcholine,161.22,C7H17N2O2,"InChI=1S/C7H16N2O2/c1-8-7(10)11-6-5-9(2,3)4/h5-6H2,1-4H3/p+1",CNC(=O)OCC[N+](C)(C)C,YAUZNKLMKRQDAM-UHFFFAOYSA-O,8,0,1,NA,NA,2,NA,1,NA,NA,82,NA,NA,165,NA,82,NA,NA,3,4
4138,3-Hydroxy-alpha-methyl-DL-tyrosine,211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)",CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N,CJCSPKMFHVPWAR-UHFFFAOYSA-N,14,-1.9,5,1,1,25,2,3,19,NA,283,57,57,1414,113,170,1075,NA,7,56
4139,Methylene Blue cation,284.4,C16H18N3S,"InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1",CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2,RBTBFTRPCNLSDE-UHFFFAOYSA-N,11,2.2,104,13,8,23,NA,99,3,1,4504,563,346,996,NA,4288,130,43,7,251
4156,Methyl methanesulfonate,110.13,C2H6O3S,"InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3",COS(=O)(=O)C,MBABOKRGFJTBAE-UHFFFAOYSA-N,15,-0.4,6,NA,2,NA,NA,9,NA,NA,324,NA,108,NA,NA,485,NA,NA,3,17
4158,Methylphenidate,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3",COC(=O)C(C1CCCCN1)C2=CC=CC=C2,DUGOZIWVEXMGBE-UHFFFAOYSA-N,15,0.2,53,59,9,119,2,43,24,3,2344,2610,398,5263,88,1902,1062,133,8,312
4160,"Androst-4-en-3-one, 17-hydroxy-17-methyl-, (17beta)-",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3",CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C,GCKMFJBGXUYNAG-UHFFFAOYSA-N,6,3.4,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
4164,Metiazinic acid,271.3,C15H13NO2S,"InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)",CN1C2=CC=CC=C2SC3=C1C=C(C=C3)CC(=O)O,LMINNBXUMGNKMM-UHFFFAOYSA-N,9,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
4167,Metixene,309.5,C20H23NS,"InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3",CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24,MJFJKKXQDNNUJF-UHFFFAOYSA-N,13,4.9,NA,NA,NA,7,1,1,7,NA,NA,NA,NA,556,89,79,556,NA,4,16
4168,Metoclopramide,299.79,C14H22ClN3O2,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)",CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,TTWJBBZEZQICBI-UHFFFAOYSA-N,15,2.6,9,5,4,37,19,5,74,2,418,232,186,1719,883,232,3438,93,8,155
4169,Metolachlor,283.79,C15H22ClNO2,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C,WVQBLGZPHOPPFO-UHFFFAOYSA-N,16,3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,2,2
4171,Metoprolol,267.36,C15H25NO3,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",CC(C)NCC(COC1=CC=C(C=C1)CCOC)O,IUBSYMUCCVWXPE-UHFFFAOYSA-N,15,1.9,7,4,2,10,NA,6,3,NA,319,183,91,456,NA,274,137,NA,6,32
4173,Metronidazole,171.15,C6H9N3O3,"InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3",CC1=NC=C(N1CCO)[N+](=O)[O-],VAOCPAMSLUNLGC-UHFFFAOYSA-N,18,0,6,4,NA,2,NA,6,2,NA,234,156,NA,78,NA,234,78,NA,5,20
4174,Metyrapone,226.27,C14H14N2O,"InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3",CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2,FJLBFSROUSIWMA-UHFFFAOYSA-N,15,2,2,2,NA,NA,NA,7,1,NA,105,105,NA,NA,NA,369,53,NA,4,12
4178,Mexiletine,179.26,C11H17NO,"InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3",CC1=C(C(=CC=C1)C)OCC(C)N,VLPIATFUUWWMKC-UHFFFAOYSA-N,14,2.1,1,1,NA,2,NA,5,NA,NA,54,77,NA,108,NA,271,NA,NA,4,9
4179,CID 4179,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3",CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)C=CC=CC8=CC=CC=C8,DLEDLHFNQDHEOJ-UHFFFAOYSA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
4184,Mianserin,264.4,C18H20N2,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42,UEQUQVLFIPOEMF-UHFFFAOYSA-N,15,3.4,8,13,NA,12,3,NA,15,NA,441,717,NA,662,165,NA,827,NA,5,51
4189,Miconazole,416.1,C18H14Cl4N2O,"InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2",C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,BYBLEWFAAKGYCD-UHFFFAOYSA-N,14,5.3,5,1,NA,1,NA,1,NA,NA,264,53,NA,53,NA,53,NA,NA,4,8
4192,Midazolam,325.8,C18H13ClFN3,"InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3",CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,DDLIGBOFAVUZHB-UHFFFAOYSA-N,15,2.5,19,16,3,7,NA,52,4,1,792,667,125,292,NA,2167,167,42,7,102
4195,Midodrine,254.28,C12H18N2O4,"InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)",COC1=CC(=C(C=C1)OC)C(CNC(=O)CN)O,PTKSEFOSCHHMPD-UHFFFAOYSA-N,13,-0.6,2,6,NA,43,NA,13,11,4,119,358,NA,2567,NA,776,657,239,6,79
4196,"11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",429.6,C29H35NO2,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3",CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)O,VKHAHZOOUSRJNA-UHFFFAOYSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
4197,Milrinone,211.22,C12H9N3O,"InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)",CC1=C(C=C(C(=O)N1)C#N)C2=CC=NC=C2,PZRHRDRVRGEVNW-UHFFFAOYSA-N,15,0,3,1,NA,NA,NA,3,NA,NA,160,53,NA,NA,NA,160,NA,NA,3,7
4199,Minaprine,298.4,C17H22N4O,"InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)",CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3,LDMWSLGGVTVJPG-UHFFFAOYSA-N,14,2,2,1,NA,NA,NA,NA,NA,NA,151,75,NA,NA,NA,NA,NA,NA,2,3
4201,Minoxidil,209.25,C9H15N5O,"InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2",C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O,ZIMGGGWCDYVHOY-UHFFFAOYSA-N,16,1.2,3,1,2,NA,NA,2,NA,NA,159,53,106,NA,NA,106,NA,NA,4,8
4205,Mirtazapine,265.35,C17H19N3,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,RONZAEMNMFQXRA-UHFFFAOYSA-N,14,3.3,24,43,4,27,5,7,14,NA,1237,2215,206,1391,258,361,721,NA,7,124
4211,Mitotane,320,C14H10Cl4,"InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H",C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,JWBOIMRXGHLCPP-UHFFFAOYSA-N,16,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,1,1
4212,Mitoxantrone,444.5,C22H28N4O6,"InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2",C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO,KKZJGLLVHKMTCM-UHFFFAOYSA-N,15,1,5,2,NA,NA,NA,17,1,NA,228,91,NA,NA,NA,776,46,NA,4,25
4216,"1-((5-Iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane",416.3,C15H17IN2O2S,"InChI=1S/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2",C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I,GEHJIACZUFWBTK-UHFFFAOYSA-N,9,2.7,1,1,NA,NA,NA,NA,NA,NA,66,66,NA,NA,NA,NA,NA,NA,2,2
4235,Moclobemide,268.74,C13H17ClN2O2,"InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)",C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl,YHXISWVBGDMDLQ-UHFFFAOYSA-N,15,1.5,18,15,1,30,NA,8,8,NA,1045,871,58,1742,NA,465,465,NA,6,80
4236,Modafinil,273.4,C15H15NO2S,"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)",C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N,YFGHCGITMMYXAQ-UHFFFAOYSA-N,16,1.7,17,29,4,61,3,24,14,9,912,1555,214,3271,161,1287,751,483,8,161
4237,Mofezolac,339.3,C19H17NO5,"InChI=1S/C19H17NO5/c1-23-14-7-3-12(4-8-14)18-16(11-17(21)22)25-20-19(18)13-5-9-15(24-2)10-6-13/h3-10H,11H2,1-2H3,(H,21,22)",COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=O)O,DJEIHHYCDCTAAH-UHFFFAOYSA-N,12,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
4239,N-[3-(4-Morpholinyl)-5-oxadiazol-3-iumyl]carbamic acid ethyl ester,243.24,C9H15N4O4,"InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3/p+1",CCOC(=O)NC1=C[N+](=NO1)N2CCOCC2,XLFWDASMENKTKL-UHFFFAOYSA-O,8,1,NA,NA,NA,6,NA,3,2,NA,NA,NA,NA,358,NA,179,119,NA,3,11
4243,Monensin A,670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)",CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-UHFFFAOYSA-N,13,4.2,19,NA,1,2,NA,9,1,NA,984,NA,52,104,NA,466,52,NA,5,32
4247,Dansylcadaverine,335.5,C17H25N3O2S,"InChI=1S/C17H25N3O2S/c1-20(2)16-10-6-9-15-14(16)8-7-11-17(15)23(21,22)19-13-5-3-4-12-18/h6-11,19H,3-5,12-13,18H2,1-2H3",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCN,MLEBFEHOJICQQS-UHFFFAOYSA-N,7,2.5,5,NA,1,1,NA,13,1,NA,295,NA,59,59,NA,766,59,NA,5,21
4249,Moperone,355.4,C22H26FNO2,"InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3",CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O,AGAHNABIDCTLHW-UHFFFAOYSA-N,9,3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
4261,Entinostat,376.4,C21H20N4O3,"InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)",C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3,INVTYAOGFAGBOE-UHFFFAOYSA-N,13,2,1,3,NA,2,NA,14,1,NA,59,176,NA,117,NA,820,59,NA,5,21
4266,Muscimol,114.1,C4H6N2O2,"InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7)",C1=C(ONC1=O)CN,ZJQHPWUVQPJPQT-UHFFFAOYSA-N,15,-1.4,22,5,14,45,3,28,22,NA,1099,250,699,2248,150,1399,1099,NA,7,139
4274,Tetrofosmin,382.5,C18H40O4P2,"InChI=1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3",CCOCCP(CCOCC)CCP(CCOCC)CCOCC,QCWJONLQSHEGEJ-UHFFFAOYSA-N,10,0.5,NA,NA,2,2,NA,NA,NA,NA,NA,NA,119,119,NA,NA,NA,NA,2,4
4276,Myristicin,192.21,C11H12O3,"InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3",COC1=CC(=CC2=C1OCO2)CC=C,BNWJOHGLIBDBOB-UHFFFAOYSA-N,15,2.9,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
4282,"N1,N11-Bis(ethyl)norspermine",244.42,C13H32N4,"InChI=1S/C13H32N4/c1-3-14-8-5-10-16-12-7-13-17-11-6-9-15-4-2/h14-17H,3-13H2,1-2H3",CCNCCCNCCCNCCCNCC,UMJJGDUYVQCBMC-UHFFFAOYSA-N,11,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
4284,Diethyltoluamide,191.27,C12H17NO,"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3",CCN(CC)C(=O)C1=CC=CC(=C1)C,MMOXZBCLCQITDF-UHFFFAOYSA-N,16,2,1,NA,NA,1,NA,4,NA,NA,60,NA,NA,60,NA,239,NA,NA,3,6
4289,N-(2-Aminoethyl)-4-chlorobenzamide,198.65,C9H11ClN2O,"InChI=1S/C9H11ClN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)",C1=CC(=CC=C1C(=O)NCCN)Cl,AIHKMGLJGLKLSI-UHFFFAOYSA-N,8,0.7,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,173,NA,NA,96,NA,2,3
4296,1-[3-(Trifluoromethyl)phenyl]piperazine,230.23,C11H13F3N2,"InChI=1S/C11H13F3N2/c12-11(13,14)9-2-1-3-10(8-9)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2",C1CN(CCN1)C2=CC=CC(=C2)C(F)(F)F,KKIMDKMETPPURN-UHFFFAOYSA-N,12,2.3,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
4308,2-(9H-Fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoic acid,353.4,C21H23NO4,"InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)",CC(C)CC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13,CBPJQFCAFFNICX-UHFFFAOYSA-N,7,4.4,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
4314,N-(6-Aminohexyl)-1-Naphthalenesulfonamide,306.4,C16H22N2O2S,"InChI=1S/C16H22N2O2S/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13,17H2",C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)NCCCCCCN,FVJRBJIENDRNBE-UHFFFAOYSA-N,7,2.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,1,1
4331,Calpain inhibitor II,401.6,C19H35N3O4S,"InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)",CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C,RJWLAIMXRBDUMH-UHFFFAOYSA-N,4,2.2,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,152,NA,NA,2,3
4337,3-[2-[[2-[[2-Acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid,665.7,C33H39N5O10,"InChI=1S/C33H39N5O10/c1-16(2)29(38-32(46)24(35-19(5)39)13-20-6-9-22(40)10-7-20)33(47)34-18(4)30(44)37-25(15-27(41)42)31(45)36-21-8-11-23-17(3)12-28(43)48-26(23)14-21/h6-12,14,16,18,24-25,29,40H,13,15H2,1-5H3,(H,34,47)(H,35,39)(H,36,45)(H,37,44)(H,38,46)(H,41,42)",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C,YGLOALWHJIANIH-UHFFFAOYSA-N,3,1.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
4344,"N-Amino-N,N-dimethylaminoethanol",105.16,C4H13N2O,"InChI=1S/C4H13N2O/c1-6(2,5)3-4-7/h7H,3-5H2,1-2H3/q+1",C[N+](C)(CCO)N,AJDKDFHZEYMLII-UHFFFAOYSA-N,4,-1.2,3,3,NA,NA,NA,NA,NA,NA,258,258,NA,NA,NA,NA,NA,NA,2,6
4348,N-Benzylethanolamine,151.21,C9H13NO,"InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2",C1=CC=C(C=C1)CNCCO,XNIOWJUQPMKCIJ-UHFFFAOYSA-N,10,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
4362,N-Ethylmaleimide,125.13,C6H7NO2,"InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3",CCN1C(=O)C=CC1=O,HDFGOPSGAURCEO-UHFFFAOYSA-N,14,0.9,16,NA,4,13,NA,20,3,NA,818,NA,205,665,NA,1023,153,NA,5,56
4364,N-Formylmethionyl-leucylphenylalanine,437.6,C21H31N3O5S,"InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)",CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC=O,PRQROPMIIGLWRP-UHFFFAOYSA-N,5,1.5,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
4366,Methylarginine,188.23,C7H16N4O2,"InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)",CN=C(N)NCCCC(C(=O)O)N,NTNWOCRCBQPEKQ-UHFFFAOYSA-N,7,-4.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,71,NA,71,NA,NA,2,2
4367,Nomega-Nitro-L-arginine,219.2,C6H13N5O4,"InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)",C(CC(C(=O)O)N)CN=C(N)N[N+](=O)[O-],MRAUNPAHJZDYCK-UHFFFAOYSA-N,6,-3.6,2,NA,NA,3,NA,7,NA,NA,129,NA,NA,194,NA,453,NA,NA,3,12
4375,N-Methyl-beta-carboline-3-carboxamide,225.25,C13H11N3O,"InChI=1S/C13H11N3O/c1-14-13(17)11-6-9-8-4-2-3-5-10(8)16-12(9)7-15-11/h2-7,16H,1H3,(H,14,17)",CNC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2,QMCOPDWHWYSJSA-UHFFFAOYSA-N,10,2.8,3,3,NA,NA,NA,NA,NA,NA,202,202,NA,NA,NA,NA,NA,NA,2,6
4376,N-Methyl-DL-aspartic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)",CNC(CC(=O)O)C(=O)O,HOKKHZGPKSLGJE-UHFFFAOYSA-N,5,-3.4,1,NA,1,NA,NA,3,NA,NA,71,NA,71,NA,NA,213,NA,NA,3,5
4378,N-Methylvaline,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)",CC(C)C(C(=O)O)NC,AKCRVYNORCOYQT-UHFFFAOYSA-N,4,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
4380,Clorgiline,272.17,C13H15Cl2NO,"InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3",CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C,BTFHLQRNAMSNLC-UHFFFAOYSA-N,13,4.2,11,NA,2,45,1,23,18,1,671,NA,122,2745,61,1403,1098,61,7,101
4382,Epinine,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3",CNCCC1=CC(=C(C=C1)O)O,NGKZFDYBISXGGS-UHFFFAOYSA-N,10,-0.5,NA,NA,NA,NA,NA,1,3,NA,NA,NA,NA,NA,NA,70,210,NA,2,4
4386,N-Phenylanthranilic acid,213.23,C13H11NO2,"InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)",C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O,ZWJINEZUASEZBH-UHFFFAOYSA-N,14,4.4,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
4390,"2-Propanamine, 2-methyl-N-(phenylmethylene)-, N-oxide",177.24,C11H15NO,"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3",CC(C)(C)[N+](=CC1=CC=CC=C1)[O-],IYSYLWYGCWTJSG-UHFFFAOYSA-N,6,1.3,7,2,1,7,1,16,2,NA,437,125,62,437,62,999,125,NA,7,36
4397,Apnea,386.4,C18H22N6O4,"InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)",C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N,XTPOZVLRZZIEBW-UHFFFAOYSA-N,8,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
4407,"2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone",259.04,C10H4Cl2O4,"InChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,15-16H",C1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)Cl)Cl)O,KFAVXUQFBGHURZ-UHFFFAOYSA-N,8,3.1,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
4409,Nabumetone,228.29,C15H16O2,"InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3",CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC,BLXXJMDCKKHMKV-UHFFFAOYSA-N,15,3.1,4,1,NA,1,NA,1,1,NA,252,63,NA,63,NA,63,63,NA,5,8
4410,Nadifloxacin,360.4,C19H21FN2O4,"InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)",CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,11,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
4413,Nafamostat,347.4,C19H17N5O2,"InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)",C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N,MQQNFDZXWVTQEH-UHFFFAOYSA-N,13,2,1,NA,NA,3,NA,1,NA,NA,69,NA,NA,181,NA,65,NA,NA,3,5
4417,Naftidrofuryl,383.5,C24H33NO3,"InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3",CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32,KBAFPSLPKGSANY-UHFFFAOYSA-N,12,4.8,16,9,NA,NA,NA,1,NA,NA,1011,569,NA,NA,NA,63,NA,NA,3,26
4420,Naled,380.78,C4H7Br2Cl2O4P,"InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3",COP(=O)(OC)OC(C(Cl)(Cl)Br)Br,BUYMVQAILCEWRR-UHFFFAOYSA-N,15,2.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,1,2
4421,Nalidixic acid,232.23,C12H12N2O3,"InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)",CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,MHWLWQUZZRMNGJ-UHFFFAOYSA-N,16,1.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,49,NA,1,1
4427,Tosyllysine chloromethyl ketone,332.8,C14H21ClN2O3S,"InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3",CC1=CC=C(C=C1)S(=O)(=O)NC(CCCCN)C(=O)CCl,RDFCSSHDJSZMTQ-UHFFFAOYSA-N,7,1.8,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
4431,1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine,393.5,C23H27N3O3,"InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3",COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O,SJDOMIRMMUGQQK-UHFFFAOYSA-N,10,3.2,1,1,NA,8,NA,1,3,NA,67,67,NA,535,NA,67,201,NA,5,14
4440,Naratriptan,335.5,C17H25N3O2S,"InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3",CNS(=O)(=O)CCC1=CC2=C(C=C1)NC=C2C3CCN(CC3)C,AMKVXSZCKVJAGH-UHFFFAOYSA-N,13,2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,65,NA,65,NA,NA,2,2
4441,"4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (2S)-",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-UHFFFAOYSA-N,10,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
4449,Nefazodone,470,C25H32ClN5O2,"InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3",CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl,VRBKIVRKKCLPHA-UHFFFAOYSA-N,14,4.3,2,3,NA,6,NA,1,3,NA,119,179,NA,358,NA,60,179,NA,5,15
4450,Nefopam,253.34,C17H19NO,"InChI=1S/C17H19NO/c1-18-11-12-19-17(14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-18/h2-10,17H,11-13H2,1H3",CN1CCOC(C2=CC=CC=C2C1)C3=CC=CC=C3,RGPDEAGGEXEMMM-UHFFFAOYSA-N,13,2.9,NA,1,NA,NA,NA,3,1,NA,NA,64,NA,NA,NA,193,64,NA,3,5
4452,Nemonapride,387.9,C21H26ClN3O2,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)",CC1C(CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl,KRVOJOCLBAAKSJ-UHFFFAOYSA-N,11,3.9,1,NA,NA,6,NA,1,5,NA,70,NA,NA,421,NA,70,350,NA,4,13
4456,Neostigmine,223.29,C12H19N2O2,"InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1",CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C,ALWKGYPQUAPLQC-UHFFFAOYSA-N,14,1.5,40,8,3,11,NA,12,6,NA,1996,399,150,549,NA,599,299,NA,6,80
4461,Netropsin,430.5,C18H26N10O3,"InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)",CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N,IDBIFFKSXLYUOT-UHFFFAOYSA-N,10,-3.1,3,NA,NA,NA,NA,2,NA,NA,208,NA,NA,NA,NA,139,NA,NA,2,5
4462,Ubiquinone-1,250.29,C14H18O4,"InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3",CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C,SOECUQMRSRVZQQ-UHFFFAOYSA-N,10,2.8,NA,NA,NA,7,NA,6,2,NA,NA,NA,NA,501,NA,429,143,NA,3,15
4463,Nevirapine,266.3,C15H14N4O,"InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)",CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4,NQDJXKOVJZTUJA-UHFFFAOYSA-N,15,2,NA,2,NA,NA,NA,1,1,NA,NA,98,NA,NA,NA,49,49,NA,3,4
4468,"8-[[4-[[4-[[4-[[4-[(4,6,8-Trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid",1269.2,C49H36N6O23S6,"InChI=1S/C49H36N6O23S6/c56-45(50-29-9-1-27(2-10-29)47(58)54-37-17-19-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-13-31(14-6-25)52-49(60)53-32-15-7-26(8-16-32)46(57)51-30-11-3-28(4-12-30)48(59)55-38-18-20-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)",C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,VNPQLQQGQYADEZ-UHFFFAOYSA-N,8,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
4470,"4-[[3-[[3,5-Bis[(2,4-disulfophenyl)carbamoyl]phenyl]carbamoylamino]-5-[(2,4-disulfophenyl)carbamoyl]benzoyl]amino]benzene-1,3-disulfonic acid",1329.3,C41H32N6O29S8,"InChI=1S/C41H32N6O29S8/c48-37(44-29-5-1-25(77(53,54)55)15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69)70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)83(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)",C1=CC(=C(C=C1S(=O)(=O)O)S(=O)(=O)O)NC(=O)C2=CC(=CC(=C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)C(=O)NC6=C(C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O,FXAIVMYRMNONEG-UHFFFAOYSA-N,4,-2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
4472,Nialamide,298.34,C16H18N4O2,"InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)",C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2,NOIIUHRQUVNIDD-UHFFFAOYSA-N,16,0.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,62,NA,124,NA,NA,2,3
4474,Nicardipine,479.5,C26H29N3O6,"InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3",CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC,ZBBHBTPTTSWHBA-UHFFFAOYSA-N,15,3.8,7,7,NA,4,1,10,3,NA,351,351,NA,201,50,502,151,NA,6,32
4475,Sermion,484.4,C24H26BrN3O3,"InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3",CN1CC(CC2(C1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br,YSEXMKHXIOCEJA-UHFFFAOYSA-N,7,3.2,4,2,NA,NA,NA,NA,NA,NA,299,150,NA,NA,NA,NA,NA,NA,2,6
4477,Niclosamide,327.12,C13H8Cl2N2O4,"InChI=1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19)",C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O,RJMUSRYZPJIFPJ-UHFFFAOYSA-N,16,4,5,NA,NA,4,NA,6,1,NA,262,NA,NA,210,NA,315,52,NA,4,16
4485,Nifedipine,346.3,C17H18N2O6,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3",CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,HYIMSNHJOBLJNT-UHFFFAOYSA-N,16,2.2,37,15,2,23,1,49,11,1,1476,598,80,918,40,1955,439,40,8,139
4487,Nifenazone,308.33,C17H16N4O2,"InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3,BRZANEXCSZCZCI-UHFFFAOYSA-N,11,2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
4488,Niflumic acid,282.22,C13H9F3N2O2,"InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)",C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,JZFPYUNJRRFVQU-UHFFFAOYSA-N,14,3.7,3,NA,NA,NA,NA,7,NA,NA,183,NA,NA,NA,NA,427,NA,NA,2,10
4490,"Nigericin, sodium salt (1:1)",725,C40H68O11,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)",CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC,DANUORFCFTYTSZ-UHFFFAOYSA-N,9,5.5,8,NA,NA,8,NA,10,1,NA,471,NA,NA,471,NA,589,59,NA,4,27
4493,Nilutamide,317.22,C12H10F3N3O4,"InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)",CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C,XWXYUMMDTVBTOU-UHFFFAOYSA-N,14,2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
4494,Nilvadipine,385.4,C19H19N3O6,"InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3",CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C,FAIIFDPAEUKBEP-UHFFFAOYSA-N,14,2.9,25,12,NA,NA,NA,6,NA,NA,1644,789,NA,NA,NA,394,NA,NA,3,43
4495,Nimesulide,308.31,C13H12N2O5S,"InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3",CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2,HYWYRSMBCFDLJT-UHFFFAOYSA-N,14,2.6,15,3,NA,4,NA,15,NA,NA,819,164,NA,218,NA,819,NA,NA,4,37
4497,Nimodipine,418.4,C21H26N2O7,"InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3",CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCOC,UIAGMCDKSXEBJQ-UHFFFAOYSA-N,15,3.1,85,64,2,19,1,58,7,NA,4175,3144,98,933,49,2849,344,NA,7,236
4498,Nipecotic acid,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)",C1CC(CNC1)C(=O)O,XJLSEXAGTJCILF-UHFFFAOYSA-N,10,-2.9,2,1,2,1,NA,4,NA,NA,134,67,134,67,NA,268,NA,NA,5,10
4499,Nisoldipine,388.4,C20H24N2O6,"InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3",CC1=C(C(C(=C(N1)C)C(=O)OCC(C)C)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,VKQFCGNPDRICFG-UHFFFAOYSA-N,15,3.3,NA,2,NA,NA,NA,1,1,NA,NA,117,NA,NA,NA,59,59,NA,3,4
4500,Nisoxetine,271.35,C17H21NO2,"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3",CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC,ITJNARMNRKSWTA-UHFFFAOYSA-N,9,3.1,1,NA,NA,9,NA,7,2,NA,68,NA,NA,609,NA,474,135,NA,4,19
4501,Nitidine,348.4,C21H18NO4,"InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1",C[N+]1=CC2=CC(=C(C=C2C3=C1C4=CC5=C(C=C4C=C3)OCO5)OC)OC,KKMPSGJPCCJYRV-UHFFFAOYSA-N,6,4.6,2,NA,NA,NA,NA,1,NA,NA,154,NA,NA,NA,NA,77,NA,NA,2,3
4506,Nitrazepam,281.27,C15H11N3O3,"InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)",C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3,KJONHKAYOJNZEC-UHFFFAOYSA-N,15,2.2,2,3,NA,1,NA,NA,1,NA,119,179,NA,60,NA,NA,60,NA,4,7
4507,Nitrendipine,360.4,C18H20N2O6,"InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3",CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C,PVHUJELLJLJGLN-UHFFFAOYSA-N,15,2.9,16,26,2,2,NA,2,1,NA,857,1393,107,107,NA,107,54,NA,6,49
4510,Nitroglycerin,227.09,C3H5N3O9,"InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2",C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],SNIOPGDIGTZGOP-UHFFFAOYSA-N,15,1.6,6,8,NA,6,NA,7,4,NA,244,325,NA,244,NA,284,162,NA,5,31
4515,"3-Pyridinecarboxylic acid, 1-(2-(((diphenylmethylene)amino)oxy)ethyl)-1,2,5,6-tetrahydro-",350.4,C21H22N2O3,"InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)",C1CN(CC(=C1)C(=O)O)CCON=C(C2=CC=CC=C2)C3=CC=CC=C3,NGNALWDRPKNJGR-UHFFFAOYSA-N,8,1.5,NA,NA,1,1,NA,1,NA,NA,NA,NA,73,85,NA,73,NA,NA,3,3
4526,Antibiotic 205t3,787.8,C39H49NO16,"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3",CC1C(C(C(C(O1)OC2CC(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)C(=O)OC)(C)O)OC)(C)OC)OC,KGTDRFCXGRULNK-UHFFFAOYSA-N,5,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
4528,Nomifensine,238.33,C16H18N2,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3",CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3,XXPANQJNYNUNES-UHFFFAOYSA-N,15,2.6,4,3,1,50,1,9,25,NA,235,176,59,2942,59,529,1471,NA,7,93
4534,Nordihydroguaiaretic acid,302.4,C18H22O4,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3",CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O,HCZKYJDFEPMADG-UHFFFAOYSA-N,15,4.3,28,1,2,8,NA,21,NA,1,1529,55,109,437,NA,1147,NA,55,6,61
4539,Norfloxacin,319.33,C16H18FN3O3,"InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)",CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O,OGJPXUAPXNRGGI-UHFFFAOYSA-N,16,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,50,NA,NA,NA,NA,NA,NA,1,1
4541,Norfluoxetine,295.3,C16H16F3NO,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2",C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F,WIQRCHMSJFFONW-UHFFFAOYSA-N,12,3.5,NA,1,NA,3,NA,2,3,NA,NA,65,NA,196,NA,131,196,NA,4,9
4542,Ovrette,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3",CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34,WWYNJERNGUHSAO-UHFFFAOYSA-N,14,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,122,61,NA,2,3
4543,Nortriptyline,263.4,C19H21N,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31,PHVGLTMQBUFIQQ-UHFFFAOYSA-N,16,4.5,9,23,4,30,1,11,8,NA,478,1220,212,1592,53,584,424,NA,7,86
4548,"2,6-Diamino-N-((1-(oxotridecyl)-2-piperidinyl)methyl)hexanamide",438.7,C25H50N4O2,"InChI=1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)",CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)C(CCCCN)N,HXQRGYNEDCHJPJ-UHFFFAOYSA-N,5,4.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,2,2
4549,5-Nitro-2-(3-phenylpropylamino)benzoic acid,300.31,C16H16N2O4,"InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)",C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O,WBSMIPAMAXNXFS-UHFFFAOYSA-N,10,4.1,1,NA,NA,1,NA,5,NA,NA,73,NA,NA,59,NA,294,NA,NA,3,7
4551,"8-Bromo-4h-[1,2,4]oxadiazolo[3,4-c][1,4]benzoxazin-1-one",269.05,C9H5BrN2O3,"InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)12-8(4-14-7)11-15-9(12)13/h1-3H,4H2",C1C2=NOC(=O)N2C3=C(O1)C=CC(=C3)Br,MUDRLQRJCGJJTB-UHFFFAOYSA-N,9,2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
4552,1-(2-Hydroxy-5-(trifluoromethyl)phenyl)-5-(trifluoromethyl)-1H-benzo[d]imidazol-2(3H)-one,362.23,C15H8F6N2O2,"InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25)",C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)C(F)(F)F)O,YLFMCMWKHSDUCT-UHFFFAOYSA-N,8,3.7,1,1,NA,NA,NA,3,NA,NA,66,66,NA,NA,NA,197,NA,NA,3,5
4553,N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide,314.36,C13H18N2O5S,"InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3",CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2CCCCC2,KTDZCOWXCWUPEO-UHFFFAOYSA-N,9,2.9,14,4,NA,6,NA,28,NA,NA,742,212,NA,318,NA,1483,NA,NA,4,52
4567,Nylidrin,299.4,C19H25NO2,"InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3",CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,PTGXAUBQBSGPKF-UHFFFAOYSA-N,16,3.5,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
4568,"3-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-19,25,27,29,32,33,35,37-octahydroxy-18,20,21-trimethyl-23-oxo-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,14,16-hexaene-38-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)",CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,VQOXZBDYSJBXMA-UHFFFAOYSA-N,12,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
4579,4-(4-Octadecylphenyl)-4-oxo-2-butenoic acid,428.6,C28H44O3,"InChI=1S/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)",CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)C=CC(=O)O,ZBESASFHIWDSCJ-UHFFFAOYSA-N,3,10.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,1,1
4580,"(R)N-(5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-7-yl)phenylalanine",403.8,C20H18ClNO6,"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)",CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl,RWQKHEORZBHNRI-UHFFFAOYSA-N,5,4.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,1,1
4581,Octopamine,153.18,C8H11NO2,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2",C1=CC(=CC=C1C(CN)O)O,QHGUCRYDKWKLMG-UHFFFAOYSA-N,13,-1.1,3,NA,NA,10,NA,11,NA,NA,179,NA,NA,598,NA,658,NA,NA,3,24
4583,Ofloxacin,361.4,C18H20FN3O4,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)",CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O,GSDSWSVVBLHKDQ-UHFFFAOYSA-N,16,-0.4,2,1,NA,1,NA,2,NA,NA,92,46,NA,46,NA,92,NA,NA,4,6
4584,"2-Hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)",CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-UHFFFAOYSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
4591,"4-Ethyl-11,12,15,19-tetrahydroxy-6'-(2-hydroxypropyl)-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3",CCC1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-UHFFFAOYSA-N,6,7.1,15,NA,4,15,1,25,2,NA,825,NA,220,825,55,1375,110,NA,6,62
4592,Olomoucine,298.34,C15H18N6O,"InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)",CN1C=NC2=C(N=C(N=C21)NCCO)NCC3=CC=CC=C3,GTVPOLSIJWJJNY-UHFFFAOYSA-N,11,1.5,6,NA,NA,1,NA,7,NA,NA,405,NA,NA,67,NA,472,NA,NA,3,14
4594,Omeprazole,345.4,C17H19N3O3S,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)",CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC,SUBDBMMJDZJVOS-UHFFFAOYSA-N,15,2.2,12,17,NA,4,NA,7,2,NA,515,729,NA,172,NA,300,86,NA,5,42
4595,Ondansetron,293.4,C18H19N3O,"InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3",CC1=NC=CN1CC2CCC3=C(C2=O)C4=CC=CC=C4N3C,FELGMEQIXOGIFQ-UHFFFAOYSA-N,16,2.3,11,4,1,18,NA,4,11,NA,523,190,48,856,NA,190,523,NA,6,49
4601,Orphenadrine,269.4,C18H23NO,"InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3",CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C,QVYRGXJJSLMXQH-UHFFFAOYSA-N,15,3.8,3,1,1,24,3,1,27,NA,196,65,65,1565,196,76,1760,NA,7,60
4604,Oxonic Acid,157.08,C4H3N3O4,"InChI=1S/C4H3N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h(H,8,9)(H2,5,6,7,10,11)",C1(=NC(=O)NC(=O)N1)C(=O)O,RYYCJUAHISIHTL-UHFFFAOYSA-N,11,-1,1,1,NA,1,NA,1,NA,NA,60,63,NA,60,NA,60,NA,NA,4,4
4610,"1,2-Cyclohexanediamine",114.19,C6H14N2,"InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2",C1CCC(C(C1)N)N,SSJXIUAHEKJCMH-UHFFFAOYSA-N,14,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
4615,Oxatomide,426.6,C27H30N4O,"InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)",C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5,BAINIUMDFURPJM-UHFFFAOYSA-N,14,4.1,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,2,2
4616,Oxazepam,286.71,C15H11ClN2O2,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)",C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,ADIMAYPTOBDMTL-UHFFFAOYSA-N,15,2.2,8,15,NA,4,NA,1,NA,NA,466,874,NA,233,NA,58,NA,NA,4,28
4624,Oxidopamine,169.18,C8H11NO3,"InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2",C1=C(C(=CC(=C1O)O)O)CCN,DIVDFFZHCJEHGG-UHFFFAOYSA-N,12,0.2,133,25,52,4484,74,1401,1213,7,5632,1059,2202,189868,3133,59323,51363,296,8,7389
4625,3-(1H-Pyrrol-2-ylmethylidene)-1H-indol-2-one,210.23,C13H10N2O,"InChI=1S/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)",C1=CC=C2C(=C1)C(=CC3=CC=CN3)C(=O)N2,SEZFNTZQMWJIAI-UHFFFAOYSA-N,5,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
4626,Oxiracetam,158.16,C6H10N2O3,"InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)",C1C(CN(C1=O)CC(=O)N)O,IHLAQQPQKRMGSS-UHFFFAOYSA-N,11,-2.2,17,19,NA,1,NA,2,NA,NA,1180,1319,NA,69,NA,139,NA,NA,4,39
4629,Oxotremorine-M,195.28,C11H19N2O,"InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1",C[N+](C)(C)CC#CCN1CCCC1=O,CANZROMYQDHYHR-UHFFFAOYSA-N,10,-0.1,21,3,NA,3,NA,4,1,NA,1400,200,NA,200,NA,267,67,NA,5,32
4630,Oxotremorine,206.28,C12H18N2O,"InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2",C1CCN(C1)CC#CCN2CCCC2=O,RSDOPYMFZBJHRL-UHFFFAOYSA-N,12,0.4,37,9,NA,12,2,5,18,NA,2115,514,NA,686,114,286,1029,NA,6,83
4631,Oxprenolol,265.35,C15H23NO3,"InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3",CC(C)NCC(COC1=CC=CC=C1OCC=C)O,CEMAWMOMDPGJMB-UHFFFAOYSA-N,14,2.1,NA,NA,NA,3,NA,NA,2,NA,NA,NA,NA,177,NA,NA,118,NA,2,5
4632,Oxybenzone,228.24,C14H12O3,"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3",COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,DXGLGDHPHMLXJC-UHFFFAOYSA-N,16,3.6,1,NA,NA,NA,NA,3,NA,NA,63,NA,NA,NA,NA,188,NA,NA,2,4
4633,Oxybuprocaine,308.4,C17H28N2O3,"InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3",CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N,CMHHMUWAYWTMGS-UHFFFAOYSA-N,13,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
4634,Oxybutynin,357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3",CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O,XIQVNETUBQGFHX-UHFFFAOYSA-N,15,4.2,8,31,NA,8,NA,1,2,1,439,1703,NA,439,NA,55,110,55,6,51
4640,Oxypertine,379.5,C23H29N3O2,"InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3",CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4,XCWPUUGSGHNIDZ-UHFFFAOYSA-N,10,4.3,1,2,NA,NA,1,NA,1,NA,74,147,NA,NA,74,NA,74,NA,4,5
4649,4-Aminosalicylic acid,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)",C1=CC(=C(C=C1N)O)C(=O)O,WUBBRNOQWQTFEX-UHFFFAOYSA-N,15,1.3,3,1,1,11,NA,2,5,NA,158,53,53,580,NA,105,264,NA,6,23
4650,"1,4-Benzoquinone",108.09,C6H4O2,InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H,C1=CC(=O)C=CC1=O,AZQWKYJCGOJGHM-UHFFFAOYSA-N,15,0.2,87,9,10,191,NA,239,26,2,3834,397,441,8417,NA,10532,1146,88,7,564
4652,Fenclonine,199.63,C9H10ClNO2,"InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)",C1=CC(=CC=C1CC(C(=O)O)N)Cl,NIGWMJHCCYYCSF-UHFFFAOYSA-N,14,-0.5,13,4,1,9,NA,6,5,NA,706,217,54,489,NA,326,271,NA,6,38
4655,Pholedrine,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3",CC(CC1=CC=C(C=C1)O)NC,SBUQZKJEOOQSBV-UHFFFAOYSA-N,9,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
4656,p-Iodoclonidine,355.99,C9H8Cl2IN3,"InChI=1S/C9H8Cl2IN3/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2H2,(H2,13,14,15)",C1CN=C(N1)NC2=C(C=C(C=C2Cl)I)Cl,HSRPTPAPMBHRRJ-UHFFFAOYSA-N,10,2.2,1,NA,1,1,NA,1,NA,NA,82,NA,82,82,NA,82,NA,NA,4,4
4657,4-Methoxyphenethylamine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3",COC1=CC=C(C=C1)CCN,LTPVSOCPYWDIFU-UHFFFAOYSA-N,11,1.6,1,NA,NA,NA,NA,NA,1,NA,87,NA,NA,NA,NA,NA,87,NA,2,2
4670,"1,1,1-Trifluoroheptadecan-2-one",308.4,C17H31F3O,"InChI=1S/C17H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h2-15H2,1H3",CCCCCCCCCCCCCCCC(=O)C(F)(F)F,MAHYXYTYTLCTQD-UHFFFAOYSA-N,8,8.5,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
4671,Palmitoylethanolamide,299.5,C18H37NO2,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)",CCCCCCCCCCCCCCCC(=O)NCCO,HXYVTAGFYLMHSO-UHFFFAOYSA-N,13,6.2,28,5,1,13,NA,48,1,NA,1612,288,58,748,NA,2764,58,NA,6,96
4674,Pamidronic acid,235.07,C3H11NO7P2,"InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)",C(CN)C(O)(P(=O)(O)O)P(=O)(O)O,WRUUGTRCQOWXEG-UHFFFAOYSA-N,14,-6.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,2
4679,Pantoprazole,383.4,C16H15F2N3O4S,"InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)",COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC,IQPSEEYGBUAQFF-UHFFFAOYSA-N,15,2.4,3,5,NA,1,NA,2,NA,NA,160,267,NA,53,NA,107,NA,NA,4,11
4680,Papaverine,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3",COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC,XQYZDYMELSJDRZ-UHFFFAOYSA-N,16,3.9,9,2,5,10,NA,10,2,NA,439,98,244,488,NA,488,98,NA,6,38
4685,"1,4-Dichlorobenzene",147,C6H4Cl2,InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H,C1=CC(=CC=C1Cl)Cl,OCJBOOLMMGQPQU-UHFFFAOYSA-N,16,3.4,NA,2,NA,2,NA,2,NA,NA,NA,132,NA,132,NA,132,NA,NA,3,6
4687,Paraxanthine,180.16,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)",CN1C=NC2=C1C(=O)N(C(=O)N2)C,QUNWUDVFRNGTCO-UHFFFAOYSA-N,12,-0.2,2,NA,NA,7,NA,3,1,NA,133,NA,NA,466,NA,200,67,NA,4,13
4688,Pargyline,159.23,C11H13N,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",CN(CC#C)CC1=CC=CC=C1,DPWPWRLQFGFJFI-UHFFFAOYSA-N,14,2.1,9,1,NA,50,1,18,25,NA,521,58,NA,2894,58,1042,1447,NA,6,104
4692,CID 4692,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3",CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-UHFFFAOYSA-N,10,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
4696,Patulin,154.12,C7H6O4,"InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2",C1C=C2C(=CC(=O)O2)C(O1)O,ZRWPUFFVAOMMNM-UHFFFAOYSA-N,16,-1,1,NA,NA,1,NA,NA,NA,NA,63,NA,NA,63,NA,NA,NA,NA,2,2
4697,"4b-Hydroxy-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-2H-chromeno[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one",435.6,C27H33NO4,"InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3",CC12CCC3C(=CC(=O)C(O3)C(C)(C)O)C1(CCC4C2(C5=C(C4)C6=CC=CC=C6N5)C)O,ACNHBCIZLNNLRS-UHFFFAOYSA-N,6,3.5,7,NA,1,1,NA,13,NA,NA,358,NA,51,51,NA,665,NA,NA,4,22
4701,"1-[[4-(Dimethylamino)-3-methylphenyl]methyl]-5-(2,2-diphenylacetyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylic acid",508.6,C31H32N4O3,"InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)",CC1=C(C=CC(=C1)CN2C=NC3=C2CC(N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C,YSTVFDAKLDMYCR-UHFFFAOYSA-N,8,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
4705,"N-(3-Bromophenyl)-6,7-dimethoxyquinazolin-4-amine",360.2,C16H14BrN3O2,"InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC,LSPANGZZENHZNJ-UHFFFAOYSA-N,12,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
4708,4-[(3-Bromophenyl)amino]-6-acrylamidoquinazoline,369.2,C17H13BrN4O,"InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)",C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br,HTUBKQUPEREOGA-UHFFFAOYSA-N,9,3.9,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
4712,4-(4-Fluorophenyl)-2-(4-nitrophenyl)-5-(4-pyridyl)-1H-imidazole,360.3,C20H13FN4O2,"InChI=1S/C20H13FN4O2/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(8-4-15)25(26)27/h1-12H,(H,23,24)",C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)[N+](=O)[O-],BGIYKDUASORTBB-UHFFFAOYSA-N,10,3.9,2,NA,1,2,NA,9,NA,NA,139,NA,70,139,NA,627,NA,NA,4,14
4713,2-(2-Amino-3-methoxyphenyl)-4H-1-benzopyran-4-one,267.28,C16H13NO3,"InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3",COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2,QFWCYNPOPKQOKV-UHFFFAOYSA-N,10,2.9,68,6,5,54,NA,132,6,NA,2972,262,219,2360,NA,5770,262,NA,6,271
4723,Pemoline,176.17,C9H8N2O2,"InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)",C1=CC=C(C=C1)C2C(=O)N=C(O2)N,NRNCYVBFPDDJNE-UHFFFAOYSA-N,16,0.9,2,2,NA,1,NA,1,NA,NA,129,129,NA,64,NA,64,NA,NA,4,6
4727,DL-Penicillamine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)",CC(C)(C(C(=O)O)N)S,VVNCNSJFMMFHPL-UHFFFAOYSA-N,13,-1.8,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
4735,Pentamidine,340.4,C19H24N4O2,"InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)",C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N,XDRYMKDFEDOLFX-UHFFFAOYSA-N,16,2.6,1,2,NA,1,NA,1,1,NA,52,104,NA,52,NA,52,52,NA,5,6
4736,Talwin,285.4,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3",CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O,VOKSWYLNZZRQPF-UHFFFAOYSA-N,14,3.3,7,2,NA,1,NA,13,NA,NA,460,131,NA,66,NA,855,NA,NA,4,23
4737,Pentobarbital,226.27,C11H18N2O3,"InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,WEXRUCMBJFQVBZ-UHFFFAOYSA-N,14,2.1,19,7,7,8,1,27,4,NA,816,301,301,344,43,1159,172,NA,7,73
4739,CO-Vidarabine,268.27,C11H16N4O4,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)",C1C(C(OC1N2C=NC3=C2NC=NCC3O)CO)O,FPVKHBSQESCIEP-UHFFFAOYSA-N,10,-2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
4740,Pentoxifylline,278.31,C13H18N4O3,"InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3",CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,BYPFEZZEUUWMEJ-UHFFFAOYSA-N,15,0.3,20,18,NA,6,1,12,2,NA,932,839,NA,280,47,559,93,NA,6,59
4744,Perazine,339.5,C20H25N3S,"InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42,WEYVCQFUGFRXOM-UHFFFAOYSA-N,12,4.1,NA,1,NA,NA,NA,NA,4,NA,NA,69,NA,NA,NA,NA,278,NA,2,5
4745,8beta-[(Methylthio)methyl]-6-propylergoline,314.5,C19H26N2S,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3",CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC,YEHCICAEULNIGD-UHFFFAOYSA-N,5,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
4746,Perhexiline,277.5,C19H35N,"InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2",C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3,CYXKNKQEMFBLER-UHFFFAOYSA-N,13,6.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,66,NA,64,66,NA,3,3
4747,Periciazine,365.5,C21H23N3OS,"InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2",C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N,LUALIOATIOESLM-UHFFFAOYSA-N,14,3.5,2,2,NA,NA,NA,NA,NA,NA,144,144,NA,NA,NA,NA,NA,NA,2,4
4748,Perphenazine,404,C21H26ClN3OS,"InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2",C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,RGCVKNLCSQQDEP-UHFFFAOYSA-N,16,4.2,7,11,2,17,2,6,26,1,400,628,114,970,114,342,1484,57,8,72
4752,CID 4752,788.9,C35H48N8O11S,"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)",CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O,KPKZJLCSROULON-UHFFFAOYSA-N,10,-1.7,12,NA,1,4,NA,15,NA,NA,632,NA,53,211,NA,790,NA,NA,4,32
4754,Phenacetin,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)",CCOC1=CC=C(C=C1)NC(=O)C,CPJSUEIXXCENMM-UHFFFAOYSA-N,15,1.6,6,4,NA,NA,NA,1,NA,NA,335,224,NA,NA,NA,56,NA,NA,3,11
4756,Phenazopyridine,213.24,C11H11N5,"InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N,QPFYXYFORQJZEC-UHFFFAOYSA-N,15,1.9,1,NA,NA,6,NA,3,1,NA,72,NA,NA,432,NA,216,72,NA,4,11
4757,Phenazine,180.2,C12H8N2,InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H,C1=CC=C2C(=C1)N=C3C=CC=CC3=N2,PCNDJXKNXGMECE-UHFFFAOYSA-N,13,2.8,2,NA,NA,NA,NA,4,NA,NA,127,NA,NA,NA,NA,254,NA,NA,2,6
4760,Phenindione,222.24,C15H10O2,"InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H",C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O,NFBAXHOPROOJAW-UHFFFAOYSA-N,15,2.9,1,1,NA,NA,NA,NA,NA,NA,68,68,NA,NA,NA,NA,NA,NA,2,2
4762,Phenmetrazine,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3",CC1C(OCCN1)C2=CC=CC=C2,OOBHFESNSZDWIU-UHFFFAOYSA-N,14,1.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,75,NA,2,2
4763,Phenobarbital,232.23,C12H12N2O3,"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)",CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,DDBREPKUVSBGFI-UHFFFAOYSA-N,15,1.5,15,11,2,8,NA,36,6,NA,611,448,81,326,NA,1466,244,NA,6,78
4764,Phenolphthalein,318.3,C20H14O4,"InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H",C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,KJFMBFZCATUALV-UHFFFAOYSA-N,15,3.6,2,NA,1,1,NA,NA,NA,NA,130,NA,65,65,NA,NA,NA,NA,3,4
4766,Phenol red,354.4,C19H14O5S,"InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H",C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,BELBBZDIHDAJOR-UHFFFAOYSA-N,13,3,1,NA,NA,4,NA,1,1,NA,56,NA,NA,224,NA,56,56,NA,4,7
4768,Phenoxybenzamine,303.8,C18H22ClNO,"InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3",CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2,QZVCTJOXCFMACW-UHFFFAOYSA-N,15,4.4,3,1,1,4,1,2,2,NA,156,52,52,208,52,104,104,NA,7,14
4771,Phentermine,149.23,C10H15N,"InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3",CC(C)(CC1=CC=CC=C1)N,DHHVAGZRUROJKS-UHFFFAOYSA-N,14,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,1,1
4775,4-Phenylbutyric acid,164.2,C10H12O2,"InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)",C1=CC=C(C=C1)CCCC(=O)O,OBKXEAXTFZPCHS-UHFFFAOYSA-N,15,2.4,16,1,4,11,1,37,4,2,912,63,251,627,63,2109,252,114,8,76
4778,Phenylarsine oxide,168.02,C6H5AsO,InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)[As]=O,BQVCCPGCDUSGOE-UHFFFAOYSA-N,14,NULL,5,1,NA,1,NA,2,1,NA,314,63,NA,63,NA,126,63,NA,5,10
4780,1-Phenylbiguanide,177.21,C8H11N5,"InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)",C1=CC=C(C=C1)N=C(N)N=C(N)N,CUQCMXFWIMOWRP-UHFFFAOYSA-N,11,0,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
4781,Phenylbutazone,308.4,C19H20N2O2,"InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3",CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3,VYMDGNCVAMGZFE-UHFFFAOYSA-N,16,3.2,4,NA,NA,1,NA,2,1,NA,203,NA,NA,51,NA,102,51,NA,4,8
4784,Phenylmethylsulfonyl fluoride,174.19,C7H7FO2S,"InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2",C1=CC=C(C=C1)CS(=O)(=O)F,YBYRMVIVWMBXKQ-UHFFFAOYSA-N,13,1.3,11,NA,1,3,NA,11,1,NA,607,NA,55,166,NA,607,55,NA,5,27
4786,Phenylpropanolamine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3",CC(C(C1=CC=CC=C1)O)N,DLNKOYKMWOXYQA-UHFFFAOYSA-N,15,0.8,NA,1,NA,NA,NA,NA,1,NA,NA,61,NA,NA,NA,NA,61,NA,2,2
4788,Phloretin,274.27,C15H14O5,"InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2",C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O,VGEREEWJJVICBM-UHFFFAOYSA-N,13,2.6,8,NA,NA,3,NA,9,NA,NA,476,NA,NA,178,NA,535,NA,NA,3,20
4790,Phorate,260.399,C7H17O2PS3,"InChI=1S/C7H17O2PS3/c1-4-8-10(11,9-5-2)13-7-12-6-3/h4-7H2,1-3H3",CCOP(=S)(OCC)SCSCC,BULVZWIRKLYCBC-UHFFFAOYSA-N,14,3.6,2,1,1,NA,NA,2,NA,NA,138,69,69,NA,NA,138,NA,NA,4,6
4792,Phorbol myristate acetate,616.8,C36H56O8,"InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3",CCCCCCCCCCCCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C,PHEDXBVPIONUQT-UHFFFAOYSA-N,7,6.5,11,1,NA,14,NA,26,1,NA,507,46,NA,646,NA,1199,46,NA,5,53
4807,o-Phthalaldehyde,134.13,C8H6O2,InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H,C1=CC=C(C(=C1)C=O)C=O,ZWLUXSQADUDCSB-UHFFFAOYSA-N,15,1.2,3,NA,3,6,NA,6,1,NA,185,NA,185,371,NA,371,62,NA,5,19
4810,Moxonidine,241.68,C9H12ClN5O,"InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)",CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC,WPNJAUFVNXKLIM-UHFFFAOYSA-N,14,0.6,1,2,1,2,NA,3,1,NA,61,122,61,122,NA,183,61,NA,6,10
4811,"1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-yl methylcarbamate",275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)",CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,PIJVFDBKTWXHHD-UHFFFAOYSA-N,7,0.7,2,NA,NA,NA,NA,1,NA,NA,173,NA,NA,NA,NA,87,NA,NA,2,3
4816,Picrotoxinine,292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3",CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-UHFFFAOYSA-N,8,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
4817,"2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone",286.4,C16H18N2OS,"InChI=1S/C16H18N2OS/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17/h6-9,17H,2-5,10H2,1H3",CC1=CC=C(C=C1)C(=O)CN2C3=C(CCCC3)SC2=N,OLTZHXYLLRJLST-UHFFFAOYSA-N,8,3.3,20,1,3,18,NA,28,4,NA,1177,59,177,1060,NA,1648,235,NA,6,74
4825,Pimpinellin,246.21,C13H10O5,"InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3",COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC,BQPRWZCEKZLBHL-UHFFFAOYSA-N,13,2.3,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,NA,NA,NA,1,2
4826,Pinacidil,245.32,C13H19N5,"InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)",CC(C(C)(C)C)N=C(NC#N)NC1=CC=NC=C1,IVVNZDGDKPTYHK-UHFFFAOYSA-N,13,2.7,2,NA,NA,6,NA,5,1,NA,115,NA,NA,345,NA,287,57,NA,4,14
4828,Pindolol,248.32,C14H20N2O2,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3",CC(C)NCC(COC1=CC=CC2=C1C=CN2)O,JZQKKSLKJUAGIC-UHFFFAOYSA-N,16,1.8,4,1,1,5,1,1,4,NA,212,53,53,265,53,53,212,NA,7,17
4829,Pioglitazone,356.4,C19H20N2O3S,"InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)",CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,HYAFETHFCAUJAY-UHFFFAOYSA-N,15,3.8,119,26,7,53,NA,97,6,NA,5406,1181,318,2408,NA,4407,273,NA,6,308
4830,Pipamperone,375.5,C21H30FN3O2,"InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)",C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N,AXKPFOAXAHJUAG-UHFFFAOYSA-N,14,2,7,4,NA,NA,NA,1,3,1,493,282,NA,NA,NA,70,211,70,5,16
4837,Piperazine,86.14,C4H10N2,"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2",C1CNCCN1,GLUUGHFHXGJENI-UHFFFAOYSA-N,16,-1.5,43,13,NA,15,2,19,7,NA,2304,697,NA,804,107,1018,375,NA,6,99
4843,Piracetam,142.16,C6H10N2O2,"InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)",C1CC(=O)N(C1)CC(=O)N,GMZVRMREEHBGGF-UHFFFAOYSA-N,15,-1.3,155,124,4,10,1,41,6,1,8481,6785,219,547,55,2243,328,55,8,342
4844,"7-[4-Amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3",CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC6CCCCO6,KMSKQZKKOZQFFG-UHFFFAOYSA-N,6,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
4846,Pirenoxine,308.24,C16H8N2O5,"InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)",C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2,OKPNYGAWTYOBFZ-UHFFFAOYSA-N,8,1.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
4847,Pirenperone,393.5,C23H24FN3O2,"InChI=1S/C23H24FN3O2/c1-16-20(23(29)27-12-3-2-4-21(27)25-16)11-15-26-13-9-18(10-14-26)22(28)17-5-7-19(24)8-6-17/h2-8,12,18H,9-11,13-15H2,1H3",CC1=C(C(=O)N2C=CC=CC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F,HXCNRYXBZNHDNE-UHFFFAOYSA-N,12,2.6,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
4848,Pirenzepine,351.4,C19H21N5O2,"InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)",CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,RMHMFHUVIITRHF-UHFFFAOYSA-N,13,0.1,57,13,2,10,NA,16,8,4,3069,700,108,538,NA,861,431,215,7,110
4850,Piribedil,298.34,C16H18N4O2,"InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2",C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4,OQDPVLVUJFGPGQ-UHFFFAOYSA-N,14,1.8,2,4,1,101,3,5,39,1,128,257,64,6488,193,321,2505,64,8,156
4854,Piroheptine,303.4,C22H25N,"InChI=1S/C22H25N/c1-3-23-15-14-19(16(23)2)22-20-10-6-4-8-17(20)12-13-18-9-5-7-11-21(18)22/h4-11,16H,3,12-15H2,1-2H3",CCN1CCC(=C2C3=CC=CC=C3CCC4=CC=CC=C42)C1C,NKJQZSDCCLDOQH-UHFFFAOYSA-N,5,4.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
4858,"N~2~,N~2~-Dimethyl-N~1~-(6-oxo-5,6-dihydrophenanthridin-2-YL)glycinamide",295.34,C17H17N3O2,"InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)",CN(C)CC(=O)NC1=CC2=C(C=C1)NC(=O)C3=CC=CC=C32,UYJZZVDLGDDTCL-UHFFFAOYSA-N,8,1.7,7,1,NA,4,NA,20,1,NA,445,64,NA,254,NA,1272,64,NA,5,33
4868,Polymyxin B sulfate,1203.5,C56H98N16O13,"InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)",CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O,WQVJHHACXVLGBL-UHFFFAOYSA-N,12,-2.5,4,NA,NA,1,NA,1,NA,NA,192,NA,NA,48,NA,48,NA,NA,3,6
4878,"1-(Tert-butyl)-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine",301.77,C15H16ClN5,"InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)",CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N,PBBRWFOVCUAONR-UHFFFAOYSA-N,9,3,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
4881,Ppads,511.4,C14H14N3O12PS2,"InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)",CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O,PNFZSRRRZNXSMF-UHFFFAOYSA-N,9,-1.5,5,1,NA,2,NA,13,NA,NA,310,62,NA,124,NA,805,NA,NA,4,21
4883,Practolol,266.34,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)",CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,DURULFYMVIFBIR-UHFFFAOYSA-N,13,0.8,1,NA,NA,NA,NA,NA,1,NA,58,NA,NA,NA,NA,NA,58,NA,2,2
4884,Pralidoxime,137.16,C7H9N2O,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",C[N+]1=CC=CC=C1C=NO,JBKPUQTUERUYQE-UHFFFAOYSA-O,13,1,7,1,NA,NA,NA,4,1,NA,421,60,NA,NA,NA,241,60,NA,4,13
4885,"N6-Propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",211.33,C10H17N3S,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)",CCCNC1CCC2=C(C1)SC(=N2)N,FASDKYOPVNHBLU-UHFFFAOYSA-N,8,1.9,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,252,NA,NA,84,NA,2,4
4887,Pranlukast,481.5,C27H23N5O4,"InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)",C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5,NBQKINXMPLXUET-UHFFFAOYSA-N,14,4.2,5,NA,NA,NA,NA,2,NA,NA,310,NA,NA,NA,NA,124,NA,NA,2,7
4888,Pranoprofen,255.27,C15H13NO3,"InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)",CC(C1=CC2=C(C=C1)OC3=C(C2)C=CC=N3)C(=O)O,TVQZAMVBTVNYLA-UHFFFAOYSA-N,13,2.7,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,NA,NA,NA,2,2
4890,Prazepam,324.8,C19H17ClN2O,"InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2",C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4,MWQCHHACWWAQLJ-UHFFFAOYSA-N,14,3.6,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,144,NA,1,2
4891,Praziquantel,312.4,C19H24N2O2,"InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2",C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,FSVJFNAIGNNGKK-UHFFFAOYSA-N,15,2.7,NA,11,NA,NA,NA,1,NA,NA,NA,507,NA,NA,NA,46,NA,NA,2,12
4893,Prazosin,383.4,C19H21N5O4,"InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)",COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC,IENZQIKPVFGBNW-UHFFFAOYSA-N,15,2,27,16,NA,12,1,11,8,NA,1211,718,NA,538,45,493,359,NA,6,75
4901,"Pregnane-3,20-diol",320.5,C21H36O2,"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3",CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O,YWYQTGBBEZQBGO-UHFFFAOYSA-N,5,5.2,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
4904,Pridinol,295.4,C20H25NO,"InChI=1S/C20H25NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1-2,4-7,10-13,22H,3,8-9,14-17H2",C1CCN(CC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)O,RQXCLMGKHJWMOA-UHFFFAOYSA-N,15,3.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,1,1
4906,Prilocaine,220.31,C13H20N2O,"InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)",CCCNC(C)C(=O)NC1=CC=CC=C1C,MVFGUOIZUNYYSO-UHFFFAOYSA-N,14,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
4908,Primaquine,259.35,C15H21N3O,"InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3",CC(CCCN)NC1=C2C(=CC(=C1)OC)C=CC=N2,INDBQLZJXZLFIT-UHFFFAOYSA-N,15,2.2,1,NA,NA,NA,NA,NA,NA,NA,52,NA,NA,NA,NA,NA,NA,NA,1,1
4909,Primidone,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)",CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,DQMZLTXERSFNPB-UHFFFAOYSA-N,16,0.9,3,3,NA,21,1,6,5,1,171,171,NA,1195,57,341,285,57,7,40
4910,Proadifen,353.5,C23H31NO2,"InChI=1S/C23H31NO2/c1-4-17-23(20-13-9-7-10-14-20,21-15-11-8-12-16-21)22(25)26-19-18-24(5-2)6-3/h7-16H,4-6,17-19H2,1-3H3",CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC,SNTQPLDRUZOSDP-UHFFFAOYSA-N,12,4.6,NA,NA,NA,3,NA,1,4,NA,NA,NA,NA,183,NA,72,244,NA,3,8
4911,Probenecid,285.36,C13H19NO4S,"InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)",CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,DBABZHXKTCFAPX-UHFFFAOYSA-N,16,3.2,16,7,11,126,1,56,42,NA,821,359,564,6465,51,2873,2155,NA,7,259
4912,Probucol,516.799,C31H48O2S2,"InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C,FYPMFJGVHOHGLL-UHFFFAOYSA-N,13,11.3,19,4,5,4,NA,20,1,NA,1026,216,270,216,NA,1080,54,NA,6,53
4913,Procainamide,235.33,C13H21N3O,"InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)",CCN(CC)CCNC(=O)C1=CC=C(C=C1)N,REQCZEXYDRLIBE-UHFFFAOYSA-N,14,0.9,3,1,3,1,NA,5,NA,NA,154,51,154,51,NA,256,NA,NA,5,13
4914,Procaine,236.31,C13H20N2O2,"InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3",CCN(CC)CCOC(=O)C1=CC=C(C=C1)N,MFDFERRIHVXMIY-UHFFFAOYSA-N,15,1.9,10,6,NA,3,NA,3,5,NA,496,298,NA,149,NA,149,248,NA,5,27
4915,Procarbazine,221.3,C12H19N3O,"InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)",CC(C)NC(=O)C1=CC=C(C=C1)CNNC,CPTBDICYNRMXFX-UHFFFAOYSA-N,16,0.1,NA,5,NA,NA,NA,2,NA,NA,NA,256,NA,NA,NA,102,NA,NA,2,7
4916,Pro-Air,290.36,C16H22N2O3,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)",CCC(C(C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C,FKNXQNWAXFXVNW-UHFFFAOYSA-N,11,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
4917,Prochlorperazine,373.9,C20H24ClN3S,"InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3",CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,WIKYUJGCLQQFNW-UHFFFAOYSA-N,14,4.9,2,5,NA,1,2,NA,6,NA,115,288,NA,58,115,NA,346,NA,5,16
4919,Procyclidine,287.4,C19H29NO,"InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2",C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O,WYDUSKDSKCASEF-UHFFFAOYSA-N,14,4.1,2,NA,NA,5,4,1,12,NA,138,NA,NA,345,276,69,829,NA,5,24
4922,Proglumide,334.4,C18H26N2O4,"InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)",CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1,DGMKFQYCZXERLX-UHFFFAOYSA-N,13,2.4,NA,NA,1,1,NA,NA,NA,NA,NA,NA,65,65,NA,NA,NA,NA,2,2
4926,Promazine,284.4,C17H20N2S,"InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31,ZGUGWUXLJSTTMA-UHFFFAOYSA-N,15,4.5,9,10,1,NA,NA,2,2,1,575,639,64,NA,NA,128,128,64,6,25
4927,Promethazine,284.4,C17H20N2S,"InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3",CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C,PWWVAXIEGOYWEE-UHFFFAOYSA-N,16,4.8,2,4,2,6,1,7,6,NA,108,217,108,325,65,380,325,NA,7,28
4930,Pronetalol,229.32,C15H19NO,"InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3",CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,HRSANNODOVBCST-UHFFFAOYSA-N,10,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
4932,Propafenone,341.4,C21H27NO3,"InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3",CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O,JWHAUXFOSRPERK-UHFFFAOYSA-N,15,3.3,1,1,NA,NA,NA,NA,NA,NA,54,54,NA,NA,NA,NA,NA,NA,2,2
4934,Propantheline,368.5,C23H30NO3,"InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1",CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C,VVWYOYDLCMFIEM-UHFFFAOYSA-N,14,4.2,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,1,1
4936,Propargite,350.5,C19H26O4S,"InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3",CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C,ZYHMJXZULPZUED-UHFFFAOYSA-N,15,5,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,236,NA,NA,NA,NA,1,3
4938,Propentofylline,306.36,C15H22N4O3,"InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3",CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C,RBQOQRRFDPXAGN-UHFFFAOYSA-N,14,0.7,40,32,NA,NA,NA,15,NA,NA,2616,2093,NA,NA,NA,981,NA,NA,3,87
4939,Propidium,414.6,C27H34N4,"InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1",CC[N+](C)(CC)CCC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N,ZDWVWKDAWBGPDN-UHFFFAOYSA-O,10,4.9,129,15,8,68,NA,224,2,1,5274,613,327,2780,NA,9158,82,41,7,447
4940,Propiomazine,340.5,C20H24N2OS,"InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3",CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C,UVOIBTBFPOZKGP-UHFFFAOYSA-N,13,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
4942,Propiverine,367.5,C23H29NO3,"InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3",CCCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OC3CCN(CC3)C,QPCVHQBVMYCJOM-UHFFFAOYSA-N,13,4.7,3,5,NA,NA,NA,1,2,NA,198,329,NA,NA,NA,66,143,NA,4,11
4943,Propofol,178.27,C12H18O,"InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3",CC(C)C1=C(C(=CC=C1)C(C)C)O,OLBCVFGFOZPWHH-UHFFFAOYSA-N,15,3.8,48,34,3,52,NA,84,15,2,1841,1304,115,1995,NA,3222,575,77,7,238
4946,Propranolol,259.339,C16H21NO2,"InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3",CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O,AQHHHDLHHXJYJD-UHFFFAOYSA-N,15,3,43,16,6,68,6,26,40,NA,1582,589,221,2502,221,957,1472,NA,7,205
4947,Propyl gallate,212.2,C10H12O5,"InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3",CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,ZTHYODDOHIVTJV-UHFFFAOYSA-N,16,1.8,15,1,1,5,NA,17,1,NA,943,63,63,314,NA,1069,63,NA,6,40
4951,Caradrin,530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3",CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-UHFFFAOYSA-N,6,1.9,5,NA,NA,NA,NA,NA,NA,NA,367,NA,NA,NA,NA,NA,NA,NA,1,5
4970,Protopine,353.4,C20H19NO5,"InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3",CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3,GPTFURBXHJWNHR-UHFFFAOYSA-N,15,2.8,5,3,NA,NA,NA,2,NA,NA,346,207,NA,NA,NA,138,NA,NA,3,10
4971,Protoporphyrin IX,562.7,C34H34N4O4,"InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)",CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C,ZCFFYALKHPIRKJ-UHFFFAOYSA-N,12,4.6,485,49,27,309,1,777,37,8,17239,1742,972,11122,59,27618,1355,284,8,1693
4976,Protriptyline,263.4,C19H21N,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3",CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13,BWPIARFWQZKAIA-UHFFFAOYSA-N,15,4.4,3,1,NA,1,NA,2,NA,NA,199,66,NA,66,NA,133,NA,NA,4,7
4978,Pseudohypericin,520.4,C30H16O9,"InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3",CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O,NODGUBIGZKATOM-UHFFFAOYSA-N,12,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
4991,Pyridostigmine,181.21,C9H13N2O2,"InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1",C[N+]1=CC=CC(=C1)OC(=O)N(C)C,RVOLLAQWKVFTGE-UHFFFAOYSA-N,13,0.7,24,5,NA,12,NA,10,5,2,1302,271,NA,651,NA,616,271,108,6,58
4992,Pyrilamine,285.4,C17H23N3O,"InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3",CN(C)CCN(CC1=CC=C(C=C1)OC)C2=CC=CC=N2,YECBIJXISLIIDS-UHFFFAOYSA-N,16,3.3,6,1,NA,4,NA,4,1,NA,320,53,NA,213,NA,213,53,NA,5,16
4993,Pyrimethamine,248.71,C12H13ClN4,"InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)",CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,WKSAUQYGYAYLPV-UHFFFAOYSA-N,16,2.7,NA,3,NA,NA,NA,4,1,NA,NA,149,NA,NA,NA,198,50,NA,3,8
4999,Quazepam,386.8,C17H11ClF4N2S,"InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2",C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F,IKMPWMZBZSAONZ-UHFFFAOYSA-N,13,4,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
5002,Quetiapine,383.5,C21H25N3O2S,"InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2",C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42,URKOMYMAXPYINW-UHFFFAOYSA-N,15,2.1,130,249,6,202,21,39,124,47,6010,11511,277,9338,971,1803,5732,2173,8,818
5004,Quinalizarin,272.21,C14H8O6,"InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H",C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O,VBHKTXLEJZIDJF-UHFFFAOYSA-N,11,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5011,Quipazine,213.28,C13H15N3,"InChI=1S/C13H15N3/c1-2-4-12-11(3-1)5-6-13(15-12)16-9-7-14-8-10-16/h1-6,14H,7-10H2",C1CN(CCN1)C2=NC3=CC=CC=C3C=C2,XRXDAJYKGWNHTQ-UHFFFAOYSA-N,13,1.5,NA,NA,1,NA,1,NA,4,NA,NA,NA,63,NA,63,NA,252,NA,3,6
5012,6-Nitroquipazine,258.279,C13H14N4O2,"InChI=1S/C13H14N4O2/c18-17(19)11-2-3-12-10(9-11)1-4-13(15-12)16-7-5-14-6-8-16/h1-4,9,14H,5-8H2",C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)[N+](=O)[O-],GGDBEAVVGFNWIA-UHFFFAOYSA-N,10,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5017,"[(2-Butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1h-inden-5-yl)oxy]acetic acid",399.3,C20H24Cl2O4,"InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)",CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,YAWWQIFONIPBKT-UHFFFAOYSA-N,8,6.5,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,149,NA,NA,2,3
5018,"7-Chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol",287.8,C17H18ClNO,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3",CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl,GOTMKOSCLKVOGG-UHFFFAOYSA-N,9,4,20,13,22,160,8,33,67,3,1018,661,1119,8141,407,1679,3409,173,8,326
5022,"2-(Hydroxymethyl)-5-[6-(1-phenylpropan-2-ylamino)purin-9-yl]oxolane-3,4-diol",385.4,C19H23N5O4,"InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)",CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O,RIRGCFBBHQEQQH-UHFFFAOYSA-N,6,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
5029,Rabeprazole,359.4,C18H21N3O3S,"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)",CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC,YREYEVIYCVEVJK-UHFFFAOYSA-N,14,1.9,2,5,NA,NA,NA,1,NA,NA,112,280,NA,NA,NA,56,NA,NA,3,8
5032,Racephedrine,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3",CC(C(C1=CC=CC=C1)O)NC,KWGRBVOPPLSCSI-UHFFFAOYSA-N,10,0.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,1,1
5033,"16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3",CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-UHFFFAOYSA-N,7,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
5035,Raloxifene,473.6,C28H27NO4S,"InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2",C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O,GZUITABIAKMVPG-UHFFFAOYSA-N,15,6.1,34,22,NA,12,NA,27,1,NA,1675,1084,NA,591,NA,1330,49,NA,5,96
5039,Ranisen,314.41,C13H22N4O3S,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3",CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C,VMXUWOKSQNHOCA-UHFFFAOYSA-N,13,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
5042,Rebamipide,370.8,C19H15ClN2O4,"InChI=1S/C19H15ClN2O4/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26)",C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl,ALLWOAVDORUJLA-UHFFFAOYSA-N,14,2.4,1,NA,NA,1,NA,3,NA,NA,61,NA,NA,61,NA,183,NA,NA,3,5
5052,"Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-",608.7,C33H40N2O9,"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3",COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,QEVHRUUCFGRFIF-UHFFFAOYSA-N,10,4,1,NA,NA,1,NA,NA,1,NA,67,NA,NA,67,NA,NA,67,NA,3,3
5053,Resmethrin,338.4,C22H26O3,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3",CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C,VEMKTZHHVJILDY-UHFFFAOYSA-N,16,6.1,5,NA,NA,17,1,14,3,NA,257,NA,NA,873,51,719,154,NA,5,40
5054,Resorcinol,110.11,C6H6O2,"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H",C1=CC(=CC(=C1)O)O,GHMLBKRAJCXXBS-UHFFFAOYSA-N,16,0.8,5,1,1,2,NA,4,NA,NA,288,100,58,115,NA,230,NA,NA,5,13
5063,"1,6-Bis(cyclohexyloximinocarbonyl)hexane",394.5,C20H34N4O4,"InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)",C1CCC(=NOC(=O)NCCCCCCNC(=O)ON=C2CCCCC2)CC1,RXSVYGIGWRDVQC-UHFFFAOYSA-N,9,3.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5064,"1-[3,4-Dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide",244.2,C8H12N4O5,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)",C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N,IWUCXVSUMQZMFG-UHFFFAOYSA-N,11,-1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,1,2
5069,Rilmazafone,475.3,C21H20Cl2N6O3,"InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)",CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl,KYHFRCPLIGODFH-UHFFFAOYSA-N,6,2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
5070,Riluzole,234.2,C8H5F3N2OS,"InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)",C1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N,FTALBRSUTCGOEG-UHFFFAOYSA-N,14,3.6,38,15,37,56,2,263,20,NA,2044,807,1990,3012,108,14147,1076,NA,7,431
5071,Rimantadine,179.3,C12H21N,"InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3",CC(C12CC3CC(C1)CC(C3)C2)N,UBCHPRBFMUDMNC-UHFFFAOYSA-N,15,2.6,1,NA,NA,7,NA,1,1,NA,60,NA,NA,419,NA,60,70,NA,4,10
5073,Risperidone,410.5,C23H27FN4O2,"InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3",CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,RAPZEAPATHNIPO-UHFFFAOYSA-N,16,2.7,211,406,23,106,40,35,162,27,8928,17178,973,4485,1692,1481,6854,1142,8,1010
5074,Ritanserin,477.6,C27H25F2N3OS,"InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3",CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3,JUQLTPCYUFPYKE-UHFFFAOYSA-N,14,5.2,4,3,NA,12,2,2,10,NA,233,175,NA,699,117,117,583,NA,6,33
5077,Exelon,250.34,C14H22N2O2,"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3",CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C,XSVMFMHYUFZWBK-UHFFFAOYSA-N,9,2.3,63,33,NA,4,NA,6,NA,1,4562,2390,NA,290,NA,435,NA,72,5,107
5078,Rizatriptan,269.34,C15H19N5,"InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3",CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3,ULFRLSNUDGIQQP-UHFFFAOYSA-N,15,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
5081,"Ethyl 8-azido-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate",326.31,C15H14N6O3,"InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3",CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)N=[N+]=[N-])C,CFSOJZTUTOQNIA-UHFFFAOYSA-N,10,1.8,1,1,NA,NA,NA,2,NA,NA,67,67,NA,NA,NA,134,NA,NA,3,4
5083,Bisindolylmaleimide IX,457.5,C25H23N5O2S,"InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)",CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N,DSXXEELGXBCYNQ-UHFFFAOYSA-N,9,3,3,2,NA,NA,NA,3,NA,NA,185,123,NA,NA,NA,185,NA,NA,3,8
5086,"4-Thiazolecarboxamide, N-(2-aminoethyl)-5-(3-fluorophenyl)-",265.31,C12H12FN3OS,"InChI=1S/C12H12FN3OS/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14/h1-3,6-7H,4-5,14H2,(H,15,17)",C1=CC(=CC(=C1)F)C2=C(N=CS2)C(=O)NCCN,SCKBPXUWGMKLDM-UHFFFAOYSA-N,9,1.4,3,NA,1,3,NA,3,NA,NA,245,NA,85,245,NA,245,NA,NA,4,10
5087,4-(3-Butoxy-4-methoxybenzyl)-2-imidazolidinone,278.35,C15H22N2O3,"InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)",CCCCOC1=C(C=CC(=C1)CC2CNC(=O)N2)OC,PDMUULPVBYQBBK-UHFFFAOYSA-N,11,2.4,2,1,NA,2,NA,1,NA,NA,132,66,NA,132,NA,66,NA,NA,4,6
5090,Rofecoxib,314.4,C17H14O4S,"InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3",CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3,RZJQGNCSTQAWON-UHFFFAOYSA-N,15,2.3,58,18,4,6,NA,24,NA,NA,3019,937,208,312,NA,1249,NA,NA,5,110
5092,Rolipram,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)",COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3,HJORMJIFDVBMOB-UHFFFAOYSA-N,14,2.2,29,4,5,9,NA,28,NA,1,1584,219,273,492,NA,1530,NA,55,6,76
5095,Ropinirole,260.37,C16H24N2O,"InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)",CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,UHSKFQJFRQCDBE-UHFFFAOYSA-N,15,2.7,7,11,1,457,8,35,75,1,406,637,58,26480,464,2028,4346,58,8,595
5100,Aurin,290.3,C19H14O3,"InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H",C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,FYEHYMARPSSOBO-UHFFFAOYSA-N,10,3.9,2,NA,NA,1,NA,3,NA,NA,146,NA,NA,73,NA,219,NA,NA,3,6
5104,Roxarsone,263.04,C6H6AsNO6,"InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)",C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,XMVJITFPVVRMHC-UHFFFAOYSA-N,15,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
5114,"1H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aS,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3",CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-UHFFFAOYSA-N,10,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
5115,4-Carboxyphenylglycine,195.17,C9H9NO4,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)",C1=CC(=CC=C1C(C(=O)O)N)C(=O)O,VTMJKPGFERYGJF-UHFFFAOYSA-N,8,-2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
5117,"4-Propyl-3,4,4a,10b-tetrahydro-2h,5h-chromeno[4,3-b][1,4]oxazin-9-ol",249.3,C14H19NO3,"InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3",CCCN1CCOC2C1COC3=C2C=C(C=C3)O,YOILXOMTHPUMRG-UHFFFAOYSA-N,7,2,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,161,NA,80,NA,NA,2,3
5120,N-[(1-Ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide,404.24,C15H21IN2O3,"InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)",CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)I)OC,CANPFCFJURGKAX-UHFFFAOYSA-N,9,2.3,6,5,9,58,6,9,50,4,395,329,592,3817,395,592,3290,263,8,147
5125,Tribufos,314.5,C12H27OPS3,"InChI=1S/C12H27OPS3/c1-4-7-10-15-14(13,16-11-8-5-2)17-12-9-6-3/h4-12H2,1-3H3",CCCCSP(=O)(SCCCC)SCCCC,ZOKXUAHZSKEQSS-UHFFFAOYSA-N,15,3.2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
5138,S-Benzylthiourea,166.25,C8H10N2S,"InChI=1S/C8H10N2S/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)",C1=CC=C(C=C1)CSC(=N)N,GTRLQRHWPXEBLF-UHFFFAOYSA-N,7,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5139,s-Ethylisothiourea,104.18,C3H8N2S,"InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)",CCSC(=N)N,VFIZBHJTOHUOEK-UHFFFAOYSA-N,10,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
5142,"Carbamimidothioic acid, methyl ester",90.15,C2H6N2S,"InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)",CSC(=N)N,SDDKIZNHOCEXTF-UHFFFAOYSA-N,12,0.2,NA,NA,1,3,NA,2,2,NA,NA,NA,67,200,NA,148,133,NA,4,8
5143,Saccharin,183.19,C7H5NO3S,"InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)",C1=CC=C2C(=C1)C(=O)NS2(=O)=O,CVHZOJJKTDOEJC-UHFFFAOYSA-N,18,0.9,13,9,6,6,NA,6,NA,NA,655,454,302,302,NA,302,NA,NA,5,40
5144,Safrole,162.18,C10H10O2,"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",C=CCC1=CC2=C(C=C1)OCO2,ZMQAAUBTXCXRIC-UHFFFAOYSA-N,15,3,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
5147,Salicylamide,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)",C1=CC=C(C(=C1)C(=O)N)O,SKZKKFZAGNVIMN-UHFFFAOYSA-N,16,1.3,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
5152,Salmeterol,415.6,C25H37NO4,"InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2",C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O,GIIZNNXWQWCKIB-UHFFFAOYSA-N,15,3.9,NA,NA,NA,3,NA,4,NA,NA,NA,NA,NA,153,NA,205,NA,NA,2,7
5154,Sanguinarine,332.3,C20H14NO4,"InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1",C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6,INVGWHRKADIJHF-UHFFFAOYSA-N,11,4.4,3,NA,1,NA,NA,6,NA,NA,182,NA,61,NA,NA,365,NA,NA,3,10
5160,Sarpogrelate,429.5,C24H31NO6,"InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)",CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O,FFYNAVGJSYHHFO-UHFFFAOYSA-N,11,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
5161,Salsalate,258.23,C14H10O5,"InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)",C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O,WVYADZUPLLSGPU-UHFFFAOYSA-N,14,3,4,NA,NA,NA,NA,3,NA,NA,269,NA,NA,NA,NA,202,NA,NA,2,7
5163,"Benzo(1,2-b:4,5-b')dipyrrole-1(2H)-carboxamide, 3,5-dihydro-5-methyl-N-3-pyridinyl-",292.33,C17H16N4O,"InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)",CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21,QJQORSLQNXDVGE-UHFFFAOYSA-N,9,1.7,2,NA,NA,7,NA,1,NA,NA,144,NA,NA,505,NA,72,NA,NA,3,10
5166,"Cyclohexanol, 4-(4-(4-fluorophenyl)-5-(2-methoxy-4-pyrimidinyl)-1H-imidazol-1-yl)-, trans-",368.4,C20H21FN4O2,"InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(13-2-4-14(21)5-3-13)23-12-25(19)15-6-8-16(26)9-7-15/h2-5,10-12,15-16,26H,6-9H2,1H3",COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=C(C=C4)F,ZQUSFAUAYSEREK-UHFFFAOYSA-N,9,2.6,2,NA,NA,3,NA,6,NA,NA,139,NA,NA,208,NA,416,NA,NA,3,11
5169,4-(4-Fluorophenyl)-2-(4-hydroxyphenyl)-5-(4-pyridyl)imidazole,331.3,C20H14FN3O,"InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)",C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O,QHKYPYXTTXKZST-UHFFFAOYSA-N,10,3.7,8,1,1,4,NA,18,NA,NA,453,57,57,226,NA,1019,NA,NA,5,32
5173,"n,n'-Dihydroxyoctanediamide",204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c11-7(9-13)5-3-1-2-4-6-8(12)10-14/h13-14H,1-6H2,(H,9,11)(H,10,12)",C(CCCC(=O)NO)CCC(=O)NO,IDQPVOFTURLJPT-UHFFFAOYSA-N,8,-0.5,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5184,(-)-Scopolamine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3",CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4,STECJAGHUSJQJN-UHFFFAOYSA-N,14,0.9,835,303,12,68,7,248,28,6,38418,13941,552,3129,322,11410,1288,276,8,1507
5186,Scriptaid,326.3,C18H18N2O4,"InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)",C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)NO,JTDYUFSDZATMKU-UHFFFAOYSA-N,10,2,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,147,NA,NA,2,3
5191,2-(Diethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate,300.78,C14H21ClN2O3,"InChI=1S/C14H21ClN2O3/c1-4-17(5-2)6-7-20-14(18)10-8-11(15)12(16)9-13(10)19-3/h8-9H,4-7,16H2,1-3H3",CCN(CC)CCOC(=O)C1=CC(=C(C=C1OC)N)Cl,FFNWMBDISAYHDC-UHFFFAOYSA-N,9,3.2,1,1,1,1,NA,1,NA,NA,77,77,77,77,NA,77,NA,NA,5,5
5192,Sebacic acid,202.25,C10H18O4,"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)",C(CCCCC(=O)O)CCCC(=O)O,CXMXRPHRNRROMY-UHFFFAOYSA-N,14,2.1,2,NA,NA,2,NA,4,NA,NA,132,NA,NA,132,NA,264,NA,NA,3,8
5195,Deprenyl,187.28,C13H17N,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3",CC(CC1=CC=CC=C1)N(C)CC#C,MEZLKOACVSPNER-UHFFFAOYSA-N,10,2.8,64,13,3,327,7,77,147,2,3698,751,173,18896,404,4449,8494,116,8,640
5196,Semicarbazide,75.07,CH5N3O,"InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)",C(=O)(N)NN,DUIOPKIIICUYRZ-UHFFFAOYSA-N,13,-1.8,25,4,NA,1,NA,8,1,NA,1494,239,NA,60,NA,478,60,NA,5,39
5202,Serotonin,176.21,C10H12N2O,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2",C1=CC2=C(C=C1O)C(=CN2)CCN,QZAYGJVTTNCVMB-UHFFFAOYSA-N,15,0.2,1227,680,163,1601,56,988,586,44,35142,19476,4668,45854,1604,28297,16784,1260,8,5345
5206,Sevoflurane,200.05,C4H3F7O,"InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2",C(OC(C(F)(F)F)C(F)(F)F)F,DFEYYRMXOJXZRJ-UHFFFAOYSA-N,14,2.8,43,13,3,11,NA,86,3,1,1874,567,131,479,NA,3748,131,44,7,160
5210,Sibutramine,279.8,C17H26ClN,"InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3",CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C,UNAANXDKBXWMLN-UHFFFAOYSA-N,14,5.4,1,NA,NA,1,NA,2,NA,NA,56,NA,NA,56,NA,111,NA,NA,3,4
5213,Silymarin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-UHFFFAOYSA-N,15,2.4,34,5,NA,23,NA,37,7,NA,1691,249,NA,1144,NA,1840,348,NA,5,106
5215,Sulfadiazine,250.28,C10H10N4O2S,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,SEEPANYCNGTZFQ-UHFFFAOYSA-N,14,-0.1,5,3,1,2,NA,4,2,NA,247,148,49,99,NA,198,99,NA,6,17
5216,Simazine,201.66,C7H12ClN5,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",CCNC1=NC(=NC(=N1)Cl)NCC,ODCWYMIRDDJXKW-UHFFFAOYSA-N,15,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
5219,Linsidomine,170.17,C6H10N4O2,"InChI=1S/C6H10N4O2/c7-6-5-10(8-12-6)9-1-3-11-4-2-9/h5,7H,1-4H2",C1COCCN1[N+]2=CC(=N)O[N-]2,FKDHHVKWGRFRTG-UHFFFAOYSA-N,9,0.6,9,2,1,11,NA,30,3,NA,535,119,59,654,NA,1783,178,NA,6,56
5228,"6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole",297.4,C16H12FN3S,"InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2",C1CSC2=NC(=C(N21)C3=CC=NC=C3)C4=CC=C(C=C4)F,YOELZIQOLWZLQC-UHFFFAOYSA-N,10,2.9,NA,NA,1,1,NA,1,NA,NA,NA,NA,74,74,NA,74,NA,NA,3,3
5230,3-Aminopropyl(methyl)phosphinic Acid,137.12,C4H12NO2P,"InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7)",CP(=O)(CCCN)O,NHVRIDDXGZPJTJ-UHFFFAOYSA-N,10,-4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5231,S-Nitroso-N-acetyl-DL-penicillamine,220.25,C7H12N2O4S,"InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)",CC(=O)NC(C(=O)O)C(C)(C)SN=O,ZIIQCSMRQKCOCT-UHFFFAOYSA-N,8,-0.3,8,NA,NA,6,NA,17,3,NA,440,NA,NA,330,NA,934,165,NA,4,34
5237,Fluoroacetic acid,78.04,C2H3FO2,"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)",C(C(=O)O)F,QEWYKACRFQMRMB-UHFFFAOYSA-N,14,0.2,1,NA,NA,1,NA,4,NA,NA,66,NA,NA,66,NA,262,NA,NA,3,6
5240,Iodoacetic acid,185.95,C2H3IO2,"InChI=1S/C2H3IO2/c3-1-2(4)5/h1H2,(H,4,5)",C(C(=O)O)I,JDNTWHVOXJZDSN-UHFFFAOYSA-N,13,0.5,6,1,3,NA,NA,17,NA,NA,325,54,176,NA,NA,921,NA,NA,4,27
5243,Picosulfuric acid,437.4,C18H15NO8S2,"InChI=1S/C18H15NO8S2/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25/h1-12,18H,(H,20,21,22)(H,23,24,25)",C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)O)C3=CC=C(C=C3)OS(=O)(=O)O,UJIDKYTZIQTXPM-UHFFFAOYSA-N,9,2.4,NA,4,NA,1,NA,NA,NA,NA,NA,264,NA,66,NA,NA,NA,NA,2,5
5245,Risedronic acid,283.11,C7H11NO7P2,"InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)",C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O,IIDJRNMFWXDHID-UHFFFAOYSA-N,15,-3.1,11,3,NA,7,NA,3,NA,NA,582,159,NA,370,NA,159,NA,NA,4,24
5247,"Ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-",515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)",CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,WBWWGRHZICKQGZ-UHFFFAOYSA-N,4,2.2,2,NA,NA,1,NA,NA,NA,NA,107,NA,NA,53,NA,NA,NA,NA,2,3
5253,Sotalol,272.37,C12H20N2O3S,"InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3",CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O,ZBMZVLHSJCTVON-UHFFFAOYSA-N,13,0.2,1,1,NA,NA,NA,1,NA,NA,51,51,NA,NA,NA,51,NA,NA,3,3
5265,Spiperone,395.5,C23H26FN3O2,"InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)",C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F,DKGZKTPJOSAWFA-UHFFFAOYSA-N,14,3,13,8,11,81,8,11,54,NA,714,440,604,4450,440,604,2967,NA,7,186
5266,Spiramycin (undefined stereochemistry),843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3",CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-UHFFFAOYSA-N,12,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5269,Splitomicin,198.22,C13H10O2,"InChI=1S/C13H10O2/c14-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)15-13/h1-5,7H,6,8H2",C1CC(=O)OC2=C1C3=CC=CC=C3C=C2,ISFPDBUKMJDAJH-UHFFFAOYSA-N,8,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5270,9-(Tetrahydrofuran-2-yl)-9h-purin-6-amine,205.22,C9H11N5O,"InChI=1S/C9H11N5O/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2,(H2,10,11,12)",C1CC(OC1)N2C=NC3=C(N=CN=C32)N,UKHMZCMKHPHFOT-UHFFFAOYSA-N,11,0.4,1,NA,NA,NA,NA,6,NA,NA,63,NA,NA,NA,NA,376,NA,NA,2,7
5275,4-[6-Amino-3-(4-methoxyphenyl)-1-pyridazin-1-iumyl]butanoic acid,288.32,C15H18N3O3,"InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1",COC1=CC=C(C=C1)C2=N[N+](=C(C=C2)N)CCCC(=O)O,ACVGNKYJVGNLIL-UHFFFAOYSA-O,6,1.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5279,Staurosporine HCl,466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)",CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-UHFFFAOYSA-N,10,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
5281,Stearic acid,284.5,C18H36O2,"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCCCC(=O)O,QIQXTHQIDYTFRH-UHFFFAOYSA-N,16,7.4,27,6,2,9,NA,20,NA,1,1351,300,100,450,NA,1000,NA,50,6,65
5291,Imatinib,493.6,C29H31N7O,"InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)",CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,KTUFNOKKBVMGRW-UHFFFAOYSA-N,15,3.5,21,1,2,10,NA,12,NA,NA,838,46,93,399,NA,479,NA,NA,5,46
5293,"2-(4,6-Dimethoxy-3,5,11-trimethyltrideca-7,9,11-trienyl)-8-hydroxy-5,7-dimethoxy-3-methylchromen-4-one",514.6,C30H42O7,"InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3",CC=C(C)C=CC=CC(C(C)C(C(C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC,UZHDGDDPOPDJGM-UHFFFAOYSA-N,6,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5297,"D-Streptamine, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1.fwdarw.2)-O-5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl-(1.fwdarw.4)-N,N'-bis(aminoiminomethyl)-",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)",CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-UHFFFAOYSA-N,5,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
5298,Streptonigrin,506.5,C25H22N4O8,"InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)",CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O,PVYJZLYGTZKPJE-UHFFFAOYSA-N,13,1.8,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
5300,Streptozotocin;U 9889,265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)",CN(C(=O)NC1C(C(C(OC1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-UHFFFAOYSA-N,12,-1.4,626,236,3,21,NA,469,3,NA,21069,7943,101,707,NA,15785,101,NA,6,1358
5311,Vorinostat,264.32,C14H20N2O3,"InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)",C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO,WAEXFXRVDQXREF-UHFFFAOYSA-N,15,1.9,25,3,12,7,NA,59,NA,NA,1224,147,587,343,NA,2888,NA,NA,5,106
5312,"4,6-Dioxoheptanoic acid",158.15,C7H10O4,"InChI=1S/C7H10O4/c1-5(8)4-6(9)2-3-7(10)11/h2-4H2,1H3,(H,10,11)",CC(=O)CC(=O)CCC(=O)O,WYEPBHZLDUPIOD-UHFFFAOYSA-N,12,-0.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,190,NA,NA,1,3
5314,Succinylcholine,290.4,C14H30N2O4,"InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2",C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,AXOIZCJOOAYSMI-UHFFFAOYSA-N,15,0.6,10,3,7,5,NA,2,1,NA,474,142,332,237,NA,95,47,NA,6,28
5320,Sulfacetamide,214.24,C8H10N2O3S,"InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)",CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,SKIVFJLNDNKQPD-UHFFFAOYSA-N,15,-1,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
5324,Sulfaguanidine,214.25,C7H10N4O2S,"InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)",C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N,BRBKOPJOKNSWSG-UHFFFAOYSA-N,12,-0.7,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5327,Sulfamethazine,278.33,C12H14N4O2S,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,ASWVTGNCAZCNNR-UHFFFAOYSA-N,16,0.3,4,NA,NA,3,NA,NA,NA,NA,237,NA,NA,178,NA,NA,NA,NA,2,7
5328,Sulfamethizole,270.3,C9H10N4O2S2,"InChI=1S/C9H10N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3,(H,12,13)",CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N,VACCAVUAMIDAGB-UHFFFAOYSA-N,15,0.5,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5329,Sulfamethoxazole,253.28,C10H11N3O3S,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,JLKIGFTWXXRPMT-UHFFFAOYSA-N,16,0.9,2,1,1,NA,1,2,NA,NA,94,47,47,NA,47,94,NA,NA,5,7
5330,Sulfamethoxypyridazine,280.31,C11H12N4O3S,"InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N,VLYWMPOKSSWJAL-UHFFFAOYSA-N,12,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
5333,Sulfanilamide,172.21,C6H8N2O2S,"InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)",C1=CC(=CC=C1N)S(=O)(=O)N,FDDDEECHVMSUSB-UHFFFAOYSA-N,17,-0.6,37,4,2,3,NA,16,1,1,1718,186,93,139,NA,743,46,46,7,64
5335,Sulfaphenazole,314.4,C15H14N4O2S,"InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2",C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N,QWCJHSGMANYXCW-UHFFFAOYSA-N,13,1.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,68,NA,137,NA,NA,2,3
5336,Sulfapyridine,249.29,C11H11N3O2S,"InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)",C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,GECHUMIMRBOMGK-UHFFFAOYSA-N,15,0,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,1,1
5339,Sulfasalazine,398.4,C18H14N4O5S,"InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,23H,(H,19,22)(H,24,25)",C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O,NCEXYHBECQHGNR-UHFFFAOYSA-N,16,-0.7,13,4,NA,7,NA,19,1,NA,592,182,NA,319,NA,866,46,NA,5,44
5342,Sulfinpyrazone,404.5,C23H20N2O3S,"InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2",C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CCS(=O)C4=CC=CC=C4,MBGGBVCUIVRRBF-UHFFFAOYSA-N,16,2.3,NA,1,NA,1,NA,1,NA,NA,NA,60,NA,60,NA,60,NA,NA,3,3
5345,"4,5,6,7-Tetrabromo-3',3''-disulfophenolphthalein",794,C20H10Br4O10S2,"InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)",C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O,OHTXTCNTQJFRIG-UHFFFAOYSA-N,8,5.2,1,NA,NA,2,NA,NA,2,NA,57,NA,NA,114,NA,NA,114,NA,3,5
5350,Sulforaphane,177.3,C6H11NOS2,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3",CS(=O)CCCCN=C=S,SUVMJBTUFCVSAD-UHFFFAOYSA-N,12,1.4,33,5,7,28,NA,94,3,NA,1702,258,361,1444,NA,4847,155,NA,6,170
5354,2-(Octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol,337.6,C20H35NOS,"InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3",CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O,BFCDFTHTSVTWOG-UHFFFAOYSA-N,10,5.8,3,3,NA,NA,NA,1,NA,NA,216,216,NA,NA,NA,72,NA,NA,3,7
5355,Sulpiride,341.4,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)",CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC,BGRJTUBHPOOWDU-UHFFFAOYSA-N,15,0.6,15,10,16,94,16,8,61,3,759,506,810,4759,810,405,3088,152,8,223
5357,Sultopride,354.5,C17H26N2O4S,"InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)",CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC,UNRHXEPDKXPRTM-UHFFFAOYSA-N,10,1.6,2,2,NA,NA,NA,NA,NA,NA,146,146,NA,NA,NA,NA,NA,NA,2,4
5358,Sumatriptan,295.4,C14H21N3O2S,"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3",CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C,KQKPFRSPSRPDEB-UHFFFAOYSA-N,16,0.9,2,1,NA,3,NA,1,3,NA,102,51,NA,153,NA,51,153,NA,5,10
5361,Suramin,1297.3,C51H40N6O23S6,"InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)",CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C,FIAFUQMPZJWCLV-UHFFFAOYSA-N,13,1.5,6,NA,NA,2,NA,17,NA,NA,305,NA,NA,102,NA,863,NA,NA,3,25
5372,8-Epi Tacrolimus,804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3",CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC,QJJXYPPXXYFBGM-UHFFFAOYSA-N,10,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
5374,Talipexole,209.31,C10H15N3S,"InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)",C=CCN1CCC2=C(CC1)SC(=N2)N,DHSSDEDRBUKTQY-UHFFFAOYSA-N,11,1.5,NA,1,2,19,1,4,10,1,NA,93,141,1342,93,283,706,93,7,38
5379,Gatifloxacin,375.4,C19H22FN3O4,"InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)",CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F,XUBOMFCQGDBHNK-UHFFFAOYSA-N,15,-0.7,1,2,NA,NA,NA,1,NA,NA,55,110,NA,NA,NA,55,NA,NA,3,4
5381,Tazarotene,351.5,C21H21NO2S,"InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3",CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C,OGQICQVSFDPSEI-UHFFFAOYSA-N,15,4.9,1,NA,NA,NA,NA,1,1,NA,60,NA,NA,NA,NA,60,60,NA,3,3
5386,Tegafur,200.17,C8H9FN2O3,"InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)",C1CC(OC1)N2C=C(C(=O)NC2=O)F,WFWLQNSHRPWKFK-UHFFFAOYSA-N,15,-0.3,2,4,NA,NA,NA,NA,NA,NA,102,205,NA,NA,NA,NA,NA,NA,2,6
5387,Telenzepine,370.5,C19H22N4O2S,"InChI=1S/C19H22N4O2S/c1-13-18-14(12-26-13)19(25)20-15-5-3-4-6-16(15)23(18)17(24)11-22-9-7-21(2)8-10-22/h3-6,12H,7-11H2,1-2H3,(H,20,25)",CC1=C2C(=CS1)C(=O)NC3=CC=CC=C3N2C(=O)CN4CCN(CC4)C,VSWPGAIWKHPTKX-UHFFFAOYSA-N,10,1.7,5,1,NA,3,NA,1,2,NA,363,73,NA,218,NA,73,145,NA,5,12
5391,Temazepam,300.74,C16H13ClN2O2,"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3",CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,SEQDDYPDSLOBDC-UHFFFAOYSA-N,14,2.2,1,9,NA,1,1,2,2,NA,60,544,NA,60,60,121,121,NA,6,16
5392,Temephos,466.5,C16H20O6P2S3,"InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3",COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC,WWJZWCUNLNYYAU-UHFFFAOYSA-N,15,6,4,1,NA,NA,NA,NA,NA,NA,246,61,NA,NA,NA,NA,NA,NA,2,5
5394,Temozolomide,194.15,C6H6N6O2,"InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)",CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,BPEGJWRSRHCHSN-UHFFFAOYSA-N,15,-1.1,6,6,1,1,NA,12,NA,NA,255,255,43,43,NA,511,NA,NA,5,26
5395,"4-Piperidinol, 1-hydroxy-2,2,6,6-tetramethyl-",173.25,C9H19NO2,"InChI=1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3",CC1(CC(CC(N1O)(C)C)O)C,CSGAUKGQUCHWDP-UHFFFAOYSA-N,9,0.9,1,NA,1,4,NA,3,NA,NA,68,NA,68,274,NA,205,NA,NA,4,9
5401,Terazosin,387.4,C19H25N5O4,"InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)",COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)OC,VCKUSRYTPJJLNI-UHFFFAOYSA-N,15,1.4,1,4,NA,5,NA,6,2,NA,93,233,NA,291,NA,349,116,NA,5,18
5403,Terbutaline,225.28,C12H19NO3,"InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3",CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O,XWTYSIMOBUGWOL-UHFFFAOYSA-N,13,0.9,NA,2,NA,NA,NA,NA,NA,NA,NA,102,NA,NA,NA,NA,NA,NA,1,2
5405,Terfenadine,471.7,C32H41NO2,"InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3",CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,GUGOEEXESWIERI-UHFFFAOYSA-N,16,6.6,NA,1,NA,1,NA,1,NA,NA,NA,56,NA,56,NA,56,NA,NA,3,3
5406,Tergurid; Terguride; trans-Dihydrolisuride,340.5,C20H28N4O,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)",CCN(CC)C(=O)NC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C,JOAHPSVPXZTVEP-UHFFFAOYSA-N,5,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,2,2
5411,Tetracaine,264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3",CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C,GKCBAIGFKIBETG-UHFFFAOYSA-N,14,3.7,2,1,1,1,NA,1,NA,NA,110,55,55,55,NA,55,NA,NA,5,6
5413,Tetraethylammonium,130.25,C8H20N,"InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1",CC[N+](CC)(CC)CC,CBXCPBUEXACCNR-UHFFFAOYSA-N,13,1.7,19,2,NA,11,NA,10,2,NA,984,104,NA,570,NA,518,104,NA,5,44
5417,Rotundine,355.4,C21H25NO4,"InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3",COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC,AEQDJSLRWYMAQI-UHFFFAOYSA-N,9,3.2,1,NA,NA,1,NA,2,NA,NA,69,NA,NA,69,NA,139,NA,NA,3,4
5418,"1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline",343.4,C20H25NO4,"InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3",COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC,YXWQTVWJNHKSCC-UHFFFAOYSA-N,7,3.2,NA,NA,NA,5,NA,1,NA,NA,NA,NA,NA,434,NA,87,NA,NA,2,6
5420,"Diphosphoramide, N,N',N'',N'''-tetrakis(1-methylethyl)-",342.36,C12H32N4O3P2,"InChI=1S/C12H32N4O3P2/c1-9(2)13-20(17,14-10(3)4)19-21(18,15-11(5)6)16-12(7)8/h9-12H,1-8H3,(H2,13,14,17)(H2,15,16,18)",CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,IOIMDJXKIMCMIG-UHFFFAOYSA-N,10,1,6,NA,NA,NA,NA,1,NA,NA,429,NA,NA,NA,NA,71,NA,NA,2,7
5425,3-Hydroxyaspartic acid,149.1,C4H7NO5,"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)",C(C(C(=O)O)O)(C(=O)O)N,YYLQUHNPNCGKJQ-UHFFFAOYSA-N,6,-4.4,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
5426,Thalidomide,258.23,C13H10N2O4,"InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)",C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,UEJJHQNACJXSKW-UHFFFAOYSA-N,16,0.3,22,7,1,15,NA,32,1,NA,952,303,43,649,NA,1385,43,NA,6,78
5429,Theobromine,180.16,C7H8N4O2,"InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)",CN1C=NC2=C1C(=O)NC(=O)N2C,YAPQBXQYLJRXSA-UHFFFAOYSA-N,16,-0.8,14,5,NA,5,NA,12,NA,NA,866,309,NA,309,NA,742,NA,NA,4,36
5430,Thiabendazole,201.25,C10H7N3S,"InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)",C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,WJCNZQLZVWNLKY-UHFFFAOYSA-N,18,2.5,NA,NA,NA,2,NA,2,2,NA,NA,NA,NA,110,NA,110,110,NA,3,6
5437,"2,4-Thiazolidinedione",117.13,C3H3NO2S,"InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",C1C(=O)NC(=O)S1,ZOBPZXTWZATXDG-UHFFFAOYSA-N,12,0.1,24,6,4,14,NA,22,2,NA,1219,305,203,711,NA,1118,102,NA,6,72
5440,Thiethylperazine,399.6,C22H29N3S2,"InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3",CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C,XCTYLCDETUVOIP-UHFFFAOYSA-N,14,5.4,NA,2,NA,2,2,1,3,NA,NA,138,NA,138,138,69,207,NA,5,10
5443,Thiosalicylic acid,154.19,C7H6O2S,"InChI=1S/C7H6O2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H,(H,8,9)",C1=CC=C(C(=C1)C(=O)O)S,NBOMNTLFRHMDEZ-UHFFFAOYSA-N,12,2.4,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
5452,Thioridazine,370.6,C21H26N2S2,"InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3",CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC,KLBQZWRITKRQQV-UHFFFAOYSA-N,15,5.9,25,24,4,8,4,5,14,NA,1345,1292,215,431,215,269,753,NA,7,84
5453,Thiotepa,189.22,C6H12N3PS,"InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2",C1CN1P(=S)(N2CC2)N3CC3,FOCVUCIESVLUNU-UHFFFAOYSA-N,15,0.5,NA,2,NA,NA,1,1,1,NA,NA,102,NA,NA,51,51,51,NA,4,5
5454,Thiothixene,443.6,C23H29N3O2S2,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3",CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,GFBKORZTTCHDGY-UHFFFAOYSA-N,14,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
5455,Thiram,240.4,C6H12N2S4,InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3,CN(C)C(=S)SSC(=S)N(C)C,KUAZQDVKQLNFPE-UHFFFAOYSA-N,17,1.7,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,60,60,NA,2,2
5467,Tiapride,328.4,C15H24N2O4S,"InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)",CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,JTVPZMFULRWINT-UHFFFAOYSA-N,13,0.9,8,15,18,13,5,5,20,1,497,932,1119,808,311,311,1243,62,8,85
5468,Tiaprofenic acid,260.31,C14H12O3S,"InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)",CC(C1=CC=C(S1)C(=O)C2=CC=CC=C2)C(=O)O,GUHPRPJDBZHYCJ-UHFFFAOYSA-N,14,3.3,1,1,NA,NA,NA,NA,NA,NA,65,65,NA,NA,NA,NA,NA,NA,2,2
5472,Ticlopidine,263.8,C14H14ClNS,"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl,PHWBOXQYWZNQIN-UHFFFAOYSA-N,13,3.6,5,8,NA,2,NA,1,NA,NA,254,406,NA,102,NA,51,NA,NA,4,16
5475,Tilorone,410.5,C25H34N2O3,"InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3",CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC,MPMFCABZENCRHV-UHFFFAOYSA-N,14,4.7,2,1,NA,1,NA,1,NA,1,132,66,NA,66,NA,66,NA,66,5,6
5479,Tinidazole,247.27,C8H13N3O4S,"InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3",CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C,HJLSLZFTEKNLFI-UHFFFAOYSA-N,16,-0.4,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,NA,NA,NA,1,1
5483,Tiopronin,163.2,C5H9NO3S,"InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)",CC(C(=O)NCC(=O)O)S,YTGJWQPHMWSCST-UHFFFAOYSA-N,14,-0.1,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
5487,Tizanidine,253.71,C9H8ClN5S,"InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)",C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl,XFYDIVBRZNQMJC-UHFFFAOYSA-N,14,1.1,1,NA,NA,4,NA,1,NA,NA,61,NA,NA,246,NA,61,NA,NA,3,6
5494,"8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate",395.5,C22H37NO5,"InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3",CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC,IBQMHBGFMLHHLE-UHFFFAOYSA-N,9,5,3,NA,NA,NA,NA,3,NA,NA,191,NA,NA,NA,NA,191,NA,NA,2,6
5504,Tolazoline,160.22,C10H12N2,"InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)",C1CN=C(N1)CC2=CC=CC=C2,JIVZKJJQOZQXQB-UHFFFAOYSA-N,14,2.6,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
5505,Tolbutamide,270.35,C12H18N2O3S,"InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)",CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,JLRGJRBPOGGCBT-UHFFFAOYSA-N,16,2.3,11,NA,NA,15,NA,7,3,NA,551,NA,NA,752,NA,351,150,NA,4,36
5509,Tolmetin,257.279,C15H15NO3,"InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)",CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O,UPSPUYADGBWSHF-UHFFFAOYSA-N,15,2.8,2,NA,NA,1,NA,2,NA,NA,130,NA,NA,65,NA,130,NA,NA,3,5
5510,Tolnaftate,307.4,C19H17NOS,"InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3",CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2,FUSNMLFNXJSCDI-UHFFFAOYSA-N,15,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
5511,Tolperisone,245.36,C16H23NO,"InChI=1S/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3",CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2,FSKFPVLPFLJRQB-UHFFFAOYSA-N,14,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
5513,alpha-Tomatine,1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3",CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-UHFFFAOYSA-N,12,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,210,NA,NA,1,3
5519,"N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine",424.5,C26H28N6,"InChI=1S/C26H28N6/c1-5-13-27-23(9-1)19-31(20-24-10-2-6-14-28-24)17-18-32(21-25-11-3-7-15-29-25)22-26-12-4-8-16-30-26/h1-16H,17-22H2",C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4,CVRXLMUYFMERMJ-UHFFFAOYSA-N,11,2.1,8,1,NA,2,NA,10,2,NA,503,63,NA,126,NA,629,126,NA,5,23
5524,Tramazoline,215.29,C13H17N3,"InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)",C1CCC2=C(C1)C=CC=C2NC3=NCCN3,QQJLHRRUATVHED-UHFFFAOYSA-N,13,2,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
5526,Tranexamic acid,157.21,C8H15NO2,"InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)",C1CC(CCC1CN)C(=O)O,GYDJEQRTZSCIOI-UHFFFAOYSA-N,15,-2,4,2,NA,2,NA,7,NA,NA,183,92,NA,92,NA,320,NA,NA,4,15
5530,Tranylcypromine,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2",C1C(C1N)C2=CC=CC=C2,AELCINSCMGFISI-UHFFFAOYSA-N,15,1.5,10,4,NA,20,1,14,10,1,571,228,NA,1141,57,799,571,57,7,60
5533,Trazodone,371.9,C19H22ClN5O,"InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2",C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl,PHLBKPHSAVXXEF-UHFFFAOYSA-N,16,2.8,61,81,3,17,4,16,16,6,3267,4338,161,910,214,857,857,321,8,204
5534,Tremorine,192.3,C12H20N2,"InChI=1S/C12H20N2/c1-2-8-13(7-1)11-5-6-12-14-9-3-4-10-14/h1-4,7-12H2",C1CCN(C1)CC#CCN2CCCC2,JSUAJTLKVREZHV-UHFFFAOYSA-N,7,1.3,NA,NA,1,6,1,NA,4,NA,NA,NA,71,426,71,NA,284,NA,4,12
5541,Triacetin,218.2,C9H14O6,"InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3",CC(=O)OCC(COC(=O)C)OC(=O)C,URAYPUMNDPQOKB-UHFFFAOYSA-N,16,0.2,1,NA,NA,1,NA,5,NA,NA,70,NA,NA,70,NA,349,NA,NA,3,7
5546,Triamterene,253.26,C12H11N7,"InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)",C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,FNYLWPVRPXGIIP-UHFFFAOYSA-N,16,1,2,NA,NA,NA,NA,1,NA,NA,118,NA,NA,NA,NA,59,NA,NA,2,3
5556,Triazolam,343.2,C17H12Cl2N4,"InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3",CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl,JOFWLTCLBGQGBO-UHFFFAOYSA-N,16,2.4,5,6,NA,1,NA,NA,2,NA,287,345,NA,57,NA,NA,115,NA,4,14
5561,Trichlormethine,204.5,C6H12Cl3N,InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2,C(CCl)N(CCCl)CCCl,FDAYLTPAFBGXAB-UHFFFAOYSA-N,15,2,3,2,NA,2,NA,NA,NA,NA,211,141,NA,141,NA,NA,NA,NA,3,7
5564,Triclosan,289.5,C12H7Cl3O2,"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H",C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,XEFQLINVKFYRCS-UHFFFAOYSA-N,17,5,3,NA,NA,NA,NA,4,NA,NA,157,NA,NA,NA,NA,209,NA,NA,2,7
5565,Triethylenetetramine,146.23,C6H18N4,"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2",C(CNCCNCCN)N,VILCJCGEZXAXTO-UHFFFAOYSA-N,16,-2.5,10,NA,NA,1,NA,8,4,NA,587,NA,NA,59,NA,469,235,NA,4,23
5566,Trifluoperazine,407.5,C21H24F3N3S,"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3",CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,ZEWQUBUPAILYHI-UHFFFAOYSA-N,16,5,8,6,3,6,1,10,7,1,424,318,159,318,71,530,371,53,8,42
5567,Trifluperidol,409.4,C22H23F4NO2,"InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2",C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F,GPMXUUPHFNMNDH-UHFFFAOYSA-N,14,3.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,NA,2,2
5568,Triflupromazine,352.4,C18H19F3N2S,"InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F,XSCGXQMFQXDFCW-UHFFFAOYSA-N,15,5.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,1,1
5569,Trifluralin,335.28,C13H16F3N3O4,"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3",CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],ZSDSQXJSNMTJDA-UHFFFAOYSA-N,15,5.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,NA,NA,1,2
5571,N-Methylnicotinic acid,138.14,C7H8NO2,"InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1",C[N+]1=CC=CC(=C1)C(=O)O,WWNNZCOKKKDOPX-UHFFFAOYSA-O,5,0.5,12,3,NA,10,NA,15,NA,1,769,192,NA,640,NA,961,NA,64,5,41
5572,Trihexyphenidyl,301.5,C20H31NO,"InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2",C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O,HWHLPVGTWGOCJO-UHFFFAOYSA-N,16,4.5,13,14,NA,87,10,10,76,3,773,832,NA,5173,595,595,4519,178,7,213
5573,Trimebutine,387.5,C22H29NO5,"InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3",CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C,LORDFXWUHHSAQU-UHFFFAOYSA-N,13,4,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,210,NA,76,70,NA,3,5
5574,Trimeprazine,298.4,C18H22N2S,"InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3",CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C,ZZHLYYDVIOPZBE-UHFFFAOYSA-N,16,4.7,1,1,NA,2,NA,NA,NA,NA,68,68,NA,137,NA,NA,NA,NA,3,4
5576,Trimethadione,143.14,C6H9NO3,InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3,CC1(C(=O)N(C(=O)O1)C)C,IRYJRGCIQBGHIV-UHFFFAOYSA-N,14,0.3,3,NA,NA,2,NA,2,1,NA,190,NA,NA,126,NA,126,63,NA,4,8
5577,Trimethobenzamide,388.5,C21H28N2O5,"InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)",CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC,FEZBIKUBAYAZIU-UHFFFAOYSA-N,15,2.3,NA,NA,NA,9,NA,NA,3,NA,NA,NA,NA,680,NA,NA,227,NA,2,12
5578,Trimethoprim,290.32,C14H18N4O3,"InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)",COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,IEDVJHCEMCRBQM-UHFFFAOYSA-N,16,0.9,3,2,NA,4,1,3,2,NA,134,90,NA,179,45,134,90,NA,6,15
5583,Trimetrexate,369.4,C19H23N5O3,"InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)",CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC,NOYPYLRCIDNJJB-UHFFFAOYSA-N,15,2.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5584,Trimipramine,294.4,C20H26N2,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C,ZSCDBOWYZJWBIY-UHFFFAOYSA-N,14,5.8,1,8,1,1,NA,1,4,NA,64,511,64,64,NA,64,256,NA,6,16
5585,Trioxsalen,228.24,C14H12O3,"InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3",CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C,FMHHVULEAZTJMA-UHFFFAOYSA-N,15,3,14,1,NA,4,NA,14,NA,NA,721,52,NA,206,NA,721,NA,NA,4,33
5591,Troglitazone,441.5,C24H27NO5S,"InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)",CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C,GXPHKUHSUJUWKP-UHFFFAOYSA-N,13,5.1,8,NA,NA,1,NA,11,NA,NA,415,NA,NA,52,NA,571,NA,NA,3,20
5593,Tropicamide,284.35,C17H20N2O2,"InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3",CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,BGDKAVGWHJFAGW-UHFFFAOYSA-N,15,1.5,37,15,1,9,1,6,4,1,2168,879,59,527,59,351,234,59,8,74
5601,2-Thenoyltrifluoroacetone,222.19,C8H5F3O2S,"InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2",C1=CSC(=C1)C(=O)CC(=O)C(F)(F)F,TXBBUSUXYMIVOS-UHFFFAOYSA-N,11,2.2,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,206,NA,69,NA,NA,2,4
5603,Tuaminoheptane,115.22,C7H17N,"InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3",CCCCCC(C)N,VSRBKQFNFZQRBM-UHFFFAOYSA-N,12,2.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5606,Tulobuterol,227.73,C12H18ClNO,"InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3",CC(C)(C)NCC(C1=CC=CC=C1Cl)O,YREYLAVBNPACJM-UHFFFAOYSA-N,13,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
5610,Tyramine,137.18,C8H11NO,"InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2",C1=CC(=CC=C1CCN)O,DZGWFCGJZKJUFP-UHFFFAOYSA-N,16,1.1,28,6,6,97,1,35,27,2,1447,310,310,5014,52,1809,1396,103,8,202
5615,3-Isopropoxy-N-methyl-N-(1-(phenylmethyl)-4-piperidinyl)-2-pyridinylamine,339.5,C21H29N3O,"InChI=1S/C21H29N3O/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18/h4-10,13,17,19H,11-12,14-16H2,1-3H3",CC(C)OC1=C(N=CC=C1)N(C)C2CCN(CC2)CC3=CC=CC=C3,WFLHEXUTTRRXFJ-UHFFFAOYSA-N,7,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
5618,"9,11-Methanoepoxy PGH2",350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)",CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)O,LQANGKSBLPMBTJ-UHFFFAOYSA-N,7,3.9,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
5624,"2-[[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol",520.7,C30H44N6O2,"InChI=1S/C30H44N6O2/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36/h19,37H,5-18,20H2,1-4H3",CC1=C(C2=C(CCC(O2)(C)CN3CCN(CC3)C4=NC(=NC(=C4)N5CCCC5)N6CCCC6)C(=C1O)C)C,KPZQRBACZSLMPH-UHFFFAOYSA-N,8,5.4,7,1,NA,6,NA,10,4,NA,560,76,NA,457,NA,761,304,NA,5,28
5625,Delavirdine,456.6,C22H28N6O3S,"InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3",CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C,WHBIGIKBNXZKFE-UHFFFAOYSA-N,14,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,66,NA,66,NA,NA,2,2
5626,"1H-Inden-2-amine, 2,3-dihydro-5,6-dimethoxy-N,N-dipropyl-",277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15/h11-12,15H,5-10H2,1-4H3",CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC,UOLJKAPABHXFRE-UHFFFAOYSA-N,9,4.1,NA,NA,NA,4,NA,NA,2,NA,NA,NA,NA,310,NA,NA,155,NA,2,6
5627,Bis[amino(methylsulfanyl)methylidene]butanedinitrile,226.3,C8H10N4S2,"InChI=1S/C8H10N4S2/c1-13-7(11)5(3-9)6(4-10)8(12)14-2/h11-12H2,1-2H3",CSC(=C(C#N)C(=C(N)SC)C#N)N,LBQNBMSPTURKGS-UHFFFAOYSA-N,3,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5634,Undecylenic acid,184.27,C11H20O2,"InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)",C=CCCCCCCCCC(=O)O,FRPZMMHWLSIFAZ-UHFFFAOYSA-N,16,3.9,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
5637,"2,3-Bis[amino-[(2-aminophenyl)thio]methylidene]butanedinitrile",380.5,C18H16N6S2,"InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2",C1=CC=C(C(=C1)N)SC(=C(C#N)C(=C(N)SC2=CC=CC=C2N)C#N)N,DVEXZJFMOKTQEZ-UHFFFAOYSA-N,7,2,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,2,3
5639,Urapidil,387.5,C20H29N5O3,"InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3",CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC,ICMGLRUYEQNHPF-UHFFFAOYSA-N,14,1.5,2,NA,NA,NA,NA,NA,NA,NA,121,NA,NA,NA,NA,NA,NA,NA,1,2
5641,Urethane,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)",CCOC(=O)N,JOYRKODLDBILNP-UHFFFAOYSA-N,16,-0.2,39,5,6,55,1,30,15,1,1709,219,263,2410,44,1315,657,44,8,152
5646,Usnic acid,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3",CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O,CUCUKLJLRRAKFN-UHFFFAOYSA-N,14,1.4,5,2,NA,1,NA,5,NA,NA,322,129,NA,64,NA,322,NA,NA,4,13
5649,Valinomicin,1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)",CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-UHFFFAOYSA-N,13,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
5656,Venlafaxine,277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,PNVNVHUZROJLTJ-UHFFFAOYSA-N,15,2.9,17,28,6,24,NA,15,9,1,819,1349,289,1157,NA,723,434,48,7,100
5657,"(1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl) 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3",CC1CCC2C(C3(C(CC4(C5CCC6C7(C5(CC4(C3CN2C1)O)OC6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-UHFFFAOYSA-N,11,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
5658,"Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-[(2Z)-2-methyl-2-butenoate], (3beta,4alpha,16beta)-",591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3",CC=C(C)C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-UHFFFAOYSA-N,4,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,133,66,NA,3,4
5662,"Cyclohexanol, 2-(4-phenyl-1-piperidinyl)-",259.399,C17H25NO,"InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2",C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O,YSSBJODGIYRAMI-UHFFFAOYSA-N,9,3.2,19,3,NA,3,NA,5,NA,NA,1358,214,NA,214,NA,357,NA,NA,4,30
5663,Vesnarinone,395.5,C22H25N3O4,"InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)",COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC,ZVNYJIZDIRKMBF-UHFFFAOYSA-N,12,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
5665,Vigabatrin,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)",C=CC(CCC(=O)O)N,PJDFLNIOAUIZSL-UHFFFAOYSA-N,15,-2.2,5,1,2,2,1,14,4,NA,260,52,104,104,52,727,208,NA,7,29
5666,Viloxazine,237.29,C13H19NO3,"InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3",CCOC1=CC=CC=C1OCC2CNCCO2,YWPHCCPCQOJSGZ-UHFFFAOYSA-N,13,1.5,NA,2,NA,NA,NA,1,NA,NA,NA,132,NA,NA,NA,66,NA,NA,2,3
5672,Vinorelbine base,778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3",CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-UHFFFAOYSA-N,11,3.6,1,1,NA,NA,NA,1,NA,NA,48,48,NA,NA,NA,48,NA,NA,3,3
5673,Ethyl eburnamenine-14-carboxylate,350.5,C22H26N2O2,"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3",CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,DDNCQMVWWZOMLN-UHFFFAOYSA-N,8,4.1,1,2,NA,NA,NA,NA,NA,NA,81,162,NA,NA,NA,NA,NA,NA,2,3
5681,N-(6-Aminohexyl)-5-chloro-1-naphthalenesulfonamide,340.9,C16H21ClN2O2S,"InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2",C1=CC2=C(C=CC=C2Cl)C(=C1)S(=O)(=O)NCCCCCCN,IDEHCMNLNCJQST-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5684,"Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-",422.6,C25H34N4O2,"InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3",COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4,SBPRIAGPYFYCRT-UHFFFAOYSA-N,10,4.2,18,6,NA,34,NA,10,9,NA,1024,341,NA,1934,NA,569,512,NA,5,77
5685,"(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane",345.4,C19H23NO5,"InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3",COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2,GYSZUJHYXCZAKI-UHFFFAOYSA-N,10,2.9,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,134,NA,NA,134,NA,2,4
5687,"4-[3-Hydroxyanilino]-6,7-dimethoxyquinazoline",297.31,C16H15N3O3,"InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)O)OC,BNDYIYYKEIXHNK-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5689,"(5-Methyl-3-(morpholinomethyl)-2,3-dihydro-[1,4]oxazino[2,3,4-hi]indol-6-yl)(naphthalen-1-yl)methanone",426.5,C27H26N2O3,"InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3",CC1=C(C2=C3N1C(COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65,HQVHOQAKMCMIIM-UHFFFAOYSA-N,7,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
5694,Pirinixic acid,323.8,C14H14ClN3O2S,"InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)",CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,SZRPDCCEHVWOJX-UHFFFAOYSA-N,13,4.2,6,1,NA,NA,NA,5,NA,NA,352,59,NA,NA,NA,293,NA,NA,3,12
5697,Xanthine amine congener,428.5,C21H28N6O4,"InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NCCN,FIQGIOAELHTLHM-UHFFFAOYSA-N,9,2.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,NA,NA,1,2
5699,Xanthurenic acid,205.17,C10H7NO4,"InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)",C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O,FBZONXHGGPHHIY-UHFFFAOYSA-N,11,0.9,6,2,2,2,NA,8,1,NA,374,125,125,125,NA,498,62,NA,6,21
5705,4-Methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonic acid,652.6,C22H18N7O13S2,"InChI=1S/C22H17N7O13S2/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40)/p+1",COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-],CFBVWCHTNQHZLT-UHFFFAOYSA-O,1,3,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
5707,Xylazine,220.34,C12H16N2S,"InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)",CC1=C(C(=CC=C1)C)NC2=NCCCS2,BPICBUSOMSTKRF-UHFFFAOYSA-N,14,2.8,4,NA,NA,8,NA,8,NA,NA,209,NA,NA,417,NA,417,NA,NA,3,20
5712,Lificiguat,304.3,C19H16N2O2,"InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2",C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO,OQQVFCKUDYMWGV-UHFFFAOYSA-N,9,3.1,1,NA,NA,1,NA,5,NA,NA,62,NA,NA,62,NA,311,NA,NA,3,7
5717,Zafirlukast,575.7,C31H33N3O6S,"InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)",CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC,YEEZWCHGZNKEEK-UHFFFAOYSA-N,15,5.5,2,1,NA,NA,NA,2,NA,NA,122,61,NA,NA,NA,122,NA,NA,3,5
5719,Zaleplon,305.33,C17H15N5O,"InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3",CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,HUNXMJYCHXQEGX-UHFFFAOYSA-N,14,1,2,5,NA,1,NA,NA,NA,NA,130,324,NA,65,NA,NA,NA,NA,3,8
5723,Zardaverine,268.22,C12H10F2N2O3,"InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)",COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F,HJMQDJPMQIHLPB-UHFFFAOYSA-N,10,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5730,3-(Dimethylamino)-N-(3-(4-hydroxybenzamido)-4-methylphenyl)benzamide,389.4,C23H23N3O3,"InChI=1S/C23H23N3O3/c1-15-7-10-18(24-23(29)17-5-4-6-19(13-17)26(2)3)14-21(15)25-22(28)16-8-11-20(27)12-9-16/h4-14,27H,1-3H3,(H,24,29)(H,25,28)",CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)N(C)C)NC(=O)C3=CC=C(C=C3)O,PYEFPDQFAZNXLI-UHFFFAOYSA-N,8,3.7,2,1,1,NA,NA,1,NA,NA,162,81,81,NA,NA,81,NA,NA,4,5
5732,Zolpidem,307.4,C19H21N3O,"InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3",CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C,ZAFYATHCZYHLPB-UHFFFAOYSA-N,14,2.5,20,29,3,29,1,10,10,2,1063,1542,160,1542,53,532,532,106,8,104
5734,Zonisamide,212.23,C8H8N2O3S,"InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)",C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N,UBQNRHZMVUUOMG-UHFFFAOYSA-N,16,0.2,3,17,1,102,5,26,30,12,163,926,54,5555,272,1416,1634,654,8,196
5735,Zopiclone,388.8,C17H17ClN6O3,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3",CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl,GBBSUAFBMRNDJC-UHFFFAOYSA-N,14,0.5,6,10,NA,5,NA,2,2,NA,357,595,NA,297,NA,119,119,NA,5,25
5736,Zotepine,331.9,C18H18ClNOS,"InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3",CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl,HDOZVRUNCMBHFH-UHFFFAOYSA-N,15,4.8,15,7,1,5,1,4,11,NA,864,403,58,288,58,230,634,NA,7,44
5737,Methyl (3S)-5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate,467.5,C22H30FN3O7,"InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)",CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1,MIFGOLAMNLSLGH-UHFFFAOYSA-N,6,1.9,9,4,3,10,NA,27,NA,NA,467,208,156,519,NA,1401,NA,NA,5,53
5743,Dexamethasone,392.5,C22H29FO5,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,UREBDLICKHMUKA-CXSFZGCWSA-N,17,1.9,154,102,9,51,NA,174,19,1,4872,3227,285,1614,NA,5505,601,32,7,510
5744,Hydrocortisone acetate,404.5,C23H32O6,"InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1",CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O,ALEXXDVDDISNDU-JZYPGELDSA-N,15,2.2,3,42,NA,1,NA,2,1,NA,178,2497,NA,59,NA,119,59,NA,5,49
5746,Mitomycin,334.33,C15H18N4O5,"InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1",CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N,NWIBSHFKIJFRCO-WUDYKRTCSA-N,16,-0.4,7,3,3,7,NA,15,NA,NA,273,117,117,273,NA,585,NA,NA,5,35
5753,Corticosterone,346.5,C21H30O4,"InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,OMFXVFTZEKFJBZ-HJTSIMOOSA-N,14,1.9,170,48,7,59,1,207,15,NA,6570,1855,271,2280,39,8000,580,NA,7,507
5754,Hydrocortisone,362.5,C21H30O5,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O,JYGXADMDTFJGBT-VWUMJDOOSA-N,16,1.6,366,307,33,77,3,143,27,1,11230,9420,1013,2363,92,4388,828,31,8,957
5755,Prednisolone,360.4,C21H28O5,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,OIGNJSKKLXVSLS-VWUMJDOOSA-N,17,1.6,19,37,2,11,2,18,7,NA,680,1325,72,394,72,645,251,NA,7,96
5756,Estriol,288.4,C18H24O3,"InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O,PROQIPRRNZUXQM-ZXXIGWHRSA-N,16,2.5,12,3,NA,1,NA,9,NA,1,601,150,NA,50,NA,451,NA,50,5,26
5757,Estradiol,272.4,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,VOXZDWNPVJITMN-ZBRFXRBCSA-N,17,4,536,153,16,146,1,455,23,1,16771,4787,501,4568,31,14236,720,31,8,1331
5761,Lysergide,323.4,C20H25N3O,"InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1",CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,VAYOSLLFUXYJDT-RDTXWAMCSA-N,16,3,16,7,3,18,NA,52,3,2,804,352,151,905,NA,2614,151,101,7,101
5765,"2,3-Dichlorobenzoic acid",191.01,C7H4Cl2O2,"InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)",C1=CC(=C(C(=C1)Cl)Cl)C(=O)O,QAOJBHRZQQDFHA-UHFFFAOYSA-N,11,2.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5770,Reserpine,608.7,C33H40N2O9,"InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1",CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,QEVHRUUCFGRFIF-MDEJGZGSSA-N,15,4,37,12,20,252,18,50,144,1,1660,538,897,11305,807,2243,6460,45,8,534
5774,"(6R,7R)-8-Oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",416.5,C19H18N3O4S2,"InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1",C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4,CZTQZXZIADLWOZ-CRAIPNDOSA-O,4,1.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5775,Phentolamine,281.35,C17H19N3O,"InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)",CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O,MRBDMNSDAVCSSF-UHFFFAOYSA-N,16,2.6,1,1,NA,3,NA,NA,NA,NA,46,46,NA,139,NA,NA,NA,NA,3,5
5779,D-Ribofuranose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1",C([C@@H]1[C@H]([C@H](C(O1)O)O)O)O,HMFHBZSHGGEWLO-SOOFDHNKSA-N,8,-2,2,NA,NA,NA,NA,1,NA,NA,140,NA,NA,NA,NA,70,NA,NA,2,3
5780,Sorbitol,182.17,C6H14O6,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O,FBPFZTCFMRRESA-JGWLITMVSA-N,16,-3.1,19,5,1,3,NA,23,NA,NA,895,235,47,141,NA,1083,NA,NA,5,51
5781,Alloxan,142.07,C4H2N2O4,"InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)",C1(=O)C(=O)NC(=O)NC1=O,HIMXGTXNXJYFGB-UHFFFAOYSA-N,14,-1,10,2,NA,3,NA,18,1,NA,440,88,NA,132,NA,791,44,NA,5,34
5787,"2,4-Dichlorobenzoic acid",191.01,C7H4Cl2O2,"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)",C1=CC(=C(C=C1Cl)Cl)C(=O)O,ATCRIUVQKHMXSH-UHFFFAOYSA-N,12,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5789,Thymidine,242.23,C10H14N2O5,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,IQFYYKKMVGJFEH-XLPZGREQSA-N,15,-1.2,48,10,6,15,NA,67,NA,NA,1713,357,214,535,NA,2391,NA,NA,5,146
5790,Floxuridine,246.19,C9H11FN2O5,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)CO)O,ODKNJVUHOIMIIZ-RRKCRQDMSA-N,16,-1.2,1,NA,2,4,NA,4,1,NA,52,NA,105,210,NA,210,52,NA,5,12
5793,D-Glucose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O,WQZGKKKJIJFFOK-GASJEMHNSA-N,14,-2.6,3697,1751,275,877,16,2644,236,107,69912,33112,5200,16584,303,49999,4463,2023,8,9603
5798,Benzimidazole,118.14,C7H6N2,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)",C1=CC=C2C(=C1)NC=N2,HYZJCKYKOHLVJF-UHFFFAOYSA-N,16,1.3,34,3,NA,8,NA,13,2,1,1761,155,NA,414,NA,673,104,52,6,61
5801,2-Aminophenol,109.13,C6H7NO,"InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",C1=CC=C(C(=C1)N)O,CDAWCLOXVUBKRW-UHFFFAOYSA-N,13,0.6,3,NA,1,2,NA,2,1,NA,204,NA,68,136,NA,136,68,NA,5,9
5803,Tiratricol,621.93,C14H9I3O4,"InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)",C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O,UOWZUVNAGUAEQC-UHFFFAOYSA-N,14,4.5,NA,1,NA,NA,NA,1,NA,NA,NA,71,NA,NA,NA,71,NA,NA,2,2
5810,Hydroxyproline,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1",C1[C@H](CN[C@@H]1C(=O)O)O,PMMYEEVYMWASQN-DMTCNVIQSA-N,13,-3.3,18,5,NA,4,NA,13,1,1,746,207,NA,166,NA,539,41,41,6,42
5811,"3,5-Dichlorobenzoic acid",191.01,C7H4Cl2O2,"InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)",C1=C(C=C(C=C1Cl)Cl)C(=O)O,CXKCZFDUOYMOOP-UHFFFAOYSA-N,13,2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5816,Epinephrine,183.2,C9H13NO3,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1",CNC[C@@H](C1=CC(=C(C=C1)O)O)O,UCTWMZQNUQWSLP-VIFPVBQESA-N,15,-1.4,110,34,7,154,2,90,54,NA,3647,1127,232,5105,66,2984,1790,NA,7,451
5819,Levothyroxine,776.87,C15H11I4NO4,"InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1",C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N,XUIIKFGFIJCVMT-LBPRGKRZSA-N,16,2.4,87,80,5,24,NA,50,5,1,3128,2877,180,863,NA,1798,180,36,7,252
5826,Dextroamphetamine,135.21,C9H13N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1",C[C@@H](CC1=CC=CC=C1)N,KWTSXDURSIMDCE-QMMMGPOBSA-N,15,1.8,14,11,13,97,3,33,31,1,678,533,630,4700,145,1599,1502,48,8,203
5832,Norethindrone acetate,340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1",CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,IMONTRJLAWHYGT-ZCPXKWAGSA-N,15,3.5,3,1,NA,NA,NA,NA,NA,NA,171,57,NA,NA,NA,NA,NA,NA,2,4
5833,Spironolactone,416.6,C24H32O4S,"InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1",CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C,LXMSZDCAJNLERA-ZHYRCANASA-N,16,2.9,4,6,NA,5,NA,3,1,NA,181,272,NA,227,NA,136,45,NA,5,19
5839,Aldosterone,360.4,C21H28O5,"InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O,PQSUYGKTWSAVDQ-ZVIOFETBSA-N,13,1.1,43,37,4,16,NA,29,7,NA,1501,1291,140,558,NA,1012,244,NA,6,136
5852,Penicillamine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1",CC(C)([C@H](C(=O)O)N)S,VVNCNSJFMMFHPL-VKHMYHEASA-N,15,-1.8,15,3,6,10,1,17,16,NA,698,140,279,465,47,791,745,NA,7,68
5853,Trichlorfon,257.43,C4H8Cl3O4P,"InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3",COP(=O)(C(C(Cl)(Cl)Cl)O)OC,NFACJZMKEDPNKN-UHFFFAOYSA-N,17,0.5,100,16,NA,2,1,7,3,NA,5816,931,NA,116,58,407,174,NA,6,129
5861,"3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane",304.4,C18H26NO3,"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1",C[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,PIPAJLPNWZMYQA-UHFFFAOYSA-N,7,1.8,2,NA,NA,1,1,2,1,NA,142,NA,NA,63,63,143,63,NA,5,7
5862,Cysteine,121.16,C3H7NO2S,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",C([C@@H](C(=O)O)N)S,XUJNEKJLAYXESH-REOHCLBHSA-N,17,-2.5,543,104,71,409,NA,818,65,6,18556,3554,2426,13977,NA,27953,2221,213,7,2016
5865,Prednisone,358.4,C21H26O5,"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C,XOFYZVNMUHMLCC-ZPOLXVRWSA-N,17,1.5,25,31,NA,10,NA,21,7,1,873,1082,NA,349,NA,733,244,35,6,95
5866,Tetrahydrocortisone,364.5,C21H32O5,"InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1",C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O,SYGWGHVTLUBCEM-ZIZPXRJBSA-N,7,2.2,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
5869,Hydroxydione hydrogen succinate,432.5,C25H36O6,"InChI=1S/C25H36O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h15,17-20H,3-14H2,1-2H3,(H,28,29)/t15-,17+,18+,19+,20-,24+,25+/m1/s1",C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)COC(=O)CCC(=O)O)C,KLRNMIUKAXHHFS-ZILYODKUSA-N,2,3.8,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5870,Estrone,270.4,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O,DNXHEGUUPJUMQT-CBZIJGRNSA-N,16,3.1,32,13,NA,5,NA,15,NA,1,1484,603,NA,232,NA,696,NA,46,5,66
5877,Methylprednisolone acetate,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,PLBHSZGDDKCEHR-LFYFAGGJSA-N,14,2.7,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,285,NA,NA,1,5
5878,Oxandrolone,306.4,C19H30O3,"InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)C,QSLJIVKCVHQPLV-PEMPUTJUSA-N,14,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
5879,Androsterone,290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1",C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O,QGXBDMJGAMFCBF-HLUDHZFRSA-N,12,3.7,2,2,NA,1,NA,2,NA,NA,120,120,NA,60,NA,120,NA,NA,4,7
5881,Dehydroepiandrosterone,288.4,C19H28O2,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C,FMGSKLZLMKYGDP-USOAJAOKSA-N,15,3.2,122,62,3,22,2,88,7,NA,5376,2732,132,969,88,3877,308,NA,7,306
5884,NADPH,745.4,C21H30N7O17P3,"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,ACFIXJIJDZMPPO-NNYOXOHSSA-N,9,-6.8,267,35,75,235,2,533,31,3,9943,1303,2793,8752,74,19849,1154,112,8,1181
5886,NADP nicotinamide-adenine-dinucleotide phosphate,744.4,C21H29N7O17P3,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,XJLXINKUBYWONI-NNYOXOHSSA-O,11,-7,72,11,16,70,NA,137,9,NA,3252,543,741,3162,NA,6188,444,NA,6,315
5893,Nicotinamide adenine dinucleotide,664.4,C21H28N7O14P2,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-NNYOXOHSSA-O,11,-5.9,275,65,77,202,2,666,39,4,10968,2602,3083,8057,80,26563,1561,160,8,1330
5894,"5,6-Dichloro-1-beta-D-ribofuranosylbenzimidazole",319.14,C12H12Cl2N2O4,"InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1",C1=C2C(=CC(=C1Cl)Cl)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,XHSQDZXAVJRBMX-DDHJBXDOSA-N,9,1.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,133,NA,67,NA,NA,2,3
5897,2-Acetylaminofluorene,223.27,C15H13NO,"InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)",CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2,CZIHNRWJTSTCEX-UHFFFAOYSA-N,13,3.3,NA,NA,1,NA,NA,4,NA,NA,NA,NA,53,NA,NA,212,NA,NA,2,5
5898,Adrenochrome,179.17,C9H9NO3,"InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3",CN1CC(C2=CC(=O)C(=O)C=C21)O,RPHLQSHHTJORHI-UHFFFAOYSA-N,8,-1.3,NA,NA,NA,4,NA,4,NA,NA,NA,NA,NA,277,NA,277,NA,NA,2,8
5901,6-Azauridine,245.19,C8H11N3O6,"InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m1/s1",C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,WYXSYVWAUAUWLD-SHUUEZRQSA-N,16,-2.1,2,1,NA,NA,NA,1,NA,NA,128,64,NA,NA,NA,64,NA,NA,3,4
5904,Penicillin g,334.4,C16H18N2O4S,"InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C,JGSARLDLIJGVTE-MBNYWOFBSA-N,16,1.8,4,10,NA,NA,NA,1,2,NA,186,466,NA,NA,NA,47,93,NA,4,17
5905,Idoxuridine,354.1,C9H11IN2O5,"InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O,XQFRJNBWHJMXHO-RRKCRQDMSA-N,16,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,1,1
5910,Pilocarpine,208.26,C11H16N2O2,"InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C,QCHFTSOMWOSFHM-WPRPVWTQSA-N,15,1.1,50,15,1,29,4,175,14,1,2255,677,45,1308,180,7894,631,45,8,289
5917,Pentetrazol,138.17,C6H10N4,InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2,C1CCC2=NN=NN2CC1,CWRVKFFCRWGWCS-UHFFFAOYSA-N,14,0.1,47,14,4,8,NA,103,4,NA,2073,617,176,353,NA,4542,176,NA,6,180
5918,"3,4-Diaminopyridine",109.13,C5H7N3,"InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)",C1=CN=CC(=C1N)N,OYTKINVCDFNREN-UHFFFAOYSA-N,14,-0.5,7,NA,NA,1,NA,3,NA,NA,435,NA,NA,62,NA,186,NA,NA,3,11
5920,Liothyronine,650.97,C15H12I3NO4,"InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1",C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O,AUYYCJSJGJYCDS-LBPRGKRZSA-N,16,1.7,38,26,3,5,NA,41,3,NA,1518,1039,120,200,NA,1638,120,NA,6,116
5921,N-Nitrosodiethylamine,102.14,C4H10N2O,"InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3",CCN(CC)N=O,WBNQDOYYEUMPFS-UHFFFAOYSA-N,15,0.5,5,NA,1,3,NA,8,NA,NA,235,NA,47,141,NA,375,NA,NA,4,17
5922,Isonicotinic acid,123.11,C6H5NO2,"InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)",C1=CN=CC=C1C(=O)O,TWBYWOBDOCUKOW-UHFFFAOYSA-N,14,0.4,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
5936,Diisopropyl fluorophosphate,184.15,C6H14FO3P,"InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3",CC(C)OP(=O)(OC(C)C)F,MUCZHBLJLSDCSD-UHFFFAOYSA-N,15,1.2,17,1,1,2,NA,33,NA,NA,942,55,55,111,NA,1829,NA,NA,5,54
5939,Biguanide,101.11,C2H7N5,"InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)",C(=NC(=N)N)(N)N,XNCOSPRUTUOJCJ-UHFFFAOYSA-N,8,-1.9,18,9,NA,1,NA,11,NA,NA,918,459,NA,51,NA,561,NA,NA,4,39
5943,Carbon tetrachloride,153.8,CCl4,"InChI=1S/CCl4/c2-1(3,4)5",C(Cl)(Cl)(Cl)Cl,VZGDMQKNWNREIO-UHFFFAOYSA-N,17,2.8,7,1,NA,7,1,15,1,NA,297,42,NA,297,42,637,42,NA,6,32
5944,Cantharidin,196.2,C10H12O4,"InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3/t5-,6+,9+,10-",C[C@@]12[C@H]3CC[C@@H]([C@@]1(C(=O)OC2=O)C)O3,DHZBEENLJMYSHQ-XCVPVQRUSA-N,15,0.6,2,NA,NA,NA,NA,3,NA,NA,118,NA,NA,NA,NA,176,NA,NA,2,5
5950,Alanine,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1",C[C@@H](C(=O)O)N,QNAYBMKLOCPYGJ-REOHCLBHSA-N,15,-3,244,37,42,108,NA,277,17,4,8786,1332,1512,3889,NA,9975,612,144,7,729
5951,Serine,105.09,C3H7NO3,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1",C([C@@H](C(=O)O)N)O,MTCFGRXMJLQNBG-REOHCLBHSA-N,16,-3.1,618,108,75,323,2,708,52,36,22131,3868,2686,11567,72,25354,1862,1289,8,1922
5952,Deoxycorticosterone acetate,372.5,C23H32O4,"InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1",CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,VPGRYOFKCNULNK-ACXQXYJUSA-N,13,3.1,4,2,NA,NA,NA,3,NA,NA,196,98,NA,NA,NA,147,NA,NA,3,9
5953,Conquinine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-NBGVHYBESA-N,14,2.9,38,35,NA,19,NA,13,4,NA,1804,1662,NA,902,NA,617,190,NA,5,109
5955,4-Nitroquinoline N-oxide,190.16,C9H6N2O3,InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H,C1=CC=C2C(=C1)C(=CC=[N+]2[O-])[N+](=O)[O-],YHQDZJICGQWFHK-UHFFFAOYSA-N,15,1.1,1,NA,NA,1,NA,5,NA,NA,55,NA,NA,55,NA,273,NA,NA,3,7
5957,Adenosine-5'-triphosphate,507.18,C10H16N5O13P3,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,ZKHQWZAMYRWXGA-KQYNXXCUSA-N,14,-5.7,1356,185,243,1017,8,2441,141,11,37704,5144,6757,28278,222,67873,3921,306,8,5402
5958,Glucose 6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O,NBSCHQHZLSJFNQ-GASJEMHNSA-N,8,-4.2,17,3,1,4,NA,11,NA,NA,859,152,51,202,NA,556,NA,NA,5,36
5959,Chloramphenicol,323.13,C11H12Cl2N2O5,"InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1",C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],WIIZWVCIJKGZOK-RKDXNWHRSA-N,17,1.1,30,13,4,5,NA,22,5,NA,1173,508,156,195,NA,860,195,NA,6,79
5960,Aspartic acid,133.1,C4H7NO4,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)C(=O)O,CKLJMWTZIZZHCS-REOHCLBHSA-N,16,-2.8,514,88,61,128,1,428,41,6,16667,2853,1978,4151,34,13878,1329,195,8,1267
5961,Glutamine,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1",C(CC(=O)N)[C@@H](C(=O)O)N,ZDXPYRJPNDTMRX-VKHMYHEASA-N,15,-3.1,631,157,2247,383,3,3118,56,15,22458,5588,79975,13632,107,110975,1993,534,8,6610
5962,Lysine,146.19,C6H14N2O2,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1",C(CCN)C[C@@H](C(=O)O)N,KDXKERNSBIXSRK-YFKPBYRVSA-N,16,-3,474,71,73,185,1,563,26,10,16262,2436,2505,6347,34,19316,892,343,8,1403
5971,Allyl isothiocyanate,99.16,C4H5NS,"InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2",C=CCN=C=S,ZOJBYZNEUISWFT-UHFFFAOYSA-N,16,2.4,1,NA,NA,NA,NA,4,NA,NA,56,NA,NA,NA,NA,222,NA,NA,2,5
5976,"1,1-Dimethylhydrazine",60.1,C2H8N2,"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3",CN(C)N,RHUYHJGZWVXEHW-UHFFFAOYSA-N,12,-0.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,1,1
5978,Vincristine,825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-XQKSVPLYSA-N,16,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
5979,Strychnin,334.4,C21H22N2O2,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16?,17-,19-,20?,21+/m0/s1",C1CN2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75,QMGVPVSNSZLJIA-XBPPHNHDSA-N,3,1.9,NA,NA,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,2,2
5983,Physostigmine,275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1",C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,PIJVFDBKTWXHHD-HIFRSBDPSA-N,16,0.7,353,69,10,14,2,37,13,1,17559,3432,497,696,99,1841,647,50,8,499
5988,Sucrose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,CZMRCDWAGMRECN-UGDNZRGBSA-N,17,-3.7,441,144,20,161,2,383,27,3,12909,4215,585,4713,59,11211,790,88,8,1181
5991,Ethinylestradiol,296.4,C20H24O2,"InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O,BFPYWIDHMRZLRN-SLHNCBLASA-N,16,3.7,7,NA,2,2,NA,2,1,NA,320,NA,92,92,NA,92,46,NA,5,14
5993,Chlordane,409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2",C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-UHFFFAOYSA-N,15,4.9,3,1,NA,4,NA,7,1,NA,178,59,NA,237,NA,416,59,NA,5,16
5994,Progesterone,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,RJKFOVLPORLFTN-LEKSSAKUSA-N,17,3.9,203,102,4,46,2,198,12,NA,6531,3282,129,1480,64,6370,386,NA,7,567
5995,Testosterone propionate,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1",CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,PDMMFKSKQVNJMI-BLQWBTBKSA-N,16,4.4,170,99,13,29,NA,149,3,NA,5412,3152,414,923,NA,4743,96,NA,6,463
5997,Cholesterol,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,HVYWMOMLDIMFJA-DPAQBDIFSA-N,15,8.7,3004,1103,136,419,NA,1824,50,19,67021,24609,3034,9348,NA,40695,1116,424,7,6555
5999,"2-[(1R,2R,3S,4R,5R,6S)-3-(Diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m1/s1",C[C@@H]1[C@]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-APUVXCOVSA-N,9,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
6000,Tubocurarine chloride,609.7,C37H41N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1",CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC,JFJZZMVDLULRGK-URLMMPGGSA-O,14,6,38,5,2,11,NA,23,3,NA,1966,259,103,569,NA,1190,155,NA,6,82
6001,"7,12-Dimethylbenz[a]anthracene",256.3,C20H16,"InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3",CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C,ARSRBNBHOADGJU-UHFFFAOYSA-N,14,5.8,3,NA,NA,NA,NA,4,NA,NA,133,NA,NA,NA,NA,177,NA,NA,2,7
6005,Apomorphine,267.32,C17H17NO2,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1",CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,VMWNQDUVQKEIOC-CYBMUJFWSA-N,16,2.3,51,29,67,1621,47,262,551,2,2269,1290,2981,72116,2091,11656,24513,89,8,2630
6009,Aminopyrine,231.29,C13H17N3O,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,RMMXTBMQSGEXHJ-UHFFFAOYSA-N,16,1,1,NA,NA,NA,NA,NA,1,NA,52,NA,NA,NA,NA,NA,52,NA,2,2
6010,Methyltestosterone,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,GCKMFJBGXUYNAG-HLXURNFRSA-N,16,3.4,4,NA,NA,NA,NA,1,NA,NA,247,NA,NA,NA,NA,62,NA,NA,2,5
6013,Testosterone,288.4,C19H28O2,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C,MUMGGOZAMZWBJJ-DYKIIFRCSA-N,17,3.3,272,135,18,74,2,212,19,1,8431,4184,558,2294,62,6571,589,31,8,733
6018,Tetrabenazine,317.4,C19H27NO3,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3",CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC,MKJIEFSOBYUXJB-UHFFFAOYSA-N,14,2.9,6,9,158,31,7,44,52,NA,352,528,9273,1819,411,2582,3052,NA,7,307
6020,Puromycin aminonucleoside,294.31,C12H18N6O3,"InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1",CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O,RYSMHWILUNYBFW-GRIPGOBMSA-N,10,-0.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,1,2
6022,Adenosine-5'-diphosphate,427.2,C10H15N5O10P2,"InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,XTWYTFMLZFPYCI-KQYNXXCUSA-N,14,-4.6,167,41,40,86,NA,297,13,NA,5811,1427,1392,2993,NA,10335,452,NA,6,644
6024,Cephalothin,396.4,C16H16N2O6S2,"InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1",CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O,XIURVHNZVLADCM-IUODEOHRSA-N,15,-0.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,52,NA,NA,NA,NA,NA,1,1
6025,Triphenylethylene,256.3,C20H16,InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H,C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3,MKYQPGPNVYRMHI-UHFFFAOYSA-N,11,6.1,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
6029,Uridine,244.2,C9H12N2O6,"InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,DRTQHJPVMGBUCF-XVFCMESISA-N,15,-2,36,11,5,14,NA,48,1,NA,1719,525,239,669,NA,2293,48,NA,6,115
6030,Uridine-5'-monophosphate,324.18,C9H13N2O9P,"InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,DJJCXFVJDGTHFX-XVFCMESISA-N,12,-3.6,16,3,NA,1,NA,10,NA,NA,981,184,NA,61,NA,613,NA,NA,4,30
6031,Uridine-5'-diphosphate,404.16,C9H14N2O12P2,"InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O,XCCTYIAWTASOJW-XVFCMESISA-N,11,-4.7,16,2,1,9,NA,35,1,NA,780,98,49,439,NA,1706,49,NA,6,64
6032,Kanamycin,484.5,C18H36N4O11,"InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N,SBUJHOSQTJFQJX-NOAMYHISSA-N,16,-6.9,2,NA,NA,1,NA,5,2,NA,93,NA,NA,47,NA,233,93,NA,4,10
6035,5-Bromo-2'-deoxyuridine,307.1,C9H11BrN2O5,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)CO)O,WOVKYSAHUYNSMH-RRKCRQDMSA-N,15,-0.3,152,32,23,91,NA,290,12,1,5903,1243,893,3534,NA,11262,466,39,7,601
6036,D-Galactose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)O,WQZGKKKJIJFFOK-SVZMEOIVSA-N,12,-2.6,280,49,11,39,NA,228,3,NA,11002,1925,432,1532,NA,8959,118,NA,6,610
6038,2-Hydroxyquinoline,145.16,C9H7NO,"InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)",C1=CC=C2C(=C1)C=CC(=O)N2,LISFMEBWQUVKPJ-UHFFFAOYSA-N,14,1.3,27,12,2,2,NA,17,2,NA,1147,510,85,85,NA,722,85,NA,6,62
6041,Phenylephrine,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1",CNC[C@@H](C1=CC(=CC=C1)O)O,SONNWYBIRXJNDC-VIFPVBQESA-N,16,-0.3,14,6,NA,17,NA,12,5,1,565,242,NA,686,NA,484,202,40,6,55
6043,2-Benzoxazolinone,135.12,C7H5NO2,"InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",C1=CC=C2C(=C1)NC(=O)O2,ASSKVPFEZFQQNQ-UHFFFAOYSA-N,13,1.2,3,NA,1,NA,NA,3,NA,NA,222,NA,74,NA,NA,222,NA,NA,3,7
6046,N-Nitrosomorpholine,116.12,C4H8N2O2,InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2,C1COCCN1N=O,ZKXDGKXYMTYWTB-UHFFFAOYSA-N,13,-0.4,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,NA,2,2
6047,Levodopa,197.19,C9H11NO4,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,WTDRDQBEARUVNC-LURJTMIESA-N,15,-2.7,312,784,167,12640,433,1367,5241,163,11333,28479,6066,459144,15729,49656,190378,5921,8,21107
6049,Edetic acid,292.24,C10H16N2O8,"InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,KCXVZYZYPLLWCC-UHFFFAOYSA-N,16,-5.9,120,15,9,30,NA,94,16,2,4656,582,349,1164,NA,3647,621,78,7,286
6050,Tributyrin,302.36,C15H26O6,"InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3",CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,UYXTWWCETRIEDR-UHFFFAOYSA-N,13,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
6053,4-(Dimethylamino)azobenzene,225.29,C14H15N3,"InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3",CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,JCYPECIVGRXBMO-UHFFFAOYSA-N,14,4.6,1,NA,NA,1,NA,1,1,NA,62,NA,NA,62,NA,62,62,NA,4,4
6054,2-Phenylethanol,122.16,C8H10O,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2",C1=CC=C(C=C1)CCO,WRMNZCZEMHIOCP-UHFFFAOYSA-N,15,1.4,7,5,NA,10,1,5,2,NA,434,310,NA,621,62,310,124,NA,6,30
6057,Tyrosine,181.19,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,OUYCCCASQSFEME-QMMMGPOBSA-N,16,-2.3,721,93,50,502,4,678,98,15,23835,3074,1653,16595,132,22413,3240,496,8,2161
6058,Cysteamine,77.15,C2H7NS,"InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2",C(CS)N,UFULAYFCSOUIOV-UHFFFAOYSA-N,13,-0.4,18,4,26,22,NA,34,4,NA,944,210,1363,1153,NA,1783,210,NA,6,108
6072,Phlorizin,436.4,C21H24O10,"InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,IOUVKUPGCMBWBT-QNDFHXLGSA-N,12,1.2,4,3,NA,3,NA,7,2,NA,226,170,NA,170,NA,396,113,NA,5,19
6076,Cyclic AMP,329.21,C10H12N5O6P,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,IVOMOUWHDPKRLL-KQYNXXCUSA-N,13,-2.6,680,120,118,331,3,760,63,6,22131,3905,3840,10772,98,24734,2050,195,8,2081
6083,Adenosine monophosphate,347.22,C10H14N5O7P,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,UDMBCSSLTHHNCD-KQYNXXCUSA-N,16,-3.5,163,28,24,121,3,253,28,NA,6120,1051,901,4543,113,9499,1051,NA,7,620
6087,Methicillin,380.4,C17H20N2O6S,"InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3=C(C=CC=C3OC)OC)C(=O)O)C,RJQXTJLFIWVMTO-TYNCELHUSA-N,13,1.2,10,29,1,2,NA,11,NA,NA,348,1010,35,70,NA,383,NA,NA,5,53
6088,N-Methyltryptamine,174.24,C11H14N2,"InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3",CNCCC1=CNC2=CC=CC=C21,NCIKQJBVUNUXLW-UHFFFAOYSA-N,12,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
6089,"N,N-Dimethyltryptamine",188.27,C12H16N2,"InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3",CN(C)CCC1=CNC2=CC=CC=C21,DMULVCHRPCFFGV-UHFFFAOYSA-N,15,2.5,3,NA,NA,2,NA,6,NA,NA,199,NA,NA,132,NA,397,NA,NA,3,11
6098,Cloxacillin,435.9,C19H18ClN3O5S,"InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1",CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,LQOLIRLGBULYKD-JKIFEVAISA-N,17,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,NA,NA,1,1
6101,p-Toluenesulfonic acid,172.2,C7H8O3S,"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",CC1=CC=C(C=C1)S(=O)(=O)O,JOXIMZWYDAKGHI-UHFFFAOYSA-N,15,1.7,9,2,NA,1,NA,4,NA,NA,610,136,NA,67,NA,271,NA,NA,4,16
6103,Zoxazolamine,168.58,C7H5ClN2O,"InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)",C1=CC2=C(C=C1Cl)N=C(O2)N,YGCODSQDUUUKIV-UHFFFAOYSA-N,13,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
6106,Leucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1",CC(C)C[C@@H](C(=O)O)N,ROHFNLRQFUQHCH-YFKPBYRVSA-N,16,-1.5,323,96,43,1201,4,623,145,24,11242,3341,1497,41802,139,21684,5047,835,8,2459
6112,Lipoic acid,206.3,C8H14O2S2,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1",C1CSS[C@@H]1CCCCC(=O)O,AGBQKNBQESQNJD-SSDOTTSWSA-N,13,1.7,136,27,10,53,NA,165,10,NA,6528,1296,480,2544,NA,7921,480,NA,6,401
6113,Ethyl methanesulfonate,124.16,C3H8O3S,"InChI=1S/C3H8O3S/c1-3-6-7(2,4)5/h3H2,1-2H3",CCOS(=O)(=O)C,PLUBXMRUUVWRLT-UHFFFAOYSA-N,14,0,2,1,2,1,NA,6,NA,NA,112,56,112,56,NA,337,NA,NA,5,12
6115,Aniline,93.13,C6H7N,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2",C1=CC=C(C=C1)N,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,15,0.9,25,1,NA,8,NA,20,NA,NA,1240,50,NA,397,NA,992,NA,NA,4,54
6119,2-Aminoisobutyric acid,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)",CC(C)(C(=O)O)N,FUOOLUPWFVMBKG-UHFFFAOYSA-N,11,-2.8,7,NA,1,1,NA,6,NA,NA,409,NA,58,58,NA,351,NA,NA,4,15
6124,N-Nitrosodimethylamine,74.08,C2H6N2O,InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3,CN(C)N=O,UMFJAHHVKNCGLG-UHFFFAOYSA-N,13,-0.6,1,NA,NA,NA,NA,3,NA,NA,51,NA,NA,NA,NA,152,NA,NA,2,4
6128,Androstenedione,286.4,C19H26O2,"InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,AEMFNILZOJDQLW-QAGGRKNESA-N,16,2.7,14,3,NA,1,NA,6,1,1,627,134,NA,45,NA,269,45,45,6,26
6129,Carbaryl,201.22,C12H11NO2,"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)",CNC(=O)OC1=CC=CC2=CC=CC=C21,CVXBEEMKQHEXEN-UHFFFAOYSA-N,16,2.4,2,NA,NA,2,NA,3,1,1,118,NA,NA,118,NA,176,59,59,5,9
6131,Cytidine-5'-monophosphate,323.2,C9H14N3O8P,"InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O,IERHLVCPSMICTF-XVFCMESISA-N,13,-3.4,2,1,NA,NA,NA,2,NA,NA,116,58,NA,NA,NA,116,NA,NA,3,5
6132,Cytidine-5'-diphosphate,403.18,C9H15N3O11P2,"InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O,ZWIADYZPOWUWEW-XVFCMESISA-N,9,-4.5,3,1,NA,2,1,3,NA,NA,210,70,NA,140,70,210,NA,NA,5,10
6133,Uridine 5'-triphosphate,484.14,C9H15N2O15P3,"InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,PGAVKCOVUIYSFO-XVFCMESISA-N,12,-5.8,20,3,6,6,NA,50,NA,1,1006,151,302,302,NA,2516,NA,50,6,86
6134,beta-Lactose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-DCSYEGIMSA-N,15,-4.7,22,6,NA,13,1,18,2,NA,939,256,NA,555,43,768,85,NA,6,62
6137,Methionine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CSCC[C@@H](C(=O)O)N,FFEARJCKVFRZRR-BYPYZUCNSA-N,15,-1.9,519,248,39,192,1,406,32,13,18159,8677,1365,6718,35,14205,1120,455,8,1450
6140,Phenylalanine,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)N,COLNVLDHVKWLRT-QMMMGPOBSA-N,16,-1.5,180,31,11,85,1,114,25,NA,7048,1214,431,3328,39,4464,979,NA,7,447
6166,Desoxycortone,330.5,C21H30O3,"InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C,ZESRJSPZRDMNHY-YFWFAHHUSA-N,15,2.9,2,NA,NA,1,NA,4,NA,NA,104,NA,NA,52,NA,208,NA,NA,3,7
6167,Colchicine,399.4,C22H25NO6,"InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1",CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,IAKHMKGGTNLKSZ-INIZCTEOSA-N,16,1,91,19,2,26,NA,79,2,NA,3761,785,83,1075,NA,3265,83,NA,6,219
6168,Etimizol,210.23,C9H14N4O2,"InChI=1S/C9H14N4O2/c1-4-13-5-12-6(8(14)10-2)7(13)9(15)11-3/h5H,4H2,1-3H3,(H,10,14)(H,11,15)",CCN1C=NC(=C1C(=O)NC)C(=O)NC,RYRFAMRQBZNEPX-UHFFFAOYSA-N,7,-0.5,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
6175,Cytidine,243.22,C9H13N3O5,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,UHDGCWIWMRVCDJ-XVFCMESISA-N,14,-2.1,16,3,2,8,NA,18,1,1,844,158,105,422,NA,949,53,53,7,49
6176,Cytidine-5'-triphosphate,483.16,C9H16N3O14P3,"InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,PCDQPRRSZKQHHS-XVFCMESISA-N,12,-5.6,3,NA,NA,1,NA,3,NA,NA,202,NA,NA,67,NA,202,NA,NA,3,7
6179,Mebanazine,136.19,C8H12N2,"InChI=1S/C8H12N2/c1-7(10-9)8-5-3-2-4-6-8/h2-7,10H,9H2,1H3",CC(C1=CC=CC=C1)NN,HHRZAEJMHSGZNP-UHFFFAOYSA-N,10,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
6180,N-Acetyl-DL-methionine,191.25,C7H13NO3S,"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)",CC(=O)NC(CCSC)C(=O)O,XUYPXLNMDZIRQH-UHFFFAOYSA-N,9,0.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,74,NA,74,74,NA,3,3
6181,"2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid",432.98,C9H9I2NO3,"InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)",C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)N,NYPYHUZRZVSYKL-UHFFFAOYSA-N,9,-0.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
6184,Hexanal,100.16,C6H12O,"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3",CCCCCC=O,JARKCYVAAOWBJS-UHFFFAOYSA-N,15,1.8,3,NA,1,2,NA,5,NA,NA,194,NA,65,129,NA,323,NA,NA,4,11
6185,Strophanthidin,404.5,C23H32O6,"InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O,ODJLBQGVINUMMR-HZXDTFASSA-N,12,0.6,4,6,1,2,NA,17,5,NA,241,362,60,121,NA,1026,302,NA,6,35
6196,Oxacillin,401.4,C19H19N3O5S,"InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1",CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,UWYHMGVUTGAWSP-JKIFEVAISA-N,14,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,49,NA,NA,NA,NA,NA,NA,1,1
6197,Cycloheximide,281.35,C15H23NO4,"InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1",C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C,YPHMISFOHDHNIV-FSZOTQKASA-N,15,0.5,67,13,6,34,NA,77,10,1,2785,540,249,1414,NA,3201,416,42,7,208
6199,Psoralen,186.16,C11H6O3,InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H,C1=CC(=O)OC2=CC3=C(C=CO3)C=C21,ZCCUUQDIBDJBTK-UHFFFAOYSA-N,15,2.3,8,2,NA,4,NA,8,NA,NA,403,101,NA,201,NA,403,NA,NA,4,22
6207,Egtazic acid,380.35,C14H24N2O10,"InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,DEFVIWRASFVYLL-UHFFFAOYSA-N,12,-6.2,25,4,2,8,NA,38,NA,NA,1192,191,95,381,NA,1811,NA,NA,5,77
6210,"3,5-Dimethylpyrazole",96.13,C5H8N2,"InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)",CC1=CC(=NN1)C,SDXAWLJRERMRKF-UHFFFAOYSA-N,9,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
6211,Barbituric acid,128.09,C4H4N2O3,"InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",C1C(=O)NC(=O)NC1=O,HNYOPLTXPVRDBG-UHFFFAOYSA-N,11,-1.5,8,7,1,6,NA,5,2,NA,382,337,48,289,NA,239,96,NA,6,29
6212,Chloroform,119.37,CHCl3,InChI=1S/CHCl3/c2-1(3)4/h1H,C(Cl)(Cl)Cl,HEDRZPFGACZZDS-UHFFFAOYSA-N,16,2.3,58,15,1,8,NA,44,2,NA,2513,650,43,347,NA,1906,87,NA,6,128
6213,Dimethyl sulfone,94.14,C2H6O2S,"InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3",CS(=O)(=O)C,HHVIBTZHLRERCL-UHFFFAOYSA-N,14,-0.4,3,1,NA,1,NA,4,NA,NA,196,65,NA,65,NA,262,NA,NA,4,9
6215,Fluocinolone acetonide,452.5,C24H30F2O6,"InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1",C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O,FEBLZLNTKCEFIT-VSXGLTOVSA-N,15,2.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,117,NA,NA,1,2
6223,Gliotoxin,326.4,C13H14N2O4S2,"InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1",CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O,FIVPIPIDMRVLAY-RBJBARPLSA-N,11,-0.7,1,NA,NA,NA,NA,8,1,NA,61,NA,NA,NA,NA,488,61,NA,3,10
6228,"N,N-Dimethylformamide",73.09,C3H7NO,"InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3",CN(C)C=O,ZMXDDKWLCZADIW-UHFFFAOYSA-N,17,-1,18,6,NA,3,NA,3,1,NA,912,304,NA,152,NA,152,51,NA,5,31
6230,Norethindrone,298.4,C20H26O2,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,VIKNJXKGJWUCNN-XGXHKTLJSA-N,16,3,5,3,NA,1,NA,2,NA,NA,270,162,NA,54,NA,108,NA,NA,4,11
6234,Cycloserine,102.09,C3H6N2O2,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1",C1[C@H](C(=O)NO1)N,DYDCUQKUCUHJBH-UWTATZPHSA-N,16,-1.5,30,14,NA,9,1,14,3,NA,1580,737,NA,474,53,737,158,NA,6,71
6238,Hydroxyprogesterone,330.5,C21H30O3,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,DBPWSSGDRRHUNT-CEGNMAFCSA-N,15,3.2,3,1,NA,1,NA,1,NA,NA,146,49,NA,49,NA,49,NA,NA,4,6
6244,Chlorisondamine,358.1,C14H20Cl4N2,"InChI=1S/C14H20Cl4N2/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15/h5-8H2,1-4H3/q+2",C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C,IXWDUZLHWJKVPX-UHFFFAOYSA-N,9,3.9,1,NA,NA,2,NA,NA,NA,NA,64,NA,NA,127,NA,NA,NA,NA,2,3
6245,Tubercidin,266.25,C11H14N4O4,"InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1",C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,HDZZVAMISRMYHH-KCGFPETGSA-N,12,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
6249,Ampicillin,349.4,C16H19N3O4S,"InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C,AVKUERGKIZMTKX-NJBDSQKTSA-N,16,-1.1,6,6,1,4,NA,4,1,NA,232,232,39,155,NA,155,39,NA,6,22
6251,Mannitol,182.17,C6H14O6,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,FBPFZTCFMRRESA-KVTDHHQDSA-N,16,-3.1,25,5,NA,21,NA,34,2,NA,1040,208,NA,873,NA,1414,83,NA,5,87
6253,Cytarabine,243.22,C9H13N3O5,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,UHDGCWIWMRVCDJ-CCXZUQQUSA-N,16,-2.1,18,12,2,15,2,21,8,NA,709,472,79,591,79,827,315,NA,7,78
6254,"5,5'-Dithiobis(2-nitrobenzoic acid)",396.4,C14H8N2O8S2,"InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)",C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-],KIUMMUBSPKGMOY-UHFFFAOYSA-N,11,2.7,18,4,1,6,NA,14,2,NA,1072,238,60,357,NA,834,119,NA,6,45
6255,beta-Maltose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-QUYVBRFLSA-N,12,-4.7,20,NA,1,1,NA,13,1,NA,989,NA,49,49,NA,643,49,NA,5,36
6256,Trifluridine,296.2,C10H11F3N2O5,"InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O,VSQQQLOSPVPRAZ-RRKCRQDMSA-N,14,-0.5,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,1,1
6262,L-Ornithine,132.16,C5H12N2O2,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CN,AHLPHDHHMVZTML-BYPYZUCNSA-N,13,-4.4,52,6,9,16,NA,52,2,1,2215,256,383,681,NA,2215,85,43,7,138
6264,"1-Fluoro-2,4-dinitrobenzene",186.1,C6H3FN2O4,InChI=1S/C6H3FN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F,LOTKRQAVGJMPNV-UHFFFAOYSA-N,12,1.6,2,NA,NA,1,NA,NA,NA,NA,109,NA,NA,54,NA,NA,NA,NA,2,3
6267,Asparagine,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)C(=O)N,DCXYFEDJOCDNAF-REOHCLBHSA-N,14,-3.4,125,33,18,39,NA,155,17,2,5422,1431,781,1692,NA,6724,737,87,7,389
6268,Mercaptosuccinic acid,150.16,C4H6O4S,"InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)",C(C(C(=O)O)S)C(=O)O,NJRXVEJTAYWCQJ-UHFFFAOYSA-N,10,-0.4,1,NA,NA,4,NA,1,NA,NA,69,NA,NA,275,NA,69,NA,NA,3,6
6269,P-Toluenesulfonamide,171.22,C7H9NO2S,"InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)",CC1=CC=C(C=C1)S(=O)(=O)N,LMYRWZFENFIFIT-UHFFFAOYSA-N,17,0.8,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
6270,4'-Aminopropiophenone,149.19,C9H11NO,"InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3",CCC(=O)C1=CC=C(C=C1)N,FSWXOANXOQPCFF-UHFFFAOYSA-N,12,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
6274,Histidine,155.15,C6H9N3O2,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)O)N,HNDVDQJCIGZPNO-YFKPBYRVSA-N,16,-3.2,257,26,12,61,NA,185,11,2,10293,1041,481,2443,NA,7409,441,80,7,554
6276,1-Pentanol,88.15,C5H12O,"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3",CCCCCO,AMQJEAYHLZJPGS-UHFFFAOYSA-N,15,1.6,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
6278,"1,1,1-Trichloroethane",133.4,C2H3Cl3,"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3",CC(Cl)(Cl)Cl,UOCLXMDMGBRAIB-UHFFFAOYSA-N,16,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
6279,Medroxyprogesterone acetate,386.5,C24H34O4,"InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1",C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,PSGAAPLEWMOORI-PEINSRQWSA-N,15,4.1,34,51,1,4,NA,23,NA,NA,1465,2198,43,172,NA,991,NA,NA,5,113
6280,Veratridine,673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1",C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-YFUMOZOISA-N,13,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
6287,Valine,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",CC(C)[C@@H](C(=O)O)N,KZSNJWFQEVHDMF-BYPYZUCNSA-N,15,-2.3,314,125,15,91,NA,205,17,11,12592,5013,602,3649,NA,8221,682,441,7,778
6288,l-Threonine,119.12,C4H9NO3,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1",C[C@H]([C@@H](C(=O)O)N)O,AYFVYJQAPQTCCC-GBXIJSLDSA-N,16,-2.9,673,150,32,197,NA,427,26,24,26101,5817,1241,7640,NA,16560,1008,931,7,1529
6290,11-Dehydrocorticosteron,344.4,C21H28O4,"InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3",CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C,FUFLCEKSBBHCMO-UHFFFAOYSA-N,4,1.8,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,131,NA,NA,2,3
6291,Mestranol,310.4,C21H26O2,"InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)OC,IMSSROKUHAOUJS-MJCUULBUSA-N,16,4,2,NA,NA,NA,NA,NA,NA,NA,121,NA,NA,NA,NA,NA,NA,NA,1,2
6292,Methaqualone,250.29,C16H14N2O,"InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3",CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C,JEYCTXHKTXCGPB-UHFFFAOYSA-N,15,2.5,1,1,NA,NA,NA,NA,1,NA,65,65,NA,NA,NA,NA,65,NA,3,3
6293,Alizarin,240.21,C14H8O4,"InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O,RGCKGOZRHPZPFP-UHFFFAOYSA-N,13,3.2,2,NA,NA,2,NA,10,NA,NA,104,NA,NA,104,NA,520,NA,NA,3,14
6294,"p,p'-DDD",320,C14H10Cl4,"InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H",C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,AHJKRLASYNVKDZ-UHFFFAOYSA-N,15,6.2,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,NA,NA,NA,2,2
6297,Trypan Blue free acid,872.9,C34H28N6O14S4,"InChI=1S/C34H28N6O14S4/c1-15-7-17(3-5-25(15)37-39-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-23(35)29(19)33(31)41)18-4-6-26(16(2)8-18)38-40-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-24(36)30(20)34(32)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O,ZBNARPCCDMHDDV-UHFFFAOYSA-N,12,4.4,59,10,5,30,NA,77,3,NA,2566,435,217,1299,NA,3349,130,NA,6,184
6300,Methandrostenolone,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C,XWALNWXLMVGSFR-HLXURNFRSA-N,15,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
6302,Acetyl CoA,809.6,C23H38N7O17P3S,"InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18?,22-/m1/s1",CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,ZSLZBFCDCINBPY-KMYLAXNMSA-N,6,-5.6,33,7,1,2,NA,22,2,1,1733,368,53,105,NA,1156,105,53,7,68
6303,Cordycepin,251.24,C10H13N5O3,"InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1",C1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)CO,OFEZSBMBBKLLBJ-BAJZRUMYSA-N,14,-1.2,7,1,NA,6,NA,10,2,NA,416,59,NA,356,NA,594,119,NA,5,26
6305,Tryptophan,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N,QIVBCDIJIAJPQS-VIFPVBQESA-N,16,-1.1,437,146,132,244,NA,498,52,7,15920,5319,4809,8889,NA,18142,1894,255,7,1516
6306,l-Isoleucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)N,AGPKZVBTJJNPAG-WHFBIAKZSA-N,14,-1.7,163,30,11,38,NA,96,4,3,6940,1277,468,1618,NA,4087,170,128,7,345
6319,"N,N'-Diphenyl-p-phenylenediamine",260.3,C18H16N2,"InChI=1S/C18H16N2/c1-3-7-15(8-4-1)19-17-11-13-18(14-12-17)20-16-9-5-2-6-10-16/h1-14,19-20H",C1=CC=C(C=C1)NC2=CC=C(C=C2)NC3=CC=CC=C3,UTGQNNCQYDRXCH-UHFFFAOYSA-N,14,5,NA,NA,NA,NA,NA,3,1,NA,NA,NA,NA,NA,NA,200,67,NA,2,4
6320,4-(4-Nitrophenylazo)resorcinol,259.22,C12H9N3O4,"InChI=1S/C12H9N3O4/c16-10-5-6-11(12(17)7-10)14-13-8-1-3-9(4-2-8)15(18)19/h1-7,16-17H",C1=CC(=CC=C1N=NC2=C(C=C(C=C2)O)O)[N+](=O)[O-],NGPGYVQZGRJHFJ-UHFFFAOYSA-N,10,2.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
6321,"2,3-Dimercapto-1-propanesulfonic acid",188.3,C3H8O3S3,"InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)",C(C(CS(=O)(=O)O)S)S,JLVSRWOIZZXQAD-UHFFFAOYSA-N,9,-0.2,5,1,NA,NA,NA,NA,NA,NA,339,65,NA,NA,NA,NA,NA,NA,2,6
6322,Arginine,174.2,C6H14N4O2,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)N,ODKSFYDXXFIFQN-BYPYZUCNSA-N,16,-4.2,437,112,51,139,1,523,30,6,14217,3644,1659,4522,36,17014,976,195,8,1299
6323,Bromomethane,94.94,CH3Br,InChI=1S/CH3Br/c1-2/h1H3,CBr,GZUXJHMPEANEGY-UHFFFAOYSA-N,14,1,1,NA,NA,NA,1,1,1,NA,62,NA,NA,NA,62,62,62,NA,4,4
6324,Ethane,30.07,C2H6,InChI=1S/C2H6/c1-2/h1-2H3,CC,OTMSDBZUPAUEDD-UHFFFAOYSA-N,12,1.3,19,5,1,6,NA,11,1,NA,1041,274,55,329,NA,603,55,NA,6,43
6325,Ethylene,28.05,C2H4,InChI=1S/C2H4/c1-2/h1-2H2,C=C,VGGSQFUCUMXWEO-UHFFFAOYSA-N,15,1.2,5,2,NA,3,NA,2,2,NA,244,97,NA,146,NA,97,97,NA,5,14
6326,Acetylene,26.04,C2H2,InChI=1S/C2H2/c1-2/h1-2H,C#C,HSFWRNGVRCDJHI-UHFFFAOYSA-N,13,0.4,5,2,NA,2,NA,3,1,NA,291,116,NA,116,NA,175,58,NA,5,13
6327,Chloromethane,50.49,CH3Cl,InChI=1S/CH3Cl/c1-2/h1H3,CCl,NEHMKBQYUWJMIP-UHFFFAOYSA-N,13,0.8,1,1,NA,NA,NA,2,NA,NA,66,66,NA,NA,NA,132,NA,NA,3,4
6328,Iodomethane,141.939,CH3I,InChI=1S/CH3I/c1-2/h1H3,CI,INQOMBQAUSQDDS-UHFFFAOYSA-N,14,1.5,10,1,1,2,1,2,1,NA,622,62,62,124,62,124,62,NA,7,18
6329,Methylamine,31.057,CH5N,"InChI=1S/CH5N/c1-2/h2H2,1H3",CN,BAVYZALUXZFZLV-UHFFFAOYSA-N,14,-0.7,28,1,NA,6,NA,11,1,NA,1614,58,NA,346,NA,634,58,NA,5,47
6334,Propane,44.1,C3H8,"InChI=1S/C3H8/c1-3-2/h3H2,1-2H3",CCC,ATUOYWHBWRKTHZ-UHFFFAOYSA-N,13,1.8,5,1,NA,NA,NA,3,2,NA,297,59,NA,NA,NA,178,119,NA,4,11
6335,Propyne,40.06,C3H4,"InChI=1S/C3H4/c1-3-2/h1H,2H3",CC#C,MWWATHDPGQKSAR-UHFFFAOYSA-N,14,0.9,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,NA,NA,2,2
6337,Chloroethane,64.51,C2H5Cl,"InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3",CCCl,HRYZWHHZPQKTII-UHFFFAOYSA-N,14,1.2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
6338,Vinyl chloride,62.5,C2H3Cl,"InChI=1S/C2H3Cl/c1-2-3/h2H,1H2",C=CCl,BZHJMEDXRYGGRV-UHFFFAOYSA-N,15,1.5,2,NA,NA,1,NA,5,1,NA,98,NA,NA,49,NA,245,49,NA,4,9
6340,Iodoethane,155.97,C2H5I,"InChI=1S/C2H5I/c1-2-3/h2H2,1H3",CCI,HVTICUPFWKNHNG-UHFFFAOYSA-N,10,2.1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
6341,Ethylamine,45.08,C2H7N,"InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3",CCN,QUSNBJAOOMFDIB-UHFFFAOYSA-N,13,-0.3,1,NA,2,NA,NA,2,NA,NA,70,NA,131,NA,NA,131,NA,NA,3,5
6342,Acetonitrile,41.05,C2H3N,InChI=1S/C2H3N/c1-2-3/h1H3,CC#N,WEVYAHXRMPXWCK-UHFFFAOYSA-N,14,0,77,11,2,32,NA,32,4,1,3525,504,92,1465,NA,1465,183,46,7,159
6343,Ethanethiol,62.14,C2H6S,"InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3",CCS,DNJIEGIFACGWOD-UHFFFAOYSA-N,14,0.9,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
6344,Dichloromethane,84.93,CH2Cl2,InChI=1S/CH2Cl2/c2-1-3/h1H2,C(Cl)Cl,YMWUJEATGCHHMB-UHFFFAOYSA-N,15,1.5,51,7,NA,11,NA,33,NA,NA,2459,337,NA,530,NA,1591,NA,NA,4,102
6347,Isocyanic acid,43.025,CHNO,InChI=1S/CHNO/c2-1-3/h2H,C(=N)=O,OWIKHYCFFJSOEH-UHFFFAOYSA-N,8,1,5,1,1,NA,NA,4,NA,NA,273,55,73,NA,NA,219,NA,NA,4,11
6348,Carbon disulfide,76.15,CS2,InChI=1S/CS2/c2-1-3,C(=S)=S,QGJOPFRUJISHPQ-UHFFFAOYSA-N,17,2.1,1,1,NA,4,1,8,14,NA,56,56,NA,226,56,451,790,NA,6,29
6350,Formaldoxime,45.041,CH3NO,"InChI=1S/CH3NO/c1-2-3/h3H,1H2",C=NO,SQDFHQJTAWCFIB-UHFFFAOYSA-N,8,1.5,11,2,3,14,NA,31,3,NA,699,127,191,890,NA,1971,191,NA,6,64
6351,Cyclopropane,42.08,C3H6,InChI=1S/C3H6/c1-2-3-1/h1-3H2,C1CC1,LVZWSLJZHVFIQJ-UHFFFAOYSA-N,12,1.6,3,1,NA,2,NA,2,NA,NA,185,62,NA,123,NA,123,NA,NA,4,8
6354,Ethylene oxide,44.05,C2H4O,InChI=1S/C2H4O/c1-2-3-1/h1-2H2,C1CO1,IAYPIBMASNFSPL-UHFFFAOYSA-N,16,-0.1,2,NA,NA,NA,NA,2,1,NA,108,NA,NA,NA,NA,108,54,NA,3,5
6360,Isobutane,58.12,C4H10,"InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3",CC(C)C,NNPPMTNAJDCUHE-UHFFFAOYSA-N,12,2.1,NA,1,1,NA,NA,NA,NA,NA,NA,73,73,NA,NA,NA,NA,NA,2,2
6363,Isopropylamine,59.11,C3H9N,"InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3",CC(C)N,JJWLVOIRVHMVIS-UHFFFAOYSA-N,13,0.1,1,1,NA,NA,NA,NA,NA,NA,83,70,NA,NA,NA,NA,NA,NA,2,2
6369,Vinylidene fluoride,64.03,C2H2F2,InChI=1S/C2H2F2/c1-2(3)4/h1H2,C=C(F)F,BQCIDUSAKPWEOX-UHFFFAOYSA-N,14,1.3,9,2,NA,5,NA,3,NA,NA,519,115,NA,289,NA,173,NA,NA,4,19
6371,Phosgene,98.91,CCl2O,InChI=1S/CCl2O/c2-1(3)4,C(=O)(Cl)Cl,YGYAWVDWMABLBF-UHFFFAOYSA-N,13,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
6375,Nitromethane,61.04,CH3NO2,InChI=1S/CH3NO2/c1-2(3)4/h1H3,C[N+](=O)[O-],LYGJENNIWJXYER-UHFFFAOYSA-N,13,0.1,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
6377,2-Methylaziridine,57.09,C3H7N,"InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3",CC1CN1,OZDGMOYKSFPLSE-UHFFFAOYSA-N,13,0,4,NA,NA,1,NA,5,NA,NA,275,NA,NA,69,NA,344,NA,NA,3,10
6378,Propylene oxide,58.08,C3H6O,"InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3",CC1CO1,GOOHAUXETOMSMM-UHFFFAOYSA-N,14,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
6380,Tetramethylammonium,74.14,C4H12N,"InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1",C[N+](C)(C)C,QEMXHQIAXOOASZ-UHFFFAOYSA-N,11,0.3,2,1,NA,1,NA,2,1,NA,136,73,NA,68,NA,147,73,NA,5,7
6386,Tert-Butanol,74.12,C4H10O,"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3",CC(C)(C)O,DKGAVHZHDRPRBM-UHFFFAOYSA-N,14,0.5,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
6391,Dichlorodifluoromethane,120.91,CCl2F2,"InChI=1S/CCl2F2/c2-1(3,4)5",C(F)(F)(Cl)Cl,PXBRQCKWGAHEHS-UHFFFAOYSA-N,12,2.3,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
6393,Carbon tetrafluoride,88.004,CF4,"InChI=1S/CF4/c2-1(3,4)5",C(F)(F)(F)F,TXEYQDLBPFQVAA-UHFFFAOYSA-N,11,1.8,1,NA,NA,1,NA,4,NA,NA,53,NA,NA,53,NA,212,NA,NA,3,6
6395,Methanesulfonic acid,96.11,CH4O3S,"InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)",CS(=O)(=O)O,AFVFQIVMOAPDHO-UHFFFAOYSA-N,12,-0.9,5,3,NA,2,NA,7,1,NA,316,189,NA,130,NA,442,65,NA,5,18
6396,Tetramethylsilane,88.22,C4H12Si,"InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3",C[Si](C)(C)C,CZDYPVPMEAXLPK-UHFFFAOYSA-N,12,NULL,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
6400,"2,2,2-Tribromoethanol",282.76,C2H3Br3O,"InChI=1S/C2H3Br3O/c3-2(4,5)1-6/h6H,1H2",C(C(Br)(Br)Br)O,YFDSDPIBEUFTMI-UHFFFAOYSA-N,12,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,1,2
6407,Chloral,147.38,C2HCl3O,"InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H",C(=O)C(Cl)(Cl)Cl,HFFLGKNGCAIQMO-UHFFFAOYSA-N,13,1.6,NA,NA,NA,7,NA,4,2,NA,NA,NA,NA,485,NA,277,139,NA,3,13
6409,"2,2,2-Trifluoroethanol",100.04,C2H3F3O,"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2",C(C(F)(F)F)O,RHQDFWAXVIIEBN-UHFFFAOYSA-N,11,0.4,52,1,1,8,NA,22,NA,1,3180,61,61,489,NA,1345,NA,61,6,85
6410,Tert-butyl hydroperoxide,90.12,C4H10O2,"InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3",CC(C)(C)OO,CIHOLLKRGTVIJN-UHFFFAOYSA-N,14,0.6,32,2,3,17,NA,79,1,NA,1644,103,154,873,NA,4058,51,NA,6,134
6417,Pivalic acid,102.13,C5H10O2,"InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)",CC(C)(C)C(=O)O,IUGYQRQAERSCNH-UHFFFAOYSA-N,15,1.5,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
6421,Trichloroacetic acid,163.38,C2HCl3O2,"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)",C(=O)(C(Cl)(Cl)Cl)O,YNJBWRMUSHSURL-UHFFFAOYSA-N,15,1.3,68,19,10,41,NA,69,4,NA,3037,849,447,1831,NA,3082,179,NA,6,211
6422,Trifluoroacetic acid,114.02,C2HF3O2,"InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)",C(=O)(C(F)(F)F)O,DTQVDTLACAAQTR-UHFFFAOYSA-N,13,0.9,20,5,2,4,NA,15,NA,NA,1106,277,111,221,NA,830,NA,NA,5,46
6425,Pinacol,118.17,C6H14O2,"InChI=1S/C6H14O2/c1-5(2,7)6(3,4)8/h7-8H,1-4H3",CC(C)(C(C)(C)O)O,IVDFJHOHABJVEH-UHFFFAOYSA-N,9,0.1,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
6432,Perflutren,188.02,C3F8,"InChI=1S/C3F8/c4-1(5,2(6,7)8)3(9,10)11",C(C(F)(F)F)(C(F)(F)F)(F)F,QYSGYZVSCZSLHT-UHFFFAOYSA-N,13,3.1,1,NA,NA,NA,NA,2,NA,NA,57,NA,NA,NA,NA,114,NA,NA,2,3
6433,Sulfonethylmethane,242.4,C8H18O4S2,"InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3",CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,LKACJLUUJRMGFK-UHFFFAOYSA-N,10,1,NA,1,NA,3,NA,1,NA,NA,NA,70,NA,210,NA,70,NA,NA,3,5
6436,Triamcinolone acetonide,434.5,C24H31FO6,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1",C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O,YNDXUCZADRHECN-JNQJZLCISA-N,15,2.5,1,NA,NA,NA,NA,7,NA,NA,47,NA,NA,NA,NA,330,NA,NA,2,8
6448,Bornyl acetate,196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3",CC(=O)OC1CC2CCC1(C2(C)C)C,KGEKLUUHTZCSIP-UHFFFAOYSA-N,11,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
6451,Bromocresol green,698,C21H14Br4O5S,"InChI=1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3",CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br,FRPHFZCDPYBUAU-UHFFFAOYSA-N,12,6.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
6466,Gibberellic acid,346.4,C19H22O6,"InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1",C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O,IXORZMNAPKEEDV-OBDJNFEBSA-N,15,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,1,1
6468,Phencyclidine,243.4,C17H25N,"InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2",C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3,JTJMJGYZQZDUJJ-UHFFFAOYSA-N,15,3.6,44,16,11,27,1,63,12,NA,2186,795,546,1341,50,3130,596,NA,7,174
6471,Alphaprodine,261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3",CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2,UVAZQQHAVMNMHE-UHFFFAOYSA-N,13,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
6472,Caramiphen,289.4,C18H27NO2,"InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3",CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2,OFAIGZWCDGNZGT-UHFFFAOYSA-N,11,3.9,NA,NA,NA,7,NA,3,1,NA,NA,NA,NA,505,NA,217,79,NA,3,11
6473,Butethal,212.25,C10H16N2O3,"InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)",CCCCC1(C(=O)NC(=O)NC1=O)CC,STDBAQMTJLUMFW-UHFFFAOYSA-N,12,1.7,1,NA,1,1,NA,1,NA,NA,81,NA,81,81,NA,81,NA,NA,4,4
6475,Chlorphenoxamine,303.8,C18H22ClNO,"InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3",CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C,KKHPNPMTPORSQE-UHFFFAOYSA-N,13,4.1,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,179,NA,NA,89,NA,2,3
6476,Methsuximide,203.24,C12H13NO2,"InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3",CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2,AJXPJJZHWIXJCJ-UHFFFAOYSA-N,14,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6478,Hexachlorocyclopentadiene,272.8,C5Cl6,"InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8",C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl,VUNCWTMEJYMOOR-UHFFFAOYSA-N,14,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
6488,Carbromal,237.09,C7H13BrN2O2,"InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)",CCC(CC)(C(=O)NC(=O)N)Br,OPNPQXLQERQBBV-UHFFFAOYSA-N,13,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,64,NA,64,NA,NA,2,2
6494,3-Methyl-1-pentyn-3-ol,98.14,C6H10O,"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3",CCC(C)(C#C)O,QXLPXWSKPNOQLE-UHFFFAOYSA-N,13,0.8,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
6496,Divinyl sulfone,118.16,C4H6O2S,"InChI=1S/C4H6O2S/c1-3-7(5,6)4-2/h3-4H,1-2H2",C=CS(=O)(=O)C=C,AFOSIXZFDONLBT-UHFFFAOYSA-N,12,0.6,2,NA,1,4,NA,9,NA,NA,131,NA,66,263,NA,592,NA,NA,4,16
6497,Dimethyl sulfate,126.13,C2H6O4S,"InChI=1S/C2H6O4S/c1-5-7(3,4)6-2/h1-2H3",COS(=O)(=O)OC,VAYGXNSJCAHWJZ-UHFFFAOYSA-N,15,-0.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,NA,2,2
6500,Tabun,162.13,C5H11N2O2P,"InChI=1S/C5H11N2O2P/c1-4-9-10(8,5-6)7(2)3/h4H2,1-3H3",CCOP(=O)(C#N)N(C)C,PJVJTCIRVMBVIA-UHFFFAOYSA-N,14,0.1,5,NA,NA,NA,NA,3,NA,NA,319,NA,NA,NA,NA,192,NA,NA,2,8
6503,"2-Amino-2-hydroxymethyl-propane-1,3-diol",121.14,C4H11NO3,"InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2",C(C(CO)(CO)N)O,LENZDBCJOHFCAS-UHFFFAOYSA-N,16,-2.9,48,6,3,7,NA,8,1,1,2478,310,155,361,NA,413,52,52,7,74
6505,Acetyl tributyl citrate,402.5,C20H34O8,"InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3",CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C,QZCLKYGREBVARF-UHFFFAOYSA-N,14,3.3,2,NA,NA,NA,NA,1,NA,NA,132,NA,NA,NA,NA,66,NA,NA,2,3
6506,Triethyl citrate,276.28,C12H20O7,"InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3",CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O,DOOTYTYQINUNNV-UHFFFAOYSA-N,14,0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,1,1
6508,Quinic acid,192.17,C7H12O6,"InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1",C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O,AAWZDTNXLSGCEK-LNVDRNJUSA-N,12,-2.4,12,1,NA,4,NA,9,NA,NA,763,64,NA,254,NA,572,NA,NA,4,26
6511,Tetraethyl lead,323,C8H20Pb,"InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;",CC[Pb](CC)(CC)CC,MRMOZBOQVYRSEM-UHFFFAOYSA-N,14,NULL,1,1,NA,NA,NA,NA,1,NA,67,67,NA,NA,NA,NA,67,NA,3,3
6514,3-Mercaptopropionic acid,106.15,C3H6O2S,"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)",C(CS)C(=O)O,DKIDEFUBRARXTE-UHFFFAOYSA-N,14,0.4,1,NA,NA,1,NA,6,NA,NA,61,NA,NA,61,NA,365,NA,NA,3,8
6516,Vinyltriethoxysilane,190.31,C8H18O3Si,"InChI=1S/C8H18O3Si/c1-5-9-12(8-4,10-6-2)11-7-3/h8H,4-7H2,1-3H3",CCO[Si](C=C)(OCC)OCC,FWDBOZPQNFPOLF-UHFFFAOYSA-N,10,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
6517,Tetraethyl orthosilicate,208.33,C8H20O4Si,"InChI=1S/C8H20O4Si/c1-5-9-13(10-6-2,11-7-3)12-8-4/h5-8H2,1-4H3",CCO[Si](OCC)(OCC)OCC,BOTDANWDWHJENH-UHFFFAOYSA-N,12,NULL,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,NA,NA,NA,2,2
6518,Pentaerythritol tetranitrate,316.14,C5H8N4O12,"InChI=1S/C5H8N4O12/c10-6(11)18-1-5(2-19-7(12)13,3-20-8(14)15)4-21-9(16)17/h1-4H2",C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],TZRXHJWUDPFEEY-UHFFFAOYSA-N,15,1.4,NA,2,NA,NA,NA,NA,NA,NA,NA,129,NA,NA,NA,NA,NA,NA,1,2
6527,Tri-O-cresyl phosphate,368.4,C21H21O4P,"InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3",CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C,YSMRWXYRXBRSND-UHFFFAOYSA-N,13,6.1,NA,NA,NA,NA,NA,8,1,NA,NA,NA,NA,NA,NA,503,63,NA,2,9
6529,Tricresyl phosphate,368.4,C21H21O4P,"InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3",CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C,BOSMZFBHAYFUBJ-UHFFFAOYSA-N,14,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
6536,Triparanol,438,C27H32ClNO2,"InChI=1S/C27H32ClNO2/c1-4-29(5-2)18-19-31-26-16-12-24(13-17-26)27(30,23-10-6-21(3)7-11-23)20-22-8-14-25(28)15-9-22/h6-17,30H,4-5,18-20H2,1-3H3",CCN(CC)CCOC1=CC=C(C=C1)C(CC2=CC=C(C=C2)Cl)(C3=CC=C(C=C3)C)O,SYHDSBBKRLVLFF-UHFFFAOYSA-N,13,6.2,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
6547,"2,2'-Azobis(2-methylpropionitrile)",164.21,C8H12N4,"InChI=1S/C8H12N4/c1-7(2,5-9)11-12-8(3,4)6-10/h1-4H3",CC(C)(C#N)N=NC(C)(C)C#N,OZAIFHULBGXAKX-UHFFFAOYSA-N,13,1.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,1,1
6549,Linalool,154.25,C10H18O,"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3",CC(=CCCC(C)(C=C)O)C,CDOSHBSSFJOMGT-UHFFFAOYSA-N,15,2.7,15,5,NA,1,NA,11,NA,NA,863,288,NA,58,NA,633,NA,NA,4,32
6556,Isopentane,72.15,C5H12,"InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3",CCC(C)C,QWTDNUCVQCZILF-UHFFFAOYSA-N,13,2.6,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
6557,Isoprene,68.12,C5H8,"InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3",CC(=C)C=C,RRHGJUQNOFWUDK-UHFFFAOYSA-N,16,2.5,4,NA,NA,1,NA,2,NA,NA,238,NA,NA,60,NA,119,NA,NA,3,7
6567,"1,2-Diaminopropane",74.13,C3H10N2,"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3",CC(CN)N,AOHJOMMDDJHIJH-UHFFFAOYSA-N,11,-1.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6569,Methyl ethyl ketone,72.11,C4H8O,"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3",CCC(=O)C,ZWEHNKRNPOVVGH-UHFFFAOYSA-N,14,0.3,86,6,11,55,NA,132,10,NA,3451,241,441,2207,NA,5296,401,NA,6,300
6570,Methyl vinyl ketone,70.09,C4H6O,"InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3",CC(=O)C=C,FUSUHKVFWTUUBE-UHFFFAOYSA-N,13,0.5,2,NA,NA,1,NA,1,NA,NA,149,NA,NA,74,NA,74,NA,NA,3,4
6575,Trichloroethylene,131.38,C2HCl3,InChI=1S/C2HCl3/c3-1-2(4)5/h1H,C(=C(Cl)Cl)Cl,XSTXAVWGXDQKEL-UHFFFAOYSA-N,16,2.6,NA,2,NA,19,1,11,7,NA,NA,104,NA,984,52,570,362,NA,5,40
6577,Chloroacetyl chloride,112.94,C2H2Cl2O,InChI=1S/C2H2Cl2O/c3-1-2(4)5/h1H2,C(C(=O)Cl)Cl,VGCXGMAHQTYDJK-UHFFFAOYSA-N,12,1.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
6578,Propionamide,73.09,C3H7NO,"InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)",CCC(=O)N,QLNJFJADRCOGBJ-UHFFFAOYSA-N,10,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,214,NA,NA,1,3
6579,Acrylamide,71.08,C3H5NO,"InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)",C=CC(=O)N,HRPVXLWXLXDGHG-UHFFFAOYSA-N,15,-0.7,257,42,38,56,NA,192,16,3,9082,1484,1343,1979,NA,6785,565,106,7,604
6581,Acrylic acid,72.06,C3H4O2,"InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)",C=CC(=O)O,NIXOWILDQLNWCW-UHFFFAOYSA-N,16,0.3,8,NA,NA,5,NA,8,2,NA,369,NA,NA,231,NA,369,92,NA,4,23
6585,Peracetic acid,76.05,C2H4O3,"InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3",CC(=O)OO,KFSLWBXXFJQRDL-UHFFFAOYSA-N,15,-0.4,2,2,NA,2,NA,1,1,NA,119,119,NA,119,NA,60,60,NA,5,8
6589,"2,3-Dimethylbutane",86.18,C6H14,"InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3",CC(C)C(C)C,ZFFMLCVRJBZUDZ-UHFFFAOYSA-N,10,3.4,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
6590,Isobutyric acid,88.11,C4H8O2,"InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)",CC(C)C(=O)O,KQNPFQTWMSNSAP-UHFFFAOYSA-N,15,0.8,6,1,NA,2,NA,2,NA,NA,372,62,NA,124,NA,124,NA,NA,4,11
6594,Chlorotrifluoroethylene,116.47,C2ClF3,InChI=1S/C2ClF3/c3-1(4)2(5)6,C(=C(F)Cl)(F)F,UUAGAQFQZIEFAH-UHFFFAOYSA-N,12,1.9,3,1,NA,1,NA,1,NA,NA,185,62,NA,62,NA,62,NA,NA,4,6
6597,Dichloroacetic acid,128.94,C2H2Cl2O2,"InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)",C(C(=O)O)(Cl)Cl,JXTHNDFMNIQAHM-UHFFFAOYSA-N,17,0.9,2,NA,3,1,NA,10,1,NA,129,NA,170,57,NA,566,57,NA,5,17
6598,Dimethylcarbamoyl chloride,107.54,C3H6ClNO,InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3,CN(C)C(=O)Cl,YIIMEMSDCNDGTB-UHFFFAOYSA-N,11,0.8,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
6599,Dimethyldithiocarbamic acid,121.23,C3H7NS2,"InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)",CN(C)C(=S)S,MZGNSEAPZQGJRB-UHFFFAOYSA-N,7,0.9,NA,NA,NA,13,NA,4,3,NA,NA,NA,NA,927,NA,285,234,NA,3,20
6613,Pantothenic acid,219.23,C9H17NO5,"InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O,GHOKWGTUZJEAQD-ZETCQYMHSA-N,15,-1.1,18,30,18,32,1,165,41,1,968,1726,968,1721,58,9491,2358,58,8,306
6616,Camphene,136.23,C10H16,"InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3",CC1(C2CCC(C2)C1=C)C,CRPUJAZIXJMDBK-UHFFFAOYSA-N,14,3.3,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
6618,Tetrabromobisphenol A,543.9,C15H12Br4O2,"InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3",CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,VEORPZCZECFIRK-UHFFFAOYSA-N,14,6.8,1,NA,NA,NA,NA,2,NA,NA,63,NA,NA,NA,NA,125,NA,NA,2,3
6623,Bisphenol A,228.29,C15H16O2,"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3",CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,IISBACLAFKSPIT-UHFFFAOYSA-N,15,3.3,24,3,1,21,NA,56,3,NA,1072,134,45,938,NA,2500,134,NA,6,108
6626,"4,4'-Sulfonyldiphenol",250.27,C12H10O4S,"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H",C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O,VPWNQTHUCYMVMZ-UHFFFAOYSA-N,12,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
6629,Cumene hydroperoxide,152.19,C9H12O2,"InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3",CC(C)(C1=CC=CC=C1)OO,YQHLDYVWEZKEOX-UHFFFAOYSA-N,15,1.7,4,1,1,1,NA,6,1,NA,243,61,61,61,NA,365,61,NA,6,14
6636,Fenson,268.72,C12H9ClO3S,"InChI=1S/C12H9ClO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H",C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl,SPJOZZSIXXJYBT-UHFFFAOYSA-N,13,3.7,13,7,1,29,NA,46,5,1,592,319,46,1321,NA,2095,228,46,7,102
6651,Terpin,172.26,C10H20O2,"InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3",CC1(CCC(CC1)C(C)(C)O)O,RBNWAMSGVWEHFP-UHFFFAOYSA-N,12,1.2,18,7,NA,5,NA,8,1,NA,1053,409,NA,292,NA,468,58,NA,5,39
6654,alpha-Pinene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3",CC1=CCC2CC1C2(C)C,GRWFGVWFFZKLTI-UHFFFAOYSA-N,16,2.8,14,3,NA,4,NA,7,2,NA,825,177,NA,236,NA,412,118,NA,5,30
6657,2-Aminobutyric acid,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",CCC(C(=O)O)N,QWCKQJZIFLGMSD-UHFFFAOYSA-N,9,-2.5,14,11,2,8,NA,9,2,NA,790,621,113,451,NA,508,113,NA,6,46
6658,Methyl methacrylate,100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4(2)5(6)7-3/h1H2,2-3H3",CC(=C)C(=O)OC,VVQNEPGJFQJSBK-UHFFFAOYSA-N,14,1.4,13,3,NA,6,NA,16,1,NA,563,130,NA,260,NA,693,43,NA,5,39
6660,Cyclotene,112.13,C6H8O2,"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h8H,2-3H2,1H3",CC1=C(C(=O)CC1)O,CFAKWWQIUFSQFU-UHFFFAOYSA-N,11,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
6665,Dihydrocholesterol,388.7,C27H48O,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,QYIXCDOBOSTCEI-QCYZZNICSA-N,9,9.4,3,25,NA,NA,NA,9,7,NA,181,1504,NA,NA,NA,542,421,NA,4,44
6675,Taurocholic acid,515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,WBWWGRHZICKQGZ-HZAMXZRMSA-N,14,2.2,2,NA,NA,1,NA,NA,1,NA,106,NA,NA,53,NA,NA,51,NA,3,4
6683,Purpurin,256.209,C14H8O5,"InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,BBNQQADTFFCFGB-UHFFFAOYSA-N,12,2.9,4,1,NA,NA,NA,1,NA,NA,291,73,NA,NA,NA,73,NA,NA,3,6
6695,C.I. Pigment Violet 1,443.6,C28H31N2O3,"InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1",CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O,CVAVMIODJQHEEH-UHFFFAOYSA-O,12,4.4,23,1,1,15,NA,44,2,NA,1125,51,51,733,NA,2151,98,NA,6,86
6710,1-Aminoanthraquinone,223.23,C14H9NO2,"InChI=1S/C14H9NO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H,15H2",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)N,KHUFHLFHOQVFGB-UHFFFAOYSA-N,12,3.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
6717,Lysergic acid,268.31,C16H16N2O2,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14-/m1/s1",CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O,ZAGRKAFMISFKIO-QMTHXVAHSA-N,6,0,1,4,NA,NA,NA,1,NA,NA,72,289,NA,NA,NA,72,NA,NA,3,6
6723,4-Pyridoxic acid,183.16,C8H9NO4,"InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)",CC1=NC=C(C(=C1O)C(=O)O)CO,HXACOUQIXZGNBF-UHFFFAOYSA-N,11,0.1,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
6726,Cyclizine,266.4,C18H22N2,"InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3",CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3,UVKZSORBKUEBAZ-UHFFFAOYSA-N,15,3.6,9,2,1,4,NA,5,1,NA,593,132,66,263,NA,329,66,NA,6,22
6731,Quinoline Yellow,273.3,C18H11NO2,"InChI=1S/C18H11NO2/c20-17-12-6-2-3-7-13(12)18(21)16(17)15-10-9-11-5-1-4-8-14(11)19-15/h1-10,16H",C1=CC=C2C(=C1)C=CC(=N2)C3C(=O)C4=CC=CC=C4C3=O,IZMJMCDDWKSTTK-UHFFFAOYSA-N,14,3.4,1,NA,NA,1,NA,2,NA,NA,78,NA,NA,78,NA,156,NA,NA,3,4
6735,1-Indanone,132.16,C9H8O,"InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2",C1CC(=O)C2=CC=CC=C21,QNXSIUBBGPHDDE-UHFFFAOYSA-N,10,1.7,22,NA,NA,7,NA,5,1,NA,1576,NA,NA,501,NA,358,72,NA,4,35
6736,3-Methylindole,131.17,C9H9N,"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3",CC1=CNC2=CC=CC=C12,ZFRKQXVRDFCRJG-UHFFFAOYSA-N,16,2.6,2,NA,NA,2,NA,1,NA,NA,129,NA,NA,129,NA,65,NA,NA,3,5
6738,3-Methylsalicylic acid,152.15,C8H8O3,"InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)",CC1=C(C(=CC=C1)C(=O)O)O,WHSXTWFYRGOBGO-UHFFFAOYSA-N,13,2.9,3,1,NA,2,NA,NA,NA,NA,219,73,NA,146,NA,NA,NA,NA,3,6
6741,Methylprednisolone,374.5,C22H30O5,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,VHRSUDSXCMQTMA-PJHHCJLFSA-N,16,1.9,6,24,1,10,4,39,12,NA,231,922,38,384,154,1499,461,NA,7,96
6755,"2-Hydroxy-1,4-naphthoquinone",174.15,C10H6O3,"InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H",C1=CC=C2C(=C1)C(=CC(=O)C2=O)O,WVCHIGAIXREVNS-UHFFFAOYSA-N,16,0.9,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,NA,NA,NA,NA,NA,2,2
6758,Rotenone,394.4,C23H22O6,"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1",CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,JUVIOZPCNVVQFO-HBGVWJBISA-N,17,4.1,99,11,27,1310,15,749,277,9,4738,526,1292,62701,718,35849,13258,431,8,2497
6760,Skimmianine,259.26,C14H13NO4,"InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3",COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC,SLSIBLKBHNKZTB-UHFFFAOYSA-N,9,2.8,2,NA,NA,1,NA,NA,NA,NA,151,NA,NA,76,NA,NA,NA,NA,2,3
6762,Thiopropazate,446,C23H28ClN3O2S,"InChI=1S/C23H28ClN3O2S/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27/h2-3,5-8,17H,4,9-16H2,1H3",CC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,AIUHRQHVWSUTGJ-UHFFFAOYSA-N,11,4.8,NA,NA,4,NA,NA,NA,2,NA,NA,NA,323,NA,NA,NA,162,NA,2,6
6763,"9,10-Phenanthrenequinone",208.21,C14H8O2,InChI=1S/C14H8O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,C1=CC=C2C(=C1)C3=CC=CC=C3C(=O)C2=O,YYVYAPXYZVYDHN-UHFFFAOYSA-N,14,2.5,NA,NA,1,1,NA,2,1,NA,NA,NA,68,68,NA,136,68,NA,4,5
6775,"2,3-Dichloro-5,6-dicyano-1,4-benzoquinone",227,C8Cl2N2O2,InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13,C(#N)C1=C(C(=O)C(=C(C1=O)Cl)Cl)C#N,HZNVUJQVZSTENZ-UHFFFAOYSA-N,10,1.6,3,NA,1,1,NA,1,NA,NA,222,NA,74,74,NA,74,NA,NA,4,6
6780,Anthraquinone,208.21,C14H8O2,InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O,RZVHIXYEVGDQDX-UHFFFAOYSA-N,16,3.4,21,1,1,2,NA,14,1,NA,1135,54,54,108,NA,757,54,NA,6,40
6787,Dinonyl phthalate,418.6,C26H42O4,"InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3",CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC,DROMNWUQASBTFM-UHFFFAOYSA-N,12,10.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6793,5-Amino-1-naphthalenesulfonic acid,223.25,C10H9NO3S,"InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)",C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N,DQNAQOYOSRJXFZ-UHFFFAOYSA-N,9,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
6795,Diquat,184.24,C12H12N2,"InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2",C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31,SYJFEGQWDCRVNX-UHFFFAOYSA-N,13,1.4,NA,NA,NA,11,NA,9,6,NA,NA,NA,NA,698,NA,571,381,NA,3,26
6796,Benzo[f]quinoline,179.22,C13H9N,InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H,C1=CC=C2C(=C1)C=CC3=C2C=CC=N3,HCAUQPZEWLULFJ-UHFFFAOYSA-N,11,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
6809,Phthalimide,147.13,C8H5NO2,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)",C1=CC=C2C(=C1)C(=O)NC2=O,XKJCHHZQLQNZHY-UHFFFAOYSA-N,14,1.1,19,2,NA,1,NA,8,NA,NA,1232,130,NA,65,NA,519,NA,NA,4,30
6811,Phthalic anhydride,148.11,C8H4O3,InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,C1=CC=C2C(=C1)C(=O)OC2=O,LGRFSURHDFAFJT-UHFFFAOYSA-N,15,1.3,3,NA,NA,1,NA,3,NA,NA,200,NA,NA,67,NA,200,NA,NA,3,7
6812,1-Naphthalenesulfonic acid,208.24,C10H8O3S,"InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)",C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O,PSZYNBSKGUBXEH-UHFFFAOYSA-N,8,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
6816,"{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-DRCCLKDXSA-N,9,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
6817,Pyocyanine,210.23,C13H10N2O,"InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3",CN1C2=CC=CC=C2N=C3C1=CC=CC3=O,YNCMLFHHXWETLD-UHFFFAOYSA-N,7,2,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,1,3
6832,"(1R,5R)-3-Benzhydryloxy-8-methyl-8-azabicyclo[3.2.1]octane",307.4,C21H25NO,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1",CN1[C@@H]2CC[C@@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,GIJXKZJWITVLHI-RTBURBONSA-N,5,4.5,NA,NA,2,2,2,NA,3,NA,NA,NA,147,147,147,NA,220,NA,4,9
6853,Fluorene,166.22,C13H10,"InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2",C1C2=CC=CC=C2C3=CC=CC=C31,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,15,4.2,14,2,1,2,NA,6,NA,NA,865,124,62,124,NA,371,NA,NA,5,25
6854,Carbazole,167.21,C12H9N,"InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H",C1=CC=C2C(=C1)C3=CC=CC=C3N2,UJOBWOGCFQCDNV-UHFFFAOYSA-N,15,3.7,31,4,NA,2,NA,17,1,NA,1908,246,NA,123,NA,1046,62,NA,5,55
6860,Methylmercury(1+),215.63,CH3Hg,InChI=1S/CH3.Hg/h1H3;/q;+1,C[Hg+],DBUXSCUEGJMZAE-UHFFFAOYSA-N,11,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
6862,1-Naphthylacetic acid,186.21,C12H10O2,"InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)",C1=CC=C2C(=C1)C=CC=C2CC(=O)O,PRPINYUDVPFIRX-UHFFFAOYSA-N,15,2.7,4,NA,NA,NA,NA,NA,NA,NA,240,NA,NA,NA,NA,NA,NA,NA,1,4
6869,Penicillin v,350.4,C16H18N2O5S,"InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C(=O)O)C,BPLBGHOLXOTWMN-MBNYWOFBSA-N,14,2.1,NA,1,NA,NA,NA,1,NA,NA,NA,56,NA,NA,NA,56,NA,NA,2,2
6871,Diethyl ethoxymethylenemalonate,216.23,C10H16O5,"InChI=1S/C10H16O5/c1-4-13-7-8(9(11)14-5-2)10(12)15-6-3/h7H,4-6H2,1-3H3",CCOC=C(C(=O)OCC)C(=O)OCC,LTMHNWPUDSTBKD-UHFFFAOYSA-N,8,1.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
6872,Salicylanilide,213.23,C13H11NO2,"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)",C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O,WKEDVNSFRWHDNR-UHFFFAOYSA-N,11,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
6883,Isosorbide dinitrate,236.14,C6H8N2O8,"InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1",C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-],MOYKHGMNXAOIAT-JGWLITMVSA-N,15,1.3,1,1,NA,NA,NA,NA,NA,NA,51,51,NA,NA,NA,NA,NA,NA,2,2
6885,Phthalide,134.13,C8H6O2,"InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2",C1C2=CC=CC=C2C(=O)O1,WNZQDUSMALZDQF-UHFFFAOYSA-N,13,0.8,3,2,NA,2,NA,4,NA,NA,212,141,NA,141,NA,283,NA,NA,4,11
6890,Gramine,174.24,C11H14N2,"InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3",CN(C)CC1=CNC2=CC=CC=C21,OCDGBSUVYYVKQZ-UHFFFAOYSA-N,13,1.8,2,NA,NA,NA,NA,3,NA,NA,154,NA,NA,NA,NA,230,NA,NA,2,5
6901,Hexachlorobutadiene,260.8,C4Cl6,InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10,C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,RWNKSTSCBHKHTB-UHFFFAOYSA-N,14,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
6909,Trichloroisocyanuric acid,232.41,C3Cl3N3O3,InChI=1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11,C1(=O)N(C(=O)N(C(=O)N1Cl)Cl)Cl,YRIZYWQGELRKNT-UHFFFAOYSA-N,17,1.2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
6912,Xylitol,152.15,C5H12O5,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?",C([C@H](C([C@H](CO)O)O)O)O,HEBKCHPVOIAQTA-NGQZWQHPSA-N,16,-2.5,3,1,NA,NA,NA,2,NA,NA,160,53,NA,NA,NA,106,NA,NA,3,6
6917,N-Vinyl-2-pyrrolidone,111.14,C6H9NO,"InChI=1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2",C=CN1CCCC1=O,WHNWPMSKXPGLAX-UHFFFAOYSA-N,16,0.4,14,3,1,6,NA,9,1,NA,704,146,50,302,NA,453,50,NA,6,34
6919,2-Furoic acid,112.08,C5H4O3,"InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)",C1=COC(=C1)C(=O)O,SMNDYUVBFMFKNZ-UHFFFAOYSA-N,12,0.5,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
6925,2-Methylbenzenesulfonic acid,172.2,C7H8O3S,"InChI=1S/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)",CC1=CC=CC=C1S(=O)(=O)O,LBLYYCQCTBFVLH-UHFFFAOYSA-N,7,1,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
6929,"3,5-Di-tert-butyl-4-hydroxybenzyl alcohol",236.35,C15H24O2,"InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO,HNURKXXMYARGAY-UHFFFAOYSA-N,13,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
6930,Versalide,258.399,C18H26O,"InChI=1S/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3",CCC1=CC2=C(C=C1C(=O)C)C(CCC2(C)C)(C)C,KSEZPRJUTHMFGZ-UHFFFAOYSA-N,9,5.5,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
6941,2-Iodobenzoic acid,248.02,C7H5IO2,"InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)I,CJNZAXGUTKBIHP-UHFFFAOYSA-N,9,2.4,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,NA,NA,NA,1,2
6942,2-Aminobenzamide,136.15,C7H8N2O,"InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)",C1=CC=C(C(=C1)C(=O)N)N,PXBFMLJZNCDSMP-UHFFFAOYSA-N,14,0.4,NA,NA,2,NA,NA,9,NA,NA,NA,NA,138,NA,NA,622,NA,NA,2,11
6947,2-Nitrophenol,139.11,C6H5NO3,"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H",C1=CC=C(C(=C1)[N+](=O)[O-])O,IQUPABOKLQSFBK-UHFFFAOYSA-N,13,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
6950,Dinoseb,240.21,C10H12N2O5,"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3",CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O,OWZPCEFYPSAJFR-UHFFFAOYSA-N,16,3.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
6953,Picryl chloride,247.55,C6H2ClN3O6,InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-],HJRJRUMKQCMYDL-UHFFFAOYSA-N,13,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,1,1
6954,Picric acid,229.1,C6H3N3O7,"InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H",C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-],OXNIZHLAWKMVMX-UHFFFAOYSA-N,13,0.9,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
6959,"2,4-Dinitrobenzenesulfonic acid",248.17,C6H4N2O7S,"InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)",C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O,OVOJUAKDTOOXRF-UHFFFAOYSA-N,8,0.5,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,65,NA,NA,2,2
6986,p-Menthan-3-one,154.25,C10H18O,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3",CC1CCC(C(=O)C1)C(C)C,NFLGAXVYCFJBMK-UHFFFAOYSA-N,14,2.7,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
6988,p-Menth-4(8)-en-3-one,152.23,C10H16O,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3",CC1CCC(=C(C)C)C(=O)C1,NZGWDASTMWDZIW-UHFFFAOYSA-N,12,2.8,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,NA,1,2
6989,Thymol,150.22,C10H14O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3",CC1=CC(=C(C=C1)C(C)C)O,MGSRCZKZVOBKFT-UHFFFAOYSA-N,16,3.3,10,2,1,4,NA,5,NA,NA,539,108,54,216,NA,269,NA,NA,5,22
6998,Salicylaldehyde,122.12,C7H6O2,"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H",C1=CC=C(C(=C1)C=O)O,SMQUZDBALVYZAC-UHFFFAOYSA-N,15,1.8,3,NA,NA,1,NA,2,NA,NA,198,NA,NA,66,NA,132,NA,NA,3,6
7005,1-Naphthol,144.17,C10H8O,"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H",C1=CC=C2C(=C1)C=CC=C2O,KJCVRFUGPWSIIH-UHFFFAOYSA-N,16,2.8,2,NA,NA,1,NA,2,NA,NA,121,NA,NA,60,NA,121,NA,NA,3,5
7011,2-Phenylbutyramide,163.22,C10H13NO,"InChI=1S/C10H13NO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H2,11,12)",CCC(C1=CC=CC=C1)C(=O)N,UNFGQCCHVMMMRF-UHFFFAOYSA-N,9,1.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
7013,N-Phenyl-1-naphthylamine,219.28,C16H13N,"InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32,XQVWYOYUZDUNRW-UHFFFAOYSA-N,15,4.4,1,NA,1,1,NA,NA,NA,NA,73,NA,73,73,NA,NA,NA,NA,3,3
7014,(+)-Sparteine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1",C1CCN2C[C@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-TUVASFSCSA-N,10,2.5,1,NA,NA,7,NA,NA,2,1,66,NA,NA,461,NA,NA,132,66,4,11
7018,Anthrone,194.23,C14H10O,"InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2",C1C2=CC=CC=C2C(=O)C3=CC=CC=C31,RJGDLRCDCYRQOQ-UHFFFAOYSA-N,13,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
7019,9-Aminoacridine,194.23,C13H10N2,"InChI=1S/C13H10N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H2,14,15)",C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N,XJGFWWJLMVZSIG-UHFFFAOYSA-N,13,2.8,15,NA,NA,NA,NA,2,NA,NA,966,NA,NA,NA,NA,129,NA,NA,2,17
7020,Xanthone,196.2,C13H8O2,InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2,JNELGWHKGNBSMD-UHFFFAOYSA-N,12,3.4,24,1,NA,7,NA,24,NA,NA,1397,58,NA,407,NA,1397,NA,NA,4,56
7027,Gluconolactone,178.14,C6H10O6,"InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,PHOQVHQSTUBQQK-SQOUGZDYSA-N,16,-2,1,NA,NA,2,NA,NA,NA,1,68,NA,NA,137,NA,NA,NA,68,3,4
7028,Pseudoephedrine,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1",C[C@@H]([C@H](C1=CC=CC=C1)O)NC,KWGRBVOPPLSCSI-WCBMZHEXSA-N,15,0.9,NA,1,NA,4,1,NA,11,NA,NA,59,NA,234,59,NA,644,NA,4,17
7034,"4,4'-Dichlorobenzophenone",251.1,C13H8Cl2O,InChI=1S/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H,C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl,OKISUZLXOYGIFP-UHFFFAOYSA-N,11,4.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,2,2
7040,"2,6-Diisocyanatotoluene",174.16,C9H6N2O2,"InChI=1S/C9H6N2O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13/h2-4H,1H3",CC1=C(C=CC=C1N=C=O)N=C=O,RUELTTOHQODFPA-UHFFFAOYSA-N,15,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
7042,Phthalonitrile,128.13,C8H4N2,InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,C1=CC=C(C(=C1)C#N)C#N,XQZYPMVTSDWCCE-UHFFFAOYSA-N,11,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
7044,Decahydronaphthalene,138.25,C10H18,"InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2",C1CCC2CCCCC2C1,NNBZCPXTIHJBJL-UHFFFAOYSA-N,13,4.6,1,NA,NA,NA,NA,2,NA,NA,71,NA,NA,NA,NA,142,NA,NA,2,3
7045,Quinoxaline,130.15,C8H6N2,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,C1=CC=C2C(=C1)N=CC=N2,XSCHRSMBECNVNS-UHFFFAOYSA-N,12,1.3,13,2,NA,5,NA,9,NA,NA,800,123,NA,308,NA,554,NA,NA,4,29
7046,"1,2,3,4-Tetrahydroisoquinoline",133.19,C9H11N,"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2",C1CNCC2=CC=CC=C21,UWYZHKAOTLEWKK-UHFFFAOYSA-N,12,1.6,12,2,1,81,1,17,59,NA,736,123,61,4971,61,1043,3621,NA,7,173
7047,Quinoline,129.16,C9H7N,InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H,C1=CC=C2C(=C1)C=CC=N2,SMWDFEZZVXVKRB-UHFFFAOYSA-N,15,2,48,3,3,14,NA,32,1,NA,2523,158,158,736,NA,1682,53,NA,6,101
7050,7-Diethylamino-4-methylcoumarin,231.29,C14H17NO2,"InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3",CCN(CC)C1=CC2=C(C=C1)C(=CC(=O)O2)C,AFYCEAFSNDLKSX-UHFFFAOYSA-N,12,3.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
7054,Isatin,147.13,C8H5NO2,"InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)",C1=CC=C2C(=C1)C(=O)C(=O)N2,JXDYKVIHCLTXOP-UHFFFAOYSA-N,13,0.8,13,2,1,19,NA,15,8,NA,790,121,61,1154,NA,911,486,NA,6,58
7057,2-Naphthylamine,143.18,C10H9N,"InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2",C1=CC=C2C=C(C=CC2=C1)N,JBIJLHTVPXGSAM-UHFFFAOYSA-N,14,2.3,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
7060,2-Methylquinoline,143.18,C10H9N,"InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3",CC1=NC2=CC=CC=C2C=C1,SMUQFGGVLNAIOZ-UHFFFAOYSA-N,13,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
7071,"3,3'-Diaminobenzidine",214.27,C12H14N4,"InChI=1S/C12H14N4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2",C1=CC(=C(C=C1C2=CC(=C(C=C2)N)N)N)N,HSTOKWSFWGCZMH-UHFFFAOYSA-N,12,0.9,8,NA,NA,NA,NA,4,NA,NA,503,NA,NA,NA,NA,251,NA,NA,2,12
7084,Tolonium,270.4,C15H16N3S,"InChI=1S/C15H15N3S/c1-9-6-13-15(8-11(9)16)19-14-7-10(18(2)3)4-5-12(14)17-13/h4-8,16H,1-3H3/p+1",CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2,KZEUBCUXBNEMSQ-UHFFFAOYSA-O,5,1.8,22,NA,NA,11,NA,38,3,NA,1061,NA,NA,530,NA,1832,145,NA,4,74
7086,Pyronin Y cation,267.34,C17H19N2O,"InChI=1S/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3/q+1",CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2,MTENKDNBVMPHAS-UHFFFAOYSA-N,5,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
7088,2-Chlorophenothiazine,233.72,C12H8ClNS,"InChI=1S/C12H8ClNS/c13-8-5-6-12-10(7-8)14-9-3-1-2-4-11(9)15-12/h1-7,14H",C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)Cl,KFZGLJSYQXZIGP-UHFFFAOYSA-N,11,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
7090,Phenidone,162.19,C9H10N2O,"InChI=1S/C9H10N2O/c12-9-6-7-11(10-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)",C1CN(NC1=O)C2=CC=CC=C2,CMCWWLVWPDLCRM-UHFFFAOYSA-N,13,0.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,67,NA,134,NA,NA,2,3
7095,Biphenyl,154.21,C12H10,InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)C2=CC=CC=C2,ZUOUZKKEUPVFJK-UHFFFAOYSA-N,16,4,20,2,NA,4,NA,13,NA,NA,1132,113,NA,226,NA,736,NA,NA,4,39
7096,1-Phenylpiperazine,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2",C1CN(CCN1)C2=CC=CC=C2,YZTJYBJCZXZGCT-UHFFFAOYSA-N,13,1.1,5,1,NA,2,NA,3,1,NA,342,68,NA,137,NA,205,68,NA,5,12
7099,Proflavine,209.25,C13H11N3,"InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2",C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N,WDVSHHCDHLJJJR-UHFFFAOYSA-N,14,1.8,4,NA,NA,NA,NA,2,NA,NA,265,NA,NA,NA,NA,133,NA,NA,2,6
7102,4-Aminobiphenyl,169.22,C12H11N,"InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2",C1=CC=C(C=C1)C2=CC=C(C=C2)N,DMVOXQPQNTYEKQ-UHFFFAOYSA-N,14,2.9,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,NA,2,2
7107,Xanthene,182.22,C13H10O,"InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2",C1C2=CC=CC=C2OC3=CC=CC=C31,GJCOSYZMQJWQCA-UHFFFAOYSA-N,11,3.5,9,1,NA,3,NA,2,NA,NA,622,69,NA,207,NA,138,NA,NA,4,15
7108,Phenothiazine,199.27,C12H9NS,"InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H",C1=CC=C2C(=C1)NC3=CC=CC=C3S2,WJFKNYWRSNBZNX-UHFFFAOYSA-N,17,4.2,33,12,6,20,5,30,32,NA,1704,620,310,1033,258,1549,1653,NA,7,138
7115,p-Terphenyl,230.3,C18H14,InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H,C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3,XJKSTNDFUHDPQJ-UHFFFAOYSA-N,14,5.6,1,NA,NA,1,NA,2,NA,NA,73,NA,NA,73,NA,145,NA,NA,3,4
7119,2-Methoxynaphthalene,158.2,C11H10O,"InChI=1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3",COC1=CC2=CC=CC=C2C=C1,LUZDYPLAQQGJEA-UHFFFAOYSA-N,13,3.5,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
7120,"N,N-Diethyl-P-phenylenediamine",164.25,C10H16N2,"InChI=1S/C10H16N2/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3",CCN(CC)C1=CC=C(C=C1)N,QNGVNLMMEQUVQK-UHFFFAOYSA-N,13,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
7121,"3,4-Dimethoxybenzoic acid",182.17,C9H10O4,"InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)",COC1=C(C=C(C=C1)C(=O)O)OC,DAUAQNGYDSHRET-UHFFFAOYSA-N,12,1.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
7123,2-Naphthoic acid,172.18,C11H8O2,"InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)",C1=CC=C2C=C(C=CC2=C1)C(=O)O,UOBYKYZJUGYBDK-UHFFFAOYSA-N,10,3.3,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
7124,Quinoline-2-carboxylic acid,173.17,C10H7NO2,"InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)",C1=CC=C2C(=C1)C=CC(=N2)C(=O)O,LOAUVZALPPNFOQ-UHFFFAOYSA-N,10,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
7127,Methyleugenol,178.23,C11H14O2,"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3",COC1=C(C=C(C=C1)CC=C)OC,ZYEMGPIYFIJGTP-UHFFFAOYSA-N,16,2.5,2,2,NA,NA,NA,1,NA,NA,131,131,NA,NA,NA,66,NA,NA,3,5
7128,Methyl isoeugenol,178.23,C11H14O2,"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3",CC=CC1=CC(=C(C=C1)OC)OC,NNWHUJCUHAELCL-UHFFFAOYSA-N,10,2.5,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
7139,Homoveratric acid,196.2,C10H12O4,"InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)",COC1=C(C=C(C=C1)CC(=O)O)OC,WUAXWQRULBZETB-UHFFFAOYSA-N,10,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
7142,"N,N'-Di-2-naphthyl-p-phenylenediamine",360.4,C26H20N2,"InChI=1S/C26H20N2/c1-3-7-21-17-25(11-9-19(21)5-1)27-23-13-15-24(16-14-23)28-26-12-10-20-6-2-4-8-22(20)18-26/h1-18,27-28H",C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4,VETPHHXZEJAYOB-UHFFFAOYSA-N,11,7.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
7151,Methyl nicotinate,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3",COC(=O)C1=CN=CC=C1,YNBADRVTZLEFNH-UHFFFAOYSA-N,13,0.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,1,1
7157,Allidochlor,173.64,C8H12ClNO,"InChI=1S/C8H12ClNO/c1-3-5-10(6-4-2)8(11)7-9/h3-4H,1-2,5-7H2",C=CCN(CC=C)C(=O)CCl,MDBGGTQNNUOQRC-UHFFFAOYSA-N,12,1.6,4,1,NA,NA,NA,2,NA,1,263,66,NA,NA,NA,132,NA,66,4,8
7158,Fenoprop,269.5,C9H7Cl3O3,"InChI=1S/C9H7Cl3O3/c1-4(9(13)14)15-8-3-6(11)5(10)2-7(8)12/h2-4H,1H3,(H,13,14)",CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,ZLSWBLPERHFHIS-UHFFFAOYSA-N,14,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
7172,Synephrine,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3",CNCC(C1=CC=C(C=C1)O)O,YRCWQPVGYLYSOX-UHFFFAOYSA-N,14,-0.6,NA,NA,NA,2,NA,NA,NA,1,NA,NA,NA,134,NA,NA,NA,67,2,3
7175,Propylparaben,180.2,C10H12O3,"InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3",CCCOC(=O)C1=CC=C(C=C1)O,QELSKZZBTMNZEB-UHFFFAOYSA-N,17,3,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,131,NA,NA,2,3
7184,Butylparaben,194.23,C11H14O3,"InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3",CCCCOC(=O)C1=CC=C(C=C1)O,QFOHBWFCKVYLES-UHFFFAOYSA-N,16,3.6,11,1,NA,4,NA,3,NA,NA,560,51,NA,204,NA,153,NA,NA,4,19
7187,Benzoyl peroxide,242.23,C14H10O4,InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,OMPJBNCRMGITSC-UHFFFAOYSA-N,16,3.5,44,2,2,12,NA,71,5,NA,2207,100,100,602,NA,3562,251,NA,6,136
7215,Sulfiram,264.5,C10H20N2S3,"InChI=1S/C10H20N2S3/c1-5-11(6-2)9(13)15-10(14)12(7-3)8-4/h5-8H2,1-4H3",CCN(CC)C(=S)SC(=S)N(CC)CC,CTPKSRZFJSJGML-UHFFFAOYSA-N,10,3.1,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
7219,Indene,116.16,C9H8,"InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2",C1C=CC2=CC=CC=C21,YBYIRNPNPLQARY-UHFFFAOYSA-N,14,2.9,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
7220,1H-Benzotriazole,119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",C1=CC2=NNN=C2C=C1,QRUDEWIWKLJBPS-UHFFFAOYSA-N,15,1,3,NA,NA,1,NA,2,NA,NA,202,NA,NA,67,NA,135,NA,NA,3,6
7221,Benzothiophene,134.2,C8H6S,InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,C1=CC=C2C(=C1)C=CS2,FCEHBMOGCRZNNI-UHFFFAOYSA-N,11,3.1,3,1,NA,NA,NA,1,NA,NA,195,65,NA,NA,NA,65,NA,NA,3,5
7222,Benzothiazole,135.19,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,C1=CC=C2C(=C1)N=CS2,IOJUPLGTWVMSFF-UHFFFAOYSA-N,16,2,78,6,5,18,NA,35,2,NA,4558,351,292,1052,NA,2045,117,NA,6,144
7237,o-Xylene,106.16,C8H10,"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3",CC1=CC=CC=C1C,CTQNGGLPUBDAKN-UHFFFAOYSA-N,15,3.1,2,3,NA,1,NA,2,NA,NA,106,159,NA,53,NA,106,NA,NA,4,8
7242,o-Toluidine,107.15,C7H9N,"InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3",CC1=CC=CC=C1N,RNVCVTLRINQCPJ-UHFFFAOYSA-N,14,1.3,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
7243,o-Phenylenediamine,108.14,C6H8N2,"InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2",C1=CC=C(C(=C1)N)N,GEYOCULIXLDCMW-UHFFFAOYSA-N,14,0.1,6,1,NA,1,NA,7,NA,NA,371,62,NA,62,NA,433,NA,NA,4,15
7244,2-Bromophenol,173.01,C6H5BrO,"InChI=1S/C6H5BrO/c7-5-3-1-2-4-6(5)8/h1-4,8H",C1=CC=C(C(=C1)O)Br,VADKRMSMGWJZCF-UHFFFAOYSA-N,11,2.4,1,NA,NA,2,NA,1,NA,NA,72,NA,NA,144,NA,72,NA,NA,3,4
7247,"1,2,4-Trimethylbenzene",120.19,C9H12,"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3",CC1=CC(=C(C=C1)C)C,GWHJZXXIDMPWGX-UHFFFAOYSA-N,13,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
7260,5-Chloro-2-methylaniline,141.6,C7H8ClN,"InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3",CC1=C(C=C(C=C1)Cl)N,WRZOMWDJOLIVQP-UHFFFAOYSA-N,12,1.4,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
7272,"3,6-Dimethyl-1,4-dioxane-2,5-dione",144.12,C6H8O4,"InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3",CC1C(=O)OC(C(=O)O1)C,JJTUDXZGHPGLLC-UHFFFAOYSA-N,10,0.6,4,1,NA,2,NA,9,2,NA,217,54,NA,108,NA,487,108,NA,5,18
7276,Styrene oxide,120.15,C8H8O,"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2",C1C(O1)C2=CC=CC=C2,AWMVMTVKBNGEAK-UHFFFAOYSA-N,15,1.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,195,NA,NA,1,3
7280,"1,2-Dibromo-3-chloropropane",236.33,C3H5Br2Cl,"InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2",C(C(CBr)Br)Cl,WBEJYOJJBDISQU-UHFFFAOYSA-N,15,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
7288,3-Pentanone,86.13,C5H10O,"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3",CCC(=O)CC,FDPIMTJIUBPUKL-UHFFFAOYSA-N,15,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
7290,"3-Chloro-1,2-propanediol",110.54,C3H7ClO2,"InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2",C(C(CCl)O)O,SSZWWUDQMAHNAQ-UHFFFAOYSA-N,15,-0.5,NA,NA,1,NA,NA,4,NA,NA,NA,NA,66,NA,NA,264,NA,NA,2,5
7293,"1,3-Dimethylurea",88.11,C3H8N2O,"InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",CNC(=O)NC,MGJKQDOBUOMPEZ-UHFFFAOYSA-N,13,-0.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
7294,Methyl acrylate,86.09,C4H6O2,"InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3",COC(=O)C=C,BAPJBEWLBFYGME-UHFFFAOYSA-N,15,0.8,1,NA,NA,1,NA,1,NA,NA,70,NA,NA,70,NA,70,NA,NA,3,3
7302,gamma-Butyrolactone,86.09,C4H6O2,InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2,C1CC(=O)OC1,YEJRWHAVMIAJKC-UHFFFAOYSA-N,15,-0.6,4,NA,NA,4,NA,2,2,NA,242,NA,NA,242,NA,121,121,NA,4,12
7304,1-Methylpyrrole,81.12,C5H7N,"InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3",CN1C=CC=C1,OXHNLMTVIGZXSG-UHFFFAOYSA-N,10,1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
7305,Soman,182.17,C7H16FO2P,"InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3",CC(C(C)(C)C)OP(=O)(C)F,GRXKLBBBQUKJJZ-UHFFFAOYSA-N,15,2.1,24,1,NA,4,NA,31,1,NA,1324,55,NA,221,NA,1710,55,NA,5,61
7311,"2,4-Di-tert-butylphenol",206.32,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3",CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C,ICKWICRCANNIBI-UHFFFAOYSA-N,14,4.9,2,NA,NA,NA,NA,1,NA,NA,148,NA,NA,NA,NA,74,NA,NA,2,3
7322,2-Hydroxy-5-sulfobenzoic acid,218.19,C7H6O6S,"InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)",C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O,YCPXWRQRBFJBPZ-UHFFFAOYSA-N,11,1.3,1,NA,2,1,NA,1,NA,NA,68,NA,135,68,NA,68,NA,NA,4,5
7327,Genite,303.2,C12H8Cl2O3S,"InChI=1S/C12H8Cl2O3S/c13-9-6-7-12(11(14)8-9)17-18(15,16)10-4-2-1-3-5-10/h1-8H",C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl,OZFAFGSSMRRTDW-UHFFFAOYSA-N,14,4.3,2,1,NA,2,NA,NA,NA,NA,143,71,NA,143,NA,NA,NA,NA,3,5
7333,"1,3-Di-o-tolylguanidine",239.32,C15H17N3,"InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)",CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N,OPNUROKCUBTKLF-UHFFFAOYSA-N,15,3.1,3,NA,NA,1,NA,9,NA,NA,204,NA,NA,68,NA,613,NA,NA,3,13
7339,alpha-Phosphoribosylpyrophosphoric Acid,390.07,C5H13O14P3,"InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1",C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O,PQGCEDQWHSBAJP-TXICZTDVSA-N,9,-5.8,NA,2,1,1,NA,4,NA,NA,NA,117,59,59,NA,235,NA,NA,4,8
7343,Ethyl methacrylate,114.14,C6H10O2,"InChI=1S/C6H10O2/c1-4-8-6(7)5(2)3/h2,4H2,1,3H3",CCOC(=O)C(=C)C,SUPCQIBBMFXVTL-UHFFFAOYSA-N,13,1.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,1,1
7348,N-Lauroylsarcosine,271.4,C15H29NO3,"InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19)",CCCCCCCCCCCC(=O)N(C)CC(=O)O,BACYUWVYYTXETD-UHFFFAOYSA-N,12,4.5,129,39,1,20,2,98,30,7,7836,2369,61,1215,121,5953,1822,429,8,326
7355,Ethylene glycol dimethacrylate,198.22,C10H14O4,"InChI=1S/C10H14O4/c1-7(2)9(11)13-5-6-14-10(12)8(3)4/h1,3,5-6H2,2,4H3",CC(=C)C(=O)OCCOC(=O)C(=C)C,STVZJERGLQHEKB-UHFFFAOYSA-N,16,1.9,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
7362,Furfural,96.08,C5H4O2,InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H,C1=COC(=C1)C=O,HYBBIBNJHNGZAN-UHFFFAOYSA-N,18,0.4,1,NA,NA,NA,NA,2,NA,NA,64,NA,NA,NA,NA,128,NA,NA,2,3
7367,Benzotrichloride,195.5,C7H5Cl3,"InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H",C1=CC=C(C=C1)C(Cl)(Cl)Cl,XEMRAKSQROQPBR-UHFFFAOYSA-N,14,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
7369,Benzenesulfonyl chloride,176.62,C6H5ClO2S,"InChI=1S/C6H5ClO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H",C1=CC=C(C=C1)S(=O)(=O)Cl,CSKNSYBAZOQPLR-UHFFFAOYSA-N,12,1.3,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
7370,Benzenesulfonamide,157.19,C6H7NO2S,"InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)",C1=CC=C(C=C1)S(=O)(=O)N,KHBQMWCZKVMBLN-UHFFFAOYSA-N,14,0.3,4,NA,NA,1,NA,1,NA,NA,259,NA,NA,65,NA,65,NA,NA,3,6
7371,Benzenesulfonic acid,158.18,C6H6O3S,"InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)",C1=CC=C(C=C1)S(=O)(=O)O,SRSXLGNVWSONIS-UHFFFAOYSA-N,13,0,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
7381,4-Tert-Butylcatechol,166.22,C10H14O2,"InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3",CC(C)(C)C1=CC(=C(C=C1)O)O,XESZUVZBAMCAEJ-UHFFFAOYSA-N,14,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,1,2
7389,Arsanilic acid,217.05,C6H8AsNO3,"InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",C1=CC(=CC=C1N)[As](=O)(O)O,XKNKHVGWJDPIRJ-UHFFFAOYSA-N,18,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
7393,4-Tert-butylphenol,150.22,C10H14O,"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3",CC(C)(C)C1=CC=C(C=C1)O,QHPQWRBYOIRBIT-UHFFFAOYSA-N,15,3.3,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
7397,p-Toluenesulfonyl chloride,190.65,C7H7ClO2S,"InChI=1S/C7H7ClO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3",CC1=CC=C(C=C1)S(=O)(=O)Cl,YYROPELSRYBVMQ-UHFFFAOYSA-N,9,3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
7398,4-Chlorobenzenesulfonyl chloride,211.06,C6H4Cl2O2S,"InChI=1S/C6H4Cl2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H",C1=CC(=CC=C1S(=O)(=O)Cl)Cl,ZLYBFBAHAQEEQQ-UHFFFAOYSA-N,9,1.8,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
7405,L-Pyroglutamic acid,129.11,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1",C1CC(=O)N[C@@H]1C(=O)O,ODHCTXKNWHHXJC-VKHMYHEASA-N,14,-0.8,144,22,6,6,NA,41,2,3,9085,1258,343,343,NA,2344,114,172,7,224
7406,Cumene,120.19,C9H12,"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3",CC(C)C1=CC=CC=C1,RWGFKTVRMDUZSP-UHFFFAOYSA-N,13,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
7407,alpha-Methylstyrene,118.18,C9H10,"InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3",CC(=C)C1=CC=CC=C1,XYLMUPLGERFSHI-UHFFFAOYSA-N,15,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
7410,Acetophenone,120.15,C8H8O,"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)C1=CC=CC=C1,KWOLFJPFCHCOCG-UHFFFAOYSA-N,15,1.6,5,NA,NA,NA,NA,2,NA,NA,330,NA,NA,NA,NA,132,NA,NA,2,7
7412,Benzoyl chloride,140.56,C7H5ClO,InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)C(=O)Cl,PASDCCFISLVPSO-UHFFFAOYSA-N,13,2.9,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,151,NA,NA,2,3
7413,Cyclohexanecarboxylic acid,128.169,C7H12O2,"InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)",C1CCC(CC1)C(=O)O,NZNMSOFKMUBTKW-UHFFFAOYSA-N,12,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
7416,Nitrobenzene,123.11,C6H5NO2,InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)[N+](=O)[O-],LQNUZADURLCDLV-UHFFFAOYSA-N,16,1.9,1,1,NA,NA,NA,2,NA,NA,61,61,NA,NA,NA,121,NA,NA,3,4
7419,3-Aminobenzoic acid,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)",C1=CC(=CC(=C1)N)C(=O)O,XFDUHJPVQKIXHO-UHFFFAOYSA-N,12,0.1,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
7420,3-Hydroxybenzoic acid,138.12,C7H6O3,"InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)",C1=CC(=CC(=C1)O)C(=O)O,IJFXRHURBJZNAO-UHFFFAOYSA-N,14,1.5,1,NA,NA,2,NA,4,NA,1,77,NA,NA,155,NA,310,NA,77,4,8
7424,"3,5-Dihydroxybenzoic acid",154.12,C7H6O4,"InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)",C1=C(C=C(C=C1O)O)C(=O)O,UYEMGAFJOZZIFP-UHFFFAOYSA-N,12,0.9,3,NA,NA,NA,NA,1,NA,NA,233,NA,NA,NA,NA,78,NA,NA,2,4
7427,Trehalose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O,HDTRYLNUVZCQOY-LIZSDCNHSA-N,12,-4.2,44,3,29,40,NA,101,4,1,2213,151,1459,2012,NA,5081,201,50,7,222
7428,Methyl gallate,184.15,C8H8O5,"InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3",COC(=O)C1=CC(=C(C(=C1)O)O)O,FBSFWRHWHYMIOG-UHFFFAOYSA-N,11,0.9,1,NA,NA,NA,NA,2,NA,NA,67,NA,NA,NA,NA,133,NA,NA,2,3
7438,Carveol,152.23,C10H16O,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3",CC1=CCC(CC1O)C(=C)C,BAVONGHXFVOKBV-UHFFFAOYSA-N,14,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
7439,Carvone,150.22,C10H14O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3",CC1=CCC(CC1=O)C(=C)C,ULDHMXUKGWMISQ-UHFFFAOYSA-N,14,2.4,2,NA,NA,1,NA,NA,NA,NA,134,NA,NA,67,NA,NA,NA,NA,2,3
7452,"1,3-Dinitrobenzene",168.11,C6H4N2O4,InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-],WDCYWAQPCXBPJA-UHFFFAOYSA-N,14,1.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,202,NA,NA,1,3
7456,Methylparaben,152.15,C8H8O3,"InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3",COC(=O)C1=CC=C(C=C1)O,LXCFILQKKLGQFO-UHFFFAOYSA-N,16,2,2,NA,NA,2,NA,1,NA,NA,125,NA,NA,125,NA,63,NA,NA,3,5
7458,Iofendylate,416.3,C19H29IO2,"InChI=1S/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3",CCOC(=O)CCCCCCCCC(C)C1=CC=C(C=C1)I,LAYLQVBQIBQVLL-UHFFFAOYSA-N,11,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
7460,alpha-Phellandrene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3",CC1=CCC(C=C1)C(C)C,OGLDWXZKYODSOB-UHFFFAOYSA-N,14,3.2,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
7461,gamma-Terpinene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3",CC1=CCC(=CC1)C(C)C,YKFLAYDHMOASIY-UHFFFAOYSA-N,12,2.8,8,1,1,1,NA,1,NA,NA,523,65,65,65,NA,65,NA,NA,5,12
7462,alpha-Terpinene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3",CC1=CC=C(CC1)C(C)C,YHQGMYUVUMAZJR-UHFFFAOYSA-N,12,2.8,1,1,NA,NA,NA,NA,NA,NA,73,73,NA,NA,NA,NA,NA,NA,2,2
7463,p-Cymene,134.22,C10H14,"InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3",CC1=CC=C(C=C1)C(C)C,HFPZCAJZSCWRBC-UHFFFAOYSA-N,14,4.1,5,NA,1,1,NA,4,NA,NA,296,NA,59,59,NA,237,NA,NA,4,11
7469,4-Hydroxyacetophenone,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3",CC(=O)C1=CC=C(C=C1)O,TXFPEBPIARQUIG-UHFFFAOYSA-N,14,1.4,1,1,NA,1,NA,NA,NA,NA,74,74,NA,74,NA,NA,NA,NA,3,3
7472,"N,N-Dimethyl-p-phenylenediamine",136.19,C8H12N2,"InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3",CN(C)C1=CC=C(C=C1)N,BZORFPDSXLZWJF-UHFFFAOYSA-N,12,1.8,4,1,NA,NA,NA,2,NA,NA,302,76,NA,NA,NA,151,NA,NA,3,7
7475,4-Nitroaniline,138.12,C6H6N2O2,"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2",C1=CC(=CC=C1N)[N+](=O)[O-],TYMLOMAKGOJONV-UHFFFAOYSA-N,15,1.4,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
7485,4-Nitroanisole,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3",COC1=CC=C(C=C1)[N+](=O)[O-],BNUHAJGCKIQFGE-UHFFFAOYSA-N,12,2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,1,1
7489,Terephthalic acid,166.13,C8H6O4,"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",C1=CC(=CC=C1C(=O)O)C(=O)O,KKEYFWRCBNTPAC-UHFFFAOYSA-N,16,2,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
7490,"N,N,N',N'-Tetramethyl-P-phenylenediamine",164.25,C10H16N2,"InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3",CN(C)C1=CC=C(C=C1)N(C)C,CJAOGUFAAWZWNI-UHFFFAOYSA-N,10,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,71,NA,71,NA,NA,2,2
7497,2-Diethylaminoethanol,117.19,C6H15NO,"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3",CCN(CC)CCO,BFSVOASYOCHEOV-UHFFFAOYSA-N,14,0.3,7,1,NA,3,NA,3,1,NA,385,55,NA,165,NA,165,55,NA,5,15
7499,4-Vinylcyclohexene,108.18,C8H12,"InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2",C=CC1CCC=CC1,BBDKZWKEPDTENS-UHFFFAOYSA-N,14,2.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
7501,Styrene,104.15,C8H8,"InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2",C=CC1=CC=CC=C1,PPBRXRYQALVLMV-UHFFFAOYSA-N,16,2.9,19,5,NA,6,NA,34,2,1,831,219,NA,262,NA,1487,87,44,6,67
7504,Benzylamine,107.15,C7H9N,"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2",C1=CC=C(C=C1)CN,WGQKYBSKWIADBV-UHFFFAOYSA-N,15,1.1,7,1,1,15,1,11,3,NA,444,63,63,951,63,697,190,NA,7,39
7505,Benzonitrile,103.12,C7H5N,InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H,C1=CC=C(C=C1)C#N,JFDZBHWFFUWGJE-UHFFFAOYSA-N,13,1.6,NA,1,NA,4,NA,3,NA,NA,NA,74,NA,295,NA,222,NA,NA,3,8
7516,Phenylhydrazine,108.14,C6H8N2,"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2",C1=CC=C(C=C1)NN,HKOOXMFOFWEVGF-UHFFFAOYSA-N,15,1.2,4,1,NA,1,NA,2,NA,NA,228,57,NA,74,NA,148,NA,NA,4,8
7519,Anisole,108.14,C7H8O,"InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3",COC1=CC=CC=C1,RDOXTESZEPMUJZ-UHFFFAOYSA-N,13,2.1,2,NA,NA,1,NA,2,NA,NA,147,NA,NA,74,NA,147,NA,NA,3,5
7522,2-Cyanopyridine,104.11,C6H4N2,InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H,C1=CC=NC(=C1)C#N,FFNVQNRYTPFDDP-UHFFFAOYSA-N,11,0.4,2,NA,NA,NA,NA,1,NA,NA,159,NA,NA,NA,NA,80,NA,NA,2,3
7525,N-Ethylmorpholine,115.17,C6H13NO,"InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3",CCN1CCOCC1,HVCNXQOWACZAFN-UHFFFAOYSA-N,13,0,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
7526,N-Nitrosopiperidine,114.15,C5H10N2O,InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2,C1CCN(CC1)N=O,UWSDONTXWQOZFN-UHFFFAOYSA-N,14,0.4,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
7527,Quinuclidine,111.18,C7H13N,"InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2",C1CN2CCC1CC2,SBYHFKPVCBCYGV-UHFFFAOYSA-N,10,1.4,8,NA,NA,NA,NA,2,NA,NA,581,NA,NA,NA,NA,145,NA,NA,2,10
7540,Triphenyl phosphite,310.3,C18H15O3P,InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H,C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3,HVLLSGMXQDNUAL-UHFFFAOYSA-N,13,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
7580,Diphenylmethane,168.23,C13H12,"InChI=1S/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H2",C1=CC=C(C=C1)CC2=CC=CC=C2,CZZYITDELCSZES-UHFFFAOYSA-N,12,4.1,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
7581,2-Benzylpyridine,169.22,C12H11N,"InChI=1S/C12H11N/c1-2-6-11(7-3-1)10-12-8-4-5-9-13-12/h1-9H,10H2",C1=CC=C(C=C1)CC2=CC=CC=N2,PCFUWBOSXMKGIP-UHFFFAOYSA-N,9,2.8,2,1,NA,NA,NA,NA,NA,NA,177,89,NA,NA,NA,NA,NA,NA,2,3
7583,Diphenyl ether,170.21,C12H10O,InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)OC2=CC=CC=C2,USIUVYZYUHIAEV-UHFFFAOYSA-N,15,4.2,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,135,NA,NA,2,3
7592,Acetoacetanilide,177.2,C10H11NO2,"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)",CC(=O)CC(=O)NC1=CC=CC=C1,DYRDKSSFIWVSNM-UHFFFAOYSA-N,11,1.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
7595,"1,3-Diphenylurea",212.25,C13H12N2O,"InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)",C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2,GWEHVDNNLFDJLR-UHFFFAOYSA-N,14,3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
7612,Cyclopentadiene,66.1,C5H6,"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2",C1C=CC=C1,ZSWFCLXCOIISFI-UHFFFAOYSA-N,12,1.8,1,NA,NA,1,NA,1,1,NA,67,NA,NA,72,NA,91,91,NA,4,4
7615,"N,N,N',N'-Tetrakis(2-hydroxypropyl)ethylenediamine",292.41,C14H32N2O4,"InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3",CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O,NSOXQYCFHDMMGV-UHFFFAOYSA-N,12,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
7616,Tripropylamine,143.27,C9H21N,"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3",CCCN(CCC)CCC,YFTHZRPMJXBUME-UHFFFAOYSA-N,12,2.8,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
7618,Triethanolamine,149.19,C6H15NO3,"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2",C(CO)N(CCO)CCO,GSEJCLTVZPLZKY-UHFFFAOYSA-N,16,-1,2,NA,NA,NA,NA,NA,NA,NA,128,NA,NA,NA,NA,NA,NA,NA,1,2
7622,Tributylamine,185.35,C12H27N,"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3",CCCCN(CCCC)CCCC,IMFACGCPASFAPR-UHFFFAOYSA-N,12,4,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
7625,3-Phenylpropanamide,149.19,C9H11NO,"InChI=1S/C9H11NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)",C1=CC=C(C=C1)CCC(=O)N,VYIBCOSBNVFEIW-UHFFFAOYSA-N,9,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
7638,Monobenzone,200.23,C13H12O2,"InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2",C1=CC=C(C=C1)COC2=CC=C(C=C2)O,VYQNWZOUAUKGHI-UHFFFAOYSA-N,15,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
7641,Bis(2-ethylhexyl) adipate,370.6,C22H42O4,"InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3",CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,SAOKZLXYCUGLFA-UHFFFAOYSA-N,15,6.8,1,1,NA,NA,NA,NA,NA,NA,73,73,NA,NA,NA,NA,NA,NA,2,2
7647,"1,2-Diphenylethane",182.26,C14H14,"InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2",C1=CC=C(C=C1)CCC2=CC=CC=C2,QWUWMCYKGHVNAV-UHFFFAOYSA-N,12,4.8,3,2,NA,6,NA,8,NA,NA,206,137,NA,412,NA,549,NA,NA,4,19
7656,Dibenzylamine,197.27,C14H15N,"InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2",C1=CC=C(C=C1)CNCC2=CC=CC=C2,BWLUMTFWVZZZND-UHFFFAOYSA-N,10,2.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
7657,Dibenzyl ether,198.26,C14H14O,"InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2",C1=CC=C(C=C1)COCC2=CC=CC=C2,MHDVGSVTJDSBDK-UHFFFAOYSA-N,12,3.3,2,NA,1,1,NA,2,NA,NA,147,NA,74,74,NA,147,NA,NA,4,6
7668,Propylbenzene,120.19,C9H12,"InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCC1=CC=CC=C1,ODLMAHJVESYWTB-UHFFFAOYSA-N,14,3.7,1,NA,NA,1,NA,3,NA,1,72,NA,NA,72,NA,217,NA,72,4,6
7669,N-Methylbenzylamine,121.18,C8H11N,"InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3",CNCC1=CC=CC=C1,RIWRFSMVIUAEBX-UHFFFAOYSA-N,10,1.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
7673,Phenyl isothiocyanate,135.19,C7H5NS,InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H,C1=CC=C(C=C1)N=C=S,QKFJKGMPGYROCL-UHFFFAOYSA-N,10,3.3,1,NA,NA,1,NA,2,1,NA,68,NA,NA,68,NA,135,68,NA,4,5
7677,N-(2-Hydroxyethyl)piperazine,130.19,C6H14N2O,"InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2",C1CN(CCN1)CCO,WFCSWCVEJLETKA-UHFFFAOYSA-N,12,-1.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
7678,Phenylacetone,134.17,C9H10O,"InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",CC(=O)CC1=CC=CC=C1,QCCDLTOVEPVEJK-UHFFFAOYSA-N,12,1.4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
7697,Chlorphenesin,202.63,C9H11ClO3,"InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2",C1=CC(=CC=C1OCC(CO)O)Cl,MXOAEAUPQDYUQM-UHFFFAOYSA-N,12,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
7700,Nonoxinol,264.4,C17H28O2,"InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-16-10-12-17(13-11-16)19-15-14-18/h10-13,18H,2-9,14-15H2,1H3",CCCCCCCCCC1=CC=C(C=C1)OCCO,KUXGUCNZFCVULO-UHFFFAOYSA-N,12,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
7710,gamma-Nonalactone,156.22,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3",CCCCCC1CCC(=O)O1,OALYTRUKMRCXNH-UHFFFAOYSA-N,13,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
7720,2-Ethylhexanol,130.229,C8H18O,"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3",CCCCC(CC)CO,YIWUKEYIRIRTPP-UHFFFAOYSA-N,16,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
7726,4-Chlorobenzaldehyde,140.56,C7H5ClO,InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H,C1=CC(=CC=C1C=O)Cl,AVPYQKSLYISFPO-UHFFFAOYSA-N,13,2.1,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
7730,4-Bromoanisole,187.03,C7H7BrO,"InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3",COC1=CC=C(C=C1)Br,QJPJQTDYNZXKQF-UHFFFAOYSA-N,9,2.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
7732,p-Anisidine,123.15,C7H9NO,"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3",COC1=CC=C(C=C1)N,BHAAPTBBJKJZER-UHFFFAOYSA-N,14,0.9,2,NA,NA,NA,NA,2,NA,NA,147,NA,NA,NA,NA,147,NA,NA,2,4
7748,Ethyl bromoacetate,167,C4H7BrO2,"InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3",CCOC(=O)CBr,PQJJJMRNHATNKG-UHFFFAOYSA-N,11,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
7749,Ethyl propionate,102.13,C5H10O2,"InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3",CCC(=O)OCC,FKRCODPIKNYEAC-UHFFFAOYSA-N,13,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
7752,Ethyl methylcarbamate,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)",CCOC(=O)NC,SURZCVYFPAXNGN-UHFFFAOYSA-N,12,0.3,2,1,1,1,NA,1,1,1,173,87,87,87,NA,87,87,87,7,8
7755,3-Methylvaleric acid,116.16,C6H12O2,"InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",CCC(C)CC(=O)O,IGIDLTISMCAULB-UHFFFAOYSA-N,9,1.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
7757,Methyl acetoacetate,116.11,C5H8O3,"InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3",CC(=O)CC(=O)OC,WRQNANDWMGAFTP-UHFFFAOYSA-N,13,0,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
7758,Sec-butyl acetate,116.16,C6H12O2,"InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3",CCC(C)OC(=O)C,DCKVNWZUADLDEH-UHFFFAOYSA-N,11,1.7,1,NA,NA,2,NA,NA,NA,NA,72,NA,NA,143,NA,NA,NA,NA,2,3
7764,Ethyl cyanoacetate,113.11,C5H7NO2,"InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3",CCOC(=O)CC#N,ZIUSEGSNTOUIPT-UHFFFAOYSA-N,10,0.4,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
7765,Acetal,118.17,C6H14O2,"InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3",CCOC(C)OCC,DHKHKXVYLBGOIT-UHFFFAOYSA-N,13,0.8,3,NA,NA,1,NA,2,NA,NA,187,NA,NA,62,NA,125,NA,NA,3,6
7794,Citronellal,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3",CC(CCC=C(C)C)CC=O,NEHNMFOYXAPHSD-UHFFFAOYSA-N,16,3,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,NA,NA,2,2
7809,p-Xylene,106.16,C8H10,"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3",CC1=CC=C(C=C1)C,URLKBWYHVLBVBO-UHFFFAOYSA-N,14,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
7812,4-Chloroaniline,127.57,C6H6ClN,"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2",C1=CC(=CC=C1N)Cl,QSNSCYSYFYORTR-UHFFFAOYSA-N,14,1.9,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
7814,p-Phenylenediamine,108.14,C6H8N2,"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2",C1=CC(=CC=C1N)N,CBCKQZAAMUWICA-UHFFFAOYSA-N,16,-0.3,3,1,NA,1,NA,3,1,NA,168,56,NA,56,NA,168,56,NA,5,9
7820,Dimethyl succinate,146.14,C6H10O4,"InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3",COC(=O)CCC(=O)OC,MUXOBHXGJLMRAB-UHFFFAOYSA-N,15,0.4,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
7833,4-Vinylcyclohexene dioxide,140.18,C8H12O2,"InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2",C1CC2C(O2)CC1C3CO3,OECTYKWYRCHAKR-UHFFFAOYSA-N,14,0.8,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,137,NA,NA,2,3
7835,Epichlorohydrin,92.52,C3H5ClO,"InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2",C1C(O1)CCl,BRLQWZUYTZBJKN-UHFFFAOYSA-N,15,0.5,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
7837,Glycidyl methacrylate,142.15,C7H10O3,"InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3",CC(=C)C(=O)OCC1CO1,VOZRXNHHFUQHIL-UHFFFAOYSA-N,14,0.8,1,NA,NA,NA,NA,3,NA,NA,62,NA,NA,NA,NA,186,NA,NA,2,4
7838,Allyl glycidyl ether,114.14,C6H10O2,"InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2",C=CCOCC1CO1,LSWYGACWGAICNM-UHFFFAOYSA-N,13,0.4,3,NA,NA,NA,NA,NA,NA,NA,225,NA,NA,NA,NA,NA,NA,NA,1,3
7840,1-Bromopropane,122.99,C3H7Br,"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3",CCCBr,CYNYIHKIEHGYOZ-UHFFFAOYSA-N,14,2.1,NA,NA,NA,NA,NA,6,NA,NA,NA,NA,NA,NA,NA,367,NA,NA,1,6
7841,Allyl bromide,120.98,C3H5Br,"InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2",C=CCBr,BHELZAPQIKSEDF-UHFFFAOYSA-N,12,1.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
7842,Propargyl bromide,118.96,C3H3Br,"InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2",C#CCBr,YORCIIVHUBAYBQ-UHFFFAOYSA-N,9,1.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
7843,Butane,58.12,C4H10,"InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3",CCCC,IJDNQMDRQITEOD-UHFFFAOYSA-N,13,2.9,2,1,NA,NA,NA,3,1,NA,118,59,NA,NA,NA,177,59,NA,4,7
7844,1-Butene,56.11,C4H8,"InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3",CCC=C,VXNZUUAINFGPBY-UHFFFAOYSA-N,13,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
7845,"1,3-Butadiene",54.09,C4H6,"InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2",C=CC=C,KAKZBPTYRLMSJV-UHFFFAOYSA-N,14,2,2,1,NA,NA,NA,3,NA,NA,114,57,NA,NA,NA,171,NA,NA,3,6
7846,1-Butyne,54.09,C4H6,"InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3",CCC#C,KDKYADYSIPSCCQ-UHFFFAOYSA-N,7,1.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,1,2
7847,Acrolein,56.06,C3H4O,"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2",C=CC=O,HGINCPLSRVDWNT-UHFFFAOYSA-N,17,0,102,12,1,26,1,107,6,NA,5315,625,52,1355,84,5576,313,NA,7,255
7852,Propylamine,59.11,C3H9N,"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3",CCCN,WGYKZJWCGVVSQN-UHFFFAOYSA-N,14,0.5,2,NA,NA,NA,NA,2,NA,NA,136,NA,NA,NA,NA,136,NA,NA,2,4
7853,Allylamine,57.09,C3H7N,"InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2",C=CCN,VVJKKWFAADXIJK-UHFFFAOYSA-N,11,0.1,NA,1,NA,1,1,2,2,NA,NA,66,NA,66,61,122,122,NA,5,7
7854,Propionitrile,55.08,C3H5N,"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3",CCC#N,FVSKHRXBFJPNKK-UHFFFAOYSA-N,13,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
7855,Acrylonitrile,53.06,C3H3N,"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2",C=CC#N,NLHHRLWOUZZQLW-UHFFFAOYSA-N,15,0.2,3,1,NA,2,NA,3,2,NA,166,55,NA,110,NA,166,110,NA,5,11
7856,Chloroacetonitrile,75.5,C2H2ClN,InChI=1S/C2H2ClN/c3-1-2-4/h1H2,C(C#N)Cl,RENMDAKOXSCIGH-UHFFFAOYSA-N,14,0.5,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
7860,Glyoxal,58.04,C2H2O2,InChI=1S/C2H2O2/c3-1-2-4/h1-2H,C(=O)C=O,LEQAOMBKQFMDFZ-UHFFFAOYSA-N,16,-0.4,33,4,1,9,NA,37,5,NA,1917,232,58,523,NA,2150,291,NA,6,89
7861,Methyl vinyl ether,58.08,C3H6O,"InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3",COC=C,XJRBAMWJDBPFIM-UHFFFAOYSA-N,12,0.8,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
7865,Methyl formate,60.05,C2H4O2,"InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3",COC=O,TZIHFWKZFHZASV-UHFFFAOYSA-N,15,0,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
7868,"2,4,4-Trimethyl-1-pentene",112.21,C8H16,"InChI=1S/C8H16/c1-7(2)6-8(3,4)5/h1,6H2,2-5H3",CC(=C)CC(C)(C)C,FXNDIJDIPNCZQJ-UHFFFAOYSA-N,11,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
7871,Sarin,140.09,C4H10FO2P,"InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3",CC(C)OP(=O)(C)F,DYAHQFWOVKZOOW-UHFFFAOYSA-N,14,0.8,11,NA,NA,1,NA,14,NA,NA,632,NA,NA,57,NA,804,NA,NA,3,26
7888,Hydroxycitronellal,172.26,C10H20O2,"InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3",CC(CCCC(C)(C)O)CC=O,WPFVBOQKRVRMJB-UHFFFAOYSA-N,14,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
7895,2-Pentanone,86.13,C5H10O,"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3",CCCC(=O)C,XNLICIUVMPYHGG-UHFFFAOYSA-N,15,0.9,1,1,NA,1,NA,1,NA,NA,73,73,NA,73,NA,73,NA,NA,4,4
7896,"1,3-Butanediol",90.12,C4H10O2,"InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3",CC(CCO)O,PUPZLCDOIYMWBV-UHFFFAOYSA-N,16,-0.4,1,NA,NA,1,NA,1,NA,NA,69,NA,NA,69,NA,69,NA,NA,3,3
7898,2-Cyanoacetamide,84.08,C3H4N2O,"InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)",C(C#N)C(=O)N,DGJMPUGMZIKDRO-UHFFFAOYSA-N,11,-1,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
7902,Deanol,89.14,C4H11NO,"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3",CN(C)CCO,UEEJHVSXFDXPFK-UHFFFAOYSA-N,15,-0.4,10,2,7,2,NA,NA,4,NA,655,131,459,131,NA,NA,262,NA,5,25
7904,Vinyl acetate,86.09,C4H6O2,"InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3",CC(=O)OC=C,XTXRWKRVRITETP-UHFFFAOYSA-N,15,0.7,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
7906,Monomethylmercury,215.63,CH3Hg,InChI=1S/CH3.Hg/h1H3;,C[Hg],JJWSNOOGIUMOEE-UHFFFAOYSA-N,5,NULL,2,1,NA,NA,NA,1,NA,NA,149,75,NA,NA,NA,75,NA,NA,3,4
7909,Methyl isobutyl ketone,100.16,C6H12O,"InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3",CC(C)CC(=O)C,NTIZESTWPVYFNL-UHFFFAOYSA-N,15,1.3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,56,NA,56,56,NA,3,3
7910,4-Methyl-2-pentanol,102.17,C6H14O,"InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3",CC(C)CC(C)O,WVYWICLMDOOCFB-UHFFFAOYSA-N,14,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
7911,Malonamide,102.09,C3H6N2O2,"InChI=1S/C3H6N2O2/c4-2(6)1-3(5)7/h1H2,(H2,4,6)(H2,5,7)",C(C(=O)N)C(=O)N,WRIRWRKPLXCTFD-UHFFFAOYSA-N,8,-1.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
7912,Diisopropylamine,101.19,C6H15N,"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3",CC(C)NC(C)C,UAOMVDZJSHZZME-UHFFFAOYSA-N,12,1.4,7,5,NA,3,NA,2,NA,NA,399,285,NA,171,NA,114,NA,NA,4,17
7913,Biuret,103.08,C2H5N3O2,"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",C(=O)(N)NC(=O)N,OHJMTUPIZMNBFR-UHFFFAOYSA-N,13,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
7916,Isopropenyl acetate,100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3",CC(=C)OC(=O)C,HETCEOQFVDFGSY-UHFFFAOYSA-N,12,1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
7918,Acetic anhydride,102.09,C4H6O3,InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3,CC(=O)OC(=O)C,WFDIJRYMOXRFFG-UHFFFAOYSA-N,15,-0.1,4,1,NA,NA,NA,3,NA,NA,256,64,NA,NA,NA,192,NA,NA,3,8
7919,Proxan,136.2,C4H8OS2,"InChI=1S/C4H8OS2/c1-3(2)5-4(6)7/h3H,1-2H3,(H,6,7)",CC(C)OC(=S)S,UOJYYXATTMQQNA-UHFFFAOYSA-N,5,2.1,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
7921,gamma-Valerolactone,100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3",CC1CCC(=O)O1,GAEKPEKOJKCEMS-UHFFFAOYSA-N,14,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
7922,Succinic anhydride,100.07,C4H4O3,InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2,C1CC(=O)OC1=O,RINCXYDBBGOEEQ-UHFFFAOYSA-N,14,-0.5,2,NA,NA,NA,NA,2,NA,NA,134,NA,NA,NA,NA,134,NA,NA,2,4
7923,Maleic anhydride,98.06,C4H2O3,InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H,C1=CC(=O)OC1=O,FPYJFEHAWHCUMM-UHFFFAOYSA-N,13,-0.1,3,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,3
7935,m-Phenylenediamine,108.14,C6H8N2,"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2",C1=CC(=CC(=C1)N)N,WZCQRUWWHSTZEM-UHFFFAOYSA-N,15,-0.3,NA,NA,1,2,NA,1,NA,NA,NA,NA,75,150,NA,75,NA,NA,3,4
7943,Dimethyl malonate,132.11,C5H8O4,"InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3",COC(=O)CC(=O)OC,BEPAFCGSDWSTEL-UHFFFAOYSA-N,12,0,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,1,1
7954,Cyanuric chloride,184.41,C3Cl3N3,InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1,C1(=NC(=NC(=N1)Cl)Cl)Cl,MGNCLNQXLYJVJD-UHFFFAOYSA-N,14,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
7955,Melamine,126.12,C3H6N6,"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)",C1(=NC(=NC(=N1)N)N)N,JDSHMPZPIAZGSV-UHFFFAOYSA-N,16,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
7956,Cyanuric acid,129.07,C3H3N3O3,"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",C1(=O)NC(=O)NC(=O)N1,ZFSLODLOARCGLH-UHFFFAOYSA-N,14,-1.2,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
7961,Bromobenzene,157.01,C6H5Br,InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)Br,QARVLSVVCXYDNA-UHFFFAOYSA-N,15,3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,1,2
7964,Chlorobenzene,112.55,C6H5Cl,InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)Cl,MVPPADPHJFYWMZ-UHFFFAOYSA-N,16,2.9,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
7965,Cyclohexylamine,99.17,C6H13N,"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2",C1CCC(CC1)N,PAFZNILMFXTMIY-UHFFFAOYSA-N,15,1.5,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,NA,NA,NA,NA,NA,1,2
7967,Cyclohexanone,98.14,C6H10O,InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2,C1CCC(=O)CC1,JHIVVAPYMSGYDF-UHFFFAOYSA-N,14,0.8,7,1,NA,NA,NA,2,NA,NA,459,66,NA,NA,NA,131,NA,NA,3,10
7968,4H-Pyran-4-one,96.08,C5H4O2,InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H,C1=COC=CC1=O,CVQUWLDCFXOXEN-UHFFFAOYSA-N,6,0.1,3,1,NA,NA,NA,2,NA,NA,224,75,NA,NA,NA,150,NA,NA,3,6
7969,Benzenethiol,110.18,C6H6S,"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H",C1=CC=C(C=C1)S,RMVRSNDYEFQCLF-UHFFFAOYSA-N,14,2.5,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
7971,3-Hydroxypyridine,95.1,C5H5NO,"InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H",C1=CC(=CN=C1)O,GRFNBEZIAWKNCO-UHFFFAOYSA-N,11,0.5,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,84,NA,NA,2,2
7972,4-Methylmorpholine,101.15,C5H11NO,"InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3",CN1CCOCC1,SJRJJKPEHAURKC-UHFFFAOYSA-N,11,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
7975,2-Methylpyridine,93.13,C6H7N,"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3",CC1=CC=CC=N1,BSKHPKMHTQYZBB-UHFFFAOYSA-N,15,1.1,1,NA,NA,NA,NA,NA,1,NA,73,NA,NA,NA,NA,NA,73,NA,2,2
7977,2-Chloropyridine,113.54,C5H4ClN,InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H,C1=CC=NC(=C1)Cl,OKDGRDCXVWSXDC-UHFFFAOYSA-N,12,1.2,3,NA,NA,NA,NA,NA,NA,NA,246,NA,NA,NA,NA,NA,NA,NA,1,3
7978,2-Aminopyrimidine,95.1,C4H5N3,"InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)",C1=CN=C(N=C1)N,LJXQPZWIHJMPQQ-UHFFFAOYSA-N,11,-0.2,8,NA,NA,4,NA,4,NA,NA,552,NA,NA,276,NA,276,NA,NA,3,16
7979,Triethylene glycol dimethacrylate,286.32,C14H22O6,"InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3",CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C,HWSSEYVMGDIFMH-UHFFFAOYSA-N,14,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
7986,Dibutyl sebacate,314.5,C18H34O4,"InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3",CCCCOC(=O)CCCCCCCCC(=O)OCCCC,PYGXAGIECVVIOZ-UHFFFAOYSA-N,14,5.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
7991,Valeric acid,102.13,C5H10O2,"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)",CCCCC(=O)O,NQPDZGIKBAWPEJ-UHFFFAOYSA-N,15,1.4,5,1,NA,4,NA,4,NA,NA,299,63,NA,239,NA,239,NA,NA,4,14
7996,2-Isopropoxyethanol,104.15,C5H12O2,"InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3",CC(C)OCCO,HCGFUIQPSOCUHI-UHFFFAOYSA-N,12,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
8003,Pentane,72.15,C5H12,"InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3",CCCCC,OFBQJSOFQDEBGM-UHFFFAOYSA-N,16,3.4,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,NA,NA,NA,NA,NA,1,2
8004,1-Pentene,70.13,C5H10,"InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3",CCCC=C,YWAKXRMUMFPDSH-UHFFFAOYSA-N,15,2.4,7,NA,NA,1,NA,3,NA,NA,440,NA,NA,63,NA,189,NA,NA,3,11
8006,1-Bromo-3-chloropropane,157.44,C3H6BrCl,InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2,C(CCl)CBr,MFESCIUQSIBMSM-UHFFFAOYSA-N,12,1.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
8007,Butylamine,73.14,C4H11N,"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3",CCCCN,HQABUPZFAYXKJW-UHFFFAOYSA-N,15,1,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,72,NA,NA,3,3
8010,Malononitrile,66.06,C3H2N2,InChI=1S/C3H2N2/c4-2-1-3-5/h1H2,C(C#N)C#N,CUONGYYJJVDODC-UHFFFAOYSA-N,13,-0.5,23,13,NA,1,NA,6,NA,1,1544,872,NA,67,NA,403,NA,67,5,44
8019,2-Methoxyethanol,76.09,C3H8O2,"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3",COCCO,XNWFRZJHXBZDAG-UHFFFAOYSA-N,16,-0.8,8,1,NA,3,NA,12,1,NA,408,51,NA,153,NA,612,51,NA,5,25
8021,Diethylamine,73.14,C4H11N,"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3",CCNCC,HPNMFZURTQLUMO-UHFFFAOYSA-N,15,0.6,4,NA,NA,2,NA,1,NA,NA,253,NA,NA,126,NA,81,NA,NA,3,7
8022,Ethyl isocyanate,71.08,C3H5NO,"InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3",CCN=C=O,WUDNUHPRLBTKOJ-UHFFFAOYSA-N,10,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
8023,Ethyl vinyl ether,72.11,C4H8O,"InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3",CCOC=C,FJKIXWOMBXYWOQ-UHFFFAOYSA-N,14,1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
8024,Vinyl ether,70.09,C4H6O,"InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2",C=COC=C,QYKIQEUNHZKYBP-UHFFFAOYSA-N,12,1.3,8,NA,NA,2,NA,9,NA,NA,536,NA,NA,134,NA,603,NA,NA,3,19
8027,Pyrrole,67.09,C4H5N,InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H,C1=CNC=C1,KAESVJOAVNADME-UHFFFAOYSA-N,15,0.7,20,5,1,15,NA,21,1,1,911,228,46,683,NA,957,46,46,7,64
8028,Tetrahydrofuran,72.11,C4H8O,InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2,C1CCOC1,WYURNTSHIVDZCO-UHFFFAOYSA-N,14,0.5,8,5,NA,1,NA,5,NA,NA,438,274,NA,55,NA,274,NA,NA,4,19
8029,Furan,68.07,C4H4O,InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H,C1=COC=C1,YLQBMQCUIZJEEH-UHFFFAOYSA-N,15,1.3,4,1,1,7,NA,10,2,NA,226,57,57,396,NA,565,113,NA,6,25
8030,Thiophene,84.14,C4H4S,InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H,C1=CSC=C1,YTPLMLYBLZKORZ-UHFFFAOYSA-N,14,1.8,18,1,NA,7,NA,23,1,NA,1030,57,NA,400,NA,1316,57,NA,5,50
8032,"1,2-Ethanedisulfonic acid",190.2,C2H6O6S2,"InChI=1S/C2H6O6S2/c3-9(4,5)1-2-10(6,7)8/h1-2H2,(H,3,4,5)(H,6,7,8)",C(CS(=O)(=O)O)S(=O)(=O)O,AFAXGSQYZLGZPG-UHFFFAOYSA-N,5,-2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
8033,Di-tert-butyl peroxide,146.23,C8H18O2,"InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3",CC(C)(C)OOC(C)(C)C,LSXWFXONGKSEMY-UHFFFAOYSA-N,13,2.1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
8035,"2,5-Hexanedione",114.14,C6H10O2,"InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3",CC(=O)CCC(=O)C,OJVAMHKKJGICOG-UHFFFAOYSA-N,13,-0.3,NA,NA,NA,6,NA,11,4,NA,NA,NA,NA,372,NA,681,248,NA,3,21
8036,Succinamide,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)",C(CC(=O)N)C(=O)N,SNCZNSNPXMPCGN-UHFFFAOYSA-N,9,-2.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
8037,"N,N,N',N'-Tetramethylethylenediamine",116.2,C6H16N2,"InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3",CN(C)CCN(C)C,KWYHDKDOAIKMQN-UHFFFAOYSA-N,13,0.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
8041,"N,N'-Methylenebisacrylamide",154.17,C7H10N2O2,"InChI=1S/C7H10N2O2/c1-3-6(10)8-5-9-7(11)4-2/h3-4H,1-2,5H2,(H,8,10)(H,9,11)",C=CC(=O)NCNC(=O)C=C,ZIUHHBKFKCYYJD-UHFFFAOYSA-N,12,0.1,2,1,NA,NA,NA,1,NA,NA,123,62,NA,NA,NA,62,NA,NA,3,4
8042,Isopropyl myristate,270.5,C17H34O2,"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3",CCCCCCCCCCCCCC(=O)OC(C)C,AXISYYRBXTVTFY-UHFFFAOYSA-N,15,7.2,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
8050,Methyl decanoate,186.29,C11H22O2,"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3",CCCCCCCCCC(=O)OC,YRHYCMZPEVDGFQ-UHFFFAOYSA-N,14,4.7,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
8051,2-Heptanone,114.19,C7H14O,"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3",CCCCCC(=O)C,CATSNJVOTSVZJV-UHFFFAOYSA-N,15,2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,146,NA,NA,2,3
8053,Isoamyl nitrite,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3",CC(C)CCON=O,OWFXIOWLTKNBAP-UHFFFAOYSA-N,14,1.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
8058,Hexane,86.18,C6H14,"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3",CCCCCC,VLKZOEOYAKHREP-UHFFFAOYSA-N,15,3.9,72,10,2,27,NA,63,14,NA,3283,456,91,1231,NA,2873,638,NA,6,188
8071,"1,2-Dimethoxyethane",90.12,C4H10O2,"InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3",COCCOC,XTHFKEDIFFGKHM-UHFFFAOYSA-N,12,-0.2,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
8076,2-Ethoxyethanol,90.12,C4H10O2,"InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3",CCOCCO,ZNQVEEAIQZEUHB-UHFFFAOYSA-N,14,-0.3,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
8077,Diethyl disulfide,122.3,C4H10S2,"InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3",CCSSCC,CETBSQOFQKLHHZ-UHFFFAOYSA-N,11,1.6,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
8078,Cyclohexane,84.16,C6H12,InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2,C1CCCCC1,XDTMQSROBMDMFD-UHFFFAOYSA-N,15,3.4,10,NA,NA,3,NA,5,NA,NA,607,NA,NA,182,NA,303,NA,NA,3,18
8079,Cyclohexene,82.14,C6H10,"InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2",C1CCC=CC1,HGCIXCUEYOPUTN-UHFFFAOYSA-N,13,2.9,3,NA,1,NA,NA,1,NA,NA,210,NA,70,NA,NA,70,NA,NA,3,5
8082,Piperidine,85.15,C5H11N,"InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2",C1CCNCC1,NQRYJNQNLNOLGT-UHFFFAOYSA-N,15,0.8,65,9,2,13,NA,21,5,1,3607,499,111,721,NA,1165,277,55,7,116
8083,Morpholine,87.12,C4H9NO,"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2",C1COCCN1,YNAVUWVOSKDBBP-UHFFFAOYSA-N,16,-0.9,13,2,NA,4,NA,8,NA,NA,778,120,NA,239,NA,479,NA,NA,4,27
8089,Squalane,422.8,C30H62,"InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3",CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,PRAKJMSDJKAYCZ-UHFFFAOYSA-N,11,14.7,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
8092,Methyl 2-octynoate,154.21,C9H14O2,"InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3",CCCCCC#CC(=O)OC,FRLZQXRXIKQFNS-UHFFFAOYSA-N,13,3.2,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
8094,Heptanoic acid,130.18,C7H14O2,"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)",CCCCCCC(=O)O,MNWFXJYAOYHMED-UHFFFAOYSA-N,15,2.5,2,NA,NA,1,NA,1,NA,NA,131,NA,NA,66,NA,66,NA,NA,3,4
8097,"N,N,N',N'-Tetramethyl-1,6-hexanediamine",172.31,C10H24N2,"InChI=1S/C10H24N2/c1-11(2)9-7-5-6-8-10-12(3)4/h5-10H2,1-4H3",CN(C)CCCCCCN(C)C,TXXWBTOATXBWDR-UHFFFAOYSA-N,11,1.7,2,1,NA,1,NA,3,NA,NA,125,63,NA,63,NA,188,NA,NA,4,7
8103,1-Hexanol,102.17,C6H14O,"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCO,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,16,2,1,NA,NA,3,NA,2,NA,NA,68,NA,NA,204,NA,136,NA,NA,3,6
8106,1-Hexanethiol,118.24,C6H14S,"InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3",CCCCCCS,PMBXCGGQNSVESQ-UHFFFAOYSA-N,12,3.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
8111,Diethylenetriamine,103.17,C4H13N3,"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2",C(CNCCN)N,RPNUMPOLZDHAAY-UHFFFAOYSA-N,15,-2.1,3,NA,NA,NA,NA,3,NA,NA,189,NA,NA,NA,NA,189,NA,NA,2,6
8113,Diethanolamine,105.14,C4H11NO2,"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2",C(CO)NCCO,ZBCBWPMODOFKDW-UHFFFAOYSA-N,16,-1.4,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,NA,NA,NA,2,2
8117,DI(Hydroxyethyl)ether,106.12,C4H10O3,"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2",C(COCCO)O,MTHSVFCYNBDYFN-UHFFFAOYSA-N,17,-1.3,1,NA,NA,NA,NA,NA,2,NA,63,NA,NA,NA,NA,NA,127,NA,2,3
8119,Hexamethyleneimine,99.17,C6H13N,"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2",C1CCCNCC1,ZSIQJIWKELUFRJ-UHFFFAOYSA-N,14,1.2,3,NA,NA,NA,NA,NA,1,NA,229,NA,NA,NA,NA,NA,76,NA,2,4
8122,Ethyl stearate,312.5,C20H40O2,"InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3",CCCCCCCCCCCCCCCCCC(=O)OCC,MVLVMROFTAUDAG-UHFFFAOYSA-N,12,8.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
8129,1-Heptanol,116.2,C7H16O,"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3",CCCCCCCO,BBMCTIGTTCKYKF-UHFFFAOYSA-N,15,2.7,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
8130,Heptanal,114.19,C7H14O,"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3",CCCCCCC=O,FXHGMKSSBGDXIY-UHFFFAOYSA-N,15,2.3,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
8133,2-Butoxyethanol,118.17,C6H14O2,"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3",CCCCOCCO,POAOYUHQDCAZBD-UHFFFAOYSA-N,15,0.8,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
8141,Nonane,128.25,C9H20,"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3",CCCCCCCCC,BKIMMITUMNQMOS-UHFFFAOYSA-N,13,4.5,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
8143,Octylamine,129.24,C8H19N,"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3",CCCCCCCCN,IOQPZZOEVPZRBK-UHFFFAOYSA-N,12,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
8146,Diethylene glycol monoethyl ether,134.17,C6H14O3,"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3",CCOCCOCCO,XXJWXESWEXIICW-UHFFFAOYSA-N,16,-0.5,4,NA,NA,4,NA,6,1,NA,260,NA,NA,260,NA,390,65,NA,4,15
8149,"3,3'-Iminodipropionitrile",123.16,C6H9N3,"InChI=1S/C6H9N3/c7-3-1-5-9-6-2-4-8/h9H,1-2,5-6H2",C(CNCCC#N)C#N,SBAJRGRUGUQKAF-UHFFFAOYSA-N,12,-0.8,3,NA,3,2,NA,8,NA,NA,194,NA,194,129,NA,516,NA,NA,4,16
8150,Diglyme,134.17,C6H14O3,"InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3",COCCOCCOC,SBZXBUIDTXKZTM-UHFFFAOYSA-N,14,-0.4,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
8153,Dodecane-trimethylamine,228.44,C15H34N,"InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1",CCCCCCCCCCCC[N+](C)(C)C,VICYBMUVWHJEFT-UHFFFAOYSA-N,6,5.9,2,NA,NA,1,NA,2,NA,NA,149,NA,NA,75,NA,149,NA,NA,3,5
8158,Nonanoic acid,158.24,C9H18O2,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)",CCCCCCCCC(=O)O,FBUKVWPVBMHYJY-UHFFFAOYSA-N,17,3.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,63,NA,263,NA,NA,2,5
8164,Octyl acetate,172.26,C10H20O2,"InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3",CCCCCCCCOC(=O)C,YLYBTZIQSIBWLI-UHFFFAOYSA-N,13,3.4,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
8172,Triethylene glycol,150.17,C6H14O4,"InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2",C(COCCOCCO)O,ZIBGPFATKBEMQZ-UHFFFAOYSA-N,16,-1.6,4,NA,NA,NA,NA,1,NA,NA,249,NA,NA,NA,NA,62,NA,NA,2,5
8174,1-Decanol,158.28,C10H22O,"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3",CCCCCCCCCCO,MWKFXSUHUHTGQN-UHFFFAOYSA-N,16,4.6,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
8175,Decanal,156.26,C10H20O,"InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3",CCCCCCCCCC=O,KSMVZQYAVGTKIV-UHFFFAOYSA-N,15,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
8195,1-Dodecanethiol,202.4,C12H26S,"InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3",CCCCCCCCCCCCS,WNAHIZMDSQCWRP-UHFFFAOYSA-N,12,6.1,NA,1,NA,NA,NA,1,NA,NA,NA,75,NA,NA,NA,75,NA,NA,2,2
8200,Tetraethylene glycol,194.23,C8H18O5,"InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2",C(COCCOCCOCCO)O,UWHCKJMYHZGTIT-UHFFFAOYSA-N,14,-1.6,2,NA,NA,NA,NA,2,NA,NA,140,NA,NA,NA,NA,140,NA,NA,2,4
8201,Methyl stearate,298.5,C19H38O2,"InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3",CCCCCCCCCCCCCCCCCC(=O)OC,HPEUJPJOZXNMSJ-UHFFFAOYSA-N,12,9,2,NA,NA,1,NA,1,NA,NA,158,NA,NA,79,NA,79,NA,NA,3,4
8206,Palmitoyl chloride,274.9,C16H31ClO,"InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3",CCCCCCCCCCCCCCCC(=O)Cl,ARBOVOVUTSQWSS-UHFFFAOYSA-N,7,7.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
8215,Docosanoic acid,340.6,C22H44O2,"InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)",CCCCCCCCCCCCCCCCCCCCCC(=O)O,UKMSUNONTOPOIO-UHFFFAOYSA-N,14,9.6,9,5,NA,3,NA,13,NA,1,572,318,NA,191,NA,826,NA,64,5,31
8217,1-Octadecene,252.5,C18H36,"InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3",CCCCCCCCCCCCCCCCC=C,CCCMONHAUSKTEQ-UHFFFAOYSA-N,10,10,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,1,1
8222,Eicosane,282.5,C20H42,"InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3",CCCCCCCCCCCCCCCCCCCC,CBFCDTFDPHXCNY-UHFFFAOYSA-N,13,10.4,1,NA,NA,2,NA,2,NA,NA,78,NA,NA,157,NA,157,NA,NA,3,5
8223,Ergotamine,581.7,C33H35N5O5,"InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1",C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C,XCGSFFUVFURLIX-VFGNJEKYSA-N,16,2,2,3,2,7,1,1,5,NA,109,164,109,382,55,55,273,NA,7,21
8226,Methylergonovine,339.4,C20H25N3O2,"InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1",CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,UNBRKDKAWYKMIV-QWQRMKEZSA-N,16,2.3,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
8227,"N-(2-Ethylhexyl)-5-norbornene-2,3-dicarboximide",275.4,C17H25NO2,"InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3",CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3,WLLGXSLBOPFWQV-UHFFFAOYSA-N,16,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
8230,Argipressin tannate,1084.2,C46H65N15O12S2,"InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)",C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N,KBZOIRJILGZLEJ-UHFFFAOYSA-N,9,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
8247,1-Acetyl-2-phenylhydrazine,150.18,C8H10N2O,"InChI=1S/C8H10N2O/c1-7(11)9-10-8-5-3-2-4-6-8/h2-6,10H,1H3,(H,9,11)",CC(=O)NNC1=CC=CC=C1,UICBCXONCUFSOI-UHFFFAOYSA-N,12,0.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,1,1
8249,Phenformin,205.26,C10H15N5,"InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)",C1=CC=C(C=C1)CCN=C(N)N=C(N)N,ICFJFFQQTFMIBG-UHFFFAOYSA-N,14,-0.8,4,1,NA,1,NA,3,NA,NA,226,57,NA,57,NA,170,NA,NA,4,9
8251,N-[[1-[[4-(Hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine,288.3,C14H16N4O3,"InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2",C1=C[N+](=CC=C1C=NO)COC[N+]2=CC=C(C=C2)C=NO,HIGRLDNHDGYWQJ-UHFFFAOYSA-P,6,1.1,3,NA,NA,NA,NA,1,NA,NA,190,NA,NA,NA,NA,63,NA,NA,2,4
8252,Propylene,42.08,C3H6,"InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3",CC=C,QQONPFPTGQHPMA-UHFFFAOYSA-N,15,1.4,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
8254,Dimethyl ether,46.07,C2H6O,InChI=1S/C2H6O/c1-3-2/h1-2H3,COC,LCGLNKUTAGEVQW-UHFFFAOYSA-N,13,0.1,3,NA,NA,1,NA,3,1,NA,184,NA,NA,61,NA,184,61,NA,4,8
8255,Isobutylene,56.11,C4H8,"InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3",CC(=C)C,VQTUBCCKSQIDNK-UHFFFAOYSA-N,14,2.1,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
8268,Dicofol,370.5,C14H9Cl5O,"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H",C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,UOAMTSKGCBMZTC-UHFFFAOYSA-N,15,4.3,NA,NA,NA,1,1,NA,1,NA,NA,NA,NA,69,69,NA,69,NA,3,3
8272,Bromophenol blue,670,C19H10Br4O5S,"InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H",C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br,UDSAIICHUKSCKT-UHFFFAOYSA-N,14,5.8,1,NA,NA,3,NA,NA,1,NA,70,NA,NA,209,NA,NA,70,NA,3,5
8289,Triphenyl phosphate,326.3,C18H15O4P,"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H",C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,XZZNDPSIHUTMOC-UHFFFAOYSA-N,15,4.6,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
8294,Linalyl acetate,196.29,C12H20O2,"InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3",CC(=CCCC(C)(C=C)OC(=O)C)C,UWKAYLJWKGQEPM-UHFFFAOYSA-N,15,3.3,4,1,NA,NA,NA,1,NA,NA,280,70,NA,NA,NA,70,NA,NA,3,6
8295,Tris(2-chloroethyl) phosphate,285.5,C6H12Cl3O4P,"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2",C(CCl)OP(=O)(OCCCl)OCCCl,HQUQLFOMPYWACS-UHFFFAOYSA-N,13,1.3,NA,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,2,2
8299,Hydroxyacetone,74.08,C3H6O2,"InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3",CC(=O)CO,XLSMFKSTNGKWQX-UHFFFAOYSA-N,12,-0.7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
8301,Tetrafluoroethylene,100.01,C2F4,InChI=1S/C2F4/c3-1(4)2(5)6,C(=C(F)F)(F)F,BFKJFAAPBSQJPD-UHFFFAOYSA-N,15,1.3,6,NA,NA,2,NA,17,NA,NA,251,NA,NA,84,NA,712,NA,NA,3,25
8314,2-Methylbutanoic acid,102.13,C5H10O2,"InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)",CCC(C)C(=O)O,WLAMNBDJUVNPJU-UHFFFAOYSA-N,13,1.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
8343,Bis(2-ethylhexyl) phthalate,390.6,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3",CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,BJQHLKABXJIVAM-UHFFFAOYSA-N,15,7.4,6,2,1,3,NA,6,NA,1,309,103,51,154,NA,309,NA,51,6,19
8346,Dioctyl phthalate,390.6,C24H38O4,"InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3",CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC,MQIUGAXCHLFZKX-UHFFFAOYSA-N,15,9.1,3,NA,NA,NA,NA,NA,NA,NA,208,NA,NA,NA,NA,NA,NA,NA,1,3
8367,Etryptamine,188.27,C12H16N2,"InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3",CCC(CC1=CNC2=CC=CC=C21)N,ZXUMUPVQYAFTLF-UHFFFAOYSA-N,12,2.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,1,1
8369,Maltol,126.11,C6H6O3,"InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3",CC1=C(C(=O)C=CO1)O,XPCTZQVDEJYUGT-UHFFFAOYSA-N,16,0.4,32,1,NA,1,NA,27,NA,NA,2307,72,NA,72,NA,1946,NA,NA,4,61
8370,Hexachlorobenzene,284.8,C6Cl6,InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9,C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl,CKAPSXZOOQJIBF-UHFFFAOYSA-N,16,5.7,1,2,NA,4,NA,1,NA,NA,57,113,NA,226,NA,57,NA,NA,4,8
8371,Chloranil,245.9,C6Cl4O2,InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11,C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl,UGNWTBMOAKPKBL-UHFFFAOYSA-N,16,3.4,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
8373,o-Toluic acid,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)",CC1=CC=CC=C1C(=O)O,ZWLPBLYKEWSWPD-UHFFFAOYSA-N,13,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,2,2
8375,2'-Hydroxyacetophenone,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3",CC(=O)C1=CC=CC=C1O,JECYUBVRTQDVAT-UHFFFAOYSA-N,12,1.9,1,NA,NA,2,NA,2,NA,NA,83,NA,NA,165,NA,165,NA,NA,3,5
8376,"2,4,6-Trinitrotoluene",227.13,C7H5N3O6,"InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3",CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],SPSSULHKWOKEEL-UHFFFAOYSA-N,13,1.6,2,NA,1,3,NA,14,NA,NA,116,NA,58,174,NA,813,NA,NA,4,20
8378,Neomycin,614.6,C23H46N6O13,"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N,PGBHMTALBVVCIT-VCIWKGPPSA-N,16,-9,8,NA,3,4,NA,18,5,NA,364,NA,137,182,NA,820,228,NA,5,38
8394,1(2H)-Phthalazinone,146.15,C8H6N2O,"InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)",C1=CC=C2C(=C1)C=NNC2=O,IJAPPYDYQCXOEF-UHFFFAOYSA-N,12,0.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
8404,"1,2,3,4-Tetrahydronaphthalene",132.2,C10H12,"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2",C1CCC2=CC=CC=C2C1,CXWXQJXEFPUFDZ-UHFFFAOYSA-N,14,3.5,3,1,NA,NA,NA,1,NA,NA,208,69,NA,NA,NA,69,NA,NA,3,5
8405,Isoquinoline,129.16,C9H7N,InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H,C1=CC=C2C=NC=CC2=C1,AWJUIBRHMBBTKR-UHFFFAOYSA-N,13,2.1,12,1,1,45,1,27,21,NA,734,61,61,2753,61,1652,1285,NA,7,108
8411,"3,3'-Dimethoxybenzidine",244.29,C14H16N2O2,"InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3",COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N,JRBJSXQPQWSCCF-UHFFFAOYSA-N,14,2.2,1,NA,NA,1,NA,NA,1,NA,68,NA,NA,68,NA,NA,68,NA,3,3
8412,"2,2'-Biquinoline",256.3,C18H12N2,InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H,C1=CC=C2C(=C1)C=CC(=N2)C3=NC4=CC=CC=C4C=C3,WPTCSQBWLUUYDV-UHFFFAOYSA-N,9,4.3,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
8417,Scoparone,206.19,C11H10O4,"InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3",COC1=C(C=C2C(=C1)C=CC(=O)O2)OC,GUAFOGOEJLSQBT-UHFFFAOYSA-N,11,1.9,6,2,NA,1,NA,2,NA,NA,411,137,NA,68,NA,137,NA,NA,4,11
8418,Anthracene,178.23,C14H10,InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H,C1=CC=C2C=C3C=CC=CC3=CC2=C1,MWPLVEDNUUSJAV-UHFFFAOYSA-N,15,4.4,1,NA,NA,NA,NA,2,NA,NA,57,NA,NA,NA,NA,115,NA,NA,2,3
8419,Veratraldehyde,166.17,C9H10O3,"InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3",COC1=C(C=C(C=C1)C=O)OC,WJUFSDZVCOTFON-UHFFFAOYSA-N,13,1.5,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
8421,"3,4-Dimethoxyphenethylamine",181.23,C10H15NO2,"InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3",COC1=C(C=C(C=C1)CCN)OC,ANOUKFYBOAKOIR-UHFFFAOYSA-N,12,0.8,1,NA,NA,7,NA,NA,1,NA,73,NA,NA,511,NA,NA,73,NA,3,9
8424,Pseudotropine,141.21,C8H15NO,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3",CN1C2CCC1CC(C2)O,CYHOMWAPJJPNMW-UHFFFAOYSA-N,10,0.8,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
8433,Dibenzoylmethane,224.25,C15H12O2,"InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2",C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2,NZZIMKJIVMHWJC-UHFFFAOYSA-N,12,3.1,1,1,NA,1,NA,3,NA,NA,73,73,NA,73,NA,219,NA,NA,4,6
8434,Ethylparaben,166.17,C9H10O3,"InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3",CCOC(=O)C1=CC=C(C=C1)O,NUVBSKCKDOMJSU-UHFFFAOYSA-N,15,2.5,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
8438,Piperonal,150.13,C8H6O3,"InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2",C1OC2=C(O1)C=C(C=C2)C=O,SATCULPHIDQDRE-UHFFFAOYSA-N,15,1.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
8442,Piperonyl sulfoxide,324.5,C18H28O3S,"InChI=1S/C18H28O3S/c1-3-4-5-6-7-8-11-22(19)15(2)12-16-9-10-17-18(13-16)21-14-20-17/h9-10,13,15H,3-8,11-12,14H2,1-2H3",CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2,ATTZFSUZZUNHBP-UHFFFAOYSA-N,13,4.8,26,1,2,12,NA,16,NA,1,1500,58,115,692,NA,923,NA,58,6,58
8447,"2,2'-Dithiobisbenzothiazole",332.5,C14H8N2S4,InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H,C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,AFZSMODLJJCVPP-UHFFFAOYSA-N,16,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
8452,Cyclopentanone,84.12,C5H8O,InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2,C1CCC(=O)C1,BGTOWKSIORTVQH-UHFFFAOYSA-N,15,0.4,5,NA,NA,1,NA,3,NA,NA,361,NA,NA,72,NA,217,NA,NA,3,9
8453,2-Imidazolidone,86.09,C3H6N2O,"InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",C1CNC(=O)N1,YAMHXTCMCPHKLN-UHFFFAOYSA-N,15,-1.3,2,NA,NA,1,NA,1,NA,NA,148,NA,NA,74,NA,74,NA,NA,3,4
8454,1-Methylpyrrolidine,85.15,C5H11N,"InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3",CN1CCCC1,AVFZOVWCLRSYKC-UHFFFAOYSA-N,12,0.9,4,NA,1,2,NA,NA,NA,NA,325,NA,81,162,NA,NA,NA,NA,3,7
8456,3-Tert-Butyl-4-hydroxyanisole,180.24,C11H16O2,"InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3",CC(C)(C)C1=C(C=CC(=C1)OC)O,MRBKEAMVRSLQPH-UHFFFAOYSA-N,16,3.2,2,NA,NA,NA,NA,3,1,NA,114,NA,NA,NA,NA,171,57,NA,3,6
8467,Ethyl vanillin,166.17,C9H10O3,"InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3",CCOC1=C(C=CC(=C1)C=O)O,CBOQJANXLMLOSS-UHFFFAOYSA-N,15,1.6,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
8468,Vanillic acid,168.15,C8H8O4,"InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)",COC1=C(C=CC(=C1)C(=O)O)O,WKOLLVMJNQIZCI-UHFFFAOYSA-N,14,1.4,13,1,NA,6,NA,15,1,NA,787,61,NA,363,NA,908,61,NA,5,36
8471,Triethylamine,101.19,C6H15N,"InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3",CCN(CC)CC,ZMANZCXQSJIPKH-UHFFFAOYSA-N,13,1.4,5,1,NA,1,NA,1,NA,NA,303,61,NA,61,NA,76,NA,NA,4,8
8474,3-Aminobenzenesulfonic acid,173.19,C6H7NO3S,"InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",C1=CC(=CC(=C1)S(=O)(=O)O)N,ZAJAQTYSTDTMCU-UHFFFAOYSA-N,10,-0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
8479,Sulfanilic acid,173.19,C6H7NO3S,"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)",C1=CC(=CC=C1N)S(=O)(=O)O,HVBSAKJJOYLTQU-UHFFFAOYSA-N,14,-0.6,1,1,NA,NA,NA,1,NA,NA,72,72,NA,NA,NA,72,NA,NA,3,3
8486,2-Amino-5-nitrothiazole,145.14,C3H3N3O2S,"InChI=1S/C3H3N3O2S/c4-3-5-1-2(9-3)6(7)8/h1H,(H2,4,5)",C1=C(SC(=N1)N)[N+](=O)[O-],MIHADVKEHAFNPG-UHFFFAOYSA-N,13,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
8487,3'-Hydroxyacetophenone,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3",CC(=O)C1=CC(=CC=C1)O,LUJMEECXHPYQOF-UHFFFAOYSA-N,9,1.4,2,1,NA,1,NA,NA,NA,NA,186,93,NA,93,NA,NA,NA,NA,3,4
8490,Cyclonite,222.12,C3H6N6O6,InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2,C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],XTFIVUDBNACUBN-UHFFFAOYSA-N,13,1.6,1,1,NA,NA,NA,2,NA,NA,66,66,NA,NA,NA,131,NA,NA,3,4
8496,Isophthalic acid,166.13,C8H6O4,"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)",C1=CC(=CC(=C1)C(=O)O)C(=O)O,QQVIHTHCMHWDBS-UHFFFAOYSA-N,15,1.7,4,NA,NA,NA,NA,1,NA,NA,308,NA,NA,NA,NA,77,NA,NA,2,5
8502,4-Nitrobenzoyl chloride,185.56,C7H4ClNO3,InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-],SKDHHIUENRGTHK-UHFFFAOYSA-N,11,2.9,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
8515,"1,9-Pyrazoloanthrone",220.23,C14H8N2O,"InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)",C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O,ACPOUJIDANTYHO-UHFFFAOYSA-N,11,2.7,49,3,2,44,NA,96,2,NA,2386,146,97,2142,NA,4674,97,NA,6,196
8522,Iodoantipyrine,314.12,C11H11IN2O,"InChI=1S/C11H11IN2O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,1-2H3",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)I,ZZOBLCHCPLOXCE-UHFFFAOYSA-N,10,1.3,1,NA,1,3,NA,2,2,NA,67,NA,67,201,NA,134,134,NA,5,9
8530,"1,4-Naphthoquinone",158.15,C10H6O2,InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H,C1=CC=C2C(=O)C=CC(=O)C2=C1,FRASJONUBLZVQX-UHFFFAOYSA-N,16,1.7,24,1,NA,10,NA,20,NA,NA,1334,56,NA,556,NA,1111,NA,NA,4,55
8534,"3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid",320.28,C14H8O7S,"InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)",C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O,JKYKXTRKURYNGW-UHFFFAOYSA-N,9,2,1,NA,NA,1,NA,5,NA,NA,56,NA,NA,56,NA,282,NA,NA,3,7
8536,Menadione bisulfite,254.26,C11H10O5S,"InChI=1S/C11H10O5S/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3,(H,14,15,16)",CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O,WIXFIQKTHUVFDI-UHFFFAOYSA-N,6,0.9,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
8546,Pamoic acid,388.4,C23H16O6,"InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)",C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O,WLJNZVDCPSBLRP-UHFFFAOYSA-N,12,5.8,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
8552,2-Anthraquinonesulfonic acid,288.28,C14H8O5S,"InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O,MMNWSHJJPDXKCH-UHFFFAOYSA-N,7,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
8567,Meglumine,195.21,C7H17NO5,"InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1",CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O,MBBZMMPHUWSWHV-BDVNFPICSA-N,13,-2.8,1,NA,NA,3,NA,2,NA,NA,60,NA,NA,179,NA,119,NA,NA,3,6
8571,"2,2',4,4'-Tetrahydroxybenzophenone",246.21,C13H10O5,"InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H",C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O,WXNRYSGJLQFHBR-UHFFFAOYSA-N,14,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
8576,Dipicrylamine,439.21,C12H5N7O12,"InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H",C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],CBCIHIVRDWLAME-UHFFFAOYSA-N,11,3,5,NA,1,3,NA,5,NA,NA,327,NA,65,196,NA,327,NA,NA,4,14
8580,1-Nitroso-2-naphthol,173.17,C10H7NO2,"InChI=1S/C10H7NO2/c12-9-6-5-7-3-1-2-4-8(7)10(9)11-13/h1-6,12H",C1=CC=C2C(=C1)C=CC(=C2N=O)O,YXAOOTNFFAQIPZ-UHFFFAOYSA-N,9,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
8606,Captan,300.6,C9H8Cl3NO2S,"InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2",C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,LDVVMCZRFWMZSG-UHFFFAOYSA-N,16,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
8607,Folpet,296.6,C9H4Cl3NO2S,"InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H",C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,HKIOYBQGHSTUDB-UHFFFAOYSA-N,15,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
8609,Phenyl aminosalicylate,229.23,C13H11NO3,"InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2",C1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)N)O,DNVVZWSVACQWJE-UHFFFAOYSA-N,13,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
8616,Peucedanin,258.269,C15H14O4,"InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3",CC(C)C1=C(C2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC,YQBNJPACAUPNLV-UHFFFAOYSA-N,9,3.4,3,NA,1,1,NA,3,NA,NA,214,NA,71,71,NA,214,NA,NA,4,8
8617,Indole-3-butyric acid,203.24,C12H13NO2,"InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)",C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O,JTEDVYBZBROSJT-UHFFFAOYSA-N,14,2.3,16,6,2,15,NA,39,2,NA,926,347,116,868,NA,2258,116,NA,6,80
8629,Uridine-5'-diphosphate-glucose,566.3,C15H24N2O17P2,"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,HSCJRCZFDFQWRP-JZMIEXBBSA-N,11,-6.3,5,NA,NA,1,NA,8,NA,NA,280,NA,NA,56,NA,448,NA,NA,3,14
8635,Methyl anthranilate,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3",COC(=O)C1=CC=CC=C1N,VAMXMNNIEUEQDV-UHFFFAOYSA-N,16,1.9,2,1,NA,NA,NA,NA,NA,NA,152,76,NA,NA,NA,NA,NA,NA,2,3
8640,1-Naphthylamine,143.18,C10H9N,"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2",C1=CC=C2C(=C1)C=CC=C2N,RUFPHBVGCFYCNW-UHFFFAOYSA-N,15,2.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
8651,Benzil,210.23,C14H10O2,InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2,WURBFLDFSFBTLW-UHFFFAOYSA-N,13,3.4,3,NA,NA,NA,NA,NA,1,NA,223,NA,NA,NA,NA,NA,74,NA,2,4
8652,4-Methylbenzophenone,196.24,C14H12O,"InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3",CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,WXPWZZHELZEVPO-UHFFFAOYSA-N,10,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
8655,Syringaldehyde,182.17,C9H10O4,"InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3",COC1=CC(=CC(=C1O)OC)C=O,KCDXJAYRVLXPFO-UHFFFAOYSA-N,11,0,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
8657,"1,2-Diethylbenzene",134.22,C10H14,"InChI=1S/C10H14/c1-3-9-7-5-6-8-10(9)4-2/h5-8H,3-4H2,1-2H3",CCC1=CC=CC=C1CC,KVNYFPKFSJIPBJ-UHFFFAOYSA-N,11,3.7,2,1,NA,1,NA,1,NA,NA,161,81,NA,81,NA,81,NA,NA,4,5
8663,2-Naphthol,144.17,C10H8O,"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H",C1=CC=C2C=C(C=CC2=C1)O,JWAZRIHNYRIHIV-UHFFFAOYSA-N,15,2.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,67,NA,67,NA,NA,2,2
8671,Pentacene,278.3,C22H14,InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H,C1=CC=C2C=C3C=C4C=C5C=CC=CC5=CC4=CC3=CC2=C1,SLIUAWYAILUBJU-UHFFFAOYSA-N,8,6.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
8682,Oxythiamine,266.34,C12H16N3O2S,"InChI=1S/C12H15N3O2S/c1-8-11(3-4-16)18-7-15(8)6-10-5-13-9(2)14-12(10)17/h5,7,16H,3-4,6H2,1-2H3/p+1",CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO,SRDGSXVLAVRBLU-UHFFFAOYSA-O,8,0.1,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,69,NA,208,NA,NA,2,4
8706,2-Aminobenzothiazole,150.2,C7H6N2S,"InChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)",C1=CC=C2C(=C1)N=C(S2)N,UHGULLIUJBCTEF-UHFFFAOYSA-N,13,1.9,4,NA,NA,5,NA,2,1,NA,295,NA,NA,369,NA,147,74,NA,4,12
8713,2-Aminothiophenol,125.19,C6H7NS,"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2",C1=CC=C(C(=C1)N)S,VRVRGVPWCUEOGV-UHFFFAOYSA-N,11,1.4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
8740,4-Nitrobenzenesulfonic acid,203.17,C6H5NO5S,"InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)",C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)O,SPXOTSHWBDUUMT-UHFFFAOYSA-N,7,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
8742,Shikimic acid,174.15,C7H10O5,"InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1",C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O,JXOHGGNKMLTUBP-HSUXUTPPSA-N,14,-1.7,5,2,NA,1,NA,7,NA,NA,299,119,NA,62,NA,418,NA,NA,4,15
8749,"N,N-Dimethyl-4-nitrosoaniline",150.18,C8H10N2O,"InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3",CN(C)C1=CC=C(C=C1)N=O,CMEWLCATCRTSGF-UHFFFAOYSA-N,15,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
8758,Nitrilotriacetic acid,191.14,C6H9NO6,"InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)",C(C(=O)O)N(CC(=O)O)CC(=O)O,MGFYIUFZLHCRTH-UHFFFAOYSA-N,14,-3.2,9,NA,NA,5,NA,8,1,NA,543,NA,NA,302,NA,501,60,NA,4,23
8761,Bicine,163.17,C6H13NO4,"InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)",C(CO)N(CCO)CC(=O)O,FSVCELGFZIQNCK-UHFFFAOYSA-N,11,-3.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
8764,4-Phenoxyaniline,185.22,C12H11NO,"InChI=1S/C12H11NO/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2",C1=CC=C(C=C1)OC2=CC=C(C=C2)N,WOYZXEVUWXQVNV-UHFFFAOYSA-N,10,2.9,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
8766,Diphenyl sulfide,186.27,C12H10S,InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)SC2=CC=CC=C2,LTYMSROWYAPPGB-UHFFFAOYSA-N,12,4.5,1,NA,NA,3,NA,2,NA,NA,83,NA,NA,249,NA,166,NA,NA,3,6
8768,"3,4-Dihydroxybenzaldehyde",138.12,C7H6O3,"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H",C1=CC(=C(C=C1C=O)O)O,IBGBGRVKPALMCQ-UHFFFAOYSA-N,14,1.3,2,1,NA,7,NA,4,NA,NA,135,67,NA,471,NA,269,NA,NA,4,14
8773,N-(2-Hydroxyethyl)ethylenediaminetriacetic acid,278.26,C10H18N2O7,"InChI=1S/C10H18N2O7/c13-4-3-11(5-8(14)15)1-2-12(6-9(16)17)7-10(18)19/h13H,1-7H2,(H,14,15)(H,16,17)(H,18,19)",C(CN(CC(=O)O)CC(=O)O)N(CCO)CC(=O)O,URDCARMUOSMFFI-UHFFFAOYSA-N,11,-6.2,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,NA,NA,NA,NA,NA,1,2
8775,"4,4'-Diarsene-1,2-diylbis(2-aminophenol)",366.08,C12H12As2N2O2,"InChI=1S/C12H12As2N2O2/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8/h1-6,17-18H,15-16H2",C1=CC(=C(C=C1[As]=[As]C2=CC(=C(C=C2)O)N)N)O,ZCZNGRXPMRPERV-UHFFFAOYSA-N,6,NULL,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
8778,Dodecyl hydrogen sulfate,266.4,C12H26O4S,"InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)",CCCCCCCCCCCCOS(=O)(=O)O,MOTZDAYCYVMXPC-UHFFFAOYSA-N,11,4.7,226,31,18,48,NA,98,7,7,8934,1226,712,1898,NA,3874,277,277,7,435
8785,Benzyl acetate,150.17,C9H10O2,"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3",CC(=O)OCC1=CC=CC=C1,QUKGYYKBILRGFE-UHFFFAOYSA-N,16,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
8793,"N,N'-Dibenzylethylenediamine",240.34,C16H20N2,"InChI=1S/C16H20N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2",C1=CC=C(C=C1)CNCCNCC2=CC=CC=C2,JUHORIMYRDESRB-UHFFFAOYSA-N,11,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
8794,Phenylacetonitrile,117.15,C8H7N,"InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2",C1=CC=C(C=C1)CC#N,SUSQOBVLVYHIEX-UHFFFAOYSA-N,12,1.6,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
8800,Monuron,198.65,C9H11ClN2O,"InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)",CN(C)C(=O)NC1=CC=C(C=C1)Cl,BMLIZLVNXIYGCK-UHFFFAOYSA-N,15,1.9,NA,NA,1,1,NA,1,NA,NA,NA,NA,77,77,NA,77,NA,NA,3,3
8808,p-Dimethylaminodiazobenzenesulfonic acid,229.26,C8H11N3O3S,"InChI=1S/C8H11N3O3S/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14/h3-6H,1-2H3,(H,12,13,14)",CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)O,FLTYACUMGDVPLP-UHFFFAOYSA-N,6,1.3,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,NA,NA,NA,NA,NA,1,3
8814,4-Tert-Octylphenol,206.32,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3",CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O,ISAVYTVYFVQUDY-UHFFFAOYSA-N,15,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
8815,Estragole,148.2,C10H12O,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3",COC1=CC=C(C=C1)CC=C,ZFMSMUAANRJZFM-UHFFFAOYSA-N,16,3.4,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
8819,"1,4-Dinitrosopiperazine",144.13,C4H8N4O2,InChI=1S/C4H8N4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H2,C1CN(CCN1N=O)N=O,WNSYEWGYAFFSSQ-UHFFFAOYSA-N,13,-0.8,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
8823,Ethylxanthate,122.21,C3H6OS2,"InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)",CCOC(=S)S,ZOOODBUHSVUZEM-UHFFFAOYSA-N,9,1.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
8830,Dibutyl succinate,230.3,C12H22O4,"InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3",CCCCOC(=O)CCC(=O)OCCCC,YUXIBTJKHLUKBD-UHFFFAOYSA-N,13,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
8842,Citronellol,156.26,C10H20O,"InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3",CC(CCC=C(C)C)CCO,QMVPMAAFGQKVCJ-UHFFFAOYSA-N,14,3.2,2,NA,NA,NA,NA,1,NA,NA,134,NA,NA,NA,NA,67,NA,NA,2,3
8843,"3,7-Dimethyl-2,6-octadienal",152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3",CC(=CCCC(=CC=O)C)C,WTEVQBCEXWBHNA-UHFFFAOYSA-N,13,3,2,NA,NA,NA,NA,2,NA,NA,122,NA,NA,NA,NA,122,NA,NA,2,4
8857,Ethyl acetate,88.11,C4H8O2,"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3",CCOC(=O)C,XEKOWRVHYACXOJ-UHFFFAOYSA-N,16,0.7,168,30,7,39,NA,146,5,NA,7139,1275,297,1657,NA,6204,212,NA,6,395
8861,"2,6-Diaminopyridine",109.13,C5H7N3,"InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)",C1=CC(=NC(=C1)N)N,VHNQIURBCCNWDN-UHFFFAOYSA-N,11,0.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
8871,2-Hydroxypyridine,95.1,C5H5NO,"InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)",C1=CC(=O)NC=C1,UBQKCCHYAOITMY-UHFFFAOYSA-N,12,-0.6,6,NA,1,1,NA,2,NA,NA,396,NA,66,66,NA,132,NA,NA,4,10
8888,"1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-",222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3",CC(=CCCC(=CCCC(C)(C=C)O)C)C,FQTLCLSUCSAZDY-UHFFFAOYSA-N,13,4.6,2,NA,NA,1,NA,3,NA,NA,137,NA,NA,69,NA,206,NA,NA,3,6
8892,Hexanoic acid,116.16,C6H12O2,"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)",CCCCCC(=O)O,FUZZWVXGSFPDMH-UHFFFAOYSA-N,15,1.9,1,NA,NA,NA,NA,4,NA,NA,64,NA,NA,NA,NA,253,NA,NA,2,5
8897,Iminodiacetic acid,133.1,C4H7NO4,"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)",C(C(=O)O)NCC(=O)O,NBZBKCUXIYYUSX-UHFFFAOYSA-N,11,-3.3,5,NA,NA,NA,NA,NA,NA,NA,315,NA,NA,NA,NA,NA,NA,NA,1,5
8900,Heptane,100.2,C7H16,"InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3",CCCCCCC,IMNFDUFMRHMDMM-UHFFFAOYSA-N,16,4.4,17,2,2,5,NA,10,1,NA,900,106,106,265,NA,529,53,NA,6,37
8912,"Sulfuric acid, monooctadecyl ester",350.6,C18H38O4S,"InChI=1S/C18H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h2-18H2,1H3,(H,19,20,21)",CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,HVWGGPRWKSHASF-UHFFFAOYSA-N,6,8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
8914,1-Nonanol,144.25,C9H20O,"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3",CCCCCCCCCO,ZWRUINPWMLAQRD-UHFFFAOYSA-N,14,4.3,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,158,NA,158,79,NA,3,5
8934,Tetraphenylborate,319.2,C24H20B,"InChI=1S/C24H20B/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q-1",[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,SVHQOIWIRUVWII-UHFFFAOYSA-N,8,NULL,1,NA,NA,NA,NA,NA,1,NA,78,NA,NA,NA,NA,NA,78,NA,2,2
8946,"2,2,4-Trimethyl-1,3-pentanediol",146.23,C8H18O2,"InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3",CC(C)C(C(C)(C)CO)O,JCTXKRPTIMZBJT-UHFFFAOYSA-N,13,1.4,1,1,1,1,NA,2,NA,NA,73,73,73,73,NA,146,NA,NA,5,6
8948,Methylarsonic acid,139.97,CH5AsO3,"InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)",C[As](=O)(O)O,QYPPRTNMGCREIM-UHFFFAOYSA-N,13,NULL,4,NA,NA,3,NA,3,NA,NA,248,NA,NA,186,NA,185,NA,NA,3,10
8955,Pregnenolone,316.5,C21H32O2,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,ORNBQBCIOKFOEO-QGVNFLHTSA-N,15,4.2,37,3,2,6,NA,41,NA,NA,1958,159,106,318,NA,2170,NA,NA,5,89
8956,(20S)-20-Hydroxypregn-4-en-3-one,316.5,C21H32O2,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16-,17+,18-,19-,20-,21+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,RWBRUCCWZPSBFC-RXRZZTMXSA-N,11,4.2,3,NA,NA,2,NA,9,1,NA,199,NA,NA,132,NA,596,66,NA,4,15
8964,Flavitan,785.5,C27H33N9O15P2,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16-,19-,20-,21-,26-/m1/s1",CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@H]([C@H]([C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O,VWWQXMAJTJZDQX-VQCMPLIFSA-N,3,-5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
8969,Yohimbine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1",COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O,BLGXFZZNTVWLAY-SCYLSFHTSA-N,15,2.9,15,10,3,36,NA,14,16,NA,711,474,142,1707,NA,664,759,NA,6,94
8973,3-O-Methyl-d-glucose,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1",CO[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O,RMTFNDVZYPHUEF-XZBKPIIZSA-N,5,-2.9,1,NA,1,1,NA,1,NA,NA,57,NA,57,57,NA,57,NA,NA,4,4
8974,2-Chloroadenosine,301.69,C10H12ClN5O4,"InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N,BIXYYZIIJIXVFW-UUOKFMHZSA-N,12,-0.1,2,NA,NA,2,NA,1,NA,NA,120,NA,NA,120,NA,60,NA,NA,3,5
8982,Nafcillin,414.5,C21H22N2O5S,"InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1",CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,GPXLMGHLHQJAGZ-JTDSTZFVSA-N,14,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
8987,Diethyldithiocarbamic acid,149.3,C5H11NS2,"InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)",CCN(CC)C(=S)S,LMBWSYZSUOEYSN-UHFFFAOYSA-N,12,1.6,6,1,1,20,NA,16,9,NA,336,56,56,1119,NA,895,504,NA,6,53
8988,D-Proline,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1",C1C[C@@H](NC1)C(=O)O,ONIBWKKTOPOVIA-SCSAIBSYSA-N,11,-2.5,2,1,NA,NA,NA,NA,NA,NA,139,70,NA,NA,NA,NA,NA,NA,2,3
8991,2-Hydroxy-3-methoxybenzaldehyde,152.15,C8H8O3,"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3",COC1=CC=CC(=C1O)C=O,JJVNINGBHGBWJH-UHFFFAOYSA-N,11,1.4,2,1,NA,NA,NA,2,NA,NA,149,75,NA,NA,NA,149,NA,NA,3,5
9002,Tiron free acid,270.2,C6H6O8S2,"InChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)",C1=C(C=C(C(=C1O)O)S(=O)(=O)O)S(=O)(=O)O,XXAXVMUWHZHZMJ-UHFFFAOYSA-N,8,-0.7,5,1,1,4,NA,7,1,NA,283,57,57,226,NA,396,57,NA,6,19
9015,4-Methoxyphenol,124.14,C7H8O2,"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3",COC1=CC=C(C=C1)O,NWVVVBRKAWDGAB-UHFFFAOYSA-N,16,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
9018,"(7R,11R)-3,7,11,15-Tetramethylhexadec-2-EN-1-OL",296.5,C20H40O,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/t18-,19-/m1/s1",C[C@@H](CCC[C@@H](C)CCCC(=CCO)C)CCCC(C)C,BOTWFXYSPFMFNR-RTBURBONSA-N,9,8.2,5,NA,NA,1,NA,2,NA,NA,314,NA,NA,63,NA,125,NA,NA,3,8
9033,Aziridine,43.07,C2H5N,"InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2",C1CN1,NOWKCMXCCJGMRR-UHFFFAOYSA-N,14,-0.4,13,NA,1,12,NA,35,1,NA,605,NA,47,559,NA,1629,47,NA,5,62
9047,Sulfalene,280.31,C11H12N4O3S,"InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)",COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N,KXRZBTAEDBELFD-UHFFFAOYSA-N,14,0.7,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
9051,Dydrogesterone,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C,JGMOKGBVKVMRFX-HQZYFCCVSA-N,16,3.8,2,2,NA,NA,NA,1,NA,NA,122,122,NA,NA,NA,61,NA,NA,3,5
9053,Fluocortolone,376.5,C22H29FO4,"InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@H]1C(=O)CO)C)O)C)F,GAKMQHDJQHZUTJ-ULHLPKEOSA-N,11,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
9060,D-Tryptophan,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1",C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N,QIVBCDIJIAJPQS-SECBINFHSA-N,12,-1.1,2,1,NA,2,NA,NA,NA,NA,128,64,NA,128,NA,NA,NA,NA,3,5
9061,5-Hydroxytryptophol,177.2,C10H11NO2,"InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2",C1=CC2=C(C=C1O)C(=CN2)CCO,KQROHCSYOGBQGJ-UHFFFAOYSA-N,8,0.5,8,7,NA,6,NA,2,1,NA,516,451,NA,387,NA,129,64,NA,5,24
9064,Cianidanol,290.27,C15H14O6,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1",C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,PFTAWBLQPZVEMU-DZGCQCFKSA-N,14,0.4,92,19,2,41,NA,106,6,NA,4451,939,99,1984,NA,5129,296,NA,6,266
9085,L-Homoarginine,188.23,C7H16N4O2,"InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1",C(CCN=C(N)N)C[C@@H](C(=O)O)N,QUOGESRFPZDMMT-YFKPBYRVSA-N,10,-3.7,1,2,NA,NA,NA,1,NA,NA,63,125,NA,NA,NA,63,NA,NA,3,4
9086,3-Aminopropanol,75.11,C3H9NO,"InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2",C(CN)CO,WUGQZFFCHPXWKQ-UHFFFAOYSA-N,10,-1.1,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,151,NA,NA,2,3
9087,6-Diazo-5-oxo-L-norleucine,171.15,C6H9N3O3,"InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5H,1-2,7H2,(H,11,12)/t5-/m0/s1",C(CC(=O)C=[N+]=[N-])[C@@H](C(=O)O)N,YCWQAMGASJSUIP-YFKPBYRVSA-N,11,-3.5,1,1,NA,NA,NA,4,NA,NA,68,68,NA,NA,NA,271,NA,NA,3,6
9128,Benzo[e]pyrene,252.3,C20H12,InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H,C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4,TXVHTIQJNYSSKO-UHFFFAOYSA-N,14,6.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,62,NA,62,NA,NA,2,2
9134,"7H-Dibenzo[c,g]carbazole",267.3,C20H13N,"InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H",C1=CC=C2C(=C1)C=CC3=C2C4=C(N3)C=CC5=CC=CC=C54,STJXCDGCXVZHDU-UHFFFAOYSA-N,13,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
9142,Perylene,252.3,C20H12,InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H,C1=CC2=C3C(=C1)C4=CC=CC5=C4C(=CC=C5)C3=CC=C2,CSHWQDPOILHKBI-UHFFFAOYSA-N,13,5.8,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
9154,Fluoranthene,202.25,C16H10,InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H,C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,GVEPBJHOBDJJJI-UHFFFAOYSA-N,14,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
9164,"Dibenz[a,c]anthracene",278.3,C22H14,InChI=1S/C22H14/c1-2-8-16-14-22-20-12-6-4-10-18(20)17-9-3-5-11-19(17)21(22)13-15(16)7-1/h1-14H,C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1,RAASUWZPTOJQAY-UHFFFAOYSA-N,11,6.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
9171,Chrysene,228.3,C18H12,InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H,C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43,WDECIBYCCFPHNR-UHFFFAOYSA-N,14,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
9183,"Dibenz[a,h]acridine",279.3,C21H13N,InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H,C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=CC=CC=C5C4=N3,JNCSIWAONQTVCF-UHFFFAOYSA-N,12,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
9189,Phenanthridine,179.22,C13H9N,InChI=1S/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9H,C1=CC=C2C(=C1)C=NC3=CC=CC=C23,RDOWQLZANAYVLL-UHFFFAOYSA-N,8,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
9192,"Naphtho[2,1-b]furan",168.19,C12H8O,InChI=1S/C12H8O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8H,C1=CC=C2C(=C1)C=CC3=C2C=CO3,MFMVRILBADIIJO-UHFFFAOYSA-N,4,3.6,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,NA,NA,NA,1,2
9207,Phthalazine,130.15,C8H6N2,InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H,C1=CC=C2C=NN=CC2=C1,LFSXCDWNBUNEEM-UHFFFAOYSA-N,11,0.6,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
9208,Cinnoline,130.15,C8H6N2,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6H,C1=CC=C2C(=C1)C=CN=N2,WCZVZNOTHYJIEI-UHFFFAOYSA-N,6,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
9210,Quinazoline,130.15,C8H6N2,InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H,C1=CC=C2C(=C1)C=NC=N2,JWVCLYRUEFBMGU-UHFFFAOYSA-N,10,1,5,NA,6,10,NA,13,1,2,282,NA,338,564,NA,733,56,113,6,37
9211,2H-Chromene,132.16,C9H8O,"InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6H,7H2",C1C=CC2=CC=CC=C2O1,KYNSBQPICQTCGU-UHFFFAOYSA-N,7,2.3,4,NA,NA,5,NA,4,1,NA,267,NA,NA,334,NA,267,67,NA,4,14
9212,Iminostilbene,193.24,C14H11N,"InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H",C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2,LCGTWRLJTMHIQZ-UHFFFAOYSA-N,12,4,1,NA,NA,2,NA,1,NA,NA,78,NA,NA,155,NA,78,NA,NA,3,4
9215,Acridine,179.22,C13H9N,InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H,C1=CC=C2C(=C1)C=C3C=CC=CC3=N2,DZBUGLKDJFMEHC-UHFFFAOYSA-N,14,3.4,28,NA,NA,NA,NA,9,NA,NA,1584,NA,NA,NA,NA,509,NA,NA,2,37
9221,Indazole,118.14,C7H6N2,"InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)",C1=CC=C2C(=C1)C=NN2,BAXOFTOLAUCFNW-UHFFFAOYSA-N,10,1.8,8,NA,1,8,NA,7,1,NA,496,NA,62,496,NA,434,62,NA,5,25
9222,7-Azaindole,118.14,C7H6N2,"InChI=1S/C7H6N2/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,(H,8,9)",C1=CC2=C(NC=C2)N=C1,MVXVYAKCVDQRLW-UHFFFAOYSA-N,9,1.8,3,NA,NA,NA,NA,NA,NA,NA,211,NA,NA,NA,NA,NA,NA,NA,1,3
9223,Benzofuran,118.13,C8H6O,InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H,C1=CC=C2C(=C1)C=CO2,IANQTJSKSUMEQM-UHFFFAOYSA-N,16,2.7,36,5,NA,4,NA,12,NA,NA,2179,303,NA,242,NA,726,NA,NA,4,57
9225,"1,2-Benzisothiazole",135.19,C7H5NS,InChI=1S/C7H5NS/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,C1=CC=C2C(=C1)C=NS2,CSNIZNHTOVFARY-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,156,NA,1,2
9227,"1H-Imidazo[4,5-c]pyridine",119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)",C1=CN=CC2=C1N=CN2,UBOOKRVGOBKDMM-UHFFFAOYSA-N,7,0.4,1,NA,NA,1,NA,2,NA,NA,88,NA,NA,88,NA,175,NA,NA,3,4
9228,Benzoxazole,119.12,C7H5NO,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,C1=CC=C2C(=C1)N=CO2,BCMCBBGGLRIHSE-UHFFFAOYSA-N,10,1.6,14,3,NA,4,NA,9,2,1,920,197,NA,263,NA,592,131,66,6,33
9230,Indolizine,117.15,C8H7N,InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H,C1=CC2=CC=CN2C=C1,HOBCFUWDNJPFHB-UHFFFAOYSA-N,8,2.5,3,NA,NA,NA,NA,1,NA,NA,224,NA,NA,NA,NA,75,NA,NA,2,4
9231,Azulene,128.169,C10H8,InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H,C1=CC=C2C=CC=C2C=C1,CUFNKYGDVFVPHO-UHFFFAOYSA-N,11,3.2,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,142,NA,71,NA,NA,2,3
9233,Norbornane,96.17,C7H12,"InChI=1S/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H2",C1CC2CCC1C2,UMRZSTCPUPJPOJ-UHFFFAOYSA-N,6,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
9235,Bicyclo[2.2.2]octane,110.2,C8H14,"InChI=1S/C8H14/c1-2-8-5-3-7(1)4-6-8/h7-8H,1-6H2",C1CC2CCC1CC2,GPRLTFBKWDERLU-UHFFFAOYSA-N,6,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
9238,Adamantane,136.23,C10H16,"InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2",C1C2CC3CC1CC(C2)C3,ORILYTVJVMAKLC-UHFFFAOYSA-N,12,3.8,15,6,2,8,NA,16,2,NA,913,365,122,487,NA,974,122,NA,6,49
9246,Cyclohexene oxide,98.14,C6H10O,"InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2",C1CCC2C(C1)O2,ZWAJLVLEBYIOTI-UHFFFAOYSA-N,13,1.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,1,1
9250,Cyclobutane,56.11,C4H8,InChI=1S/C4H8/c1-2-4-3-1/h1-4H2,C1CCC1,PMPVIKIVABFJJI-UHFFFAOYSA-N,8,2.5,2,NA,1,1,NA,3,NA,NA,128,NA,64,64,NA,192,NA,NA,4,7
9251,Thietane,74.15,C3H6S,InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2,C1CSC1,XSROQCDVUIHRSI-UHFFFAOYSA-N,7,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
9253,Cyclopentane,70.13,C5H10,InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2,C1CCCC1,RGSFGYAAUTVSQA-UHFFFAOYSA-N,13,3,4,1,NA,1,NA,2,NA,NA,273,68,NA,68,NA,136,NA,NA,4,8
9254,Isoxazole,69.06,C3H3NO,InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H,C1=CON=C1,CTAPFRYPJLPFDF-UHFFFAOYSA-N,9,0.1,13,1,1,5,NA,5,NA,NA,805,62,62,310,NA,310,NA,NA,5,25
9255,Oxazole,69.06,C3H3NO,InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H,C1=COC=N1,ZCQWOFVYLHDMMC-UHFFFAOYSA-N,8,0.1,4,NA,NA,1,NA,6,NA,NA,260,NA,NA,65,NA,390,NA,NA,3,11
9256,Thiazole,85.13,C3H3NS,InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H,C1=CSC=N1,FZWLAAWBMGSTSO-UHFFFAOYSA-N,14,0.4,31,5,2,4,NA,21,NA,NA,1739,281,112,224,NA,1178,NA,NA,5,63
9257,"1,2,4-Triazole",69.07,C2H3N3,"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)",C1=NC=NN1,NSPMIYGKQJPBQR-UHFFFAOYSA-N,12,-0.6,4,NA,NA,4,1,5,NA,NA,255,NA,NA,255,64,318,NA,NA,4,14
9259,Pyridazine,80.09,C4H4N2,InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H,C1=CC=NN=C1,PBMFSQRYOILNGV-UHFFFAOYSA-N,9,-0.7,9,NA,NA,2,NA,5,NA,NA,618,NA,NA,137,NA,343,NA,NA,3,16
9260,Pyrimidine,80.09,C4H4N2,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H,C1=CN=CN=C1,CZPWVGJYEJSRLH-UHFFFAOYSA-N,12,-0.4,41,3,4,19,NA,57,1,NA,1850,135,180,857,NA,2572,45,NA,6,125
9261,Pyrazine,80.09,C4H4N2,InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H,C1=CN=CC=N1,KYQCOXFCLRTKLS-UHFFFAOYSA-N,13,-0.2,7,NA,1,3,NA,3,NA,NA,440,NA,63,189,NA,189,NA,NA,4,14
9262,"1,3,5-Triazine",81.08,C3H3N3,InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H,C1=NC=NC=N1,JIHQDMXYYFUGFV-UHFFFAOYSA-N,8,0,7,NA,NA,2,NA,5,NA,NA,465,NA,NA,133,NA,332,NA,NA,3,14
9265,Cycloheptane,98.19,C7H14,InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2,C1CCCCCC1,DMEGYFMYUHOHGS-UHFFFAOYSA-N,10,4,2,1,NA,NA,NA,2,NA,NA,164,82,NA,NA,NA,164,NA,NA,3,5
9266,Cyclooctane,112.21,C8H16,InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2,C1CCCCCCC1,WJTCGQSWYFHTAC-UHFFFAOYSA-N,8,4.5,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
9269,"1,4,7,10-Tetraoxacyclododecane",176.21,C8H16O4,InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2,C1COCCOCCOCCO1,XQQZRZQVBFHBHL-UHFFFAOYSA-N,9,0,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
9274,"O,O-Diethyl dithiophosphate",186.2,C4H11O2PS2,"InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)",CCOP(=S)(OCC)S,IRDLUHRVLVEUHA-UHFFFAOYSA-N,13,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
9282,Nitroblue tetrazolium,746.7,C40H30N10O6,"InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2",COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8,JPXMTWWFLBLUCD-UHFFFAOYSA-N,8,12,8,1,NA,5,NA,17,2,NA,403,50,NA,252,NA,857,101,NA,5,33
9284,Triphenyltetrazolium,299.3,C19H15N4,InChI=1S/C19H15N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H/q+1,C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=CC=C3)C4=CC=CC=C4,LNOBZXNCABUBKK-UHFFFAOYSA-N,8,6.4,8,4,4,5,NA,30,NA,NA,390,195,195,244,NA,1462,NA,NA,5,51
9286,5-Methylphenazin-5-ium,195.24,C13H11N2,"InChI=1S/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1",C[N+]1=C2C=CC=CC2=NC3=CC=CC=C31,KBZALDXXIMXRBJ-UHFFFAOYSA-N,2,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,129,NA,NA,1,2
9294,Ephedrine,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1",C[C@@H]([C@@H](C1=CC=CC=C1)O)NC,KWGRBVOPPLSCSI-WPRPVWTQSA-N,15,0.9,2,1,NA,4,NA,3,6,NA,101,50,NA,202,NA,151,302,NA,5,16
9298,Fenchlorphos,321.5,C8H8Cl3O3PS,"InChI=1S/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3",COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,JHJOOSLFWRRSGU-UHFFFAOYSA-N,16,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
9307,3-O-Methyldopa,211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1",COC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O,PFDUUKDQEHURQC-ZETCQYMHSA-N,9,-2.4,NA,3,NA,148,2,6,58,NA,NA,197,NA,9696,131,393,3800,NA,5,217
9308,Muscarine,174.26,C9H20NO2,"InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1",C[C@H]1[C@@H](C[C@H](O1)C[N+](C)(C)C)O,UQOFGTXDASPNLL-XHNCKOQMSA-N,11,0.1,20,5,NA,8,NA,6,4,NA,1215,304,NA,486,NA,364,243,NA,5,43
9324,Chlormadinone acetate,404.9,C23H29ClO4,"InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C,QMBJSIBWORFWQT-DFXBJWIESA-N,16,3.6,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
9330,Benactyzine,327.4,C20H25NO3,"InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3",CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O,IVQOFBKHQCTVQV-UHFFFAOYSA-N,15,2.6,NA,NA,NA,1,NA,1,2,NA,NA,NA,NA,68,NA,68,137,NA,3,4
9331,Piritramide,430.6,C27H34N4O,"InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)",C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N,IHEHEFLXQFOQJO-UHFFFAOYSA-N,12,3.7,1,1,NA,NA,NA,NA,NA,NA,62,62,NA,NA,NA,NA,NA,NA,2,2
9333,Meparfynol carbamate,141.17,C7H11NO2,"InChI=1S/C7H11NO2/c1-4-7(3,5-2)10-6(8)9/h1H,5H2,2-3H3,(H2,8,9)",CCC(C)(C#C)OC(=O)N,GXCDLJXPZVCHBX-UHFFFAOYSA-N,6,0.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
9354,"2,3-Dimercaptosuccinic acid",182.2,C4H6O4S2,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)",C(C(C(=O)O)S)(C(=O)O)S,ACTRVOBWPAIOHC-UHFFFAOYSA-N,13,0.1,2,2,1,1,NA,7,NA,NA,103,103,51,51,NA,360,NA,NA,5,13
9369,beta-Alanyl-L-histidine,226.23,C9H14N4O3,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)",C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN,CQOVPNPJLQNMDC-UHFFFAOYSA-N,8,-4,18,3,NA,7,NA,17,NA,NA,1227,204,NA,477,NA,1159,NA,NA,4,45
9378,2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid,182.17,C9H10O4,"InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)",C1=CC(=CC=C1CC(C(=O)O)O)O,JVGVDSSUAVXRDY-UHFFFAOYSA-N,9,0.3,1,NA,NA,NA,NA,NA,1,NA,71,NA,NA,NA,NA,NA,71,NA,2,2
9383,Azamethonium,231.42,C13H33N3,"InChI=1S/C13H33N3/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8-13H2,1-7H3/q+2",CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC,NHWGPUVJQFTOQX-UHFFFAOYSA-N,5,1.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
9386,Perfluorodecalin,462.08,C10F18,"InChI=1S/C10F18/c11-1-2(12,5(17,18)9(25,26)7(21,22)3(1,13)14)6(19,20)10(27,28)8(23,24)4(1,15)16",C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F,UWEYRJFJVCLAGH-UHFFFAOYSA-N,12,5.6,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
9387,Perfluorooctane,438.06,C8F18,"InChI=1S/C8F18/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26",C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,YVBBRRALBYAZBM-UHFFFAOYSA-N,8,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
9388,Perfluorooctanesulfonyl fluoride,502.12,C8F18O2S,"InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28",C(C(C(C(C(F)(F)S(=O)(=O)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,BHFJBHMTEDLICO-UHFFFAOYSA-N,10,6,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
9395,Paraoxon,275.19,C10H14NO6P,"InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3",CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],WYMSBXTXOHUIGT-UHFFFAOYSA-N,15,2,16,2,NA,3,NA,11,2,NA,892,111,NA,167,NA,613,111,NA,5,34
9400,Dexamethasone phosphate,472.4,C22H30FO8P,"InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C,VQODGRNSFPNSQE-CXSFZGCWSA-N,10,0.1,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,240,NA,NA,1,4
9413,7-(beta-Diethylaminoethyl)-8-(alpha-hydroxybenzyl)theophylline,385.5,C20H27N5O3,"InChI=1S/C20H27N5O3/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14/h7-11,16,26H,5-6,12-13H2,1-4H3",CCN(CC)CCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C,PVEXGFAUDDOGQA-UHFFFAOYSA-N,3,1.1,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
9416,Testosterone enanthate,400.6,C26H40O3,"InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1",CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,VOCBWIIFXDYGNZ-IXKNJLPQSA-N,13,6.3,1,NA,1,1,NA,1,NA,NA,60,NA,60,60,NA,60,NA,NA,4,4
9417,Opipramol,363.5,C23H29N3O,"InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2",C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO,YNZFUWZUGRBMHL-UHFFFAOYSA-N,15,3.6,NA,1,NA,1,1,1,1,NA,NA,70,NA,70,70,70,70,NA,5,5
9419,Dibenzepin,295.4,C18H21N3O,"InChI=1S/C18H21N3O/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22/h4-11H,12-13H2,1-3H3",CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C,QPGGEKPRGVJKQB-UHFFFAOYSA-N,11,2.7,1,NA,NA,1,NA,1,1,NA,78,NA,NA,73,NA,73,78,NA,4,4
9427,5-Fluorouridine,262.19,C9H11FN2O6,"InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1",C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)F,FHIDNBAQOFJWCA-UAKXSSHOSA-N,13,-1.7,1,NA,NA,NA,NA,2,NA,NA,64,NA,NA,NA,NA,128,NA,NA,2,3
9429,Thioproperazine,446.6,C22H30N4O2S2,"InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3",CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,VZYCZNZBPPHOFY-UHFFFAOYSA-N,12,3.7,1,NA,NA,NA,1,NA,3,NA,79,NA,NA,NA,79,NA,220,NA,3,5
9444,Azacitidine,244.2,C8H12N4O5,"InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1",C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,NMUSYJAQQFHJEW-KVTDHHQDSA-N,16,-2.2,4,1,3,2,NA,10,NA,NA,190,47,142,95,NA,475,NA,NA,5,20
9458,Triflusal,248.15,C10H7F3O4,"InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)",CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O,RMWVZGDJPAKBDE-UHFFFAOYSA-N,13,2.1,7,6,NA,1,NA,2,NA,NA,479,411,NA,68,NA,137,NA,NA,4,16
9500,6-Aminonicotinamide,137.14,C6H7N3O,"InChI=1S/C6H7N3O/c7-5-2-1-4(3-9-5)6(8)10/h1-3H,(H2,7,9)(H2,8,10)",C1=CC(=NC=C1C(=O)N)N,ZLWYEPMDOUQDBW-UHFFFAOYSA-N,13,0.7,NA,1,NA,4,NA,3,1,NA,NA,63,NA,253,NA,190,63,NA,4,9
9506,N-Benzyl-N-Methylguanidine,163.22,C9H13N3,"InChI=1S/C9H13N3/c1-12(9(10)11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H3,10,11)",CN(CC1=CC=CC=C1)C(=N)N,HRUWBAUPQXBXBY-UHFFFAOYSA-N,4,0.7,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,93,NA,93,NA,93,3,3
9526,Methyl trifluoromethanesulfonate,164.11,C2H3F3O3S,"InChI=1S/C2H3F3O3S/c1-8-9(6,7)2(3,4)5/h1H3",COS(=O)(=O)C(F)(F)F,OIRDBPQYVWXNSJ-UHFFFAOYSA-N,9,0.9,6,1,NA,NA,NA,3,NA,NA,470,78,NA,NA,NA,235,NA,NA,3,10
9528,Flurothyl,182.06,C4H4F6O,"InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2",C(C(F)(F)F)OCC(F)(F)F,KGPPDNUWZNWPSI-UHFFFAOYSA-N,11,2.3,1,NA,NA,1,NA,4,NA,NA,62,NA,NA,62,NA,247,NA,NA,3,6
9550,Diazomethane,42.04,CH2N2,InChI=1S/CH2N2/c1-3-2/h1H2,C=[N+]=[N-],YXHKONLOYHBTNS-UHFFFAOYSA-N,11,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
9554,Perfluorooctanoic acid,414.07,C8HF15O2,"InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)",C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,SNGREZUHAYWORS-UHFFFAOYSA-N,13,4.9,1,1,NA,NA,NA,2,NA,NA,66,66,NA,NA,NA,111,NA,NA,3,4
9577,5-Fluorotryptophan,222.22,C11H11FN2O2,"InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)",C1=CC2=C(C=C1F)C(=CN2)CC(C(=O)O)N,INPQIVHQSQUEAJ-UHFFFAOYSA-N,7,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
9589,3-Acetylpyridine,121.14,C7H7NO,"InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3",CC(=O)C1=CN=CC=C1,WEGYGNROSJDEIW-UHFFFAOYSA-N,12,0.4,1,NA,NA,NA,NA,12,3,NA,67,NA,NA,NA,NA,803,201,NA,3,16
9638,Perflubutane,238.03,C4F10,"InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14",C(C(C(F)(F)F)(F)F)(C(F)(F)F)(F)F,KAVGMUDTWQVPDF-UHFFFAOYSA-N,12,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
9642,Fluocinonide,494.5,C26H32F2O7,"InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1",CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,WJOHZNCJWYWUJD-IUGZLZTKSA-N,15,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
9651,Galantamine,287.35,C17H21NO3,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1",CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,ASUTZQLVASHGKV-JDFRZJQESA-N,15,1.8,1172,448,7,57,8,176,17,39,61542,23525,368,2993,420,9242,893,2048,8,1924
9677,Nandrolone decanoate,428.6,C28H44O3,"InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1",CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C,JKWKMORAXJQQSR-MOPIKTETSA-N,15,7.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,121,NA,NA,1,2
9679,5-Aminoimidazole-4-carboxamide,126.12,C4H6N4O,"InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8)",C1=NC(=C(N1)C(=O)N)N,DVNYTAVYBRSTGK-UHFFFAOYSA-N,14,-0.5,3,NA,2,2,NA,6,NA,NA,176,NA,118,118,NA,353,NA,NA,4,13
9681,Methysergide,353.5,C21H27N3O2,"InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1",CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C,KPJZHOPZRAFDTN-ZRGWGRIASA-N,15,2.3,3,4,1,7,NA,1,4,NA,157,209,52,365,NA,52,209,NA,6,20
9687,Bucladesine,469.4,C18H24N5O8P,"InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/s1",CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC,CJGYSWNGNKCJSB-YVLZZHOMSA-N,10,-0.5,42,3,1,24,NA,46,3,NA,1965,140,47,1123,NA,2152,140,NA,6,119
9692,Kynuramine,164.2,C9H12N2O,"InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2",C1=CC=C(C(=C1)C(=O)CCN)N,QLPVTIQQFGWSQQ-UHFFFAOYSA-N,7,0.6,3,1,2,8,1,8,3,NA,225,75,150,599,75,599,225,NA,7,26
9700,Thymidine-5'-phosphate,322.21,C10H15N2O8P,"InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O,GYOZYWVXFNDGLU-XLPZGREQSA-N,9,-2.8,5,2,NA,2,NA,7,NA,NA,231,92,NA,92,NA,323,NA,NA,4,16
9723,Cuprizone,278.35,C14H22N4O2,"InChI=1S/C14H22N4O2/c19-13(17-15-11-7-3-1-4-8-11)14(20)18-16-12-9-5-2-6-10-12/h1-10H2,(H,17,19)(H,18,20)",C1CCC(=NNC(=O)C(=O)NN=C2CCCCC2)CC1,DSRJIHMZAQEUJV-UHFFFAOYSA-N,9,1.6,13,1,1,5,NA,111,NA,NA,736,57,57,283,NA,6287,NA,NA,5,131
9727,N-Methyltyramine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3",CNCCC1=CC=C(C=C1)O,AXVZFRBSCNEKPQ-UHFFFAOYSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
9738,Mipafox,182.18,C6H16FN2OP,"InChI=1S/C6H16FN2OP/c1-5(2)8-11(7,10)9-6(3)4/h5-6H,1-4H3,(H2,8,9,10)",CC(C)NP(=O)(NC(C)C)F,UOSHUBFBCPGQAY-UHFFFAOYSA-N,13,1,NA,NA,NA,NA,NA,4,1,NA,NA,NA,NA,NA,NA,274,68,NA,2,5
9740,Cyanoacetic acid,85.06,C3H3NO2,"InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)",C(C#N)C(=O)O,MLIREBYILWEBDM-UHFFFAOYSA-N,12,-0.8,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
9746,2-Fluoropyridine,97.09,C5H4FN,InChI=1S/C5H4FN/c6-5-3-1-2-4-7-5/h1-4H,C1=CC=NC(=C1)F,MTAODLNXWYIKSO-UHFFFAOYSA-N,8,0.8,2,1,NA,NA,NA,1,NA,NA,168,84,NA,NA,NA,84,NA,NA,3,4
9750,Citrulline,175.19,C6H13N3O3,"InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CNC(=O)N,RHGKLRLOHDJJDR-BYPYZUCNSA-N,12,-4.3,67,11,12,18,NA,71,NA,1,3171,521,568,852,NA,3360,NA,47,6,180
9777,Heptafluorobutyric acid,214.04,C4HF7O2,"InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)",C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O,YPJUNDFVDDCYIH-UHFFFAOYSA-N,11,2.2,1,1,NA,NA,NA,2,NA,NA,72,72,NA,NA,NA,144,NA,NA,3,4
9782,Betamethasone,392.5,C22H29FO5,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C,UREBDLICKHMUKA-DVTGEIKXSA-N,15,1.9,3,1,NA,NA,NA,11,2,NA,146,49,NA,NA,NA,534,97,NA,4,17
9801,Prenylamine,329.5,C24H27N,"InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3",CC(CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3,IFFPICMESYHZPQ-UHFFFAOYSA-N,11,6,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,131,NA,1,2
9805,Hexafluorobenzene,186.05,C6F6,InChI=1S/C6F6/c7-1-2(8)4(10)6(12)5(11)3(1)9,C1(=C(C(=C(C(=C1F)F)F)F)F)F,ZQBFAOFFOQMSGJ-UHFFFAOYSA-N,9,2.5,1,NA,NA,1,NA,1,1,NA,70,NA,NA,70,NA,70,70,NA,4,4
9845,Trifluoroacetic anhydride,210.03,C4F6O3,"InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10",C(=O)(C(F)(F)F)OC(=O)C(F)(F)F,QAEDZJGFFMLHHQ-UHFFFAOYSA-N,8,2.1,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
9863,Silicon carbide,40.096,CSi,InChI=1S/CSi/c1-2,[C-]#[Si+],HBMJWWWQQXIZIP-UHFFFAOYSA-N,13,NULL,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,2,2
9865,Thiirane,60.12,C2H4S,InChI=1S/C2H4S/c1-2-3-1/h1-2H2,C1CS1,VOVUARRWDCVURC-UHFFFAOYSA-N,11,0.6,2,NA,NA,NA,NA,2,NA,NA,158,NA,NA,NA,NA,158,NA,NA,2,4
9880,Cyproterone acetate,416.9,C24H29ClO4,"InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C,UWFYSQMTEOIJJG-FDTZYFLXSA-N,16,3.6,5,6,1,1,NA,NA,NA,NA,261,313,52,52,NA,NA,NA,NA,4,13
9903,Lithocholic acid,376.6,C24H40O3,"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,SMEROWZSTRWXGI-HVATVPOCSA-N,13,6.3,5,3,NA,2,NA,4,1,NA,275,165,NA,110,NA,220,55,NA,5,15
9904,Nandrolone,274.4,C18H26O2,"InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34,NPAGDVCDWIYMMC-IZPLOLCNSA-N,16,2.6,3,2,NA,NA,NA,5,NA,NA,178,119,NA,NA,NA,296,NA,NA,3,10
9905,"2,2,2-Trifluoroacetophenone",174.12,C8H5F3O,"InChI=1S/C8H5F3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H",C1=CC=C(C=C1)C(=O)C(F)(F)F,KZJRKRQSDZGHEC-UHFFFAOYSA-N,10,2.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9913,Xanthinol,311.34,C13H21N5O4,"InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O,DSFGXPJYDCSWTA-UHFFFAOYSA-N,11,-1.8,2,4,NA,NA,NA,NA,NA,NA,134,268,NA,NA,NA,NA,NA,NA,2,6
9934,Timonacic,133.17,C4H7NO2S,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)",C1C(NCS1)C(=O)O,DZLNHFMRPBPULJ-UHFFFAOYSA-N,11,-2.3,3,NA,NA,1,NA,3,NA,NA,205,NA,NA,68,NA,205,NA,NA,3,7
9935,2-Fluorobenzoic acid,140.11,C7H5FO2,"InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)F,NSTREUWFTAOOKS-UHFFFAOYSA-N,10,1.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
9955,2-Aminopurine,135.13,C5H5N5,"InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)",C1=C2C(=NC(=N1)N)N=CN2,MWBWWFOAEOYUST-UHFFFAOYSA-N,12,-0.2,1,NA,1,1,NA,3,NA,NA,65,NA,65,65,NA,196,NA,NA,4,6
9956,"2,3-Diaminopyridine",109.13,C5H7N3,"InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)",C1=CC(=C(N=C1)N)N,ZZYXNRREDYWPLN-UHFFFAOYSA-N,8,-0.2,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
9958,4-Methylcatechol,124.14,C7H8O2,"InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",CC1=CC(=C(C=C1)O)O,ZBCATMYQYDCTIZ-UHFFFAOYSA-N,11,1.4,4,1,NA,1,NA,8,NA,NA,288,72,NA,72,NA,576,NA,NA,4,14
9968,3-Fluorobenzoic acid,140.11,C7H5FO2,"InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)",C1=CC(=CC(=C1)F)C(=O)O,MXNBDFWNYRNIBH-UHFFFAOYSA-N,9,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9973,4-Fluorobenzoic acid,140.11,C7H5FO2,"InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)",C1=CC(=CC=C1C(=O)O)F,BBYDXOIZLAWGSL-UHFFFAOYSA-N,9,2.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
9975,3-Fluoroanisole,126.13,C7H7FO,"InChI=1S/C7H7FO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3",COC1=CC(=CC=C1)F,MFJNOXOAIFNSBX-UHFFFAOYSA-N,6,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9984,"2-Propenal, 3-(4-hydroxy-3-methoxyphenyl)-",178.18,C10H10O3,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3",COC1=C(C=CC(=C1)C=CC=O)O,DKZBBWMURDFHNE-UHFFFAOYSA-N,5,1.5,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
9986,4-Fluoroamphetamine,153.2,C9H12FN,"InChI=1S/C9H12FN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",CC(CC1=CC=C(C=C1)F)N,DGXWNDGLEOIEGT-UHFFFAOYSA-N,8,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
9997,"1,3-Butadiyne",50.06,C4H2,InChI=1S/C4H2/c1-3-4-2/h1-2H,C#CC#C,LLCSWKVOHICRDD-UHFFFAOYSA-N,7,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
9999,Cyanogen,52.03,C2N2,InChI=1S/C2N2/c3-1-2-4,C(#N)C#N,JMANVNJQNLATNU-UHFFFAOYSA-N,10,0.1,5,NA,NA,NA,NA,3,NA,NA,320,NA,NA,NA,NA,192,NA,NA,2,8
10006,Hydantoin,100.08,C3H4N2O2,"InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",C1C(=O)NC(=O)N1,WJRBRSLFGCUECM-UHFFFAOYSA-N,11,-1.7,2,2,NA,1,NA,6,NA,NA,117,117,NA,58,NA,351,NA,NA,4,11
10007,Chlorphentermine,183.68,C10H14ClN,"InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3",CC(C)(CC1=CC=C(C=C1)Cl)N,ZCKAMNXUHHNZLN-UHFFFAOYSA-N,14,2.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10008,Fluorobenzene,96.1,C6H5F,InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)F,PYLWMHQQBFSUBP-UHFFFAOYSA-N,10,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
10009,3-Aminopyridine,94.11,C5H6N2,"InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2",C1=CC(=CN=C1)N,CUYKNJBYIJFRCU-UHFFFAOYSA-N,13,0.1,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
10010,DL-Homocystine,268.4,C8H16N2O4S2,"InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)",C(CSSCCC(C(=O)O)N)C(C(=O)O)N,ZTVZLYBCZNMWCF-UHFFFAOYSA-N,9,-5.6,2,2,NA,NA,NA,2,NA,NA,129,129,NA,NA,NA,129,NA,NA,3,6
10026,Amyl nitrite,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3",CCCCCON=O,CSDTZUBPSYWZDX-UHFFFAOYSA-N,14,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
10037,Allene,40.06,C3H4,InChI=1S/C3H4/c1-3-2/h1-2H2,C=C=C,IYABWNGZIDDRAK-UHFFFAOYSA-N,9,0.8,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
10038,Ketene,42.04,C2H2O,InChI=1S/C2H2O/c1-2-3/h1H2,C=C=O,CCGKOQOJPYTBIH-UHFFFAOYSA-N,12,0.8,2,1,NA,1,NA,NA,NA,NA,141,71,NA,71,NA,NA,NA,NA,3,4
10040,Thiophosgene,114.98,CCl2S,InChI=1S/CCl2S/c2-1(3)4,C(=S)(Cl)Cl,ZWZVWGITAAIFPS-UHFFFAOYSA-N,10,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
10043,"n,n,n-Trimethylethenaminium",86.16,C5H12N,"InChI=1S/C5H12N/c1-5-6(2,3)4/h5H,1H2,2-4H3/q+1",C[N+](C)(C)C=C,PPJWCUOWPVSSSW-UHFFFAOYSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
10044,"2,2,3-Trimethylbutane",100.2,C7H16,"InChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3",CC(C)C(C)(C)C,ZISSAWUMDACLOM-UHFFFAOYSA-N,10,3.3,1,1,NA,1,NA,2,NA,NA,56,56,NA,56,NA,112,NA,NA,4,5
10049,DL-Borneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m1/s1",C[C@]12CC[C@@H](C1(C)C)C[C@H]2O,DTGKSKDOIYIVQL-NQMVMOMDSA-N,13,2.7,9,1,NA,1,NA,10,NA,NA,567,63,NA,63,NA,630,NA,NA,4,21
10074,beta-ERYTHROIDINE,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1",CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4,PXWINCSLFXUWBZ-BBRMVZONSA-N,10,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
10083,Pipradrol,267.4,C18H21NO,"InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2",C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O,XSWHNYGMWWVAIE-UHFFFAOYSA-N,13,3,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
10100,Propoxyphene,339.5,C22H29NO2,"InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22+/m1/s1",CCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C,XLMALTXPSGQGBX-GCJKJVERSA-N,14,4.2,2,7,NA,NA,NA,1,NA,NA,114,400,NA,NA,NA,57,NA,NA,3,10
10101,Ketobemidone,247.33,C15H21NO2,"InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3",CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O,ALFGKMXHOUSVAD-UHFFFAOYSA-N,13,1,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
10106,"1,4-Cineole",154.25,C10H18O,"InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3",CC(C)C12CCC(O1)(CC2)C,RFFOTVCVTJUTAD-UHFFFAOYSA-N,13,2.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
10107,Chlorfenvinfos,359.6,C12H14Cl3O4P,"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3",CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,FSAVDKDHPDSCTO-UHFFFAOYSA-N,14,3.1,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
10111,Methylguanidine,73.1,C2H7N3,"InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)",CN=C(N)N,CHJJGSNFBQVOTG-UHFFFAOYSA-N,11,-1.3,NA,1,NA,NA,NA,1,NA,NA,NA,65,NA,NA,NA,65,NA,NA,2,2
10113,Oxamide,88.07,C2H4N2O2,"InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)",C(=O)(C(=O)N)N,YIKSCQDJHCMVMK-UHFFFAOYSA-N,9,-1.6,3,NA,NA,NA,NA,1,NA,NA,232,NA,NA,NA,NA,77,NA,NA,2,4
10114,Enoxolone,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-YKLVYJNSSA-N,14,6.4,9,5,1,4,NA,11,1,NA,500,278,56,222,NA,611,56,NA,6,31
10129,Pinane,138.25,C10H18,"InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3",CC1CCC2CC1C2(C)C,XOKSLPVRUOBDEW-UHFFFAOYSA-N,12,3.9,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
10133,Chenodeoxycholic acid,392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,RUDATBOHQWOJDD-BSWAIDMHSA-N,14,4.9,3,16,NA,NA,NA,12,4,NA,148,791,NA,NA,NA,593,198,NA,4,35
10141,"5,8-Dihydroxy-1,4-naphthoquinone",190.15,C10H6O4,"InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H",C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O,RQNVIKXOOKXAJQ-UHFFFAOYSA-N,11,1.8,1,NA,NA,6,NA,5,1,NA,73,NA,NA,438,NA,365,73,NA,4,13
10144,Liriodenine,275.26,C17H9NO3,"InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2",C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53,MUMCCPUVOAUBAN-UHFFFAOYSA-N,9,3.4,2,NA,NA,1,NA,2,NA,NA,146,NA,NA,73,NA,146,NA,NA,3,5
10146,Nuciferine,295.4,C19H21NO2,"InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1",CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)OC,ORJVQPIHKOARKV-OAHLLOKOSA-N,8,3.4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,145,NA,72,NA,NA,2,3
10150,Catenarin,286.24,C15H10O6,"InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3",CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O,VWDXGKUTGQJJHJ-UHFFFAOYSA-N,6,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10154,Boldine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O,LZJRNLRASBVRRX-ZDUSSCGKSA-N,14,2.7,2,NA,NA,NA,NA,2,NA,NA,141,NA,NA,NA,NA,141,NA,NA,2,4
10170,"6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol",608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3",CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC,DFOCUWZXJBAUSQ-UHFFFAOYSA-N,6,6.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
10177,Indirubin,262.26,C16H10N2O2,"InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,18,20H",C1=CC=C2C(=C1)C(=C(N2)O)C3=NC4=CC=CC=C4C3=O,JNLNPCNGMHKCKO-UHFFFAOYSA-N,13,2.7,17,3,NA,2,NA,12,NA,NA,1069,189,NA,126,NA,755,NA,NA,4,34
10199,Isoindolin-1-one,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)",C1C2=CC=CC=C2C(=O)N1,PXZQEOJJUGGUIB-UHFFFAOYSA-N,10,0.8,3,NA,NA,1,NA,2,NA,NA,225,NA,NA,75,NA,150,NA,NA,3,6
10204,Epitestosterone,288.4,C19H28O2,"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C,MUMGGOZAMZWBJJ-KZYORJDKSA-N,14,3.3,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
10205,Plumbagin,188.18,C11H8O3,"InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3",CC1=CC(=O)C2=C(C1=O)C=CC=C2O,VCMMXZQDRFWYSE-UHFFFAOYSA-N,12,2.3,3,NA,NA,2,NA,6,1,NA,181,NA,NA,121,NA,362,60,NA,4,12
10206,Cepharanthine,606.7,C37H38N2O6,"InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1",CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3,YVPXVXANRNDGTA-WDYNHAJCSA-N,12,6.5,2,NA,NA,NA,NA,3,NA,NA,128,NA,NA,NA,NA,191,NA,NA,2,5
10207,Aloe emodin,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO,YDQWDHRMZQUTBA-UHFFFAOYSA-N,12,1.8,6,NA,1,NA,NA,1,NA,NA,376,NA,63,NA,NA,63,NA,NA,3,8
10208,Chrysophanol,254.24,C15H10O4,"InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,LQGUBLBATBMXHT-UHFFFAOYSA-N,16,3.5,5,NA,NA,NA,NA,4,NA,NA,322,NA,NA,NA,NA,258,NA,NA,2,9
10212,Imperatorin,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3",CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C,OLOOJGVNMBJLLR-UHFFFAOYSA-N,15,3.4,3,NA,NA,1,NA,2,NA,NA,196,NA,NA,65,NA,131,NA,NA,3,6
10213,"Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-",346.33,C14H22N2O8,"InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)",C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,FCKYPQBAHLOOJQ-UHFFFAOYSA-N,10,-4.5,1,NA,NA,1,NA,NA,NA,NA,63,NA,NA,63,NA,NA,NA,NA,2,2
10214,Phosphoadenosine phosphosulfate,507.27,C10H15N5O13P2S,"InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OS(=O)(=O)O)OP(=O)(O)O)O)N,GACDQMDRPRGCTN-KQYNXXCUSA-N,11,-5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
10215,Indigo,262.26,C16H10N2O2,"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17,19H",C1=CC=C2C(=C1)C(=C(N2)C3=NC4=CC=CC=C4C3=O)O,QQILFGKZUJYXGS-UHFFFAOYSA-N,16,2.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,77,NA,NA,2,3
10217,Dihydroberberine,337.4,C20H19NO4,"InChI=1S/C20H19NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-9H,5-6,10-11H2,1-2H3",COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2)OCO5)OC,FZAGOOYMTPGPGF-UHFFFAOYSA-N,12,3.5,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
10219,Emetine,480.6,C29H40N2O4,"InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1",CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC,AUVVAXYIELKVAI-CKBKHPSWSA-N,16,4.7,2,NA,NA,NA,NA,3,NA,NA,116,NA,NA,NA,NA,174,NA,NA,2,5
10221,Phthiocol,188.18,C11H8O3,"InChI=1S/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,12H,1H3",CC1=C(C2=CC=CC=C2C(=O)C1=O)O,BGVCGTNXEKDVCB-UHFFFAOYSA-N,8,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
10226,Flavianic acid,314.23,C10H6N2O8S,"InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,13H,(H,18,19,20)",C1=CC2=C(C=C1S(=O)(=O)O)C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])O,FCQJEPASRCXVCB-UHFFFAOYSA-N,10,1.8,3,NA,NA,NA,NA,1,NA,NA,230,NA,NA,NA,NA,77,NA,NA,2,4
10227,Kokusaginine,259.26,C14H13NO4,"InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3",COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC,JBRXRVFXQIKPEA-UHFFFAOYSA-N,9,2.6,3,NA,NA,NA,NA,NA,NA,NA,247,NA,NA,NA,NA,NA,NA,NA,1,3
10228,Osthole,244.28,C15H16O3,"InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3",CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C,MBRLOUHOWLUMFF-UHFFFAOYSA-N,15,3.8,20,NA,NA,2,NA,14,NA,NA,1233,NA,NA,123,NA,863,NA,NA,3,36
10233,Reticulin,329.4,C19H23NO4,"InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3",CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC,BHLYRWXGMIUIHG-UHFFFAOYSA-N,5,3,5,3,NA,1,NA,1,1,NA,262,157,NA,52,NA,52,52,NA,5,11
10235,Cytisine,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1",C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2,ANJTVLIZGCUXLD-DTWKUNHWSA-N,16,0.2,18,1,NA,13,NA,14,3,2,1152,64,NA,832,NA,896,192,128,6,51
10236,Ninhydrin,178.14,C9H6O4,"InChI=1S/C9H6O4/c10-7-5-3-1-2-4-6(5)8(11)9(7,12)13/h1-4,12-13H",C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O,FEMOMIGRRWSMCU-UHFFFAOYSA-N,12,0.1,3,NA,NA,1,NA,2,NA,NA,185,NA,NA,62,NA,123,NA,NA,3,6
10237,Bicuculline,367.4,C20H17NO6,"InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1",CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3,IYGYMKDQCDOMRE-ZWKOTPCHSA-N,12,2.6,28,7,8,43,3,44,26,NA,1323,331,378,2031,142,2078,1228,NA,7,159
10241,9-Fluorenone,180.2,C13H8O,InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H,C1=CC=C2C(=C1)C3=CC=CC=C3C2=O,YLQWCDOCJODRMT-UHFFFAOYSA-N,13,3.6,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
10242,Vasicinone,202.21,C11H10N2O2,"InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2",C1CN2C(=NC3=CC=CC=C3C2=O)C1O,SDIVYZXRQHWCKF-UHFFFAOYSA-N,8,0.4,3,NA,NA,2,NA,1,NA,NA,236,NA,NA,157,NA,79,NA,NA,3,6
10250,Lumazine,164.12,C6H4N4O2,"InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)",C1=CN=C2C(=N1)C(=O)NC(=O)N2,UYEUUXMDVNYCAM-UHFFFAOYSA-N,11,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
10251,Flavanone,224.25,C15H12O2,"InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2",C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3,ZONYXWQDUYMKFB-UHFFFAOYSA-N,12,3.2,13,2,3,8,NA,23,1,NA,762,117,176,469,NA,1348,59,NA,6,50
10255,Kainic acid,213.23,C10H15NO4,"InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1",CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,VLSMHEGGTFMBBZ-OOZYFLPDSA-N,13,-1.8,280,33,144,138,4,929,40,2,11799,1391,6068,5815,186,39148,1686,93,8,1570
10256,Indole-3-carboxaldehyde,145.16,C9H7NO,"InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H",C1=CC=C2C(=C1)C(=CN2)C=O,OLNJUISKUQQNIM-UHFFFAOYSA-N,12,1.7,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,140,NA,NA,2,3
10257,Bufotenine,204.27,C12H16N2O,"InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3",CN(C)CCC1=CNC2=C1C=C(C=C2)O,VTTONGPRPXSUTJ-UHFFFAOYSA-N,13,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
10258,Indoxyl sulfate,213.21,C8H7NO4S,"InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)",C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O,BXFFHSIDQOFMLE-UHFFFAOYSA-N,9,1.3,NA,3,NA,2,NA,4,NA,NA,NA,166,NA,111,NA,222,NA,NA,3,9
10267,"beta-Fructose-1,6-Diphosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,RNBGYGVWRKECFJ-ARQDHWQXSA-N,10,-5.6,6,2,NA,NA,NA,3,NA,NA,354,118,NA,NA,NA,177,NA,NA,3,11
10268,3-Furoic acid,112.08,C5H4O3,"InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)",C1=COC=C1C(=O)O,IHCCAYCGZOLTEU-UHFFFAOYSA-N,8,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
10279,"2',5'-Dihydroxyacetophenone",152.15,C8H8O3,"InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3",CC(=O)C1=C(C=CC(=C1)O)O,WLDWSGZHNBANIO-UHFFFAOYSA-N,10,1.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
10281,Thymoquinone,164.2,C10H12O2,"InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3",CC1=CC(=O)C(=CC1=O)C(C)C,KEQHJBNSCLWCAE-UHFFFAOYSA-N,13,2,18,3,2,13,NA,40,2,1,991,165,110,716,NA,2202,110,55,7,79
10284,1-Hydroxyisoquinoline,145.16,C9H7NO,"InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)",C1=CC=C2C(=C1)C=CNC2=O,VDBNYAPERZTOOF-UHFFFAOYSA-N,10,1.3,1,NA,NA,1,NA,1,2,NA,73,NA,NA,73,NA,73,145,NA,4,5
10285,4-Methylquinoline,143.18,C10H9N,"InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3",CC1=CC=NC2=CC=CC=C12,MUDSDYNRBDKLGK-UHFFFAOYSA-N,13,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
10286,Chromone,146.14,C9H6O2,InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,C1=CC=C2C(=C1)C(=O)C=CO2,OTAFHZMPRISVEM-UHFFFAOYSA-N,10,1.4,18,2,1,12,NA,14,2,NA,1123,125,62,749,NA,874,125,NA,6,49
10292,"2,4'-Biphenyldiamine",184.24,C12H12N2,"InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2",C1=CC=C(C(=C1)C2=CC=C(C=C2)N)N,RDMFEHLCCOQUMH-UHFFFAOYSA-N,10,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10294,[3-[[2-(Carboxymethoxy)benzoyl]amino]-2-methoxypropyl]mercury,466.86,C13H16HgNO5,"InChI=1S/C13H16NO5.Hg/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);",COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg],JSYUKXVWRPINHC-UHFFFAOYSA-N,0,NULL,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
10295,Thioxanthen-9-one,212.27,C13H8OS,InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2,YRHRIQCWCFGUEQ-UHFFFAOYSA-N,10,4,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,NA,NA,NA,NA,NA,1,2
10297,(-)-Norephedrine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1",C[C@@H]([C@@H](C1=CC=CC=C1)O)N,DLNKOYKMWOXYQA-CBAPKCEASA-N,14,0.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,1,1
10298,Auramine,267.37,C17H21N3,"InChI=1S/C17H21N3/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4/h5-12,18H,1-4H3",CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C,JPIYZTWMUGTEHX-UHFFFAOYSA-N,13,4,1,NA,NA,1,NA,NA,NA,NA,68,NA,NA,68,NA,NA,NA,NA,2,2
10301,"1,4-Benzodioxane",136.15,C8H8O2,"InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2",C1COC2=CC=CC=C2O1,BNBQRQQYDMDJAH-UHFFFAOYSA-N,9,2,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
10302,"6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline",207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3",CC1C2=CC(=C(C=C2CCN1)OC)OC,HMYJLVDKPJHJCF-UHFFFAOYSA-N,8,1.7,1,NA,1,1,NA,NA,1,NA,91,NA,91,91,NA,NA,91,NA,4,4
10308,Iminodibenzyl,195.26,C14H13N,"InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2",C1CC2=CC=CC=C2NC3=CC=CC=C31,ZSMRRZONCYIFNB-UHFFFAOYSA-N,11,3.8,1,NA,NA,NA,NA,2,1,NA,75,NA,NA,NA,NA,150,75,NA,3,4
10310,Diphenoquinone,184.19,C12H8O2,InChI=1S/C12H8O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,C1=CC(=O)C=CC1=C2C=CC(=O)C=C2,DDTHMESPCBONDT-UHFFFAOYSA-N,5,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10313,N-Hydroxybenzamide,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9)",C1=CC=C(C=C1)C(=O)NO,VDEUYMSGMPQMIK-UHFFFAOYSA-N,12,0.3,1,NA,NA,1,NA,2,NA,NA,74,NA,NA,74,NA,148,NA,NA,3,4
10315,Butyrophenone,148.2,C10H12O,"InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3",CCCC(=O)C1=CC=CC=C1,FFSAXUULYPJSKH-UHFFFAOYSA-N,10,2.5,4,3,3,3,3,1,5,NA,258,194,194,194,194,65,323,NA,7,22
10323,Salicylaldehyde isonicotinoyl hydrazone,241.24,C13H11N3O2,"InChI=1S/C13H11N3O2/c17-12-4-2-1-3-11(12)9-15-16-13(18)10-5-7-14-8-6-10/h1-9,17H,(H,16,18)",C1=CC=C(C(=C1)C=NNC(=O)C2=CC=NC=C2)O,VBIZUNYMJSPHBH-UHFFFAOYSA-N,6,1.4,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
10326,Indane,118.18,C9H10,"InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2",C1CC2=CC=CC=C2C1,PQNFLJBBNBOBRQ-UHFFFAOYSA-N,11,3.2,5,NA,NA,3,NA,3,1,NA,362,NA,NA,217,NA,217,72,NA,4,12
10328,Indoline,119.16,C8H9N,"InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2",C1CNC2=CC=CC=C21,LPAGFVYQRIESJQ-UHFFFAOYSA-N,10,1.9,2,NA,NA,1,NA,1,NA,NA,140,NA,NA,70,NA,70,NA,NA,3,4
10329,"2,3-Dihydrobenzofuran",120.15,C8H8O,"InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2",C1COC2=CC=CC=C21,HBEDSQVIWPRPAY-UHFFFAOYSA-N,9,2.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,72,NA,144,NA,NA,2,3
10334,"Toluene-3,4-dithiol",156.3,C7H8S2,"InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3",CC1=CC(=C(C=C1)S)S,NIAAGQAEVGMHPM-UHFFFAOYSA-N,11,2.6,2,1,1,6,NA,5,2,NA,124,62,62,373,NA,310,124,NA,6,17
10341,2(5H)-Furanone,84.07,C4H4O2,"InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2",C1C=CC(=O)O1,VIHAEDVKXSOUAT-UHFFFAOYSA-N,14,-0.6,NA,1,NA,1,NA,1,NA,NA,NA,67,NA,67,NA,67,NA,NA,3,3
10342,"2-Methyl-1,3-dioxolane",88.11,C4H8O2,"InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3",CC1OCCO1,HTWIZMNMTWYQRN-UHFFFAOYSA-N,10,0.2,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
10345,Norcamphor,110.15,C7H10O,"InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2",C1CC2CC1CC2=O,KPMKEVXVVHNIEY-UHFFFAOYSA-N,9,1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
10352,Bicyclo[2.2.1]hept-2-ene,94.15,C7H10,"InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2",C1CC2CC1C=C2,JFNLZVQOOSMTJK-UHFFFAOYSA-N,9,2.4,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
10355,Arecaidine,141.17,C7H11NO2,"InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)",CN1CCC=C(C1)C(=O)O,DNJFTXKSFAMXQF-UHFFFAOYSA-N,8,-2.3,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
10364,Carvacrol,150.22,C10H14O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3",CC1=C(C=C(C=C1)C(C)C)O,RECUKUPTGUEGMW-UHFFFAOYSA-N,16,3.1,14,2,NA,10,NA,14,1,NA,780,111,NA,557,NA,780,56,NA,5,41
10365,"2,4-Pyridinedicarboxylic acid",167.12,C7H5NO4,"InChI=1S/C7H5NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",C1=CN=C(C=C1C(=O)O)C(=O)O,MJIVRKPEXXHNJT-UHFFFAOYSA-N,11,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
10367,"2,6-Pyridinedicarboxylic acid",167.12,C7H5NO4,"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)",C1=CC(=NC(=C1)C(=O)O)C(=O)O,WJJMNDUMQPNECX-UHFFFAOYSA-N,13,0.6,1,NA,NA,1,NA,1,NA,NA,66,NA,NA,66,NA,66,NA,NA,3,3
10371,3-Pyridinecarboxaldehyde,107.11,C6H5NO,InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H,C1=CC(=CN=C1)C=O,QJZUKDFHGGYHMC-UHFFFAOYSA-N,13,0.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
10376,"4-Methoxy-2-(2-phenylethenyl)-2,3-dihydropyran-6-one",230.26,C14H14O3,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3",COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2,XEAQIWGXBXCYFX-UHFFFAOYSA-N,6,2.5,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
10383,"3,5-Dimethoxyphenol",154.16,C8H10O3,"InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3",COC1=CC(=CC(=C1)O)OC,XQDNFAMOIPNVES-UHFFFAOYSA-N,9,1.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
10390,Diphenylacetylene,178.23,C14H10,InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,C1=CC=C(C=C1)C#CC2=CC=CC=C2,JRXXLCKWQFKACW-UHFFFAOYSA-N,10,4.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
10391,Beclamide,197.66,C10H12ClNO,"InChI=1S/C10H12ClNO/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)",C1=CC=C(C=C1)CNC(=O)CCCl,JPYQFYIEOUVJDU-UHFFFAOYSA-N,12,1.7,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
10392,Phenylcarbamic acid,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)",C1=CC=C(C=C1)NC(=O)O,PWXJULSLLONQHY-UHFFFAOYSA-N,6,1.2,8,1,NA,NA,NA,1,NA,NA,630,79,NA,NA,NA,79,NA,NA,3,10
10393,2-(4-Hydroxyphenyl)ethanol,138.16,C8H10O2,"InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2",C1=CC(=CC=C1CCO)O,YCCILVSKPBXVIP-UHFFFAOYSA-N,14,0.4,12,2,1,9,NA,19,NA,NA,742,124,62,556,NA,1174,NA,NA,5,43
10394,3-(4-Hydroxyphenyl)propionic acid,166.17,C9H10O3,"InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)",C1=CC(=CC=C1CCC(=O)O)O,NMHMNPHRMNGLLB-UHFFFAOYSA-N,12,1.2,4,1,NA,1,NA,1,NA,NA,265,66,NA,66,NA,66,NA,NA,4,7
10401,Caprolactone,114.14,C6H10O2,InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2,C1CCC(=O)OCC1,PAPBSGBWRJIAAV-UHFFFAOYSA-N,14,0,5,NA,NA,10,NA,46,NA,NA,231,NA,NA,462,NA,2124,NA,NA,3,61
10413,4-Hydroxybutanoic acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)",C(CC(=O)O)CO,SJZRECIVHVDYJC-UHFFFAOYSA-N,13,-0.6,11,1,2,11,NA,9,5,1,589,54,107,675,NA,482,268,54,7,40
10422,Azetidine,57.09,C3H7N,"InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2",C1CNC1,HONIICLYMWZJFZ-UHFFFAOYSA-N,9,-0.1,3,NA,NA,2,NA,5,NA,NA,217,NA,NA,144,NA,361,NA,NA,3,10
10430,Isovaleric acid,102.13,C5H10O2,"InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)",CC(C)CC(=O)O,GWYFCOCPABKNJV-UHFFFAOYSA-N,16,1.2,2,1,1,2,NA,1,NA,NA,135,65,67,131,NA,65,NA,NA,5,7
10434,"1,3-Cyclohexanedione",112.13,C6H8O2,InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2,C1CC(=O)CC(=O)C1,HJSLFCCWAKVHIW-UHFFFAOYSA-N,9,0,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
10436,Orcinol,124.14,C7H8O2,"InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3",CC1=CC(=CC(=C1)O)O,OIPPWFOQEKKFEE-UHFFFAOYSA-N,13,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
10438,Phorone,138.21,C9H14O,"InChI=1S/C9H14O/c1-7(2)5-9(10)6-8(3)4/h5-6H,1-4H3",CC(=CC(=O)C=C(C)C)C,MTZWHHIREPJPTG-UHFFFAOYSA-N,11,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
10439,2-Aminopyridine,94.11,C5H6N2,"InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)",C1=CC=NC(=C1)N,ICSNLGPSRYBMBD-UHFFFAOYSA-N,14,0.5,15,2,NA,2,NA,17,NA,NA,942,126,NA,126,NA,1068,NA,NA,4,36
10444,Thiazolidine,89.16,C3H7NS,"InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2",C1CSCN1,OGYGFUAIIOPWQD-UHFFFAOYSA-N,12,0.3,1,1,1,2,NA,2,NA,NA,65,65,65,130,NA,130,NA,NA,5,7
10459,Hexadecanedioic acid,286.41,C16H30O4,"InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)",C(CCCCCCCC(=O)O)CCCCCCC(=O)O,QQHJDPROMQRDLA-UHFFFAOYSA-N,10,5.4,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,82,NA,82,NA,82,3,3
10461,Mustard gas,159.08,C4H8Cl2S,InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2,C(CCl)SCCCl,QKSKPIVNLNLAAV-UHFFFAOYSA-N,14,2.1,3,NA,NA,1,NA,1,NA,NA,161,NA,NA,54,NA,54,NA,NA,3,5
10465,Heptadecanoic acid,270.5,C17H34O2,"InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)",CCCCCCCCCCCCCCCCC(=O)O,KEMQGTRYUADPNZ-UHFFFAOYSA-N,13,6.9,NA,1,NA,NA,NA,2,NA,NA,NA,65,NA,NA,NA,129,NA,NA,2,3
10467,Arachidic acid,312.5,C20H40O2,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCCCCCCC(=O)O,VKOBVWXKNCXXDE-UHFFFAOYSA-N,11,8.5,7,4,NA,4,NA,5,NA,3,453,259,NA,259,NA,323,NA,194,5,23
10469,Hexacosanoic acid,396.7,C26H52O2,"InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,XMHIUKTWLZUKEX-UHFFFAOYSA-N,10,11.8,9,2,NA,1,NA,28,NA,NA,577,128,NA,64,NA,1794,NA,NA,4,40
10471,Triacontanoic acid,452.8,C30H60O2,"InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,VHOCUJPBKOZGJD-UHFFFAOYSA-N,9,13.9,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,NA,NA,2,2
10472,1-Tetracosanol,354.7,C24H50O,"InChI=1S/C24H50O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h25H,2-24H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCO,TYWMIZZBOVGFOV-UHFFFAOYSA-N,9,11.6,1,NA,NA,1,NA,2,NA,NA,87,NA,NA,87,NA,173,NA,NA,3,4
10476,Cyanogen bromide,105.92,CBrN,InChI=1S/CBrN/c2-1-3,C(#N)Br,ATDGTVJJHBUTRL-UHFFFAOYSA-N,12,1.1,19,2,NA,1,NA,8,NA,1,1010,106,NA,53,NA,425,NA,53,5,31
10477,Cyanogen chloride,61.47,CClN,InChI=1S/CClN/c2-1-3,C(#N)Cl,QPJDMGCKMHUXFD-UHFFFAOYSA-N,12,1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,239,NA,NA,1,3
10484,Thioacetic acid,76.12,C2H4OS,"InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)",CC(=O)S,DUYAAUVXQSMXQP-UHFFFAOYSA-N,10,0.3,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
10492,"(1S,3S,4R)-4,7,7-Trimethylbicyclo[2.2.1]heptan-3-ol",154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10-/m0/s1",C[C@@]12CC[C@H](C1(C)C)C[C@@H]2O,DTGKSKDOIYIVQL-NRPADANISA-N,12,2.7,9,1,NA,1,NA,10,NA,NA,570,63,NA,63,NA,633,NA,NA,4,21
10494,Oleanolic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O,MIJYXULNPSFWEK-GTOFXWBISA-N,14,7.5,21,2,1,6,NA,18,3,NA,1141,109,54,326,NA,978,163,NA,6,51
10499,Hymenin,262.3,C15H18O4,"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15-/m0/s1",C[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(C=CC3=O)O)C)OC(=O)C2=C,LLQCRTZROWMVOL-DYDIJXKYSA-N,5,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10509,Tetranitromethane,196.03,CN4O8,"InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13",C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],NYTOUQBROMCLBJ-UHFFFAOYSA-N,15,0.1,6,4,NA,7,NA,2,2,NA,220,146,NA,256,NA,73,73,NA,5,21
10510,CID 10510,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17?,19-,20-/m0/s1",CN1C[C@]2(C3CC4[C@]5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-KJWRJJNGSA-N,9,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
10517,Methadyl acetate,353.5,C23H31NO2,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3",CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C,XBMIVRRWGCYBTQ-UHFFFAOYSA-N,11,4.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,1,1
10522,Chlorobenzilate,325.2,C16H14Cl2O3,"InChI=1S/C16H14Cl2O3/c1-2-21-15(19)16(20,11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,20H,2H2,1H3",CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,RAPBNVDSDCTNRC-UHFFFAOYSA-N,16,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
10531,Dihydroergotamine,583.7,C33H37N5O5,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1",C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C,LUZRJRNZXALNLM-JGRZULCMSA-N,15,2.4,1,NA,1,NA,NA,NA,4,NA,70,NA,56,NA,NA,NA,226,NA,3,6
10548,Echothiophate,256.329,C9H23NO3PS,"InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1",CCOP(=O)(OCC)SCC[N+](C)(C)C,BJOLKYGKSZKIGU-UHFFFAOYSA-N,11,1,3,NA,NA,NA,NA,NA,NA,NA,206,NA,NA,NA,NA,NA,NA,NA,1,3
10550,Thujyl alcohol,154.25,C10H18O,"InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3",CC1C2CC2(CC1O)C(C)C,DZVXRFMREAADPP-UHFFFAOYSA-N,9,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10569,Abietic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1",CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C,RSWGJHLUYNHPMX-ONCXSQPRSA-N,14,4.8,2,NA,NA,1,NA,NA,NA,NA,133,NA,NA,67,NA,NA,NA,NA,2,3
10582,Myrtenol,152.23,C10H16O,"InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3",CC1(C2CC=C(C1C2)CO)C,RXBQNMWIQKOSCS-UHFFFAOYSA-N,11,1.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,2,2
10586,alpha-Bisabolol,222.37,C15H26O,"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3",CC1=CCC(CC1)C(C)(CCC=C(C)C)O,RGZSQWQPBWRIAQ-UHFFFAOYSA-N,9,3.8,5,1,NA,1,NA,3,NA,NA,336,67,NA,67,NA,201,NA,NA,4,10
10598,N-(Ethylmercuri)-p-toluenesulfonanilide,476,C15H17HgNO2S,"InChI=1S/C13H12NO2S.C2H5.Hg/c1-11-7-9-13(10-8-11)17(15,16)14-12-5-3-2-4-6-12;1-2;/h2-10H,1H3;1H2,2H3;/q-1;;+1",CC[Hg]N(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C,XAGAASDWSFGQEC-UHFFFAOYSA-N,7,NULL,1,1,NA,NA,NA,NA,NA,NA,81,81,NA,NA,NA,NA,NA,NA,2,2
10603,Hematoxylin,302.28,C16H14O6,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2",C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O,WZUVPPKBWHMQCE-UHFFFAOYSA-N,14,1.2,211,71,9,57,1,272,25,11,7255,2441,309,1960,34,9352,860,378,8,657
10607,Podofilox,414.4,C22H22O8,"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1",COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O,YJGVMLPVUAXIQN-XVVDYKMHSA-N,16,2,2,NA,NA,NA,NA,3,NA,NA,112,NA,NA,NA,NA,168,NA,NA,2,5
10614,Triphenylmethane,244.3,C19H16,"InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H",C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=CC=C3,AAAQKTZKLRYKHR-UHFFFAOYSA-N,9,5.3,10,1,NA,5,NA,4,NA,NA,623,62,NA,311,NA,249,NA,NA,4,20
10618,Noramidopyrine,217.27,C12H15N3O,"InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC,JILCEWWZTBBOFS-UHFFFAOYSA-N,9,0.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,1,1
10621,Hesperidin,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-QJBIFVCTSA-N,13,-1.1,29,8,4,11,NA,41,1,NA,1604,442,221,608,NA,2268,55,NA,6,94
10624,Psilocybine,284.25,C12H17N2O4P,"InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)",CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O,QVDSEJDULKLHCG-UHFFFAOYSA-N,14,-1.6,1,2,NA,3,NA,NA,NA,NA,61,122,NA,183,NA,NA,NA,NA,3,6
10629,3-Hydroxybenzothiophene,150.2,C8H6OS,"InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,9H",C1=CC=C2C(=C1)C(=CS2)O,XHQBIYCRFVVHFD-UHFFFAOYSA-N,7,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10631,Medroxyprogesterone,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1",C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C,FRQMUZJSZHZSGN-HBNHAYAOSA-N,16,3.5,5,5,NA,1,NA,2,NA,NA,288,288,NA,58,NA,115,NA,NA,4,13
10634,Androstenediol,290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C,QADHLRWLCPCEKT-LOVVWNRFSA-N,13,3.5,1,NA,1,1,NA,3,NA,NA,63,NA,63,63,NA,190,NA,NA,4,6
10635,Androstanolone,290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C,NVKAWKQGWWIWPM-ABEVXSGRSA-N,15,3.7,35,10,2,12,NA,39,2,NA,1539,440,88,527,NA,1714,88,NA,6,100
10638,Luminol,177.16,C8H7N3O2,"InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)",C1=CC2=C(C(=C1)N)C(=O)NNC2=O,HWYHZTIRURJOHG-UHFFFAOYSA-N,13,0.3,13,1,NA,8,NA,13,NA,NA,669,51,NA,412,NA,669,NA,NA,4,35
10639,Physcion,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC,FFWOKTFYGVYKIR-UHFFFAOYSA-N,11,3,4,2,NA,NA,NA,NA,NA,NA,262,131,NA,NA,NA,NA,NA,NA,2,6
10640,"Isoquinoline-1,3,4(2H)-trione",175.14,C9H5NO3,"InChI=1S/C9H5NO3/c11-7-5-3-1-2-4-6(5)8(12)10-9(7)13/h1-4H,(H,10,12,13)",C1=CC=C2C(=C1)C(=O)C(=O)NC2=O,YIOFGHHAURBGSJ-UHFFFAOYSA-N,9,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10651,(R)-(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol,326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19?,20-/m1/s1",CCC1CN2CCC1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-WGFDLZGGSA-N,8,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
10658,Angelicin,186.16,C11H6O3,InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H,C1=CC2=C(C=CO2)C3=C1C=CC(=O)O3,XDROKJSWHURZGO-UHFFFAOYSA-N,15,2,2,NA,NA,1,NA,2,NA,NA,134,NA,NA,67,NA,134,NA,NA,3,5
10665,N-Hydroxyphthalimide,163.13,C8H5NO3,"InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4,12H",C1=CC=C2C(=C1)C(=O)N(C2=O)O,CFMZSMGAMPBRBE-UHFFFAOYSA-N,10,0.8,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
10667,"1,2-Naphthoquinone",158.15,C10H6O2,InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H,C1=CC=C2C(=C1)C=CC(=O)C2=O,KETQAJRQOHHATG-UHFFFAOYSA-N,15,1.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,1,2
10671,9-Aminofluorene,181.23,C13H11N,"InChI=1S/C13H11N/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,14H2",C1=CC=C2C(=C1)C(C3=CC=CC=C32)N,OUGMRQJTULXVDC-UHFFFAOYSA-N,5,2.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
10673,"2,7-Naphthalenedisulfonic acid, 3-hydroxy-4-nitroso-",333.3,C10H7NO8S2,"InChI=1S/C10H7NO8S2/c12-10-8(21(17,18)19)4-5-3-6(20(14,15)16)1-2-7(5)9(10)11-13/h1-4,12H,(H,14,15,16)(H,17,18,19)",C1=CC2=C(C(=C(C=C2C=C1S(=O)(=O)O)S(=O)(=O)O)O)N=O,MVQXMYZZBIYPMW-UHFFFAOYSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10680,Flavone,222.24,C15H10O2,InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H,C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,VHBFFQKBGNRLFZ-UHFFFAOYSA-N,13,3.6,51,4,2,22,NA,47,2,NA,2692,211,106,1161,NA,2481,106,NA,6,128
10685,Tryptophol,161.2,C10H11NO,"InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2",C1=CC=C2C(=C1)C(=CN2)CCO,MBBOMCVGYCRMEA-UHFFFAOYSA-N,12,1.8,2,NA,NA,2,NA,1,NA,NA,146,NA,NA,146,NA,73,NA,NA,3,5
10690,Gluconic acid,196.16,C6H12O7,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O,RGHNJXZEOKUKBD-SQOUGZDYSA-N,15,-3.4,5,1,NA,1,NA,3,1,NA,278,65,NA,71,NA,266,56,NA,5,11
10703,O-Cymene,134.22,C10H14,"InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3",CC1=CC=CC=C1C(C)C,WWRCMNKATXZARA-UHFFFAOYSA-N,11,3.4,2,NA,NA,1,NA,NA,NA,NA,159,NA,NA,79,NA,NA,NA,NA,2,3
10704,2-Methylbenzamide,135.16,C8H9NO,"InChI=1S/C8H9NO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H2,9,10)",CC1=CC=CC=C1C(=O)N,XXUNIGZDNWWYED-UHFFFAOYSA-N,9,0.8,NA,NA,1,1,NA,1,NA,NA,NA,NA,88,88,NA,88,NA,NA,3,3
10705,Uridine diphosphate-N-acetylglucosamine,607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-UBDZBXRQSA-N,6,-6.6,1,NA,NA,NA,NA,6,NA,NA,72,NA,NA,NA,NA,431,NA,NA,2,7
10706,Gallacetophenone,168.15,C8H8O4,"InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3",CC(=O)C1=C(C(=C(C=C1)O)O)O,XIROXSOOOAZHLL-UHFFFAOYSA-N,10,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
10712,D-(+)-Cellobiose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-QRZGKKJRSA-N,10,-4.7,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
10719,Chamazulene,184.28,C14H16,"InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3",CCC1=CC2=C(C=CC2=C(C=C1)C)C,GXGJIOMUZAGVEH-UHFFFAOYSA-N,11,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10723,"1,2,3,4-Tetrahydro-1-naphthol",148.2,C10H12O,"InChI=1S/C10H12O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7H2",C1CC(C2=CC=CC=C2C1)O,JAAJQSRLGAYGKZ-UHFFFAOYSA-N,10,1.8,1,NA,NA,2,NA,1,NA,NA,88,NA,NA,175,NA,88,NA,NA,3,4
10724,1-Tetralone,146.19,C10H10O,"InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2",C1CC2=CC=CC=C2C(=O)C1,XHLHPRDBBAGVEG-UHFFFAOYSA-N,10,2,2,NA,NA,9,NA,4,NA,NA,149,NA,NA,671,NA,298,NA,NA,3,15
10742,Syringic acid,198.17,C9H10O5,"InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)",COC1=CC(=CC(=C1O)OC)C(=O)O,JMSVCTWVEWCHDZ-UHFFFAOYSA-N,13,1,5,NA,NA,3,NA,5,NA,NA,321,NA,NA,192,NA,321,NA,NA,3,13
10748,7-Methoxycoumarin,176.17,C10H8O3,"InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3",COC1=CC2=C(C=C1)C=CC(=O)O2,LIIALPBMIOVAHH-UHFFFAOYSA-N,11,1.9,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
10752,Coumarin-3-carboxylic acid,190.15,C10H6O4,"InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)",C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O,ACMLKANOGIVEPB-UHFFFAOYSA-N,11,2.2,1,NA,NA,NA,NA,3,NA,NA,79,NA,NA,NA,NA,238,NA,NA,2,4
10757,2-Chloroacetophenone,154.59,C8H7ClO,"InChI=1S/C8H7ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2",C1=CC=C(C=C1)C(=O)CCl,IMACFCSSMIZSPP-UHFFFAOYSA-N,16,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10783,Clomethiazole,161.65,C6H8ClNS,"InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3",CC1=C(SC=N1)CCCl,PCLITLDOTJTVDJ-UHFFFAOYSA-N,14,2.1,6,11,NA,2,1,15,2,NA,361,661,NA,120,60,901,120,NA,6,37
10786,"D-Erythro-Pentose, 2-deoxy-",134.13,C5H10O4,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2",C(C=O)C(C(CO)O)O,ASJSAQIRZKANQN-UHFFFAOYSA-N,7,-2.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10787,"1,2,4-Benzenetriol",126.11,C6H6O3,"InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H",C1=CC(=C(C=C1O)O)O,GGNQRNBDZQJCCN-UHFFFAOYSA-N,12,1.5,2,NA,NA,1,NA,2,1,NA,144,NA,NA,72,NA,144,72,NA,4,6
10789,Tropolone,122.12,C7H6O2,"InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)",C1=CC=C(C(=O)C=C1)O,MDYOLVRUBBJPFM-UHFFFAOYSA-N,11,0.5,2,2,NA,4,NA,3,1,NA,124,124,NA,247,NA,185,62,NA,5,12
10793,"1,3-Dichloroacetone",126.97,C3H4Cl2O,InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2,C(C(=O)CCl)Cl,SUNMBRGCANLOEG-UHFFFAOYSA-N,13,1.2,3,NA,NA,1,NA,2,1,NA,183,NA,NA,61,NA,122,61,NA,4,7
10795,"1,1-Dimethoxyethane",90.12,C4H10O2,"InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3",CC(OC)OC,SPEUIVXLLWOEMJ-UHFFFAOYSA-N,12,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
10800,"4,6-Dinitro-O-cresol",198.13,C7H6N2O5,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3",CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-],ZXVONLUNISGICL-UHFFFAOYSA-N,16,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
10801,Butylmalonic acid,160.17,C7H12O4,"InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)",CCCCC(C(=O)O)C(=O)O,MCRZWYDXIGCFKO-UHFFFAOYSA-N,6,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
10803,1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium,259.329,C14H19N4O,"InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1",CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO,PZWYDZMWPANLMB-UHFFFAOYSA-N,10,0.9,5,NA,NA,NA,NA,14,NA,NA,327,NA,NA,NA,NA,916,NA,NA,2,19
10805,Vanylglycol,184.19,C9H12O4,"InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3",COC1=C(C=CC(=C1)C(CO)O)O,FBWPWWWZWKPJFL-UHFFFAOYSA-N,10,-0.7,75,61,3,47,NA,18,29,7,3980,3237,159,2494,NA,955,1539,371,7,240
10819,Perillyl alcohol,152.23,C10H16O,"InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3",CC(=C)C1CCC(=CC1)CO,NDTYTMIUWGWIMO-UHFFFAOYSA-N,14,2.1,1,2,NA,2,NA,2,NA,NA,65,129,NA,129,NA,129,NA,NA,4,7
10821,Phenylacetylene,102.13,C8H6,"InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H",C#CC1=CC=CC=C1,UEXCJVNBTNXOEH-UHFFFAOYSA-N,11,2.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
10829,Evernic acid,332.3,C17H16O7,"InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)",CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC,GODLCSLPZIBRMG-UHFFFAOYSA-N,8,4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
10836,Methamphetamine,149.23,C10H15N,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1",C[C@@H](CC1=CC=CC=C1)NC,MYWUZJCMWCOHBA-VIFPVBQESA-N,15,2.1,66,30,21,312,6,303,89,2,2804,1274,892,13254,255,12872,3781,85,8,829
10850,Tricaprylin,470.7,C27H50O6,"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3",CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,VLPFTAMPNXLGLX-UHFFFAOYSA-N,14,8.9,13,2,NA,NA,NA,2,NA,NA,871,134,NA,NA,NA,134,NA,NA,3,17
10858,N-Benzylideneaniline,181.23,C13H11N,InChI=1S/C13H11N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-11H,C1=CC=C(C=C1)C=NC2=CC=CC=C2,UVEWQKMPXAHFST-UHFFFAOYSA-N,7,2.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
10868,Dicyclohexylcarbodiimide,206.33,C13H22N2,"InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2",C1CCC(CC1)N=C=NC2CCCCC2,QOSSAOTZNIDXMA-UHFFFAOYSA-N,14,4.7,14,7,NA,9,NA,9,1,NA,739,369,NA,475,NA,475,53,NA,5,40
10869,Benzyl methyl ether,122.16,C8H10O,"InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3",COCC1=CC=CC=C1,GQKZBCPTCWJTAS-UHFFFAOYSA-N,8,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10889,Cetyl palmitate,480.8,C32H64O2,"InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3",CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,PXDJXZJSCPSGGI-UHFFFAOYSA-N,8,15.2,1,NA,NA,1,NA,3,NA,NA,75,NA,NA,75,NA,226,NA,NA,3,5
10902,"1,2-Ethanedithiol",94.2,C2H6S2,"InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2",C(CS)S,VYMPLPIFKRHAAC-UHFFFAOYSA-N,11,0.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10913,Decamethylcyclopentasiloxane,370.77,C10H30O5Si5,"InChI=1S/C10H30O5Si5/c1-16(2)11-17(3,4)13-19(7,8)15-20(9,10)14-18(5,6)12-16/h1-10H3",C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C,XMSXQFUHVRWGNA-UHFFFAOYSA-N,11,NULL,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
10918,(3-Carboxy-2-(R)-hydroxy-propyl)-trimethyl-ammonium,162.21,C7H16NO3,"InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1",C[N+](C)(C)C[C@@H](CC(=O)O)O,PHIQHXFUZVPYII-ZCFIWIBFSA-O,8,-0.8,29,10,6,9,NA,41,2,NA,1416,488,293,439,NA,2002,98,NA,6,97
10927,Butyramide,87.12,C4H9NO,"InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)",CCCC(=O)N,DNSISZSEWVHGLH-UHFFFAOYSA-N,12,-0.2,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
10928,Ethyl chloroformate,108.52,C3H5ClO2,"InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3",CCOC(=O)Cl,RIFGWPKJUGCATF-UHFFFAOYSA-N,11,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
10930,Isovaleramide,101.15,C5H11NO,"InChI=1S/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)",CC(C)CC(=O)N,SANOUVWGPVYVAV-UHFFFAOYSA-N,11,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10932,3-Aminobutanoic acid,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)",CC(CC(=O)O)N,OQEBBZSWEGYTPG-UHFFFAOYSA-N,10,-3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,2,2
10935,Maleimide,97.07,C4H3NO2,"InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)",C1=CC(=O)NC1=O,PEEHTFAAVSWFBL-UHFFFAOYSA-N,14,-0.3,17,NA,1,5,NA,10,1,NA,952,NA,56,280,NA,560,56,NA,5,34
10943,"1,3-Dichlorobenzene",147,C6H4Cl2,InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H,C1=CC(=CC(=C1)Cl)Cl,ZPQOPVIELGIULI-UHFFFAOYSA-N,14,3.5,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,152,NA,NA,2,3
10947,3-Methylcyclopentadecanone,238.41,C16H30O,"InChI=1S/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3",CC1CCCCCCCCCCCCC(=O)C1,ALHUZKCOMYUFRB-UHFFFAOYSA-N,12,6.2,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
10964,Malonaldehyde,72.06,C3H4O2,"InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2",C(C=O)C=O,WSMYVTOQOOLQHP-UHFFFAOYSA-N,13,-0.6,686,141,37,318,2,869,43,7,22474,4619,1212,10418,66,28469,1409,229,8,2103
10972,N-Acetylglycine,117.1,C4H7NO3,"InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)",CC(=O)NCC(=O)O,OKJIRPAQVSHGFK-UHFFFAOYSA-N,9,-1.2,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
10976,2-Heptanol,116.2,C7H16O,"InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3",CCCCCC(C)O,CETWDUZRCINIHU-UHFFFAOYSA-N,11,2.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
11005,Myristic acid,228.37,C14H28O2,"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)",CCCCCCCCCCCCCC(=O)O,TUNFSRHWOTWDNC-UHFFFAOYSA-N,16,5.3,8,7,1,4,NA,15,1,NA,426,373,60,213,NA,799,60,NA,6,36
11006,Hexadecane,226.44,C16H34,"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3",CCCCCCCCCCCCCCCC,DCAYPVUWAIABOU-UHFFFAOYSA-N,13,8.3,19,3,NA,1,NA,5,1,NA,1128,178,NA,59,NA,297,59,NA,5,29
11008,Dotriacontane,450.9,C32H66,"InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,QHMGJGNTMQDRQA-UHFFFAOYSA-N,10,16.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
11027,3-Thujanone,152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3",CC1C2CC2(CC1=O)C(C)C,USMNOWBWPHYOEA-UHFFFAOYSA-N,9,2.3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
11037,"Benzenesulfonic acid, 4-[[4-(dimethylamino)phenyl]azo]-",305.35,C14H15N3O3S,"InChI=1S/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)",CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O,IETWCRRCPURZOC-UHFFFAOYSA-N,6,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
11039,Methyl isobutyrate,102.13,C5H10O2,"InChI=1S/C5H10O2/c1-4(2)5(6)7-3/h4H,1-3H3",CC(C)C(=O)OC,BHIWKHZACMWKOJ-UHFFFAOYSA-N,10,1.2,4,NA,NA,2,NA,3,1,NA,244,NA,NA,122,NA,183,61,NA,4,10
11043,Chiniofon,351.12,C9H6INO4S,"InChI=1S/C9H6INO4S/c10-6-4-7(16(13,14)15)5-2-1-3-11-8(5)9(6)12/h1-4,12H,(H,13,14,15)",C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1,ZBJWWKFMHOAPNS-UHFFFAOYSA-N,13,1.2,1,1,NA,NA,NA,2,NA,NA,82,82,NA,NA,NA,163,NA,NA,3,4
11045,"2,4,6-Trinitrobenzenesulfonic acid",293.17,C6H3N3O9S,"InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)",C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-],NHJVRSWLHSJWIN-UHFFFAOYSA-N,11,0.2,3,NA,NA,NA,NA,2,NA,NA,150,NA,NA,NA,NA,100,NA,NA,2,5
11049,"2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid",647.9,C20H8Br4O5,"InChI=1S/C20H8Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)",C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O,AZXGXVQWEUFULR-UHFFFAOYSA-N,11,5.6,202,68,9,60,1,263,20,11,6946,2343,310,2067,34,9044,689,379,8,634
11077,Resazurin,229.19,C12H7NO4,"InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H",C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=[N+]2[O-],PLXBWHJQWKZRKG-UHFFFAOYSA-N,10,-0.1,10,NA,1,15,NA,30,1,NA,502,NA,50,753,NA,1506,50,NA,5,57
11087,2-Nitrobenzoic acid,167.12,C7H5NO4,"InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-],SLAMLWHELXOEJZ-UHFFFAOYSA-N,10,1.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
11089,Trimellitic anhydride,192.12,C9H4O5,"InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)",C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O,SRPWOOOHEPICQU-UHFFFAOYSA-N,14,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
11090,2'-Nitroacetanilide,180.16,C8H8N2O3,"InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)",CC(=O)NC1=CC=CC=C1[N+](=O)[O-],BUNFNRVLMKHKIT-UHFFFAOYSA-N,8,1,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
11092,Paeonol,166.17,C9H10O3,"InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3",CC(=O)C1=C(C=C(C=C1)OC)O,UILPJVPSNHJFIK-UHFFFAOYSA-N,13,2,7,1,NA,8,NA,15,NA,NA,441,63,NA,504,NA,944,NA,NA,4,31
11101,2-Nitrobenzaldehyde,151.12,C7H5NO3,InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,C1=CC=C(C(=C1)C=O)[N+](=O)[O-],CMWKITSNTDAEDT-UHFFFAOYSA-N,12,1.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
11103,Hematoporphyrin,598.7,C34H38N4O6,"InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)",CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O,KFKRXESVMDBTNQ-UHFFFAOYSA-N,12,2.1,1,NA,NA,NA,NA,NA,NA,NA,53,NA,NA,NA,NA,NA,NA,NA,1,1
11106,Neutral Red Base,252.31,C15H16N4,"InChI=1S/C15H16N4/c1-9-6-13-15(8-11(9)16)18-14-7-10(19(2)3)4-5-12(14)17-13/h4-8H,16H2,1-3H3",CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N,GLVRJEJEXGVOMJ-UHFFFAOYSA-N,7,2.4,8,NA,NA,4,NA,10,NA,NA,403,NA,NA,202,NA,504,NA,NA,3,22
11107,"4,4'-Bipyridine",156.18,C10H8N2,InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H,C1=CN=CC=C1C2=CC=NC=C2,MWVTWFVJZLCBMC-UHFFFAOYSA-N,12,1.4,1,NA,NA,2,NA,1,1,NA,73,NA,NA,147,NA,73,73,NA,4,5
11112,Nicotinic acid hydrazide,137.14,C6H7N3O,"InChI=1S/C6H7N3O/c7-9-6(10)5-2-1-3-8-4-5/h1-4H,7H2,(H,9,10)",C1=CC(=CN=C1)C(=O)NN,KFUSANSHCADHNJ-UHFFFAOYSA-N,9,-0.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
11122,p-Toluquinone,122.12,C7H6O2,"InChI=1S/C7H6O2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3",CC1=CC(=O)C=CC1=O,VTWDKFNVVLAELH-UHFFFAOYSA-N,13,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
11128,Linamarin,247.24,C10H17NO6,"InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1",CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,QLTCHMYAEJEXBT-ZEBDFXRSSA-N,12,-1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
11136,Pcmbs,393.21,C6H5ClHgO3S,"InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1",C1=CC(=CC=C1S(=O)(=O)O)[Hg]Cl,XXEBDPRHFAWOND-UHFFFAOYSA-M,8,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
11142,beta-Phellandrene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3",CC(C)C1CCC(=C)C=C1,LFJQCDVYDGGFCH-UHFFFAOYSA-N,11,3.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
11146,Tristearin,891.5,C57H110O6,"InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3",CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,DCXXMTOCNZCJGO-UHFFFAOYSA-N,12,25.2,18,8,NA,9,NA,20,2,NA,793,353,NA,397,NA,881,88,NA,5,57
11147,Tripalmitin,807.3,C51H98O6,"InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3",CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,PVNIQBQSYATKKL-UHFFFAOYSA-N,11,21.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
11151,Brocresine,218.05,C7H8BrNO2,"InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2",C1=CC(=C(C=C1CON)O)Br,QNWOSJAGFSUDFE-UHFFFAOYSA-N,7,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
11157,Benzylhydrazine,122.17,C7H10N2,"InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2",C1=CC=C(C=C1)CNN,NHOWLEZFTHYCTP-UHFFFAOYSA-N,10,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
11161,Glycylglycylglycine,189.17,C6H11N3O4,"InChI=1S/C6H11N3O4/c7-1-4(10)8-2-5(11)9-3-6(12)13/h1-3,7H2,(H,8,10)(H,9,11)(H,12,13)",C(C(=O)NCC(=O)NCC(=O)O)N,XKUKSGPZAADMRA-UHFFFAOYSA-N,9,-3.6,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
11163,Glycylglycine,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)",C(C(=O)NCC(=O)O)N,YMAWOPBAYDPSLA-UHFFFAOYSA-N,10,-2.9,7,NA,1,2,NA,7,NA,NA,441,NA,63,126,NA,441,NA,NA,4,17
11167,Methyl isothiocyanate,73.12,C2H3NS,InChI=1S/C2H3NS/c1-3-2-4/h1H3,CN=C=S,LGDSHSYDSCRFAB-UHFFFAOYSA-N,16,0.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
11173,3-Methyl-2-buten-1-OL,86.13,C5H10O,"InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3",CC(=CCO)C,ASUAYTHWZCLXAN-UHFFFAOYSA-N,14,1,NA,1,NA,2,NA,NA,NA,NA,NA,76,NA,153,NA,NA,NA,NA,2,3
11194,Allyl ether,98.14,C6H10O,"InChI=1S/C6H10O/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2",C=CCOCC=C,ATVJXMYDOSMEPO-UHFFFAOYSA-N,8,1.4,1,NA,NA,1,NA,2,NA,NA,79,NA,NA,79,NA,158,NA,NA,3,4
11197,Tetracosanoic acid,368.6,C24H48O2,"InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,QZZGJDVWLFXDLK-UHFFFAOYSA-N,10,10.7,14,5,NA,3,NA,23,NA,1,861,307,NA,184,NA,1414,NA,61,5,46
11199,Polyvinyl alcohol,44.05,C2H4O,"InChI=1S/C2H4O/c1-2-3/h2-3H,1H2",C=CO,IMROMDMJAWUWLK-UHFFFAOYSA-N,14,0.5,19,2,1,7,NA,10,1,NA,896,94,47,330,NA,472,47,NA,6,40
11207,Methanesulfonyl fluoride,98.1,CH3FO2S,"InChI=1S/CH3FO2S/c1-5(2,3)4/h1H3",CS(=O)(=O)F,KNWQLFOXPQZGPX-UHFFFAOYSA-N,11,0.1,8,1,NA,NA,NA,NA,NA,NA,655,82,NA,NA,NA,NA,NA,NA,2,9
11213,"(1R,2S,4R,10S,11R,14S,17S)-15-Methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one",275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8?,9-,10-,11-,12-,13-,15+,16+/m1/s1",CC1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O,MVITYUVPZPGMRM-RLFDSYHXSA-N,3,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11230,Terpinen-4-ol,154.25,C10H18O,"InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3",CC1=CCC(CC1)(C(C)C)O,WRYLYDPHFGVWKC-UHFFFAOYSA-N,14,2.2,4,NA,NA,1,NA,1,NA,NA,259,NA,NA,65,NA,65,NA,NA,3,6
11239,3-Methyl-1-butene,70.13,C5H10,"InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3",CC(C)C=C,YHQXBTXEYZIYOV-UHFFFAOYSA-N,8,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
11254,"2,2'-Bioxirane",86.09,C4H6O2,"InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2",C1C(O1)C2CO2,ZFIVKAOQEXOYFY-UHFFFAOYSA-N,13,-0.5,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
11266,2-Hydroxybutyric acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",CCC(C(=O)O)O,AFENDNXGAFYKQO-UHFFFAOYSA-N,10,0.1,4,2,NA,3,NA,3,NA,NA,245,126,NA,189,NA,183,NA,NA,4,12
11267,DL-Isoserine,105.09,C3H7NO3,"InChI=1S/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)",C(C(C(=O)O)O)N,BMYNFMYTOJXKLE-UHFFFAOYSA-N,5,-4,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
11289,Chlorotrianisene,380.9,C23H21ClO3,"InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3",COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC,BFPSDSIWYFKGBC-UHFFFAOYSA-N,14,6.4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
11291,Phenindamine,261.399,C19H19N,"InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3",CN1CCC2=C(C1)C(C3=CC=CC=C23)C4=CC=CC=C4,ISFHAYSTHMVOJR-UHFFFAOYSA-N,13,3.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,1,2
11295,Malachite green cation,329.5,C23H25N2,"InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1",CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3,VFCNQNZNPKRXIT-UHFFFAOYSA-N,10,4.8,NA,NA,NA,1,NA,4,NA,1,NA,NA,NA,61,NA,246,NA,61,3,6
11301,"3alpha,17beta-Dihydroxy-5alpha-androstane",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3",CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O,CBMYJHIOYJEBSB-UHFFFAOYSA-N,3,4.2,2,NA,NA,NA,NA,2,NA,NA,136,NA,NA,NA,NA,136,NA,NA,2,4
11303,"Androstan-17-one, 3-hydroxy-, (3beta,5alpha)-",290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,18?,19?/m0/s1",CC12CC[C@@H](C[C@@H]1CCC3C2CCC4(C3CCC4=O)C)O,QGXBDMJGAMFCBF-CYFBJHQBSA-N,3,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
11305,"1,4-Dihydroxynaphthalene",160.17,C10H8O2,"InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H",C1=CC=C2C(=C1)C(=CC=C2O)O,PCILLCXFKWDRMK-UHFFFAOYSA-N,13,1.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
11314,"3,3'-(Biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid)",652.7,C32H24N6O6S2,"InChI=1S/C32H24N6O6S2/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44)",C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O,HFHIDKQMGIGARX-UHFFFAOYSA-N,5,5.7,592,67,25,52,1,195,5,1,28283,3201,1194,2484,48,9316,239,48,8,938
11333,Lactulose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,JCQLYHFGKNRPGE-FCVZTGTOSA-N,13,-4.3,7,6,2,18,1,9,6,NA,345,296,99,887,49,444,296,NA,7,49
11339,Docusate,422.6,C20H38O7S,"InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)",CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,HNSDLXPSAYFUHK-UHFFFAOYSA-N,11,5.1,1,1,NA,NA,NA,1,NA,NA,66,72,NA,NA,NA,66,NA,NA,3,3
11342,Anthrarobin,226.23,C14H10O3,"InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H",C1=CC=C2C(=C1)C=C3C(=C2O)C=CC(=C3O)O,TZIQWQARHPGHIG-UHFFFAOYSA-N,9,3.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
11349,3-Hydroxyflavone,238.24,C15H10O3,"InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H",C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O,HVQAJTFOCKOKIN-UHFFFAOYSA-N,13,3.4,56,13,4,17,NA,81,2,NA,2877,668,205,873,NA,4161,103,NA,6,173
11359,8-Aminoquinoline,144.17,C9H8N2,"InChI=1S/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2",C1=CC2=C(C(=C1)N)N=CC=C2,WREVVZMUNPAPOV-UHFFFAOYSA-N,11,1.8,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
11371,"2,2'-Iminodibenzoic acid",257.24,C14H11NO4,"InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)",C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC=C2C(=O)O,ZFRNOTZQUGWMQN-UHFFFAOYSA-N,10,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
11373,6-Aminoquinoline,144.17,C9H8N2,"InChI=1S/C9H8N2/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,10H2",C1=CC2=C(C=CC(=C2)N)N=C1,RJSRSRITMWVIQT-UHFFFAOYSA-N,10,1.3,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
11375,3-Aminoquinoline,144.17,C9H8N2,"InChI=1S/C9H8N2/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-6H,10H2",C1=CC=C2C(=C1)C=C(C=N2)N,SVNCRRZKBNSMIV-UHFFFAOYSA-N,11,1.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
11379,2-Aminoquinoline,144.17,C9H8N2,"InChI=1S/C9H8N2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H2,10,11)",C1=CC=C2C(=C1)C=CC(=N2)N,GCMNJUJAKQGROZ-UHFFFAOYSA-N,11,1.9,8,NA,NA,1,NA,8,NA,NA,560,NA,NA,70,NA,560,NA,NA,3,17
11388,Anatabine,160.22,C10H12N2,"InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/t10-/m0/s1",C1C=CCN[C@@H]1C2=CN=CC=C2,SOPPBXUYQGUQHE-JTQLQIEISA-N,8,0.9,6,2,NA,NA,NA,3,NA,NA,457,152,NA,NA,NA,228,NA,NA,3,11
11390,"Naphthalene-2,6-disulfonic acid",288.3,C10H8O6S2,"InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)",C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1S(=O)(=O)O,FITZJYAVATZPMJ-UHFFFAOYSA-N,7,-0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,1,1
11400,Ethyl 3-aminobenzoate,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3",CCOC(=O)C1=CC(=CC=C1)N,ZMCBYSBVJIMENC-UHFFFAOYSA-N,11,1.8,1,NA,1,1,NA,NA,NA,NA,70,NA,70,70,NA,NA,NA,NA,3,3
11421,"1,2-Benzoquinone",108.09,C6H4O2,InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H,C1=CC(=O)C(=O)C=C1,WOAHJDHKFWSLKE-UHFFFAOYSA-N,8,0.4,4,NA,NA,17,NA,6,6,NA,264,NA,NA,1121,NA,396,396,NA,4,33
11429,"1,2-Butanediol",90.12,C4H10O2,"InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3",CCC(CO)O,BMRWNKZVCUKKSR-UHFFFAOYSA-N,10,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
11439,Succinimide,99.09,C4H5NO2,"InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)",C1CC(=O)NC1=O,KZNICNPSHKQLFF-UHFFFAOYSA-N,11,-1,13,NA,NA,NA,NA,6,NA,NA,855,NA,NA,NA,NA,394,NA,NA,2,19
11444,beta-Alanyl-3-methyl-L-histidine,240.26,C10H16N4O3,"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)",CN1C=NC=C1CC(C(=O)O)NC(=O)CCN,MYYIAHXIVFADCU-UHFFFAOYSA-N,2,-4,2,NA,NA,1,NA,1,NA,NA,179,NA,NA,90,NA,90,NA,NA,3,4
11449,"2,3-Octanedione",142.2,C8H14O2,"InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3",CCCCCC(=O)C(=O)C,XCBBNTFYSLADTO-UHFFFAOYSA-N,10,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11458,6-O-beta-D-Galactopyranosyl-D-galactose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-ZZFZYMBESA-N,8,-4.7,2,NA,2,6,NA,6,NA,NA,131,NA,131,393,NA,393,NA,NA,4,16
11460,3'-Methoxyacetophenone,150.17,C9H10O2,"InChI=1S/C9H10O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-6H,1-2H3",CC(=O)C1=CC(=CC=C1)OC,BAYUSCHCCGXLAY-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11463,Terpinolene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3",CC1=CCC(=C(C)C)CC1,MOYAFQVGZZPNRA-UHFFFAOYSA-N,15,2.8,3,NA,NA,1,NA,NA,NA,NA,215,NA,NA,72,NA,NA,NA,NA,2,4
11487,Diphenylamine,169.22,C12H11N,"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H",C1=CC=C(C=C1)NC2=CC=CC=C2,DMBHHRLKUKUOEG-UHFFFAOYSA-N,16,3.5,2,NA,1,1,NA,3,NA,NA,127,NA,64,64,NA,191,NA,NA,4,7
11492,m-Tyramine,137.18,C8H11NO,"InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2",C1=CC(=CC(=C1)O)CCN,GHFGJTVYMNRGBY-UHFFFAOYSA-N,11,0.9,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,162,NA,NA,81,NA,2,3
11495,"3,4-Dichlorophenoxyacetic acid",221.03,C8H6Cl2O3,"InChI=1S/C8H6Cl2O3/c9-6-2-1-5(3-7(6)10)13-4-8(11)12/h1-3H,4H2,(H,11,12)",C1=CC(=C(C=C1OCC(=O)O)Cl)Cl,SNYRXHULAWEECU-UHFFFAOYSA-N,7,2.8,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
11502,Stilbene,180.24,C14H12,InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H,C1=CC=C(C=C1)C=CC2=CC=CC=C2,PJANXHGTPQOBST-UHFFFAOYSA-N,6,4.8,43,5,3,8,NA,33,NA,NA,2405,280,168,447,NA,1845,NA,NA,5,92
11503,N-Methylphenethylamine,135.21,C9H13N,"InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3",CNCCC1=CC=CC=C1,SASNBVQSOZSTPD-UHFFFAOYSA-N,10,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
11554,"Methanol, (methyl-ONN-azoxy)-",90.08,C2H6N2O2,"InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3",C[N+](=NCO)[O-],BJNBRIBHKLJMAG-UHFFFAOYSA-N,11,-0.8,9,14,NA,1,NA,21,13,NA,569,885,NA,63,NA,1328,822,NA,5,58
11569,3-Methoxybenzaldehyde,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3",COC1=CC=CC(=C1)C=O,WMPDAIZRQDCGFH-UHFFFAOYSA-N,10,1.8,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
11574,1-Methylcyclohexene,96.17,C7H12,"InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3",CC1=CCCCC1,CTMHWPIWNRWQEG-UHFFFAOYSA-N,9,2.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
11575,Iodobenzene,204.01,C6H5I,InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)I,SNHMUERNLJLMHN-UHFFFAOYSA-N,11,3.2,NA,NA,NA,6,NA,3,1,NA,NA,NA,NA,454,NA,227,76,NA,3,10
11579,Levulinic acid,116.11,C5H8O3,"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)",CC(=O)CCC(=O)O,JOOXCMJARBKPKM-UHFFFAOYSA-N,13,-0.5,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
11583,2-Hexanone,100.16,C6H12O,"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3",CCCCC(=O)C,QQZOPKMRPOGIEB-UHFFFAOYSA-N,13,1.4,NA,2,NA,NA,NA,1,NA,NA,NA,138,NA,NA,NA,69,NA,NA,2,3
11587,"1,4-Pentadiene",68.12,C5H8,"InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2",C=CCC=C,QYZLKGVUSQXAMU-UHFFFAOYSA-N,7,2.5,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
11592,"2,5-Dimethylhexane",114.23,C8H18,"InChI=1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3",CC(C)CCC(C)C,UWNADWZGEHDQAB-UHFFFAOYSA-N,7,4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
11605,"1,3-Cyclohexadiene",80.13,C6H8,"InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2",C1CC=CC=C1,MGNZXYYWBUKAII-UHFFFAOYSA-N,8,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
11606,"Methanol, (methyl-ONN-azoxy)-, acetate (ester)",132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3",CC(=O)OCN=[N+](C)[O-],BELPJCDYWUCHKF-UHFFFAOYSA-N,11,-0.3,5,NA,NA,NA,NA,3,NA,NA,320,NA,NA,NA,NA,192,NA,NA,2,8
11610,1-Heptene,98.19,C7H14,"InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3",CCCCCC=C,ZGEGCLOFRBLKSE-UHFFFAOYSA-N,11,4,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
11617,Diallyl sulfide,114.21,C6H10S,"InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2",C=CCSCC=C,UBJVUCKUDDKUJF-UHFFFAOYSA-N,13,2.2,1,NA,NA,3,NA,3,1,NA,62,NA,NA,186,NA,186,62,NA,4,8
11618,Oxepane,100.16,C6H12O,InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2,C1CCCOCC1,UHHKSVZZTYJVEG-UHFFFAOYSA-N,7,1.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
11638,Fluoromethane,34.033,CH3F,InChI=1S/CH3F/c1-2/h1H3,CF,NBVXSUQYWXRMNV-UHFFFAOYSA-N,9,0.6,2,NA,NA,NA,NA,NA,NA,NA,120,NA,NA,NA,NA,NA,NA,NA,1,2
11642,Vinylamine,43.07,C2H5N,"InChI=1S/C2H5N/c1-2-3/h2H,1,3H2",C=CN,UYMKPFRHYYNDTL-UHFFFAOYSA-N,10,0.2,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
11645,Dimethylmercury,230.66,C2H6Hg,InChI=1S/2CH3.Hg/h2*1H3;,C[Hg]C,ATZBPOVXVPIOMR-UHFFFAOYSA-N,12,NULL,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
11668,Ethanesulfonic acid,110.13,C2H6O3S,"InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)",CCS(=O)(=O)O,CCIVGXIOQKPBKL-UHFFFAOYSA-N,8,-0.5,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,NA,NA,NA,2,2
11671,2-Hydroxyisobutyric acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)",CC(C)(C(=O)O)O,BWLBGMIXKSTLSX-UHFFFAOYSA-N,11,-0.4,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
11683,Megestrol acetate,384.5,C24H32O4,"InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1",CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,RQZAXGRLVPAYTJ-GQFGMJRRSA-N,15,3.1,5,4,NA,2,NA,2,NA,NA,278,222,NA,111,NA,111,NA,NA,4,13
11684,"2,2-Dimethylbutyric acid",116.16,C6H12O2,"InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)",CCC(C)(C)C(=O)O,VUAXHMVRKOTJKP-UHFFFAOYSA-N,10,1.5,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
11723,"N,N-Dimethylethylamine",73.14,C4H11N,"InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3",CCN(C)C,DAZXVJBJRMWXJP-UHFFFAOYSA-N,13,0.7,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
11724,Methyl nitrate,77.04,CH3NO3,InChI=1S/CH3NO3/c1-5-2(3)4/h1H3,CO[N+](=O)[O-],LRMHVVPPGGOAJQ-UHFFFAOYSA-N,7,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
11734,2-Chloropropionic acid,108.52,C3H5ClO2,"InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)",CC(C(=O)O)Cl,GAWAYYRQGQZKCR-UHFFFAOYSA-N,11,0.8,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,164,82,NA,2,3
11748,Methyl pyruvate,102.09,C4H6O3,InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3,CC(=O)C(=O)OC,CWKLZLBVOJRSOM-UHFFFAOYSA-N,11,0,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,1,2
11756,Ethylmalonic acid,132.11,C5H8O4,"InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)",CCC(C(=O)O)C(=O)O,UKFXDFUAPNAMPJ-UHFFFAOYSA-N,9,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
11762,"1,1'-Bi-2-naphthol",286.3,C20H14O2,"InChI=1S/C20H14O2/c21-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)O)O,PPTXVXKCQZKFBN-UHFFFAOYSA-N,9,5.3,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
11776,Triphenylphosphine,262.3,C18H15P,InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,RIOQSEWOXXDEQQ-UHFFFAOYSA-N,12,4.6,7,2,NA,9,NA,27,NA,NA,438,123,NA,563,NA,1688,NA,NA,4,45
11787,4-Chloro-1-naphthol,178.61,C10H7ClO,"InChI=1S/C10H7ClO/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H",C1=CC=C2C(=C1)C(=CC=C2Cl)O,LVSPDZAGCBEQAV-UHFFFAOYSA-N,8,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
11790,alpha-Naphthoflavone,272.3,C19H12O2,InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H,C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3,VFMMPHCGEFXGIP-UHFFFAOYSA-N,10,4.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,118,NA,NA,1,2
11801,Dansyl chloride,269.75,C12H12ClNO2S,"InChI=1S/C12H12ClNO2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)Cl,XPDXVDYUQZHFPV-UHFFFAOYSA-N,9,3.5,2,1,1,4,NA,5,NA,NA,126,63,63,251,NA,314,NA,NA,5,13
11811,3-Hydroxy-L-kynurenine,224.21,C10H12N2O4,"InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1",C1=CC(=C(C(=C1)O)N)C(=O)C[C@@H](C(=O)O)N,VCKPUUFAIGNJHC-LURJTMIESA-N,10,-2.5,2,NA,3,3,NA,6,NA,NA,157,NA,235,235,NA,470,NA,NA,4,14
11824,Toyocamycin,291.26,C12H13N5O4,"InChI=1S/C12H13N5O4/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(20)8(19)6(3-18)21-12/h2,4,6,8-9,12,18-20H,3H2,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1",C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N,XOKJUSAYZUAMGJ-WOUKDFQISA-N,10,-1.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
11833,4-Methylcoumarin,160.17,C10H8O2,"InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3",CC1=CC(=O)OC2=CC=CC=C12,PSGQCCSGKGJLRL-UHFFFAOYSA-N,10,2.3,2,1,NA,2,NA,12,NA,1,127,64,NA,127,NA,762,NA,64,5,18
11841,3-Acetoxyindole,175.18,C10H9NO2,"InChI=1S/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3",CC(=O)OC1=CNC2=CC=CC=C21,JBOPQACSHPPKEP-UHFFFAOYSA-N,11,2,2,NA,NA,NA,NA,1,NA,NA,155,NA,NA,NA,NA,77,NA,NA,2,3
11850,Galactitol,182.17,C6H14O6,"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-",C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O,FBPFZTCFMRRESA-GUCUJZIJSA-N,11,-3.1,6,1,NA,NA,NA,NA,NA,NA,373,62,NA,NA,NA,NA,NA,NA,2,7
11855,Pentachlorobenzene,250.3,C6HCl5,InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,CEOCDNVZRAIOQZ-UHFFFAOYSA-N,15,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
11862,"2,4,6-Triiodophenol",471.8,C6H3I3O,"InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H",C1=C(C=C(C(=C1I)O)I)I,VAPDZNUFNKUROY-UHFFFAOYSA-N,11,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
11865,2-Nitrofuran,113.07,C4H3NO3,InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H,C1=COC(=C1)[N+](=O)[O-],FUBFWTUFPGFHOJ-UHFFFAOYSA-N,6,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
11872,"2,6-Dinitro-p-cresol",198.13,C7H6N2O5,"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)7(10)6(3-4)9(13)14/h2-3,10H,1H3",CC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-],HOYRZHJJAHRMLL-UHFFFAOYSA-N,11,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11873,"3,5-Dinitrosalicylic acid",228.12,C7H4N2O7,"InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)",C1=C(C=C(C(=C1C(=O)O)O)[N+](=O)[O-])[N+](=O)[O-],LWFUFLREGJMOIZ-UHFFFAOYSA-N,9,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
11915,Benzoylformic acid,150.13,C8H6O3,"InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)",C1=CC=C(C=C1)C(=O)C(=O)O,FAQJJMHZNSSFSM-UHFFFAOYSA-N,10,1.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
11918,"1,1-Diphenylethane",182.26,C14H14,"InChI=1S/C14H14/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3",CC(C1=CC=CC=C1)C2=CC=CC=C2,BSZXAFXFTLXUFV-UHFFFAOYSA-N,6,3.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
11928,2-Chloroquinoline,163.6,C9H6ClN,InChI=1S/C9H6ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,C1=CC=C2C(=C1)C=CC(=N2)Cl,OFUFXTHGZWIDDB-UHFFFAOYSA-N,9,2.7,2,NA,NA,1,NA,NA,NA,NA,159,NA,NA,79,NA,NA,NA,NA,2,3
11937,2-Aminoanthracene,193.24,C14H11N,"InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2",C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N,YCSBALJAGZKWFF-UHFFFAOYSA-N,13,3.5,1,1,NA,NA,NA,NA,NA,NA,68,68,NA,NA,NA,NA,NA,NA,2,2
11954,N-Methylbenzamide,135.16,C8H9NO,"InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)",CNC(=O)C1=CC=CC=C1,NCCHARWOCKOHIH-UHFFFAOYSA-N,11,0.9,NA,NA,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,2,2
11955,Benzohydrazide,136.15,C7H8N2O,"InChI=1S/C7H8N2O/c8-9-7(10)6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",C1=CC=C(C=C1)C(=O)NN,WARCRYXKINZHGQ-UHFFFAOYSA-N,12,0.2,3,NA,NA,2,NA,NA,NA,NA,224,NA,NA,149,NA,NA,NA,NA,2,5
11985,2-Hydroxybenzimidazole,134.14,C7H6N2O,"InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",C1=CC=C2C(=C1)NC(=O)N2,SILNNFMWIMZVEQ-UHFFFAOYSA-N,9,1.1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
12009,1-Methyluracil,126.11,C5H6N2O2,"InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)",CN1C=CC(=O)NC1=O,XBCXJKGHPABGSD-UHFFFAOYSA-N,8,-1.2,2,NA,NA,NA,NA,1,NA,NA,137,NA,NA,NA,NA,69,NA,NA,2,3
12012,Citraconic anhydride,112.08,C5H4O3,"InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h2H,1H3",CC1=CC(=O)OC1=O,AYKYXWQEBUNJCN-UHFFFAOYSA-N,10,0.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,74,NA,148,NA,NA,2,3
12022,Diethylmethylamine,87.16,C5H13N,"InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3",CCN(C)CC,GNVRJGIVDSQCOP-UHFFFAOYSA-N,8,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
12025,2-Pyrrolidinone,85.1,C4H7NO,"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)",C1CC(=O)NC1,HNJBEVLQSNELDL-UHFFFAOYSA-N,13,-0.8,16,7,NA,NA,NA,2,NA,NA,1027,449,NA,NA,NA,128,NA,NA,3,25
12032,2-Amino-5-nitrobenzoic acid,182.13,C7H6N2O4,"InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)",C1=CC(=C(C=C1[N+](=O)[O-])C(=O)O)N,RUCHWTKMOWXHLU-UHFFFAOYSA-N,8,1.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
12035,Acetylcysteine,163.2,C5H9NO3S,"InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1",CC(=O)N[C@@H](CS)C(=O)O,PWKSKIMOESPYIA-BYPYZUCNSA-N,15,0.4,197,44,24,212,2,382,26,3,7402,1653,902,7966,75,14354,977,113,8,890
12039,Chorismic acid,226.18,C10H10O6,"InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O,WTFXTQVDAKGDEY-HTQZYQBOSA-N,8,0.2,1,NA,NA,1,NA,2,NA,NA,65,NA,NA,65,NA,131,NA,NA,3,4
12041,Ethyl pyruvate,116.11,C5H8O3,"InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3",CCOC(=O)C(=O)C,XXRCUYVCPSWGCC-UHFFFAOYSA-N,12,0.4,4,1,2,9,NA,12,NA,NA,248,62,124,558,NA,744,NA,NA,5,28
12057,Benzenesulfinic acid,142.18,C6H6O2S,"InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)",C1=CC=C(C=C1)S(=O)O,JEHKKBHWRAXMCH-UHFFFAOYSA-N,6,0.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12092,4-(Dimethylamino)benzoic acid,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)",CN(C)C1=CC=C(C=C1)C(=O)O,YDIYEOMDOWUDTJ-UHFFFAOYSA-N,10,1.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
12111,"4,4'-Methylenediphenol",200.23,C13H12O2,"InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2",C1=CC(=CC=C1CC2=CC=C(C=C2)O)O,PXKLMJQFEQBVLD-UHFFFAOYSA-N,14,2.9,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
12122,3-Hydroxyphenylacetic acid,152.15,C8H8O3,"InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)",C1=CC(=CC(=C1)O)CC(=O)O,FVMDYYGIDFPZAX-UHFFFAOYSA-N,12,0.9,NA,NA,NA,1,NA,1,2,1,NA,NA,NA,76,NA,76,153,76,4,5
12136,Benzyl carbamate,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)",C1=CC=C(C=C1)COC(=O)N,PUJDIJCNWFYVJX-UHFFFAOYSA-N,8,1.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
12176,Ethyl glycinate,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3",CCOC(=O)CN,NTNZTEQNFHNYBC-UHFFFAOYSA-N,7,-0.4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
12192,Ethyl diazoacetate,114.1,C4H6N2O2,"InChI=1S/C4H6N2O2/c1-2-8-4(7)3-6-5/h3H,2H2,1H3",CCOC(=O)C=[N+]=[N-],YVPJCJLMRRTDMQ-UHFFFAOYSA-N,9,0.7,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
12222,2-Propynal,54.05,C3H2O,"InChI=1S/C3H2O/c1-2-3-4/h1,3H",C#CC=O,IJNJLGFTSIAHEA-UHFFFAOYSA-N,10,0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
12232,Dimethyl disulfide,94.2,C2H6S2,InChI=1S/C2H6S2/c1-3-4-2/h1-2H3,CSSC,WQOXQRCZOLPYPM-UHFFFAOYSA-N,15,1.8,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,65,NA,196,NA,NA,2,4
12233,"3,3-Dimethyl-1-butanol",102.17,C6H14O,"InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3",CC(C)(C)CCO,DUXCSEISVMREAX-UHFFFAOYSA-N,10,1.6,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
12250,1-Methoxy-2-methylpropane,88.15,C5H12O,"InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3",CC(C)COC,ZYVYEJXMYBUCMN-UHFFFAOYSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
12254,Ethylurea,88.11,C3H8N2O,"InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)",CCNC(=O)N,RYECOJGRJDOGPP-UHFFFAOYSA-N,14,-0.7,3,2,2,4,NA,8,2,NA,137,91,91,182,NA,365,91,NA,6,21
12265,"2,5-Dimethyl-1H-pyrrole",95.14,C6H9N,"InChI=1S/C6H9N/c1-5-3-4-6(2)7-5/h3-4,7H,1-2H3",CC1=CC=C(N1)C,PAPNRQCYSFBWDI-UHFFFAOYSA-N,12,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
12283,6-Methyluracil,126.11,C5H6N2O2,"InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)",CC1=CC(=O)NC(=O)N1,SHVCSCWHWMSGTE-UHFFFAOYSA-N,13,-0.8,7,NA,NA,NA,NA,2,NA,NA,536,NA,NA,NA,NA,153,NA,NA,2,9
12284,3-Methylglutaric acid,146.14,C6H10O4,"InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)",CC(CC(=O)O)CC(=O)O,XJMMNTGIMDZPMU-UHFFFAOYSA-N,9,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
12286,3-Bromopyridine,158,C5H4BrN,InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H,C1=CC(=CN=C1)Br,NYPYPOZNGOXYSU-UHFFFAOYSA-N,7,1.6,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
12290,4-Hydroxypyridine,95.1,C5H5NO,"InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)",C1=CNC=CC1=O,GCNTZFIIOFTKIY-UHFFFAOYSA-N,11,-1.3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
12291,N-Methylpiperidine,99.17,C6H13N,"InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3",CN1CCCCC1,PAMIQIKDUOTOBW-UHFFFAOYSA-N,9,1.3,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
12298,Pentanamide,101.15,C5H11NO,"InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7)",CCCCC(=O)N,IPWFJLQDVFKJDU-UHFFFAOYSA-N,10,0.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
12348,Pentyl acetate,130.18,C7H14O2,"InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3",CCCCCOC(=O)C,PGMYKACGEOXYJE-UHFFFAOYSA-N,15,1.9,4,3,NA,3,NA,NA,1,NA,287,215,NA,215,NA,NA,72,NA,4,11
12374,"Hexane-1,6-diol",118.17,C6H14O2,"InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2",C(CCCO)CCO,XXMIOPMDWAUFGU-UHFFFAOYSA-N,13,0.3,1,NA,NA,NA,NA,3,NA,NA,76,NA,NA,NA,NA,229,NA,NA,2,4
12388,Tridecane,184.36,C13H28,"InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3",CCCCCCCCCCCCC,IIYFAKIEWZDVMP-UHFFFAOYSA-N,13,6.6,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
12389,Tetradecane,198.39,C14H30,"InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3",CCCCCCCCCCCCCC,BGHCVCJVXZWKCC-UHFFFAOYSA-N,13,7.2,2,NA,NA,1,NA,1,NA,NA,145,NA,NA,73,NA,73,NA,NA,3,4
12391,Pentadecane,212.41,C15H32,"InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3",CCCCCCCCCCCCCCC,YCOZIPAWZNQLMR-UHFFFAOYSA-N,15,7.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
12401,Nonadecane,268.5,C19H40,"InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3",CCCCCCCCCCCCCCCCCCC,LQERIDTXQFOHKA-UHFFFAOYSA-N,12,9.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
12403,Heneicosane,296.6,C21H44,"InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3",CCCCCCCCCCCCCCCCCCCCC,FNAZRRHPUDJQCJ-UHFFFAOYSA-N,10,11,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
12438,2-Sulfobenzoic acid,202.19,C7H6O5S,"InChI=1S/C7H6O5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)",C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)O,ZMPRRFPMMJQXPP-UHFFFAOYSA-N,6,0.2,1,NA,1,NA,NA,1,1,NA,89,NA,89,NA,NA,89,89,NA,4,4
12446,"3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,4,6-trimethyl-, diethyl ester",267.32,C14H21NO4,"InChI=1S/C14H21NO4/c1-6-18-13(16)11-8(3)12(14(17)19-7-2)10(5)15-9(11)4/h8,15H,6-7H2,1-5H3",CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C,CDVAIHNNWWJFJW-UHFFFAOYSA-N,8,2.2,1,NA,NA,2,NA,3,NA,NA,65,NA,NA,130,NA,196,NA,NA,3,6
12448,"4-[(4-Aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline",301.4,C20H19N3,"InChI=1S/C20H19N3/c1-13-12-16(6-11-19(13)23)20(14-2-7-17(21)8-3-14)15-4-9-18(22)10-5-15/h2-12,23H,21-22H2,1H3",CC1=CC(=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N)C=CC1=N,YDCMWLQSPFTWCS-UHFFFAOYSA-N,14,3.7,3,NA,NA,NA,NA,1,1,NA,175,NA,NA,NA,NA,58,58,NA,3,5
12454,Sordinol,401,C22H25ClN2OS,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2",C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,WFPIAZLQTJBIFN-UHFFFAOYSA-N,7,4.3,3,2,NA,1,NA,NA,2,NA,213,142,NA,71,NA,NA,142,NA,4,8
12462,"1,2,3-Trimethoxybenzene",168.19,C9H12O3,"InChI=1S/C9H12O3/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3",COC1=C(C(=CC=C1)OC)OC,CRUILBNAQILVHZ-UHFFFAOYSA-N,9,1.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
12472,"1,1-Diethylurea",116.16,C5H12N2O,"InChI=1S/C5H12N2O/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3,(H2,6,8)",CCN(CC)C(=O)N,TUMNHQRORINJKE-UHFFFAOYSA-N,9,-0.2,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
12473,Pyrrole-2-carboxylic acid,111.1,C5H5NO2,"InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)",C1=CNC(=C1)C(=O)O,WRHZVMBBRYBTKZ-UHFFFAOYSA-N,11,0.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
12490,4-Hydroxyisophthalic acid,182.13,C8H6O5,"InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)",C1=CC(=C(C=C1C(=O)O)C(=O)O)O,BCEQKAQCUWUNML-UHFFFAOYSA-N,8,1.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,86,NA,172,NA,NA,2,3
12519,Phenylphosphine,110.09,C6H7P,"InChI=1S/C6H7P/c7-6-4-2-1-3-5-6/h1-5H,7H2",C1=CC=C(C=C1)P,RPGWZZNNEUHDAQ-UHFFFAOYSA-N,9,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
12524,Succinaldehyde,86.09,C4H6O2,"InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2",C(CC=O)C=O,PCSMJKASWLYICJ-UHFFFAOYSA-N,7,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
12528,Butyl ethyl sulfide,118.24,C6H14S,"InChI=1S/C6H14S/c1-3-5-6-7-4-2/h3-6H2,1-2H3",CCCCSCC,XJIRSLHMKBUGMR-UHFFFAOYSA-N,8,2.5,1,NA,NA,1,NA,5,NA,NA,82,NA,NA,82,NA,410,NA,NA,3,7
12531,Tetradecyl acetate,256.42,C16H32O2,"InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3",CCCCCCCCCCCCCCOC(=O)C,IOUUIFSIQMVYKP-UHFFFAOYSA-N,10,6.7,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
12533,Octadecanal,268.5,C18H36O,"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3",CCCCCCCCCCCCCCCCCC=O,FWWQKRXKHIRPJY-UHFFFAOYSA-N,9,8.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
12544,Glycochenodeoxycholic acid,449.6,C26H43NO5,"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1",C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,GHCZAUBVMUEKKP-GYPHWSFCSA-N,10,4.3,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,NA,NA,NA,NA,NA,1,2
12545,Apocodeine,281.3,C18H19NO2,"InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1",CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)OC)O,DZUOQMBJJSBONO-CQSZACIVSA-N,9,2.6,NA,NA,NA,4,NA,1,1,NA,NA,NA,NA,339,NA,85,85,NA,3,6
12550,Antimycin A1,548.6,C28H40N2O9,"InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)",CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C,UIFFUZWRFRDZJC-UHFFFAOYSA-N,10,5.3,11,3,2,11,1,29,4,NA,616,168,112,616,56,1625,224,NA,7,61
12552,Ethylbenzhydramine,283.4,C19H25NO,"InChI=1S/C19H25NO/c1-3-20(4-2)15-16-21-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3",CCN(CC)CCOC(C1=CC=CC=C1)C2=CC=CC=C2,YJBNEIXMFLQJPC-UHFFFAOYSA-N,5,4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
12558,Pyrrolizidine,111.18,C7H13N,"InChI=1S/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2",C1CC2CCCN2C1,ADRDEXBBJTUCND-UHFFFAOYSA-N,6,1.3,4,1,NA,NA,NA,NA,NA,NA,285,71,NA,NA,NA,NA,NA,NA,2,5
12560,Erythromycin,733.9,C37H67NO13,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,ULGZDMOVFRHVEP-RWJQBGPGSA-N,16,2.7,8,6,1,4,1,3,NA,NA,318,238,40,159,40,119,NA,NA,6,23
12575,3-Hydroxy-4-methoxybenzoic acid,168.15,C8H8O4,"InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)",COC1=C(C=C(C=C1)C(=O)O)O,LBKFGYZQBSGRHY-UHFFFAOYSA-N,10,1.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,2,2
12586,"1,3-Dioxolane",74.08,C3H6O2,InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2,C1COCO1,WNXJIVFYUVYPPR-UHFFFAOYSA-N,11,-0.4,2,NA,NA,NA,NA,2,NA,NA,142,NA,NA,NA,NA,142,NA,NA,2,4
12587,4-Methylpentanoic acid,116.16,C6H12O2,"InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)",CC(C)CCC(=O)O,FGKJLKRYENPLQH-UHFFFAOYSA-N,12,1.4,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,79,NA,NA,3,3
12592,Tetracosane,338.7,C24H50,"InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCC,POOSGDOYLQNASK-UHFFFAOYSA-N,11,12.6,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
12594,Dehydroepiandrosterone sulfate,368.5,C19H28O5S,"InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C,CZWCKYRVOZZJNM-USOAJAOKSA-N,14,2.8,76,54,3,3,1,25,1,NA,3425,2434,135,135,45,1127,45,NA,7,163
12597,Isosorbide,146.14,C6H10O4,"InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1",C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O,KLDXJTOLSGUMSJ-JGWLITMVSA-N,12,-1.4,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
12598,Butaperazine,409.6,C24H31N3OS,"InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3",CCCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C,DVLBYTMYSMAKHP-UHFFFAOYSA-N,13,5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
12599,2'-Deoxyadenosine-5'-monophosphate,331.22,C10H14N5O6P,"InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O,KHWCHTKSEGGWEX-RRKCRQDMSA-N,9,-2.2,1,NA,NA,NA,NA,2,NA,NA,67,NA,NA,NA,NA,134,NA,NA,2,3
12602,Thozalinone,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c1-13(2)11-12-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,1-2H3",CN(C)C1=NC(=O)C(O1)C2=CC=CC=C2,JJSHYECKYLDYAR-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
12647,L-Homoserine,119.12,C4H9NO3,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1",C(CO)[C@@H](C(=O)O)N,UKAUYVFTDYCKQA-VKHMYHEASA-N,10,-4.4,1,1,NA,NA,NA,1,NA,NA,68,68,NA,NA,NA,68,NA,NA,3,3
12660,Nitrosoguanidine,88.07,CH4N4O,"InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)",C(=NN=O)(N)N,WTLKTXIHIHFSGU-UHFFFAOYSA-N,8,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
12665,2-Piperidone,99.13,C5H9NO,"InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)",C1CCNC(=O)C1,XUWHAWMETYGRKB-UHFFFAOYSA-N,10,-0.5,4,NA,NA,NA,NA,2,NA,NA,284,NA,NA,NA,NA,142,NA,NA,2,6
12675,Dodecafluoropentane,288.03,C5F12,"InChI=1S/C5F12/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)17",C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,NJCBUSHGCBERSK-UHFFFAOYSA-N,12,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
12687,Carboxymethyl-dodecyl-dimethylazanium,272.45,C16H34NO2,"InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19/h4-15H2,1-3H3/p+1",CCCCCCCCCCCC[N+](C)(C)CC(=O)O,DVEKCXOJTLDBFE-UHFFFAOYSA-O,6,5.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
12699,N-Nitroso-N-methylurea,103.08,C2H5N3O2,"InChI=1S/C2H5N3O2/c1-5(4-7)2(3)6/h1H3,(H2,3,6)",CN(C(=O)N)N=O,ZRKWMRDKSOPRRS-UHFFFAOYSA-N,13,0,1,NA,2,NA,NA,31,NA,NA,50,NA,99,NA,NA,1542,NA,NA,3,34
12704,Methyl diethyldithiocarbamate,163.3,C6H13NS2,"InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3",CCN(CC)C(=S)SC,JYRXPFCUABYLPD-UHFFFAOYSA-N,8,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
12748,4-Methylthiazole,99.16,C4H5NS,"InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3",CC1=CSC=N1,QMHIMXFNBOYPND-UHFFFAOYSA-N,12,1,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
12749,2-Methylimidazole,82.1,C4H6N2,"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)",CC1=NC=CN1,LXBGSDVWAMZHDD-UHFFFAOYSA-N,14,0.2,2,NA,NA,1,NA,NA,NA,NA,147,NA,NA,96,NA,NA,NA,NA,2,3
12750,"1,2,3,6-Tetrahydropyridine",83.13,C5H9N,"InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2",C1CNCC=C1,FTAHXMZRJCZXDL-UHFFFAOYSA-N,7,0.5,5,1,NA,20,NA,7,15,NA,383,77,NA,1532,NA,536,1149,NA,5,48
12753,Pyridine-N-oxide,95.1,C5H5NO,InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H,C1=CC=[N+](C=C1)[O-],ILVXOBCQQYKLDS-UHFFFAOYSA-N,12,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
12755,1-Methyl-2-pyridone,109.13,C6H7NO,"InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3",CN1C=CC=CC1=O,DVVGIUUJYPYENY-UHFFFAOYSA-N,9,-0.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
12800,"1,3-Dimethyladamantane",164.29,C12H20,"InChI=1S/C12H20/c1-11-4-9-3-10(5-11)7-12(2,6-9)8-11/h9-10H,3-8H2,1-2H3",CC12CC3CC(C1)CC(C3)(C2)C,CWNOIUTVJRWADX-UHFFFAOYSA-N,6,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12813,gamma-Decalactone,170.25,C10H18O2,"InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3",CCCCCCC1CCC(=O)O1,IFYYFLINQYPWGJ-UHFFFAOYSA-N,14,2.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
12819,2-Hydroxy-1-naphthaldehyde,172.18,C11H8O2,"InChI=1S/C11H8O2/c12-7-10-9-4-2-1-3-8(9)5-6-11(10)13/h1-7,13H",C1=CC=C2C(=C1)C=CC(=C2C=O)O,NTCCNERMXRIPTR-UHFFFAOYSA-N,11,2.8,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
12820,"1-(2,3-Dihydroxy-4-methoxyphenyl)ethanone",182.17,C9H10O4,"InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3",CC(=O)C1=C(C(=C(C=C1)OC)O)O,VCONERRCKOKCHE-UHFFFAOYSA-N,7,1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12835,5-Methoxytryptophol,191.23,C11H13NO2,"InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3",COC1=CC2=C(C=C1)NC=C2CCO,QLWKTGDEPLRFAT-UHFFFAOYSA-N,9,0.8,3,NA,NA,NA,NA,2,NA,NA,222,NA,NA,NA,NA,148,NA,NA,2,5
12855,2-Phenylbenzimidazole,194.23,C13H10N2,"InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,(H,14,15)",C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2,DWYHDSLIWMUSOO-UHFFFAOYSA-N,11,3.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
12856,"Benzothiazole, 2-(2-pyridyl)-",212.27,C12H8N2S,InChI=1S/C12H8N2S/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h1-8H,C1=CC=C2C(=C1)N=C(S2)C3=CC=CC=N3,XSWCYXIBEZMXMM-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
12877,Diphenyliodonium,281.11,C12H10I,InChI=1S/C12H10I/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H/q+1,C1=CC=C(C=C1)[I+]C2=CC=CC=C2,OZLBDYMWFAHSOQ-UHFFFAOYSA-N,6,4.3,3,1,NA,1,NA,2,1,NA,209,70,NA,70,NA,139,70,NA,5,8
12884,1-Phenylisatin,223.23,C14H9NO2,InChI=1S/C14H9NO2/c16-13-11-8-4-5-9-12(11)15(14(13)17)10-6-2-1-3-7-10/h1-9H,C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)C2=O,UWCPWBIMRYXUOU-UHFFFAOYSA-N,10,2.1,2,NA,NA,NA,NA,3,NA,NA,179,NA,NA,NA,NA,269,NA,NA,2,5
12888,"2,5-Diphenyl-1,3,4-oxadiazole",222.24,C14H10N2O,InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-16-14(17-13)12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)C2=NN=C(O2)C3=CC=CC=C3,DCJKUXYSYJBBRD-UHFFFAOYSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12921,Sterculic acid,294.5,C19H34O2,"InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)",CCCCCCCCC1=C(C1)CCCCCCCC(=O)O,PQRKPYLNZGDCFH-UHFFFAOYSA-N,13,5.8,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
12958,Dimethyl methylphosphonate,124.08,C3H9O3P,"InChI=1S/C3H9O3P/c1-5-7(3,4)6-2/h1-3H3",COP(=O)(C)OC,VONWDASPFIQPDY-UHFFFAOYSA-N,12,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
12961,2-Mercaptoacetamide,91.13,C2H5NOS,"InChI=1S/C2H5NOS/c3-2(4)1-5/h5H,1H2,(H2,3,4)",C(C(=O)N)S,GYXHHICIFZSKKZ-UHFFFAOYSA-N,9,-0.5,2,NA,NA,NA,NA,4,NA,NA,163,NA,NA,NA,NA,326,NA,NA,2,6
12967,1-Ethyl-1-nitrosourea,117.11,C3H7N3O2,"InChI=1S/C3H7N3O2/c1-2-6(5-8)3(4)7/h2H2,1H3,(H2,4,7)",CCN(C(=O)N)N=O,FUSGACRLAFQQRL-UHFFFAOYSA-N,14,0.2,2,1,1,2,NA,14,NA,NA,104,52,52,104,NA,728,NA,NA,5,20
12968,S-Ethyl dipropylthiocarbamate,189.32,C9H19NOS,"InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3",CCCN(CCC)C(=O)SCC,GUVLYNGULCJVDO-UHFFFAOYSA-N,15,3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
12980,Dimethyl acetylenedicarboxylate,142.11,C6H6O4,InChI=1S/C6H6O4/c1-9-5(7)3-4-6(8)10-2/h1-2H3,COC(=O)C#CC(=O)OC,VHILMKFSCRWWIJ-UHFFFAOYSA-N,12,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
13019,4-Hydroxybenzonitrile,119.12,C7H5NO,"InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",C1=CC(=CC=C1C#N)O,CVNOWLNNPYYEOH-UHFFFAOYSA-N,12,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
13035,"2,2,6,6-Tetramethylpiperidine",141.25,C9H19N,"InChI=1S/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H3",CC1(CCCC(N1)(C)C)C,RKMGAJGJIURJSJ-UHFFFAOYSA-N,9,2.1,5,2,NA,NA,NA,5,NA,NA,363,145,NA,NA,NA,363,NA,NA,3,12
13083,"7-Chloro-3,4-dihydro-2-(3-pyridyl)-1(2H)-naphthalenone",257.709,C15H12ClNO,"InChI=1S/C15H12ClNO/c16-12-5-3-10-4-6-13(15(18)14(10)8-12)11-2-1-7-17-9-11/h1-3,5,7-9,13H,4,6H2",C1CC2=C(C=C(C=C2)Cl)C(=O)C1C3=CN=CC=C3,RCBZARSYIFQZOX-UHFFFAOYSA-N,4,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
13101,"N-(1,3-Dimethylbutyl)-N'-phenyl-p-phenylenediamine",268.4,C18H24N2,"InChI=1S/C18H24N2/c1-14(2)13-15(3)19-17-9-11-18(12-10-17)20-16-7-5-4-6-8-16/h4-12,14-15,19-20H,13H2,1-3H3",CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,ZZMVLMVFYMGSMY-UHFFFAOYSA-N,14,5.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
13109,Levonorgestrel,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,WWYNJERNGUHSAO-XUDSTZEESA-N,16,3.3,4,1,1,NA,NA,2,2,NA,186,46,46,NA,NA,93,93,NA,5,10
13130,Methyl dihydrogen phosphate,112.02,CH5O4P,"InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)",COP(=O)(O)O,CAAULPUQFIIOTL-UHFFFAOYSA-N,11,-1.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
13139,Diethyl chlorophosphate,172.55,C4H10ClO3P,"InChI=1S/C4H10ClO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3",CCOP(=O)(OCC)Cl,LGTLXDJOAJDFLR-UHFFFAOYSA-N,10,1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
13162,8-Pentadecanone,226.4,C15H30O,"InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3",CCCCCCCC(=O)CCCCCCC,PQYGSSYFJIJDFK-UHFFFAOYSA-N,9,6.2,17,7,NA,3,NA,14,NA,NA,901,371,NA,159,NA,742,NA,NA,4,41
13165,2-Hydroxyethyl acrylate,116.11,C5H8O3,"InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2",C=CC(=O)OCCO,OMIGHNLMNHATMP-UHFFFAOYSA-N,16,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
13187,2-Nonanone,142.24,C9H18O,"InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3",CCCCCCCC(=O)C,VKCYHJWLYTUGCC-UHFFFAOYSA-N,12,3.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,229,NA,NA,1,3
13220,"2,2,6,6-Tetramethyl-4-piperidone",155.24,C9H17NO,"InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3",CC1(CC(=O)CC(N1)(C)C)C,JWUXJYZVKZKLTJ-UHFFFAOYSA-N,11,0.5,1,NA,NA,2,NA,1,1,NA,76,NA,NA,151,NA,76,76,NA,4,5
13223,"5-Norbornene-2,3-dicarboxylic anhydride",164.16,C9H8O3,"InChI=1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2",C1C2C=CC1C3C2C(=O)OC3=O,KNDQHSIWLOJIGP-UHFFFAOYSA-N,10,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
13235,1-Adamantanecarboxylic acid,180.24,C11H16O2,"InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)",C1C2CC3CC1CC(C2)(C3)C(=O)O,JIMXXGFJRDUSRO-UHFFFAOYSA-N,8,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
13243,4-Nitrophenyl acetate,181.15,C8H7NO4,"InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3",CC(=O)OC1=CC=C(C=C1)[N+](=O)[O-],QAUUDNIGJSLPSX-UHFFFAOYSA-N,11,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
13247,1-Naphthyl acetate,186.21,C12H10O2,"InChI=1S/C12H10O2/c1-9(13)14-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3",CC(=O)OC1=CC=CC2=CC=CC=C21,VGKONPUVOVVNSU-UHFFFAOYSA-N,9,2.8,2,NA,NA,NA,NA,NA,NA,NA,118,NA,NA,NA,NA,NA,NA,NA,1,2
13250,Ethyl gallate,198.17,C9H10O5,"InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3",CCOC(=O)C1=CC(=C(C(=C1)O)O)O,VFPFQHQNJCMNBZ-UHFFFAOYSA-N,11,1.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,212,NA,NA,1,3
13268,Fluorodopan,249.67,C9H13ClFN3O2,"InChI=1S/C9H13ClFN3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)",CC1=C(C(=O)NC(=O)N1)N(CCF)CCCl,ODACNRQBNVVGAI-UHFFFAOYSA-N,7,0.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
13269,2-(2-Hydroxyphenyl)benzoxazole,211.22,C13H9NO2,"InChI=1S/C13H9NO2/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H",C1=CC=C(C(=C1)C2=NC3=CC=CC=C3O2)O,GHGZVWOTJDLREY-UHFFFAOYSA-N,9,3.1,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
13289,Ethyl N-acetyl-L-tyrosinate,251.28,C13H17NO4,"InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/t12-/m0/s1",CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,SKAWDTAMLOJQNK-LBPRGKRZSA-N,6,0.7,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
13297,Sudan I,248.28,C16H12N2O,"InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H",C1=CC=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O,MRQIXHXHHPWVIL-UHFFFAOYSA-N,14,4.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,2,2
13314,Lormetazepam,335.2,C16H12Cl2N2O2,"InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3",CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl,FJIKWRGCXUCUIG-UHFFFAOYSA-N,12,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,1,1
13327,Clostebol acetate,364.9,C21H29ClO3,"InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1",CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Cl)C,XYGMEFJSKQEBTO-KUJXMBTLSA-N,9,4.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
13331,Dipipanone,349.5,C24H31NO,"InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3",CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3,SVDHSZFEQYXRDC-UHFFFAOYSA-N,6,4.8,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
13333,Anisopirol,358.4,C21H27FN2O2,"InChI=1S/C21H27FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11,20,25H,4,6,12-16H2,1H3",COC1=CC=CC=C1N2CCN(CC2)CCCC(C3=CC=C(C=C3)F)O,LCZRXFYSMJIDQQ-UHFFFAOYSA-N,8,3.5,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
13342,Vinblastine,811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-CFWMRBGOSA-N,16,3.7,13,3,NA,5,NA,14,1,NA,563,130,NA,217,NA,607,43,NA,5,36
13359,Ethyl L-cysteinate,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1",CCOC(=O)[C@H](CS)N,YVKSGVDJQXLXDV-BYPYZUCNSA-N,7,-0.1,32,28,NA,14,3,6,7,7,2028,1774,NA,887,190,380,444,444,7,97
13360,2-Hydroxyethyl methacrylate,130.139,C6H10O3,"InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3",CC(=C)C(=O)OCCO,WOBHKFSMXKNTIM-UHFFFAOYSA-N,15,0.5,1,1,NA,2,NA,2,1,NA,51,51,NA,103,NA,103,51,NA,5,7
13380,Dodecyldimethylphosphine oxide,246.37,C14H31OP,"InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3",CCCCCCCCCCCCP(=O)(C)C,SIDULKZCBGMXJL-UHFFFAOYSA-N,6,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
13387,1-Methyl-2-pyrrolidinone,99.13,C5H9NO,"InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3",CN1CCCC1=O,SECXISVLQFMRJM-UHFFFAOYSA-N,17,-0.5,7,1,NA,NA,NA,4,NA,NA,424,61,NA,NA,NA,242,NA,NA,3,12
13389,4-Pyridinecarboxaldehyde,107.11,C6H5NO,InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H,C1=CN=CC=C1C=O,BGUWFUQJCDRPTL-UHFFFAOYSA-N,9,0.4,3,NA,NA,NA,NA,NA,NA,NA,247,NA,NA,NA,NA,NA,NA,NA,1,3
13395,Picolinaldehyde oxime,122.12,C6H6N2O,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H",C1=CC=NC(=C1)C=NO,MTFJSAGADRTKCI-UHFFFAOYSA-N,5,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
13401,3-Hydroxypicolinic acid,139.11,C6H5NO3,"InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)",C1=CC(=C(N=C1)C(=O)O)O,BRARRAHGNDUELT-UHFFFAOYSA-N,9,1.3,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
13404,"2,4-Dichlorobenzaldehyde",175.01,C7H4Cl2O,InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H,C1=CC(=C(C=C1Cl)Cl)C=O,YSFBEAASFUWWHU-UHFFFAOYSA-N,10,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
13415,"1,2,4-Triethylbenzene",162.27,C12H18,"InChI=1S/C12H18/c1-4-10-7-8-11(5-2)12(6-3)9-10/h7-9H,4-6H2,1-3H3",CCC1=CC(=C(C=C1)CC)CC,WNLWIOJSURYFIB-UHFFFAOYSA-N,5,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
13439,2-Phenylbenzothiazole,211.28,C13H9NS,InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2,XBHOUXSGHYZCNH-UHFFFAOYSA-N,9,4.3,9,NA,NA,NA,NA,1,NA,NA,717,NA,NA,NA,NA,80,NA,NA,2,10
13505,Diphenoxylate,452.6,C30H32N2O2,"InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3",CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,HYPPXZBJBPSRLK-UHFFFAOYSA-N,15,5.7,NA,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,NA,NA,1,2
13507,"3-Hydroxy-4-((4-sulphonaphthyl)azo)naphthalene-2,7-disulphonic acid",538.5,C20H14N2O10S3,"InChI=1S/C20H14N2O10S3/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32)",C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O,IRPXADUBAQAOKL-UHFFFAOYSA-N,7,2.6,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,NA,NA,NA,1,2
13521,3-Aminopropyltriethoxysilane,221.37,C9H23NO3Si,"InChI=1S/C9H23NO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-10H2,1-3H3",CCO[Si](CCCN)(OCC)OCC,WYTZZXDRDKSJID-UHFFFAOYSA-N,12,NULL,3,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,3
13529,"1,1,1,3,3,3-Hexafluoro-2-propanol",168.04,C3H2F6O,"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H",C(C(F)(F)F)(C(F)(F)F)O,BYEAHWXPCBROCE-UHFFFAOYSA-N,12,1.7,47,2,1,3,NA,22,NA,1,2661,113,57,170,NA,1246,NA,57,6,76
13538,3-Cyanoalanine,114.1,C4H6N2O2,"InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)",C(C#N)C(C(=O)O)N,BXRLWGXPSRYJDZ-UHFFFAOYSA-N,7,-3.7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
13539,2-Hydroxypropyl methacrylate,144.17,C7H12O3,"InChI=1S/C7H12O3/c1-5(2)7(9)10-4-6(3)8/h6,8H,1,4H2,2-3H3",CC(COC(=O)C(=C)C)O,VHSHLMUCYSAUQU-UHFFFAOYSA-N,14,1,3,3,NA,1,NA,1,NA,NA,193,193,NA,64,NA,64,NA,NA,4,8
13540,2-[2-[2-[Bis(carboxymethyl)amino]ethoxy]ethyl-(carboxymethyl)amino]acetic acid,336.3,C12H20N2O9,"InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",C(COCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,SLVOVFVZZFUEAS-UHFFFAOYSA-N,5,-6,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
13542,N-Nitrosodibutylamine,158.24,C8H18N2O,"InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3",CCCCN(CCCC)N=O,YGJHZCLPZAZIHH-UHFFFAOYSA-N,14,2.6,1,NA,1,1,NA,1,NA,NA,68,NA,68,68,NA,68,NA,NA,4,4
13583,Dodecylamine,185.35,C12H27N,"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3",CCCCCCCCCCCCN,JRBPAEWTRLWTQC-UHFFFAOYSA-N,12,5.3,1,NA,NA,NA,1,1,NA,NA,73,NA,NA,NA,73,73,NA,NA,3,3
13588,2-Cyclopenten-1-one,82.1,C5H6O,"InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2",C1CC(=O)C=C1,BZKFMUIJRXWWQK-UHFFFAOYSA-N,11,0.5,9,1,NA,8,NA,25,NA,NA,554,62,NA,492,NA,1538,NA,NA,4,43
13591,N-Nitrosopyrrolidine,100.12,C4H8N2O,InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2,C1CCN(C1)N=O,WNYADZVDBIBLJJ-UHFFFAOYSA-N,14,-0.2,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
13594,2-Cyclohexen-1-one,96.13,C6H8O,"InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2",C1CC=CC(=O)C1,FWFSEYBSWVRWGL-UHFFFAOYSA-N,14,0.6,2,NA,NA,1,NA,1,NA,NA,147,NA,NA,74,NA,74,NA,NA,3,4
13597,N-Methylpyridinium,94.13,C6H8N,"InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1",C[N+]1=CC=CC=C1,PQBAWAQIRZIWIV-UHFFFAOYSA-N,7,1.5,3,NA,NA,17,NA,4,11,NA,221,NA,NA,1250,NA,294,809,NA,4,35
13624,2-Aminobenzimidazole,133.15,C7H7N3,"InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",C1=CC=C2C(=C1)NC(=N2)N,JWYUFVNJZUSCSM-UHFFFAOYSA-N,14,0.9,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
13625,2(3H)-Benzothiazolone,151.19,C7H5NOS,"InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",C1=CC=C2C(=C1)NC(=O)S2,YEDUAINPPJYDJZ-UHFFFAOYSA-N,11,1.8,3,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,NA,NA,NA,NA,NA,1,3
13650,3-Hydroxycoumarin,162.14,C9H6O3,"InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H",C1=CC=C2C(=C1)C=C(C(=O)O2)O,MJKVTPMWOKAVMS-UHFFFAOYSA-N,13,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
13651,4-Phenylpyridine,155.2,C11H9N,InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H,C1=CC=C(C=C1)C2=CC=NC=C2,JVZRCNQLWOELDU-UHFFFAOYSA-N,12,2.6,NA,NA,NA,5,1,1,4,NA,NA,NA,NA,398,86,86,319,NA,4,11
13662,N-Phenylmaleimide,173.17,C10H7NO2,InChI=1S/C10H7NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H,C1=CC=C(C=C1)N2C(=O)C=CC2=O,HIDBROSJWZYGSZ-UHFFFAOYSA-N,11,1.1,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
13664,"1,2,3,4-Tetrahydrocarbazole",171.24,C12H13N,"InChI=1S/C12H13N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1,3,5,7,13H,2,4,6,8H2",C1CCC2=C(C1)C3=CC=CC=C3N2,XKLNOVWDVMWTOB-UHFFFAOYSA-N,8,3.3,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
13698,2-Phenylindole,193.24,C14H11N,"InChI=1S/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15H",C1=CC=C(C=C1)C2=CC3=CC=CC=C3N2,KLLLJCACIRKBDT-UHFFFAOYSA-N,11,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
13711,2'-Deoxycytidine,227.22,C9H13N3O4,"InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O,CKTSBUTUHBMZGZ-SHYZEUOFSA-N,12,-1.8,1,NA,NA,1,NA,NA,NA,NA,55,NA,NA,55,NA,NA,NA,NA,2,2
13712,2'-Deoxyuridine,228.2,C9H12N2O5,"InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O,MXHRCPNRJAMMIM-SHYZEUOFSA-N,12,-1.6,1,3,NA,1,NA,4,1,NA,57,171,NA,57,NA,228,57,NA,5,10
13726,"2,6-Dichloroindophenol",268.09,C12H7Cl2NO2,"InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H",C1=CC(=O)C=CC1=NC2=CC(=C(C(=C2)Cl)O)Cl,FBWADIKARMIWNM-UHFFFAOYSA-N,9,2.8,2,1,NA,NA,NA,2,NA,NA,134,67,NA,NA,NA,134,NA,NA,3,5
13730,2'-Deoxyadenosine,251.24,C10H13N5O3,"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O,OLXZPDWKRNYJJZ-RRKCRQDMSA-N,13,-0.5,2,NA,NA,NA,NA,4,NA,NA,113,NA,NA,NA,NA,226,NA,NA,2,6
13736,3-Amino-7-(dimethylamino)phenothiazin-5-ium,256.35,C14H14N3S,"InChI=1S/C14H13N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8,15H,1-2H3/p+1",C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C,HMYISFASHDWPMO-UHFFFAOYSA-O,3,1.4,3,2,NA,NA,NA,1,NA,NA,170,114,NA,NA,NA,57,NA,NA,3,6
13738,Oxolamine,245.32,C14H19N3O,"InChI=1S/C14H19N3O/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3",CCN(CC)CCC1=NC(=NO1)C2=CC=CC=C2,IDCHQQSVJAAUQQ-UHFFFAOYSA-N,10,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13751,Phenbenzamine,254.37,C17H22N2,"InChI=1S/C17H22N2/c1-18(2)13-14-19(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3",CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=C2,CHOBRHHOYQKCOU-UHFFFAOYSA-N,10,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
13754,Diazoxon,288.28,C12H21N2O4P,"InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C,VBLJFQYCTRKKKF-UHFFFAOYSA-N,13,2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,2,2
13768,Benzacine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19(2)13-14-22-17(20)18(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,21H,13-14H2,1-2H3",CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O,BUEPKUNNPRRSKV-UHFFFAOYSA-N,5,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
13791,Estradiol valerate,356.5,C23H32O3,"InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1",CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C,RSEPBGGWRJCQGY-RBRWEJTLSA-N,15,6,6,4,NA,1,NA,NA,NA,NA,338,225,NA,56,NA,NA,NA,NA,3,11
13805,CDP-choline,489.33,C14H27N4O11P2,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1",C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O,RZZPDXZPRHQOCG-OJAKKHQRSA-O,10,-3.9,69,43,1,32,2,52,6,NA,3886,2460,57,1802,114,2929,342,NA,7,205
13807,"Xanthylium, 9-[2-(ethoxycarbonyl)phenyl]-3,6-bis(ethylamino)-2,7-dimethyl-, chloride",442.5,C28H30N2O3,"InChI=1S/C28H30N2O3/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25/h9-16,29H,6-8H2,1-5H3",CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=NCC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC,IWWWBRIIGAXLCJ-UHFFFAOYSA-N,13,5.1,4,1,NA,2,NA,7,NA,NA,244,61,NA,122,NA,427,NA,NA,4,14
13811,Isodesmosine,526.6,C24H40N5O8,"InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1",C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N,RGXCTRIQQODGIZ-UHFFFAOYSA-O,6,-10.1,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
13837,Chlormequat,122.62,C5H13ClN,"InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1",C[N+](C)(C)CCCl,JUZXDNPBRPUIOR-UHFFFAOYSA-N,9,0.9,1,1,NA,NA,NA,NA,NA,NA,83,78,NA,NA,NA,NA,NA,NA,2,2
13838,Hexamethyldisilazane,161.39,C6H19NSi2,"InChI=1S/C6H19NSi2/c1-8(2,3)7-9(4,5)6/h7H,1-6H3",C[Si](C)(C)N[Si](C)(C)C,FFUAGWLWBBFQJT-UHFFFAOYSA-N,12,NULL,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
13849,Pentadecanoic acid,242.4,C15H30O2,"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)",CCCCCCCCCCCCCCC(=O)O,WQEPLUUGTLDZJY-UHFFFAOYSA-N,13,5.8,2,1,NA,NA,NA,2,NA,NA,131,66,NA,NA,NA,131,NA,NA,3,5
13886,3-Phenylpyridine,155.2,C11H9N,InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H,C1=CC=C(C=C1)C2=CN=CC=C2,HJKGBRPNSJADMB-UHFFFAOYSA-N,8,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
13887,2-Phenylpyridine,155.2,C11H9N,InChI=1S/C11H9N/c1-2-6-10(7-3-1)11-8-4-5-9-12-11/h1-9H,C1=CC=C(C=C1)C2=CC=CC=N2,VQGHOUODWALEFC-UHFFFAOYSA-N,7,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
13930,Heptachlor epoxide,389.3,C10H5Cl7O,"InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H",C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl,ZXFXBSWRVIQKOD-UHFFFAOYSA-N,16,3.7,NA,1,NA,6,NA,3,1,2,NA,69,NA,416,NA,208,69,139,5,13
14016,Trimethyltin chloride,199.27,C3H9ClSn,InChI=1S/3CH3.ClH.Sn/h3*1H3;1H;/q;;;;+1/p-1,C[Sn](C)(C)Cl,KWTSZCJMWHGPOS-UHFFFAOYSA-M,12,NULL,1,1,1,1,NA,13,NA,NA,70,70,70,70,NA,912,NA,NA,5,17
14017,(Aminomethyl)phosphonic acid,111.04,CH6NO3P,"InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)",C(N)P(=O)(O)O,MGRVRXRGTBOSHW-UHFFFAOYSA-N,11,-4.7,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,NA,NA,NA,2,2
14044,DL-Allylglycine,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)",C=CCC(C(=O)O)N,WNNNWFKQCKFSDK-UHFFFAOYSA-N,7,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
14052,Ethambutol,204.31,C10H24N2O2,"InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1",CC[C@@H](CO)NCCN[C@@H](CC)CO,AEUTYOVWOVBAKS-UWVGGRQHSA-N,15,-0.1,1,4,NA,2,NA,NA,NA,NA,46,182,NA,91,NA,NA,NA,NA,3,7
14072,Propylene sulfide,74.15,C3H6S,"InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3",CC1CS1,MBNVSWHUJDDZRH-UHFFFAOYSA-N,10,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
14090,Phenylglyoxal,134.13,C8H6O2,InChI=1S/C8H6O2/c9-6-8(10)7-4-2-1-3-5-7/h1-6H,C1=CC=C(C=C1)C(=O)C=O,OJUGVDODNPJEEC-UHFFFAOYSA-N,11,1.7,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
14113,4-Amino-3-phenylbutanoic acid,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)",C1=CC=C(C=C1)C(CC(=O)O)CN,DAFOCGYVTAOKAJ-UHFFFAOYSA-N,9,-1.6,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,NA,NA,NA,NA,NA,2,2
14124,Vanilpyruvic acid,210.18,C10H10O5,"InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)",COC1=C(C=CC(=C1)CC(=O)C(=O)O)O,YGQHQTMRZPHIBB-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,1,2
14129,4-(4-Nitrobenzyl)pyridine,214.22,C12H10N2O2,"InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2",C1=CC(=CC=C1CC2=CC=NC=C2)[N+](=O)[O-],MNHKUCBXXMFQDM-UHFFFAOYSA-N,12,2.7,NA,1,NA,NA,NA,1,1,NA,NA,73,NA,NA,NA,73,73,NA,3,3
14146,Pyridinitril,274.1,C13H5Cl2N3,InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H,C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)Cl)Cl)C#N,OVZITGHGWBXFEA-UHFFFAOYSA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
14181,beta-Nicotinamide ribose monophosphate,335.23,C11H16N2O8P,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N,DAYLJWODMCOQEW-TURQNECASA-O,7,-3.4,18,3,3,7,NA,69,1,NA,1108,185,185,431,NA,4248,62,NA,6,101
14187,Squoxin,300.3,C21H16O2,"InChI=1S/C21H16O2/c22-20-11-9-14-5-1-3-7-16(14)18(20)13-19-17-8-4-2-6-15(17)10-12-21(19)23/h1-12,22-23H,13H2",C1=CC=C2C(=C1)C=CC(=C2CC3=C(C=CC4=CC=CC=C43)O)O,ZPANWZBSGMDWON-UHFFFAOYSA-N,9,5.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14190,Pyritinol,368.5,C16H20N2O4S2,"InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3",CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C,SIXLXDIJGIWWFU-UHFFFAOYSA-N,11,1.2,9,8,NA,NA,NA,NA,NA,NA,614,546,NA,NA,NA,NA,NA,NA,2,17
14196,Benzyl Viologen,338.4,C24H22N2,"InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2",C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=CC=C4,LUAZZOXZPVVGSO-UHFFFAOYSA-N,6,4.9,NA,NA,NA,2,NA,3,1,NA,NA,NA,NA,158,NA,238,79,NA,3,6
14257,Undecane,156.31,C11H24,"InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3",CCCCCCCCCCC,RSJKGSCJYJTIGS-UHFFFAOYSA-N,13,5.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
14273,2-Pyridinecarboxaldehyde,107.11,C6H5NO,InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H,C1=CC=NC(=C1)C=O,CSDSSGBPEUDDEE-UHFFFAOYSA-N,8,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
14275,5-Hydroxy-2-methylpyridine,109.13,C6H7NO,"InChI=1S/C6H7NO/c1-5-2-3-6(8)4-7-5/h2-4,8H,1H3",CC1=NC=C(C=C1)O,DHLUJPLHLZJUBW-UHFFFAOYSA-N,8,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
14282,4-Acetylpyridine,121.14,C7H7NO,"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3",CC(=O)C1=CC=NC=C1,WMQUKDQWMMOHSA-UHFFFAOYSA-N,11,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
14284,4-Dimethylaminopyridine,122.17,C7H10N2,"InChI=1S/C7H10N2/c1-9(2)7-3-5-8-6-4-7/h3-6H,1-2H3",CN(C)C1=CC=NC=C1,VHYFNPMBLIVWCW-UHFFFAOYSA-N,10,1.3,1,1,NA,NA,NA,1,NA,NA,72,72,NA,NA,NA,72,NA,NA,3,3
14296,"2,3,5,6-Tetramethylpyrazine",136.19,C8H12N2,InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3,CC1=C(N=C(C(=N1)C)C)C,FINHMKGKINIASC-UHFFFAOYSA-N,13,1.3,18,5,1,14,NA,28,NA,NA,1023,284,57,796,NA,1591,NA,NA,5,66
14334,"6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one",196.24,C11H16O3,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3",CC1(CC(CC2(C1=CC(=O)O2)C)O)C,XEVQXKKKAVVSMW-UHFFFAOYSA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
14335,N'-Nitrosoanabasine,191.23,C10H13N3O,"InChI=1S/C10H13N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h3-4,6,8,10H,1-2,5,7H2",C1CCN(C(C1)C2=CN=CC=C2)N=O,BXYPVKMROLGXJI-UHFFFAOYSA-N,11,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
14338,"4,4'-Dimethyl-2,2'-bipyridine",184.24,C12H12N2,"InChI=1S/C12H12N2/c1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12/h3-8H,1-2H3",CC1=CC(=NC=C1)C2=NC=CC(=C2)C,NBPGPQJFYXNFKN-UHFFFAOYSA-N,10,2.2,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
14340,3-(4-Hydroxy-3-methoxyphenyl)propionic acid,196.2,C10H12O4,"InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)",COC1=C(C=CC(=C1)CCC(=O)O)O,BOLQJTPHPSDZHR-UHFFFAOYSA-N,8,0.7,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
14350,Caryophyllene epoxide,220.35,C15H24O,"InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3",CC1(CC2C1CCC3(C(O3)CCC2=C)C)C,NVEQFIOZRFFVFW-UHFFFAOYSA-N,11,3.6,1,1,NA,NA,NA,2,NA,NA,76,76,NA,NA,NA,151,NA,NA,3,4
14358,"2,2'-Dithiodianiline",248.4,C12H12N2S2,"InChI=1S/C12H12N2S2/c13-9-5-1-3-7-11(9)15-16-12-8-4-2-6-10(12)14/h1-8H,13-14H2",C1=CC=C(C(=C1)N)SSC2=CC=CC=C2N,YYYOQURZQWIILK-UHFFFAOYSA-N,12,3.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
14360,Bis(4-chlorophenyl) disulfide,287.2,C12H8Cl2S2,InChI=1S/C12H8Cl2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,C1=CC(=CC=C1SSC2=CC=C(C=C2)Cl)Cl,ZIXXRXGPBFMPFD-UHFFFAOYSA-N,9,5.7,NA,1,NA,1,NA,NA,NA,NA,NA,67,NA,67,NA,NA,NA,NA,2,2
14403,"4-(Methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione",312.27,C17H12O6,"InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3",COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1,OQIQSTLJSLGHID-UHFFFAOYSA-N,9,1.6,1,NA,NA,NA,NA,2,NA,NA,61,NA,NA,NA,NA,122,NA,NA,2,3
14410,Decabromodiphenyl oxide,959.2,C12Br10O,InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22,C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC2=C(C(=C(C(=C2Br)Br)Br)Br)Br,WHHGLZMJPXIBIX-UHFFFAOYSA-N,14,10.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
14421,Aflatoxin G1,328.27,C17H12O7,"InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3",COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1,XWIYFDMXXLINPU-UHFFFAOYSA-N,14,1.8,3,NA,NA,NA,NA,4,1,NA,149,NA,NA,NA,NA,199,50,NA,3,8
14450,Dihydroouabin,586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13?,14?,15-,16?,17?,18?,19+,21?,22-,23?,24?,25+,26+,27-,28+,29-/m0/s1",CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@@]3(C4C(CC[C@@]3(C2)O)[C@]5(CCC([C@]5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O,ZTFGOPUOTATSAL-CRKFRBKKSA-N,6,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
14463,(3R)-3-Hydroxy-L-aspartic acid,149.1,C4H7NO5,"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1",[C@H]([C@H](C(=O)O)O)(C(=O)O)N,YYLQUHNPNCGKJQ-NHYDCYSISA-N,8,-4.4,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
14484,N-Acetylcysteamine,119.19,C4H9NOS,"InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)",CC(=O)NCCS,AXFZADXWLMXITO-UHFFFAOYSA-N,8,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
14491,"1,6-Hexanedithiol",150.3,C6H14S2,"InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2",C(CCCS)CCS,SRZXCOWFGPICGA-UHFFFAOYSA-N,10,2.2,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
14502,Methylenecyclohexane,96.17,C7H12,InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2,C=C1CCCCC1,YULMNMJFAZWLLN-UHFFFAOYSA-N,7,2.6,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,78,NA,NA,2,3
14516,Methyl phenyl sulfoxide,140.2,C7H8OS,"InChI=1S/C7H8OS/c1-9(8)7-5-3-2-4-6-7/h2-6H,1H3",CS(=O)C1=CC=CC=C1,JXTGICXCHWMCPM-UHFFFAOYSA-N,7,0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
14525,Fenchone,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3",CC1(C2CCC(C2)(C1=O)C)C,LHXDLQBQYFFVNW-UHFFFAOYSA-N,12,2.3,3,NA,NA,NA,NA,NA,NA,NA,227,NA,NA,NA,NA,NA,NA,NA,1,3
14579,Guaiacylglycerol,214.21,C10H14O5,"InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3",COC1=C(C=CC(=C1)C(C(CO)O)O)O,LSKFUSLVUZISST-UHFFFAOYSA-N,5,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
14584,Fencamfamin,215.33,C15H21N,"InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3",CCNC1C2CCC(C2)C1C3=CC=CC=C3,IKFBPFGUINLYQI-UHFFFAOYSA-N,11,3.3,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
14624,5-Benzyloxyindole,223.27,C15H13NO,"InChI=1S/C15H13NO/c1-2-4-12(5-3-1)11-17-14-6-7-15-13(10-14)8-9-16-15/h1-10,16H,11H2",C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3,JCQLPDZCNSVBMS-UHFFFAOYSA-N,8,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
14670,Prothipendyl,285.4,C16H19N3S,"InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2SC3=C1N=CC=C3,JTTAUPUMOLRVRA-UHFFFAOYSA-N,12,3.4,2,3,NA,NA,NA,NA,1,NA,149,224,NA,NA,NA,NA,75,NA,3,6
14690,Elantrine,292.4,C20H24N2,"InChI=1S/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3",CN1CC2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31,YFFIQHDMUUCCJP-UHFFFAOYSA-N,3,4.1,NA,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,1,4
14707,Phenazocine,321.5,C22H27NO,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3",CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O,ZQHYKVKNPWDQSL-UHFFFAOYSA-N,12,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
14739,Piperamide,304.4,C17H28N4O,"InChI=1S/C17H28N4O/c1-15(22)18-16-5-7-17(8-6-16)21-13-11-20(12-14-21)10-4-9-19(2)3/h5-8H,4,9-14H2,1-3H3,(H,18,22)",CC(=O)NC1=CC=C(C=C1)N2CCN(CC2)CCCN(C)C,DPCSPGOPQYRPCP-UHFFFAOYSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
14868,Tribromsalan,449.92,C13H8Br3NO2,"InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)",C1=CC(=CC=C1NC(=O)C2=C(C(=CC(=C2)Br)Br)O)Br,KVSKGMLNBAPGKH-UHFFFAOYSA-N,13,5,24,3,NA,7,NA,12,2,1,1458,182,NA,425,NA,729,122,61,6,49
14870,2-Hydroxypropyl laurate,258.399,C15H30O3,"InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)18-13-14(2)16/h14,16H,3-13H2,1-2H3",CCCCCCCCCCCC(=O)OCC(C)O,BHIZVZJETFVJMJ-UHFFFAOYSA-N,8,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
14896,beta-Pinene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3",CC1(C2CCC(=C)C1C2)C,WTARULDDTDQWMU-UHFFFAOYSA-N,15,3.1,8,1,NA,NA,NA,2,NA,NA,504,63,NA,NA,NA,126,NA,NA,3,11
14900,Glyceryl palmitate,330.5,C19H38O4,"InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3",CCCCCCCCCCCCCCCC(=O)OCC(CO)O,QHZLMUACJMDIAE-UHFFFAOYSA-N,9,6.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
14926,"[2-[(2R,3S,4R)-3,4-Dihydroxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate",346.5,C18H34O6,"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18-/m1/s1",CCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)O)O,LWZFANDGMFTDAV-IOVMHBDKSA-N,8,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
14957,Antimycin A,548.6,C28H40N2O9,"InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1",CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C,UIFFUZWRFRDZJC-SBOOETFBSA-N,14,5.3,12,3,2,12,1,30,4,NA,670,167,112,670,56,1674,223,NA,7,64
14960,"(1S,15S,16R,17R,18S)-33-[(2S,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1",C[C@H]1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-DZCKSEKHSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
14969,Vancomycin,1449.2,C66H75Cl2N9O24,"InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,3",C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O,MYPYJXKWCTUITO-LYRMYLQWSA-N,15,-2.6,5,21,1,4,NA,5,NA,NA,181,761,36,145,NA,181,NA,NA,5,36
14978,Sangivamycin,309.28,C12H15N5O5,"InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1",C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N,OBZJZDHRXBKKTJ-JTFADIMSSA-N,11,-2.5,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
14982,Glycyrrhizic acid,822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-QWBHMCJMSA-N,17,3.7,12,4,1,9,NA,21,1,NA,626,209,77,470,NA,1096,52,NA,6,48
14985,Vitamin E,430.7,C29H50O2,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C,GVJHHUAWPYXKBD-IEOSBIPESA-N,16,10.7,653,222,27,224,4,641,50,9,23041,7833,953,7904,141,22618,1764,318,8,1830
14986,Tocopherols,416.7,C28H48O2,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3",CC1=C(C=C2CCC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O,QUEDXNHFTDJVIY-UHFFFAOYSA-N,13,10.3,43,17,1,10,NA,65,1,2,2257,892,52,525,NA,3411,52,105,7,139
14987,Lysergol,254.33,C16H18N2O,"InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m1/s1",CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CO,BIXJFIJYBLJTMK-MEBBXXQBSA-N,10,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
14989,Aloin,418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-WEZNYRQKSA-N,10,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,1,2
15004,Propanidid,337.4,C18H27NO5,"InChI=1S/C18H27NO5/c1-5-10-23-18(21)12-14-8-9-15(16(11-14)22-4)24-13-17(20)19(6-2)7-3/h8-9,11H,5-7,10,12-13H2,1-4H3",CCCOC(=O)CC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC,KEJXLQUPYHWCNM-UHFFFAOYSA-N,11,2.8,2,NA,NA,NA,NA,NA,NA,NA,133,NA,NA,NA,NA,NA,NA,NA,1,2
15007,"3,5-Di-tert-butyl-4-hydroxybenzoic acid",250.33,C15H22O3,"InChI=1S/C15H22O3/c1-14(2,3)10-7-9(13(17)18)8-11(12(10)16)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)O,YEXOWHQZWLCHHD-UHFFFAOYSA-N,9,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
15020,Mesterolone,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1",C[C@H]1CC(=O)C[C@H]2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C)C,UXYRZJKIQKRJCF-TZPFWLJSSA-N,14,4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
15025,Edtmp,436.12,C6H20N2O12P4,"InChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)",C(CN(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O,NFDRPXJGHKJRLJ-UHFFFAOYSA-N,8,-11.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
15032,Pregnenolone carbonitrile,341.5,C22H31NO2,"InChI=1S/C22H31NO2/c1-13(24)20-14(12-23)10-19-17-5-4-15-11-16(25)6-8-21(15,2)18(17)7-9-22(19,20)3/h4,14,16-20,25H,5-11H2,1-3H3/t14-,16-,17+,18-,19-,20-,21-,22-/m0/s1",CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C#N,VSBHRRMYCDQLJF-ZDNYCOCVSA-N,8,3.4,3,NA,NA,NA,NA,1,NA,NA,207,NA,NA,NA,NA,69,NA,NA,2,4
15047,Pseudouridine,244.2,C9H12N2O6,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1",C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,PTJWIQPHWPFNBW-GBNDHIKLSA-N,8,-2.8,2,NA,NA,NA,NA,3,NA,NA,124,NA,NA,NA,NA,186,NA,NA,2,5
15048,2-Methyladenine,149.15,C6H7N5,"InChI=1S/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11)",CC1=NC(=C2C(=N1)N=CN2)N,SMADWRYCYBUIKH-UHFFFAOYSA-N,8,0.2,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
15070,Picolinamide,122.12,C6H6N2O,"InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)",C1=CC=NC(=C1)C(=O)N,IBBMAWULFFBRKK-UHFFFAOYSA-N,9,0.2,2,NA,NA,4,NA,NA,NA,NA,146,NA,NA,292,NA,NA,NA,NA,2,6
15074,Isonicotinamide,122.12,C6H6N2O,"InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)",C1=CN=CC=C1C(=O)N,VFQXVTODMYMSMJ-UHFFFAOYSA-N,10,-0.3,2,NA,1,NA,NA,1,NA,NA,150,NA,75,NA,NA,75,NA,NA,3,4
15096,Tributyltin chloride,325.5,C12H27ClSn,"InChI=1S/3C4H9.ClH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1",CCCC[Sn](CCCC)(CCCC)Cl,GCTFWCDSFPMHHS-UHFFFAOYSA-M,13,NULL,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,67,NA,134,NA,NA,2,3
15103,Selenomethionine,196.12,C5H11NO2Se,"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",C[Se]CCC(C(=O)O)N,RJFAYQIBOAGBLC-UHFFFAOYSA-N,14,NULL,14,1,NA,2,NA,13,NA,NA,789,56,NA,113,NA,733,NA,NA,4,30
15104,Selenocystine,334.11,C6H12N2O4Se2,"InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",C(C(C(=O)O)N)[Se][Se]CC(C(=O)O)N,JULROCUWKLNBSN-UHFFFAOYSA-N,11,NULL,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,208,NA,NA,1,3
15130,Levomethadyl acetate,353.5,C23H31NO2,"InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1",CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C,XBMIVRRWGCYBTQ-AVRDEDQJSA-N,12,4.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,1,1
15192,1-Dodecanesulfonic acid,250.4,C12H26O3S,"InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)",CCCCCCCCCCCCS(=O)(=O)O,LDMOEFOXLIZJOW-UHFFFAOYSA-N,6,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
15340,"4,4'-Dichloroazobenzene",251.11,C12H8Cl2N2,InChI=1S/C12H8Cl2N2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,C1=CC(=CC=C1N=NC2=CC=C(C=C2)Cl)Cl,XHQLXCFUPJSGOE-UHFFFAOYSA-N,10,5.3,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
15362,"2-Methyl-1,2,3,4-tetrahydroisoquinoline",147.22,C10H13N,"InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3",CN1CCC2=CC=CC=C2C1,KYXSVGVQGFPNRQ-UHFFFAOYSA-N,8,1.8,NA,NA,NA,6,NA,NA,2,NA,NA,NA,NA,508,NA,NA,169,NA,2,8
15376,Vincamine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O,RXPRRQLKFXBCSJ-GIVPXCGWSA-N,15,2.9,8,6,1,1,NA,6,1,NA,533,400,67,67,NA,400,67,NA,6,23
15387,Melperone,263.35,C16H22FNO,"InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3",CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F,DKMFBWQBDIGMHM-UHFFFAOYSA-N,14,3.3,5,14,1,4,1,NA,6,1,411,975,82,279,70,NA,418,70,7,32
15413,Methyl tert-butyl ether,88.15,C5H12O,"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3",CC(C)(C)OC,BZLVMXJERCGZMT-UHFFFAOYSA-N,15,0.9,3,1,NA,4,NA,2,NA,NA,175,58,NA,233,NA,117,NA,NA,4,10
15415,Malaoxon,314.29,C10H19O7PS,"InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3",CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,WSORODGWGUUOBO-UHFFFAOYSA-N,15,0.6,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
15419,"2-Buten-1-ol, 2-methyl-4-(1H-purin-6-ylamino)-",219.24,C10H13N5O,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)",CC(=CCNC1=NC=NC2=C1NC=N2)CO,UZKQTCBAMSWPJD-UHFFFAOYSA-N,4,0.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
15443,Azaperone,327.4,C19H22FN3O,"InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2",C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,XTKDAFGWCDAMPY-UHFFFAOYSA-N,15,3.3,1,NA,NA,1,NA,2,NA,NA,69,NA,NA,69,NA,138,NA,NA,3,4
15460,Diphenyl diselenide,312.1,C12H10Se2,InChI=1S/C12H10Se2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)[Se][Se]C2=CC=CC=C2,YWWZCHLUQSHMCL-UHFFFAOYSA-N,12,NULL,3,NA,1,3,NA,10,NA,NA,196,NA,65,196,NA,653,NA,NA,4,17
15478,Digoxigenin,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1",C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O,SHIBSTMRCDJXLN-KCZCNTNESA-N,14,1.1,17,1,2,3,NA,13,1,NA,873,51,103,154,NA,667,51,NA,6,37
15512,3-Cyclohexene-1-methanol,112.17,C7H12O,"InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2",C1CC(CC=C1)CO,VEIYJWQZNGASMA-UHFFFAOYSA-N,7,1.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
15542,"N,N-Diethylbenzamide",177.24,C11H15NO,"InChI=1S/C11H15NO/c1-3-12(4-2)11(13)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3",CCN(CC)C(=O)C1=CC=CC=C1,JLNGEXDJAQASHD-UHFFFAOYSA-N,11,1.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,2,2
15548,Laudanosine,357.4,C21H27NO4,"InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3",CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC,KGPAYJZAMGEDIQ-UHFFFAOYSA-N,11,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
15586,"1,1-Dichloro-1-fluoroethane",116.95,C2H3Cl2F,"InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3",CC(F)(Cl)Cl,FRCHKSNAZZFGCA-UHFFFAOYSA-N,13,2.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
15590,"Benzene, 1,1'-(1,3,5-hexatriene-1,6-diyl)bis-",232.3,C18H16,InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H,C1=CC=C(C=C1)C=CC=CC=CC2=CC=CC=C2,BOBLSBAZCVBABY-UHFFFAOYSA-N,7,6.1,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
15594,"2-Phenyl-1,3,5-triazine",157.17,C9H7N3,InChI=1S/C9H7N3/c1-2-4-8(5-3-1)9-11-6-10-7-12-9/h1-7H,C1=CC=C(C=C1)C2=NC=NC=N2,RXELBMYKBFKHSM-UHFFFAOYSA-N,5,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
15600,Decane,142.28,C10H22,"InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3",CCCCCCCCCC,DIOQZVSQGTUSAI-UHFFFAOYSA-N,14,5,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,134,NA,NA,2,3
15608,Methyl tridecanoate,228.37,C14H28O2,"InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3",CCCCCCCCCCCCC(=O)OC,JNDDPBOKWCBQSM-UHFFFAOYSA-N,11,6.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
15623,"6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline",193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3",COC1=C(C=C2CNCCC2=C1)OC,CEIXWJHURKEBMQ-UHFFFAOYSA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
15625,"2,3,7,8-Tetrachlorodibenzo-p-dioxin",322,C12H4Cl4O2,InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H,C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,HGUFODBRKLSHSI-UHFFFAOYSA-N,15,6.4,3,1,NA,6,NA,20,1,NA,134,45,NA,267,NA,890,45,NA,5,31
15652,"1,2-Diaminoanthraquinone",238.24,C14H10N2O2,"InChI=1S/C14H10N2O2/c15-10-6-5-9-11(12(10)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,15-16H2",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)N)N,LRMDXTVKVHKWEK-UHFFFAOYSA-N,10,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
15702,Cembrane,280.5,C20H40,"InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3",CC1CCCC(CCC(CCC(CCC1)C)C(C)C)C,LHORCXXUZJAMPU-UHFFFAOYSA-N,5,9.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
15719,3-Methoxyphenylacetic acid,166.17,C9H10O3,"InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)",COC1=CC=CC(=C1)CC(=O)O,LEGPZHPSIPPYIO-UHFFFAOYSA-N,8,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
15758,5-Chlorouracil,146.53,C4H3ClN2O2,"InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)",C1=C(C(=O)NC(=O)N1)Cl,ZFTBZKVVGZNMJR-UHFFFAOYSA-N,8,-0.3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
15760,5-Methyltryptamine,174.24,C11H14N2,"InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3",CC1=CC2=C(C=C1)NC=C2CCN,PYOUAIQXJALPKW-UHFFFAOYSA-N,10,1.9,1,NA,NA,NA,NA,2,NA,NA,88,NA,NA,NA,NA,175,NA,NA,2,3
15778,Isopropyl methylphosphonate,138.1,C4H11O3P,"InChI=1S/C4H11O3P/c1-4(2)7-8(3,5)6/h4H,1-3H3,(H,5,6)",CC(C)OP(=O)(C)O,GHZKGHQGPXBWSN-UHFFFAOYSA-N,8,-0.3,2,1,1,1,NA,1,NA,NA,140,70,70,70,NA,70,NA,NA,5,6
15793,Octadecylamine,269.5,C18H39N,"InChI=1S/C18H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-19H2,1H3",CCCCCCCCCCCCCCCCCCN,REYJJPSVUYRZGE-UHFFFAOYSA-N,13,8.5,1,NA,NA,2,1,1,1,NA,62,NA,NA,124,62,62,62,NA,5,6
15818,"5alpha-Androstane-3alpha,17beta-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O,CBMYJHIOYJEBSB-KHOSGYARSA-N,12,4.2,5,NA,NA,NA,NA,8,NA,NA,333,NA,NA,NA,NA,533,NA,NA,2,13
15891,Phenyl chloroformate,156.56,C7H5ClO2,InChI=1S/C7H5ClO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)OC(=O)Cl,AHWALFGBDFAJAI-UHFFFAOYSA-N,10,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
15906,2-Hydroxyethyl disulfide,154.3,C4H10O2S2,"InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2",C(CSSCCO)O,KYNFOMQIXZUKRK-UHFFFAOYSA-N,10,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
15908,1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide,155.24,C8H17N3,"InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3",CCN=C=NCCCN(C)C,LMDZBCPBFSXMTL-UHFFFAOYSA-N,8,1.9,5,5,1,3,NA,5,NA,NA,304,304,61,182,NA,304,NA,NA,5,19
15939,Paraquat,186.25,C12H14N2,"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2",C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C,INFDPOAKFNIJBF-UHFFFAOYSA-N,15,1.7,43,4,8,545,8,347,115,1,2009,187,374,25457,374,16208,5372,47,8,1071
15965,Picloram,241.5,C6H3Cl3N2O2,"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)",C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N,NQQVFXUMIDALNH-UHFFFAOYSA-N,15,2.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
15993,2'-Deoxyadenosine 5'-triphosphate,491.18,C10H16N5O12P3,"InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,SUYVUBYJARFZHO-RRKCRQDMSA-N,10,-4.4,2,NA,NA,1,NA,6,NA,NA,114,NA,NA,57,NA,342,NA,NA,3,9
16016,Orange G free acid,408.4,C16H12N2O7S2,"InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)",C1=CC=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O,MPVDXIMFBOLMNW-UHFFFAOYSA-N,6,2.1,6,1,NA,3,NA,2,NA,NA,384,64,NA,192,NA,128,NA,NA,4,12
16028,Tetrabutylammonium,242.46,C16H36N,"InChI=1S/C16H36N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1",CCCC[N+](CCCC)(CCCC)CCCC,DZLFLBLQUQXARW-UHFFFAOYSA-N,9,5.3,2,1,NA,NA,NA,1,NA,NA,153,76,NA,NA,NA,78,NA,NA,3,4
16043,Tert-Butylhydroquinone,166.22,C10H14O2,"InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3",CC(C)(C)C1=C(C=CC(=C1)O)O,BGNXCDMCOKJUMV-UHFFFAOYSA-N,16,2.8,7,1,2,8,NA,25,1,NA,421,60,120,481,NA,1503,60,NA,6,44
16051,4-Diphenylacetoxy-n-methylpiperidine,309.4,C20H23NO2,"InChI=1S/C20H23NO2/c1-21-14-12-18(13-15-21)23-20(22)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3",CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3,HVLMWCBEAXEKAD-UHFFFAOYSA-N,5,4,2,NA,NA,NA,NA,1,NA,NA,143,NA,NA,NA,NA,71,NA,NA,2,3
16054,5-Hydroxyindole,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H",C1=CC2=C(C=CN2)C=C1O,LMIQERWZRIFWNZ-UHFFFAOYSA-N,10,2,9,1,NA,NA,NA,3,NA,NA,643,71,NA,NA,NA,214,NA,NA,3,13
16064,3-Hydroxytetradecanoic acid,244.37,C14H28O3,"InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)",CCCCCCCCCCCC(CC(=O)O)O,ATRNZOYKSNPPBF-UHFFFAOYSA-N,6,4.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
16072,Dichlormate,234.08,C9H9Cl2NO2,"InChI=1S/C9H9Cl2NO2/c1-12-9(13)14-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H,12,13)",CNC(=O)OCC1=CC(=C(C=C1)Cl)Cl,DSVOTYIOPGIVPP-UHFFFAOYSA-N,8,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
16078,Dronabinol,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1",CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O,CYQFCXCEBYINGO-IAGOWNOFSA-N,15,7,64,39,33,49,1,97,7,1,2906,1771,1499,2225,45,4405,318,45,8,291
16106,Perlapine,291.4,C19H21N3,"InChI=1S/C19H21N3/c1-21-10-12-22(13-11-21)19-17-8-4-2-6-15(17)14-16-7-3-5-9-18(16)20-19/h2-9H,10-14H2,1H3",CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42,PWRPUAKXMQAFCJ-UHFFFAOYSA-N,10,2.8,NA,NA,NA,1,1,NA,3,NA,NA,NA,NA,87,87,NA,260,NA,3,5
16118,Methionine sulfoximine,180.23,C5H12N2O3S,"InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)",CS(=N)(=O)CCC(C(=O)O)N,SXTAYKAGBXMACB-UHFFFAOYSA-N,10,-1.8,9,NA,NA,3,NA,8,NA,NA,585,NA,NA,195,NA,520,NA,NA,3,20
16124,Methylenediphosphonic acid,176,CH6O6P2,"InChI=1S/CH6O6P2/c2-8(3,4)1-9(5,6)7/h1H2,(H2,2,3,4)(H2,5,6,7)",C(P(=O)(O)O)P(=O)(O)O,MBKDYNNUVRNNRF-UHFFFAOYSA-N,12,-3.3,1,1,NA,1,NA,3,NA,NA,74,60,NA,59,NA,160,NA,NA,4,6
16173,"6H-Dibenzo[b,d]pyran-6-one",196.2,C13H8O2,InChI=1S/C13H8O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,C1=CC=C2C(=C1)C3=CC=CC=C3OC2=O,TVKNXKLYVUVOCV-UHFFFAOYSA-N,7,3,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
16231,Amiloride,229.63,C6H8ClN7O,"InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)",C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N,XSDQTOBWRPYKKA-UHFFFAOYSA-N,14,-0.7,5,4,1,6,NA,26,1,NA,233,187,47,280,NA,1214,47,NA,6,43
16249,"2,2-Dimethyl-1,3-dioxane-4,6-dione",144.12,C6H8O4,"InChI=1S/C6H8O4/c1-6(2)9-4(7)3-5(8)10-6/h3H2,1-2H3",CC1(OC(=O)CC(=O)O1)C,GXHFUVWIGNLZSC-UHFFFAOYSA-N,9,0.6,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
16251,"3,4-Dimethoxyphenol",154.16,C8H10O3,"InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3",COC1=C(C=C(C=C1)O)OC,SMFFZOQLHYIRDA-UHFFFAOYSA-N,7,1.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
16315,Diallyl trisulfide,178.3,C6H10S3,"InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2",C=CCSSSCC=C,UBAXRAHSPKWNCX-UHFFFAOYSA-N,15,2.6,3,2,NA,NA,NA,4,NA,NA,188,126,NA,NA,NA,251,NA,NA,3,9
16351,Clothiapine,343.9,C18H18ClN3S,"InChI=1S/C18H18ClN3S/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3",CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl,KAAZGXDPUNNEFN-UHFFFAOYSA-N,15,3.6,1,1,1,NA,NA,1,1,NA,73,73,73,NA,NA,73,73,NA,5,5
16362,Pimozide,461.5,C28H29F2N3O,"InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)",C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,YVUQSNJEYSNKRX-UHFFFAOYSA-N,15,6.3,10,9,12,17,6,6,18,NA,547,492,657,930,328,328,985,NA,7,78
16363,Benperidol,381.4,C22H24FN3O2,"InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)",C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F,FEBOTPHFXYHVPL-UHFFFAOYSA-N,15,3.7,2,3,NA,4,NA,1,2,NA,149,223,NA,297,NA,74,149,NA,5,12
16402,"1,6-Hexanediamine",116.2,C6H16N2,InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2,C(CCCN)CCN,NAQMVNRVTILPCV-UHFFFAOYSA-N,15,-0.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
16441,Perillaldehyde,150.22,C10H14O,"InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3",CC(=C)C1CCC(=CC1)C=O,RUMOYJJNUMEFDD-UHFFFAOYSA-N,13,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
16454,Allyl carbamate,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c1-2-3-7-4(5)6/h2H,1,3H2,(H2,5,6)",C=CCOC(=O)N,OCAAZRFBJBEVPS-UHFFFAOYSA-N,9,0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
16462,"2-(2,4,5-Trichlorophenoxy)ethanol",241.5,C8H7Cl3O2,"InChI=1S/C8H7Cl3O2/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4,12H,1-2H2",C1=C(C(=CC(=C1Cl)Cl)Cl)OCCO,ATKFMEGWDYLXBP-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
16486,(S)-Azetidine-2-carboxylic acid,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1",C1CN[C@@H]1C(=O)O,IADUEWIQBXOCDZ-VKHMYHEASA-N,12,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
16492,Ethylene glycol monohexadecyl ether,286.5,C18H38O2,"InChI=1S/C18H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19/h19H,2-18H2,1H3",CCCCCCCCCCCCCCCCOCCO,FSAMVJAGJWGWTQ-UHFFFAOYSA-N,6,7.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
16521,1-Chloropropan-2-yl N-(3-chlorophenyl)carbamate,248.1,C10H11Cl2NO2,"InChI=1S/C10H11Cl2NO2/c1-7(6-11)15-10(14)13-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3,(H,13,14)",CC(CCl)OC(=O)NC1=CC(=CC=C1)Cl,WLKSPGHQGFFKGE-UHFFFAOYSA-N,4,3.7,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,NA,NA,2,2
16533,Betamethasone valerate,476.6,C27H37FO6,"InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1",CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO,SNHRLVCMMWUAJD-SUYDQAKGSA-N,15,3.6,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
16590,Diallyl disulfide,146.3,C6H10S2,"InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2",C=CCSSCC=C,PFRGXCVKLLPLIP-UHFFFAOYSA-N,15,2.2,7,1,NA,NA,NA,5,NA,NA,426,61,NA,NA,NA,304,NA,NA,3,13
16591,Allyl propyl disulfide,148.3,C6H12S2,"InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3",CCCSSCC=C,FCSSPCOFDUKHPV-UHFFFAOYSA-N,13,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
16623,Hydrocortisone hemisuccinate,462.5,C25H34O8,"InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O,VWQWXZAWFPZJDA-CGVGKPPMSA-N,14,1.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,2,2
16632,Benzoylcholine,208.28,C12H18NO2,"InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1",C[N+](C)(C)CCOC(=O)C1=CC=CC=C1,HOPVGFKDVOOCHD-UHFFFAOYSA-N,5,1.9,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
16637,N-Isopropylacrylamide,113.16,C6H11NO,"InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)",CC(C)NC(=O)C=C,QNILTEGFHQSKFF-UHFFFAOYSA-N,12,0.9,4,NA,NA,3,NA,9,NA,NA,211,NA,NA,158,NA,474,NA,NA,3,16
16644,1-Benzylguanidine,149.19,C8H11N3,"InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)",C1=CC=C(C=C1)CN=C(N)N,ABSNGNUGFQIDDO-UHFFFAOYSA-N,9,0.3,NA,NA,NA,2,NA,2,2,NA,NA,NA,NA,156,NA,156,156,NA,3,6
16653,Molinate,187.3,C9H17NOS,"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3",CCSC(=O)N1CCCCCC1,DEDOPGXGGQYYMW-UHFFFAOYSA-N,15,3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
16656,"2,4-Dimethylheptane",128.25,C9H20,"InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3",CCCC(C)CC(C)C,AUKVIBNBLXQNIZ-UHFFFAOYSA-N,7,4.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
16666,l-Menthol,156.26,C10H20O,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1",C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,NOOLISFMXDJSKH-KXUCPTDWSA-N,16,3,1,1,NA,2,NA,NA,NA,NA,68,68,NA,135,NA,NA,NA,NA,3,4
16682,Asparagusic acid,150.2,C4H6O2S2,"InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)",C1C(CSS1)C(=O)O,AYGMEFRECNWRJC-UHFFFAOYSA-N,8,0.2,1,NA,NA,NA,NA,2,NA,NA,86,NA,NA,NA,NA,172,NA,NA,2,3
16683,Ethylene glycol diglycidyl ether,174.19,C8H14O4,"InChI=1S/C8H14O4/c1(9-3-7-5-11-7)2-10-4-8-6-12-8/h7-8H,1-6H2",C1C(O1)COCCOCC2CO2,AOBIOSPNXBMOAT-UHFFFAOYSA-N,10,-0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,73,NA,NA,73,NA,2,2
16695,"Hexa-1,3,5-triene",80.13,C6H8,"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2",C=CC=CC=C,AFVDZBIIBXWASR-UHFFFAOYSA-N,6,2.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
16698,(Nitrilotris(methylene))triphosphonic acid,299.05,C3H12NO9P3,"InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)",C(N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O,YDONNITUKPKTIG-UHFFFAOYSA-N,14,-7.2,7,10,NA,1,NA,2,1,NA,464,662,NA,75,NA,150,66,NA,5,21
16704,Diglycidyl ether,130.139,C6H10O3,"InChI=1S/C6H10O3/c1(5-3-8-5)7-2-6-4-9-6/h5-6H,1-4H2",C1C(O1)COCC2CO2,GYZLOYUZLJXAJU-UHFFFAOYSA-N,10,-0.5,1,2,NA,NA,NA,NA,NA,NA,71,142,NA,NA,NA,NA,NA,NA,2,3
16720,"1,5-Naphthalenediamine",158.2,C10H10N2,"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",C1=CC2=C(C=CC=C2N)C(=C1)N,KQSABULTKYLFEV-UHFFFAOYSA-N,14,2.1,3,1,NA,NA,NA,2,NA,NA,248,83,NA,NA,NA,165,NA,NA,3,6
16741,Phenethyl isothiocyanate,163.24,C9H9NS,"InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2",C1=CC=C(C=C1)CCN=C=S,IZJDOKYDEWTZSO-UHFFFAOYSA-N,15,3.5,NA,NA,NA,1,NA,6,NA,NA,NA,NA,NA,59,NA,356,NA,NA,2,7
16754,Glaucine,355.4,C21H25NO4,"InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1",CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC,RUZIUYOSRDWYQF-HNNXBMFYSA-N,11,3.4,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
16757,5-Phenylvaleric acid,178.23,C11H14O2,"InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)",C1=CC=C(C=C1)CCCCC(=O)O,BYHDDXPKOZIZRV-UHFFFAOYSA-N,12,2.7,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,87,87,NA,2,2
16826,Pentanochlor,239.74,C13H18ClNO,"InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)",CCCC(C)C(=O)NC1=CC(=C(C=C1)C)Cl,WGVWLKXZBUVUAM-UHFFFAOYSA-N,8,4.3,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,171,NA,85,NA,NA,2,3
16850,Fluorescein,332.3,C20H12O5,"InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,21-22H",C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O,GNBHRKFJIUUOQI-UHFFFAOYSA-N,15,3.4,100,16,4,17,NA,102,NA,NA,3631,581,145,617,NA,3704,NA,NA,5,239
16861,5-Fluorocytidine,261.209,C9H12FN3O5,"InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1",C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)F,STRZQWQNZQMHQR-UAKXSSHOSA-N,10,-2.1,1,NA,1,1,NA,3,NA,NA,66,NA,66,66,NA,197,NA,NA,4,6
16888,"Ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-hydroxy-2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium",765.9,C37H37N2O10S3,"InChI=1S/C37H36N2O10S3/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49)/p+1",CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O,VVJKKKDJADMKNM-UHFFFAOYSA-O,5,4.4,3,NA,NA,1,NA,NA,NA,NA,226,NA,NA,75,NA,NA,NA,NA,2,4
16903,[(S)-3-Carboxylato-2-(palmitoyloxy)propyl]trimethylaminium,400.6,C23H46NO4,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1/t21-/m0/s1",CCCCCCCCCCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C,XOMRRQXKHMYMOC-NRFANRHFSA-O,0,7.1,2,1,NA,1,NA,2,2,NA,129,64,NA,64,NA,129,129,NA,5,8
16907,Methyl thioglycolate,106.15,C3H6O2S,"InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3",COC(=O)CS,MKIJJIMOAABWGF-UHFFFAOYSA-N,12,0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
16923,Methylprednisolone hemisuccinate,474.5,C26H34O8,"InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O,IMBXEJJVJRTNOW-XYMSELFBSA-N,10,2.2,NA,1,NA,NA,NA,2,2,NA,NA,61,NA,NA,NA,144,116,NA,3,5
16928,Homovanillyl alcohol,168.19,C9H12O3,"InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3",COC1=C(C=CC(=C1)CCO)O,XHUBSJRBOQIZNI-UHFFFAOYSA-N,8,0.5,1,NA,NA,NA,NA,NA,1,NA,81,NA,NA,NA,NA,NA,81,NA,2,2
16939,Nile blue,318.4,C20H20N3O,"InChI=1S/C20H19N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12,21H,3-4H2,1-2H3/p+1",CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC,YQSIDWSTCJNDPD-UHFFFAOYSA-O,7,2.7,3,NA,NA,NA,NA,5,NA,NA,201,NA,NA,NA,NA,334,NA,NA,2,8
16950,L-Argininosuccinic acid,290.27,C10H18N4O6,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O,KDZOASGQNOPSCU-WDSKDSINSA-N,8,-4.7,9,1,NA,NA,NA,8,1,NA,524,58,NA,NA,NA,465,58,NA,4,19
16954,"2-[4-(Dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium",283.4,C17H19N2S,"InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1",CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C,FXEKRIDRIFBJOR-UHFFFAOYSA-N,8,4.7,932,68,29,227,NA,401,11,15,48227,3519,1501,11746,NA,20750,569,776,7,1683
16958,Didecyldimethylammonium,326.6,C22H48N,"InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1",CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,JGFDZZLUDWMUQH-UHFFFAOYSA-N,8,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
16968,"1,6-Heptadiene",96.17,C7H12,"InChI=1S/C7H12/c1-3-5-7-6-4-2/h3-4H,1-2,5-7H2",C=CCCCC=C,GEAWFZNTIFJMHR-UHFFFAOYSA-N,7,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
17005,alpha-Methyldopamine,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3",CC(CC1=CC(=C(C=C1)O)O)N,KSRGADMGIRTXAF-UHFFFAOYSA-N,9,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
17012,2-[4-[3-[2-(Trifluoromethyl)-9-thioxanthenylidene]propyl]-1-piperazinyl]ethanol,434.5,C23H25F3N2OS,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2",C1CN(CCN1CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,NJMYODHXAKYRHW-UHFFFAOYSA-N,8,4.5,4,7,NA,9,3,5,12,1,243,425,NA,546,182,303,728,61,7,41
17100,alpha-Terpineol,154.25,C10H18O,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3",CC1=CCC(CC1)C(C)(C)O,WUOACPNHFRMFPN-UHFFFAOYSA-N,15,1.8,5,1,NA,NA,NA,2,NA,NA,321,64,NA,NA,NA,128,NA,NA,3,8
17106,L-Fucose,164.16,C6H12O5,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1",C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O,SHZGCJCMOBCMKK-DHVFOXMCSA-N,10,-2.1,18,2,NA,3,NA,9,NA,NA,861,96,NA,143,NA,430,NA,NA,4,32
17111,2-(Dimethylamino)ethyl acrylate,143.18,C7H13NO2,"InChI=1S/C7H13NO2/c1-4-7(9)10-6-5-8(2)3/h4H,1,5-6H2,2-3H3",CN(C)CCOC(=O)C=C,DPBJAVGHACCNRL-UHFFFAOYSA-N,9,0.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
17117,Ethyl mercury,229.65,C2H5Hg,"InChI=1S/C2H5.Hg/c1-2;/h1H2,2H3;",CC[Hg],PJDVOLYULHZZAG-UHFFFAOYSA-N,5,NULL,2,NA,NA,1,NA,3,NA,NA,135,NA,NA,68,NA,203,NA,NA,3,6
17155,3-Phenyl-1H-pyrazole,144.17,C9H8N2,"InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)",C1=CC=C(C=C1)C2=CC=NN2,OEDUIFSDODUDRK-UHFFFAOYSA-N,8,1.9,2,NA,NA,NA,NA,3,NA,NA,139,NA,NA,NA,NA,208,NA,NA,2,5
17166,Non-2-enal,140.22,C9H16O,"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3",CCCCCCC=CC=O,BSAIUMLZVGUGKX-UHFFFAOYSA-N,8,3.1,1,NA,NA,2,NA,2,NA,NA,81,NA,NA,162,NA,162,NA,NA,3,5
17182,Dixyrazine,427.6,C24H33N3O2S,"InChI=1S/C24H33N3O2S/c1-20(18-26-12-10-25(11-13-26)14-16-29-17-15-28)19-27-21-6-2-4-8-23(21)30-24-9-5-3-7-22(24)27/h2-9,20,28H,10-19H2,1H3",CC(CN1CCN(CC1)CCOCCO)CN2C3=CC=CC=C3SC4=CC=CC=C42,MSYUMPGNGDNTIQ-UHFFFAOYSA-N,9,3.7,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,1,2
17203,4-(1-Hydroxyethyl)-2-methoxyphenol,168.19,C9H12O3,"InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3",CC(C1=CC(=C(C=C1)O)OC)O,BDRRAMWDUCXAKG-UHFFFAOYSA-N,6,0.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
17233,Butyrylcholine,174.26,C9H20NO2,"InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1",CCCC(=O)OCC[N+](C)(C)C,YRIBGSCJIMXMPJ-UHFFFAOYSA-N,8,1,10,2,NA,NA,NA,2,NA,1,768,154,NA,NA,NA,154,NA,77,4,15
17268,Physalaemin,1265.4,C58H84N14O16S,"InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)",CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4,SHSUJLMLURFKID-UHFFFAOYSA-N,7,-4.2,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
17288,Azetidine-2-carboxylic acid,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)",C1CNC1C(=O)O,IADUEWIQBXOCDZ-UHFFFAOYSA-N,9,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
17317,(3-Glycidoxypropyl)trimethoxysilane,236.34,C9H20O5Si,"InChI=1S/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3",CO[Si](CCCOCC1CO1)(OC)OC,BPSIOYPQMFLKFR-UHFFFAOYSA-N,11,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
17318,3-(Trimethoxysilyl)propyl methacrylate,248.35,C10H20O5Si,"InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3",CC(=C)C(=O)OCCC[Si](OC)(OC)OC,XDLMVUHYZWKMMD-UHFFFAOYSA-N,13,NULL,2,NA,NA,NA,NA,3,NA,NA,136,NA,NA,NA,NA,203,NA,NA,2,5
17355,Benzylacetone,148.2,C10H12O,"InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3",CC(=O)CCC1=CC=CC=C1,AKGGYBADQZYZPD-UHFFFAOYSA-N,13,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
17414,Disperse Orange 1,318.3,C18H14N4O2,"InChI=1S/C18H14N4O2/c23-22(24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H",C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-],YFVXLROHJBSEDW-UHFFFAOYSA-N,10,5.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
17429,N-Formylpiperidine,113.16,C6H11NO,"InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2",C1CCN(CC1)C=O,FEWLNYSYJNLUOO-UHFFFAOYSA-N,11,0,2,1,NA,NA,NA,NA,NA,NA,132,66,NA,NA,NA,NA,NA,NA,2,3
17461,Direct Blue 1,904.9,C34H28N6O16S4,"InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)",COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)OC)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O,OHMJKMNGYYWCHB-UHFFFAOYSA-N,13,3.6,2,1,NA,NA,NA,NA,NA,NA,163,82,NA,NA,NA,NA,NA,NA,2,3
17473,Uridine diphosphate glucuronic acid,580.28,C15H22N2O18P2,"InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O,HDYANYHVCAPMJV-LXQIFKJMSA-N,10,-6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
17507,"2,5-Dihydroxybenzenesulfonic Acid",190.18,C6H6O5S,"InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)",C1=CC(=C(C=C1O)S(=O)(=O)O)O,IKQCSJBQLWJEPU-UHFFFAOYSA-N,7,-0.1,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,93,NA,NA,2,2
17513,Acadesine,258.23,C9H14N4O5,"InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1",C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N,RTRQQBHATOEIAF-UUOKFMHZSA-N,15,-2.2,15,2,4,5,NA,19,1,1,804,107,214,268,NA,1019,54,54,7,47
17549,4-Nitrohippuric acid,224.17,C9H8N2O5,"InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)",C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-],XCMUCRMMVDSVEL-UHFFFAOYSA-N,9,-0.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
17560,Food Blue 1,749.9,C37H37N2O9S3,"InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1",CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O,CTRXDTYTAAKVSM-UHFFFAOYSA-O,9,4.8,1,NA,1,NA,NA,1,NA,NA,74,NA,74,NA,NA,74,NA,NA,3,3
17587,"N,N-Dimethylacrylamide",99.13,C5H9NO,"InChI=1S/C5H9NO/c1-4-5(7)6(2)3/h4H,1H2,2-3H3",CN(C)C(=O)C=C,YLGYACDQVQQZSW-UHFFFAOYSA-N,11,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
17595,1-Ethyl-2-pyrrolidinone,113.16,C6H11NO,"InChI=1S/C6H11NO/c1-2-7-5-3-4-6(7)8/h2-5H2,1H3",CCN1CCCC1=O,ZFPGARUNNKGOBB-UHFFFAOYSA-N,10,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
17676,Acetophenazine,411.6,C23H29N3O2S,"InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3",CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO,WNTYBHLDCKXEOT-UHFFFAOYSA-N,12,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
17705,Pinacyanol cation,353.5,C25H25N2,"InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1",CCN1C(=CC=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41,HQCBCYUEDZNVBO-UHFFFAOYSA-N,4,6.3,8,1,NA,2,NA,4,NA,NA,505,63,NA,126,NA,253,NA,NA,4,15
17869,2-(Dimethylamino)ethyl methacrylate,157.21,C8H15NO2,"InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3",CC(=C)C(=O)OCCN(C)C,JKNCOURZONDCGV-UHFFFAOYSA-N,14,1.2,2,NA,NA,NA,NA,3,NA,NA,121,NA,NA,NA,NA,182,NA,NA,2,5
17905,1-Octadecanethiol,286.6,C18H38S,"InChI=1S/C18H38S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3",CCCCCCCCCCCCCCCCCCS,QJAOYSPHSNGHNC-UHFFFAOYSA-N,9,9.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
17913,"3,4-Dihydroxy-3-cyclobutene-1,2-dione",114.06,C4H2O4,InChI=1S/C4H2O4/c5-1-2(6)4(8)3(1)7/h5-6H,C1(=C(C(=O)C1=O)O)O,PWEBUXCTKOWPCW-UHFFFAOYSA-N,10,-0.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
17925,Delorazepam,305.2,C15H10Cl2N2O,"InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl,CHIFCDOIPRCHCF-UHFFFAOYSA-N,14,3.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,1,1
18021,4-Cyanobiphenyl,179.22,C13H9N,InChI=1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,C1=CC=C(C=C1)C2=CC=C(C=C2)C#N,BPMBNLJJRKCCRT-UHFFFAOYSA-N,8,3.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
18026,Butaxamine,267.36,C15H25NO3,"InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3",CC(C(C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C,TWUSDDMONZULSC-UHFFFAOYSA-N,9,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
18046,"2-Amino-4,5,6,7-tetrahydrobenzothiazole",154.24,C7H10N2S,"InChI=1S/C7H10N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)",C1CCC2=C(C1)N=C(S2)N,SMWAOXCEPHEGFV-UHFFFAOYSA-N,7,1.5,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
18047,Toliprolol,223.31,C13H21NO2,"InChI=1S/C13H21NO2/c1-10(2)14-8-12(15)9-16-13-6-4-5-11(3)7-13/h4-7,10,12,14-15H,8-9H2,1-3H3",CC1=CC(=CC=C1)OCC(CNC(C)C)O,NXQMNKUGGYNLBY-UHFFFAOYSA-N,9,1.9,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
18058,Thymine glycol,160.13,C5H8N2O4,"InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)",CC1(C(NC(=O)NC1=O)O)O,GUKSGXOLJNWRLZ-UHFFFAOYSA-N,6,-2,2,1,NA,NA,NA,3,NA,1,141,70,NA,NA,NA,211,NA,70,4,7
18066,"1,2,3,4-Tetrahydro-1-naphthylamine",147.22,C10H13N,"InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2",C1CC(C2=CC=CC=C2C1)N,JRZGPXSSNPTNMA-UHFFFAOYSA-N,7,1.6,NA,NA,NA,2,1,NA,2,NA,NA,NA,NA,159,79,NA,159,NA,3,5
18068,Galactose-uridine-5'-diphosphate,566.3,C15H24N2O17P2,"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O,HSCJRCZFDFQWRP-ABVWGUQPSA-N,10,-6.3,2,NA,NA,NA,NA,5,NA,NA,125,NA,NA,NA,NA,293,NA,NA,2,7
18177,Dichloroacetonitrile,109.94,C2HCl2N,InChI=1S/C2HCl2N/c3-2(4)1-5/h2H,C(#N)C(Cl)Cl,STZZWJCGRKXEFF-UHFFFAOYSA-N,13,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
18283,Stavudine,224.21,C10H12N2O4,"InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO,XNKLLVCARDGLGL-JGVFFNPUSA-N,15,-0.8,1,7,NA,2,NA,3,1,NA,52,365,NA,104,NA,156,52,NA,5,14
18381,Dicloxacillin,470.3,C19H17Cl2N3O5S,"InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,YFAGHNZHGGCZAX-JKIFEVAISA-N,15,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
18450,"2-Chloro-4,6-dimethoxy-1,3,5-triazine",175.57,C5H6ClN3O2,InChI=1S/C5H6ClN3O2/c1-10-4-7-3(6)8-5(9-4)11-2/h1-2H3,COC1=NC(=NC(=N1)Cl)OC,GPIQOFWTZXXOOV-UHFFFAOYSA-N,6,1.5,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,NA,NA,NA,NA,NA,1,2
18462,Camphorsulfonic acid,232.3,C10H16O4S,"InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)",CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C,MIOPJNTWMNEORI-UHFFFAOYSA-N,8,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
18465,Dhpta,322.27,C11H18N2O9,"InChI=1S/C11H18N2O9/c14-7(1-12(3-8(15)16)4-9(17)18)2-13(5-10(19)20)6-11(21)22/h7,14H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",C(C(CN(CC(=O)O)CC(=O)O)O)N(CC(=O)O)CC(=O)O,WYMDDFRYORANCC-UHFFFAOYSA-N,8,-6.5,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,137,69,NA,2,3
18502,Cyclohexyl isocyanate,125.17,C7H11NO,"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2",C1CCC(CC1)N=C=O,KQWGXHWJMSMDJJ-UHFFFAOYSA-N,13,2.8,4,6,NA,NA,NA,3,NA,NA,250,375,NA,NA,NA,187,NA,NA,3,13
18519,Tetrahydropapaveroline,287.31,C16H17NO4,"InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2",C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O,ABXZOXDTHTTZJW-UHFFFAOYSA-N,9,1.9,NA,NA,NA,11,1,5,9,NA,NA,NA,NA,812,74,369,665,NA,4,26
18520,Alipamide,277.73,C9H12ClN3O3S,"InChI=1S/C9H12ClN3O3S/c1-13(2)12-9(14)6-3-4-7(10)8(5-6)17(11,15)16/h3-5H,1-2H3,(H,12,14)(H2,11,15,16)",CN(C)NC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N,NJYBZXINKWROMG-UHFFFAOYSA-N,6,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
18529,"1,2,5,6,9,10-Hexabromocyclododecane",641.7,C12H18Br6,"InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2",C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br,DEIGXXQKDWULML-UHFFFAOYSA-N,12,7.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
18539,"1,2,3,4-Tetrahydro-5-aminoacridine",198.26,C13H14N2,"InChI=1S/C13H14N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h3,5-6,8H,1-2,4,7,14H2",C1CCC2=C(C1)C=C3C=CC=C(C3=N2)N,MOWGHIVIVXUXBY-UHFFFAOYSA-N,7,2.7,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
18551,Benapryzine,341.4,C21H27NO3,"InChI=1S/C21H27NO3/c1-3-15-22(4-2)16-17-25-20(23)21(24,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,24H,3-4,15-17H2,1-2H3",CCCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O,PYPJRLVCFAVWFR-UHFFFAOYSA-N,4,3.2,NA,NA,NA,5,1,NA,5,NA,NA,NA,NA,438,88,NA,438,NA,3,11
18630,4-Hydroxypent-3-en-2-one,100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3",CC(=CC(=O)C)O,POILWHVDKZOXJZ-UHFFFAOYSA-N,5,0.8,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,NA,NA,NA,NA,NA,1,2
18635,3-(Methylthio)propionaldehyde,104.17,C4H8OS,"InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3",CSCCC=O,CLUWOWRTHNNBBU-UHFFFAOYSA-N,15,0.3,2,NA,NA,NA,NA,1,NA,NA,149,NA,NA,NA,NA,75,NA,NA,2,3
18689,Trimethylolpropane trimethacrylate,338.4,C18H26O6,"InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3",CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,OKKRPWIIYQTPQF-UHFFFAOYSA-N,11,3.8,3,1,NA,NA,NA,1,NA,NA,208,69,NA,NA,NA,69,NA,NA,3,5
18713,2-Amino-4-methoxybutyric acid,133.15,C5H11NO3,"InChI=1S/C5H11NO3/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",COCCC(C(=O)O)N,KFHRMMHGGBCRIV-UHFFFAOYSA-N,6,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
18725,Tris(2-ethylhexyl) trimellitate,546.8,C33H54O6,"InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3",CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC,KRADHMIOFJQKEZ-UHFFFAOYSA-N,15,10.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
18730,Fluorescein-5-isothiocyanate,389.4,C21H11NO5S,"InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H",C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O,MHMNJMPURVTYEJ-UHFFFAOYSA-N,11,4.8,94,4,4,53,NA,107,4,1,3672,156,156,2070,NA,4180,156,39,7,267
18756,beta-Ocimene,136.23,C10H16,"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3",CC(=CCC=C(C)C=C)C,IHPKGUQCSIINRJ-UHFFFAOYSA-N,11,4.3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
18818,Sabinene,136.23,C10H16,"InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3",CC(C)C12CCC(=C)C1C2,NDVASEGYNIMXJL-UHFFFAOYSA-N,11,3.1,2,1,NA,NA,NA,1,NA,NA,138,69,NA,NA,NA,69,NA,NA,3,4
18827,1-Octen-3-OL,128.21,C8H16O,"InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3",CCCCCC(C=C)O,VSMOENVRRABVKN-UHFFFAOYSA-N,12,2.6,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,208,NA,69,69,NA,3,5
18831,"6-Chloro-1,3,5-triazine-2,4-diamine",145.55,C3H4ClN5,"InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)",C1(=NC(=NC(=N1)Cl)N)N,FVFVNNKYKYZTJU-UHFFFAOYSA-N,10,-0.1,8,NA,2,2,NA,6,4,NA,460,NA,115,115,NA,345,230,NA,5,22
18840,Cyclopentanecarboxylic acid,114.14,C6H10O2,"InChI=1S/C6H10O2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H,7,8)",C1CCC(C1)C(=O)O,JBDSSBMEKXHSJF-UHFFFAOYSA-N,10,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
18874,2-(2-Hydroxyphenyl)benzothiazole,227.28,C13H9NOS,"InChI=1S/C13H9NOS/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h1-8,15H",C1=CC=C(C(=C1)C2=NC3=CC=CC=C3S2)O,MVVGSPCXHRFDDR-UHFFFAOYSA-N,10,3.9,2,NA,NA,1,NA,NA,NA,NA,166,NA,NA,83,NA,NA,NA,NA,2,3
18897,Glucosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3?,4-,5?,6-/m0/s1",C(C1[C@@H](C(C([C@H](O1)O)N)O)O)O,MSWZFWKMSRAUBD-GQNBSWLHSA-N,6,-2.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
18950,D-Mannose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O,WQZGKKKJIJFFOK-QTVWNMPRSA-N,11,-2.6,40,5,2,15,NA,43,2,1,1655,207,83,621,NA,1779,83,41,7,108
18985,Anabaseine,160.22,C10H12N2,"InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2",C1CCN=C(C1)C2=CN=CC=C2,AUBPMADJYNSPOA-UHFFFAOYSA-N,11,1,11,1,NA,NA,NA,4,NA,NA,850,77,NA,NA,NA,309,NA,NA,3,16
18986,5-Methoxyindole-3-acetic acid,205.21,C11H11NO3,"InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)",COC1=CC2=C(C=C1)NC=C2CC(=O)O,COCNDHOPIHDTHK-UHFFFAOYSA-N,11,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
19001,"1,4-Dithiothreitol",154.3,C4H10O2S2,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2",C(C(C(CS)O)O)S,VHJLVAABSRFDPM-UHFFFAOYSA-N,12,-0.4,44,6,9,23,NA,61,4,NA,2053,280,420,1073,NA,2847,187,NA,6,147
19003,Cyclacillin,341.4,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9+,11-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C,HGBLNBBNRORJKI-WCABBAIRSA-N,12,1.3,NA,1,NA,28,1,NA,1,NA,NA,71,NA,1987,71,NA,71,NA,4,31
19009,Palmatine,352.4,C21H22NO4,"InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1",COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC,QUCQEUCGKKTEBI-UHFFFAOYSA-N,12,3.7,15,5,NA,3,NA,4,NA,NA,969,323,NA,194,NA,258,NA,NA,4,27
19042,Pentaerythritol triacrylate,298.29,C14H18O7,"InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2",C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,HVVWZTWDBSEWIH-UHFFFAOYSA-N,11,1.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
19048,Thiochroman-4-one,164.23,C9H8OS,"InChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2",C1CSC2=CC=CC=C2C1=O,CVQSWZMJOGOPAV-UHFFFAOYSA-N,6,1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
19080,9-Amino-6-chloro-2-methoxyacridine,258.7,C14H11ClN2O,"InChI=1S/C14H11ClN2O/c1-18-9-3-5-12-11(7-9)14(16)10-4-2-8(15)6-13(10)17-12/h2-7H,1H3,(H2,16,17)",COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)N,IHHSSHCBRVYGJX-UHFFFAOYSA-N,11,3.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
19090,Megestrol,342.5,C22H30O3,"InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1",CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C,VXIMPSPISRVBPZ-NWUMPJBXSA-N,13,2.6,2,1,NA,NA,NA,1,NA,NA,134,67,NA,NA,NA,67,NA,NA,3,4
19104,Anisoperidone,335.4,C22H25NO2,"InChI=1S/C22H25NO2/c1-25-21-11-9-20(10-12-21)22(24)8-5-15-23-16-13-19(14-17-23)18-6-3-2-4-7-18/h2-4,6-7,9-13H,5,8,14-17H2,1H3",COC1=CC=C(C=C1)C(=O)CCCN2CCC(=CC2)C3=CC=CC=C3,PRKMKMJCQDPUKG-UHFFFAOYSA-N,4,4.5,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
19143,Cyclazocine,271.4,C18H25NO,"InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3",CC1C2CC3=C(C1(CCN2CC4CC4)C)C=C(C=C3)O,YQYVFVRQLZMJKJ-UHFFFAOYSA-N,13,2.6,NA,1,NA,NA,NA,1,NA,NA,NA,71,NA,NA,NA,71,NA,NA,2,2
19154,"N-[2-(Dimethylamino)ethyl]-2-(2-ethylbutoxy)-N-methyl-2,2-diphenylacetamide",396.6,C25H36N2O2,"InChI=1S/C25H36N2O2/c1-6-21(7-2)20-29-25(22-14-10-8-11-15-22,23-16-12-9-13-17-23)24(28)27(5)19-18-26(3)4/h8-17,21H,6-7,18-20H2,1-5H3",CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N(C)CCN(C)C,VNQIFVJQDABIJA-UHFFFAOYSA-N,0,4.9,48,9,2,16,NA,37,2,4,2302,432,96,767,NA,1775,96,192,7,118
19161,Bumadizone,326.4,C19H22N2O3,"InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)",CCCCC(C(=O)N(C1=CC=CC=C1)NC2=CC=CC=C2)C(=O)O,FLWFHHFTIRLFPV-UHFFFAOYSA-N,11,4.9,1,NA,NA,2,NA,1,NA,NA,68,NA,NA,137,NA,68,NA,NA,3,4
19191,"2-[7-[1,1-Dimethyl-3-(4-sulfobutyl)-1H-benzo[e]indole-2(3H)-ylidene]-1,3,5-heptatrienyl]-3-(4-sulfonatobutyl)-1,1-dimethyl-1H-benzo[e]indole-3-ium",754,C43H49N2O6S2,"InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1",CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C,BDBMLMBYCXNVMC-UHFFFAOYSA-O,3,8.6,7,3,NA,NA,NA,12,NA,NA,289,124,NA,NA,NA,495,NA,NA,3,22
19212,Ecdysone,464.6,C27H44O6,"InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1",C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CCC(C)(C)O)O,UPEZCKBFRMILAV-JMZLNJERSA-N,9,1.7,4,NA,4,2,NA,16,NA,1,240,NA,240,120,NA,958,NA,60,5,27
19220,1-Benzyl-4-piperidone,189.25,C12H15NO,"InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2",C1CN(CCC1=O)CC2=CC=CC=C2,SJZKULRDWHPHGG-UHFFFAOYSA-N,7,1.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
19233,"(2R,3R,4S,5S)-2,3,4,5-Tetrahydroxyhexanal",164.16,C6H12O5,"InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1",C[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O,PNNNRSAQSRJVSB-BXKVDMCESA-N,9,-2.4,3,23,NA,1,NA,1,1,NA,176,1350,NA,59,NA,59,59,NA,5,29
19235,UDP-xylose,536.28,C14H22N2O16P2,"InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1",C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O,DQQDLYVHOTZLOR-OCIMBMBZSA-N,7,-6.6,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
19241,N-Butylbenzenesulfonamide,213.3,C10H15NO2S,"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3",CCCCNS(=O)(=O)C1=CC=CC=C1,IPRJXAGUEGOFGG-UHFFFAOYSA-N,13,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
19255,Dotriacontanoic acid,480.8,C32H64O2,"InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,ICAIHSUWWZJGHD-UHFFFAOYSA-N,6,15,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
19310,Dimethyl trisulfide,126.3,C2H6S3,InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3,CSSSC,YWHLKYXPLRWGSE-UHFFFAOYSA-N,9,1.3,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
19335,N-Hydroxy-3-phenylprop-2-enamide,163.17,C9H9NO2,"InChI=1S/C9H9NO2/c11-9(10-12)7-6-8-4-2-1-3-5-8/h1-7,12H,(H,10,11)",C1=CC=C(C=C1)C=CC(=O)NO,UVDDFTZLVFIQFL-UHFFFAOYSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
19354,Methyl vinyl sulfone,106.15,C3H6O2S,"InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3",CS(=O)(=O)C=C,WUIJTQZXUURFQU-UHFFFAOYSA-N,9,0.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,2,2
19395,Sulfotep,322.3,C8H20O5P2S2,"InChI=1S/C8H20O5P2S2/c1-5-9-14(16,10-6-2)13-15(17,11-7-3)12-8-4/h5-8H2,1-4H3",CCOP(=S)(OCC)OP(=S)(OCC)OCC,XIUROWKZWPIAIB-UHFFFAOYSA-N,15,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
19493,Parnate,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1",C1[C@H]([C@@H]1N)C2=CC=CC=C2,AELCINSCMGFISI-DTWKUNHWSA-N,15,1.5,10,4,NA,20,1,14,10,1,571,228,NA,1141,57,799,571,57,7,60
19499,2-Butenoic acid,86.09,C4H6O2,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)",CC=CC(=O)O,LDHQCZJRKDOVOX-UHFFFAOYSA-N,7,0.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,2,2
19509,2-Pyridinemethanamine,108.14,C6H8N2,"InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2",C1=CC=NC(=C1)CN,WOXFMYVTSLAQMO-UHFFFAOYSA-N,12,-0.2,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
19520,Nonachlor,444.2,C10H5Cl9,"InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H",C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,OCHOKXCPKDPNQU-UHFFFAOYSA-N,11,5.2,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
19539,3-Phenoxybenzoic acid,214.22,C13H10O3,"InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)",C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O,NXTDJHZGHOFSQG-UHFFFAOYSA-N,14,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
19583,Glenbar,348,C10H6Cl4O3S,InChI=1S/C10H6Cl4O3S/c1-17-9(15)3-5(11)7(13)4(10(16)18-2)8(14)6(3)12/h1-2H3,COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)SC)Cl)Cl,KNDXZFMNQKSIHU-UHFFFAOYSA-N,7,4.9,1,2,NA,NA,NA,1,NA,NA,91,182,NA,NA,NA,91,NA,NA,3,4
19602,2-Pentylfuran,138.21,C9H14O,"InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3",CCCCCC1=CC=CO1,YVBAUDVGOFCUSG-UHFFFAOYSA-N,12,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
19649,Streptomycin,581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1",C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-HZYVHMACSA-N,17,-8,5,7,1,3,NA,6,2,NA,199,278,40,119,NA,238,79,NA,6,24
19659,1-Oxidopyridine-2-thione,126.16,C5H4NOS,InChI=1S/C5H4NOS/c7-6-4-2-1-3-5(6)8/h1-4H/q-1,C1=CC(=S)N(C=C1)[O-],WLPOMAGOKQZDIN-UHFFFAOYSA-N,1,0.4,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
19675,Piperacetazine,410.6,C24H30N2O2S,"InChI=1S/C24H30N2O2S/c1-18(28)20-7-8-24-22(17-20)26(21-5-2-3-6-23(21)29-24)13-4-12-25-14-9-19(10-15-25)11-16-27/h2-3,5-8,17,19,27H,4,9-16H2,1H3",CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO,BTFMCMVEUCGQDX-UHFFFAOYSA-N,11,4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,1,1
19707,"2,3-Hexanedione",114.14,C6H10O2,"InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3",CCCC(=O)C(=O)C,MWVFCEVNXHTDNF-UHFFFAOYSA-N,12,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
19725,alpha-Copaene,204.35,C15H24,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3",CC1=CCC2C3C1C2(CCC3C(C)C)C,VLXDPFLIRFYIME-UHFFFAOYSA-N,6,4.5,2,NA,NA,NA,NA,1,NA,NA,149,NA,NA,NA,NA,75,NA,NA,2,3
19732,Anazolene,629.6,C26H19N3O10S3,"InChI=1S/C26H19N3O10S3/c30-23-14-18(41(34,35)36)12-15-11-17(40(31,32)33)13-22(25(15)23)29-28-20-9-10-21(27-16-5-2-1-3-6-16)26-19(20)7-4-8-24(26)42(37,38)39/h1-14,27,30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)",C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O,QFVHZQCOUORWEI-UHFFFAOYSA-N,5,3.6,7,1,NA,NA,NA,11,1,NA,416,59,NA,NA,NA,654,59,NA,4,20
19849,1-Methylquinolinium,144.19,C10H10N,"InChI=1S/C10H10N/c1-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3/q+1",C[N+]1=CC=CC2=CC=CC=C21,RTQPKEOYPPMVGQ-UHFFFAOYSA-N,6,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
19851,N-Methylisoquinolinium,144.19,C10H10N,"InChI=1S/C10H10N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3/q+1",C[N+]1=CC2=CC=CC=C2C=C1,ZONQVNWUCWMRBX-UHFFFAOYSA-N,6,1.4,NA,NA,NA,8,NA,1,5,NA,NA,NA,NA,669,NA,84,418,NA,3,14
19909,"2-Amino-1,3,4-thiadiazole",101.13,C2H3N3S,"InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)",C1=NN=C(S1)N,QUKGLNCXGVWCJX-UHFFFAOYSA-N,11,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
19910,Nitroxoline,190.16,C9H6N2O3,"InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H",C1=CC2=C(C=CC(=C2N=C1)O)[N+](=O)[O-],RJIWZDNTCBHXAL-UHFFFAOYSA-N,14,2.1,2,NA,NA,NA,NA,2,NA,NA,139,NA,NA,NA,NA,139,NA,NA,2,4
20038,1-Phenylpiperidine,161.24,C11H15N,"InChI=1S/C11H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-8H,2,5-6,9-10H2",C1CCN(CC1)C2=CC=CC=C2,LLSKXGRDUPMXLC-UHFFFAOYSA-N,7,3,2,NA,1,3,NA,NA,1,NA,148,NA,74,222,NA,NA,74,NA,4,7
20058,Uridine triacetate,370.31,C15H18N2O9,"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13-,14-/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,AUFUWRKPQLGTGF-FMKGYKFTSA-N,9,-0.5,2,NA,4,2,NA,5,NA,NA,152,NA,304,152,NA,380,NA,NA,4,13
20194,"1,4-Pentanediamine, N1,N1-bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-",468.8,C23H28Cl3N3O,"InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)",CC(CCCN(CCCl)CCCl)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC,UKOBAUFLOGFCMV-UHFFFAOYSA-N,8,6.5,1,1,NA,NA,NA,1,NA,NA,76,76,NA,NA,NA,76,NA,NA,3,3
20279,Cladribine,285.69,C10H12ClN5O3,"InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O,PTOAARAWEBMLNO-KVQBGUIXSA-N,16,0.8,1,1,NA,1,NA,22,NA,NA,51,51,NA,51,NA,1129,NA,NA,4,25
20342,Mono(2-ethylhexyl) adipate,258.35,C14H26O4,"InChI=1S/C14H26O4/c1-3-5-8-12(4-2)11-18-14(17)10-7-6-9-13(15)16/h12H,3-11H2,1-2H3,(H,15,16)",CCCCC(CC)COC(=O)CCCCC(=O)O,MBGYSHXGENGTBP-UHFFFAOYSA-N,9,3.4,1,NA,1,3,NA,NA,1,NA,76,NA,76,228,NA,NA,76,NA,4,6
20345,Kinetin riboside,347.33,C15H17N5O5,"InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1",C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,CAGLGYNQQSIUGX-SDBHATRESA-N,9,0.2,NA,1,NA,1,NA,2,NA,NA,NA,80,NA,80,NA,161,NA,NA,3,4
20353,Vitamin e succinate,530.8,C33H54O5,"InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1",CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C,IELOKBJPULMYRW-NJQVLOCASA-N,15,10.2,3,NA,NA,3,NA,3,NA,NA,178,NA,NA,178,NA,178,NA,NA,3,9
20369,"Cinnamylamine, (E)-",133.19,C9H11N,"InChI=1S/C9H11N/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8,10H2",C1=CC=C(C=C1)C=CCN,RDAFNSMYPSHCBK-UHFFFAOYSA-N,3,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
20382,Tarichatoxin,319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4+,5+,6-,7+,9+,10-,11-/m1/s1",C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@@](O2)(O[C@H]1C4O)O)O)N)O)O)O,CFMYXEVWODSLAX-XMVQEDPJSA-N,11,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
20393,2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid,278.34,C16H22O4,"InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)",CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O,DJDSLBVSSOQSLW-UHFFFAOYSA-N,13,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,1,1
20401,5-Methoxyindole-2-carboxylic acid,191.18,C10H9NO3,"InChI=1S/C10H9NO3/c1-14-7-2-3-8-6(4-7)5-9(11-8)10(12)13/h2-5,11H,1H3,(H,12,13)",COC1=CC2=C(C=C1)NC(=C2)C(=O)O,YEBJVSLNUMZXRJ-UHFFFAOYSA-N,8,2.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
20441,N-Methyliminodiacetic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c1-6(2-4(7)8)3-5(9)10/h2-3H2,1H3,(H,7,8)(H,9,10)",CN(CC(=O)O)CC(=O)O,XWSGEVNYFYKXCP-UHFFFAOYSA-N,7,-3.3,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
20442,Propylenediamine tetra-acetic acid,306.27,C11H18N2O8,"InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)",CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,XNCSCQSQSGDGES-UHFFFAOYSA-N,8,-5.4,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
20467,5-Aminotetrazole,85.07,CH3N5,"InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)",C1(=NNN=N1)N,ULRPISSMEBPJLN-UHFFFAOYSA-N,8,-0.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
20469,Beclomethasone,408.9,C22H29ClO5,"InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C,NBMKJKDGKREAPL-DVTGEIKXSA-N,14,2.2,1,NA,NA,NA,NA,1,NA,NA,54,NA,NA,NA,NA,54,NA,NA,2,2
20484,Fructosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,8-11H,1-2,7H2/t3-,4-,5+,6-/m1/s1",C1[C@H]([C@H]([C@@H]([C@](O1)(CN)O)O)O)O,IXZISFNWUWKBOM-ARQDHWQXSA-N,6,-3.1,12,2,NA,1,NA,5,NA,NA,612,102,NA,51,NA,255,NA,NA,4,20
20485,Tabersonine,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1",CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC,FNGGIPWAZSFKCN-ACRUOGEOSA-N,8,3.4,3,1,NA,NA,NA,1,NA,NA,236,79,NA,NA,NA,79,NA,NA,3,5
20525,"2,4,5-Trimethoxybenzaldehyde",196.2,C10H12O4,"InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3",COC1=CC(=C(C=C1C=O)OC)OC,IAJBQAYHSQIQRE-UHFFFAOYSA-N,13,1.3,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,NA,NA,NA,1,2
20544,Acetylthiocholine,162.28,C7H16NOS,"InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1",CC(=O)SCC[N+](C)(C)C,GFFIJCYHQYHUHB-UHFFFAOYSA-N,8,0.7,15,2,1,3,NA,5,1,1,1016,150,75,203,NA,339,75,75,7,28
20560,Senecioic acid amide,99.13,C5H9NO,"InChI=1S/C5H9NO/c1-4(2)3-5(6)7/h3H,1-2H3,(H2,6,7)",CC(=CC(=O)N)C,WHNPOQXWAMXPTA-UHFFFAOYSA-N,6,0.6,3,NA,NA,NA,NA,NA,NA,NA,246,NA,NA,NA,NA,NA,NA,NA,1,3
20667,Dodecyl ether,354.7,C24H50O,"InChI=1S/C24H50O/c1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3",CCCCCCCCCCCCOCCCCCCCCCCCC,CMCBDXRRFKYBDG-UHFFFAOYSA-N,7,11.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
20689,Butyrylthiocholine,190.33,C9H20NOS,"InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1",CCCC(=O)SCC[N+](C)(C)C,AWBGQVBMGBZGLS-UHFFFAOYSA-N,8,1.5,6,1,NA,1,NA,2,1,1,437,80,NA,73,NA,161,80,80,6,12
20695,4-Hydroxypyrimidine,96.09,C4H4N2O,"InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)",C1=CN=CNC1=O,DNCYBUMDUBHIJZ-UHFFFAOYSA-N,8,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
20727,2-(Methylamino)pyridine,108.14,C6H8N2,"InChI=1S/C6H8N2/c1-7-6-4-2-3-5-8-6/h2-5H,1H3,(H,7,8)",CNC1=CC=CC=N1,SVEUVITYHIHZQE-UHFFFAOYSA-N,8,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
20789,(beta-Methylphenethyl)carbamic acid 2-hydroxyethyl ester,223.27,C12H17NO3,"InChI=1S/C12H17NO3/c1-10(11-5-3-2-4-6-11)9-13-12(15)16-8-7-14/h2-6,10,14H,7-9H2,1H3,(H,13,15)",CC(CNC(=O)OCCO)C1=CC=CC=C1,ICWSHDGEMYAGOW-UHFFFAOYSA-N,4,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
20825,N-Phthaloylglycine,205.17,C10H7NO4,"InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)",C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)O,WQINSVOOIJDOLJ-UHFFFAOYSA-N,9,0.9,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
20844,"1,2-Dehydrosalsolinol",177.2,C10H11NO2,"InChI=1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3",CC1=NCCC2=CC(=C(C=C12)O)O,DWHSGRLKLUGKOU-UHFFFAOYSA-N,6,0.9,NA,NA,NA,1,NA,3,1,NA,NA,NA,NA,84,NA,252,84,NA,3,5
20935,Piperidin-1-ol,101.15,C5H11NO,"InChI=1S/C5H11NO/c7-6-4-2-1-3-5-6/h7H,1-5H2",C1CCN(CC1)O,LKPFBGKZCCBZDK-UHFFFAOYSA-N,7,0.8,1,1,NA,NA,NA,NA,NA,NA,81,81,NA,NA,NA,NA,NA,NA,2,2
20970,"1,3-Dithiolane",106.21,C3H6S2,InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2,C1CSCS1,IMLSAISZLJGWPP-UHFFFAOYSA-N,7,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
20992,"1,6-Bismaleimidohexane",276.29,C14H16N2O4,"InChI=1S/C14H16N2O4/c17-11-5-6-12(18)15(11)9-3-1-2-4-10-16-13(19)7-8-14(16)20/h5-8H,1-4,9-10H2",C1=CC(=O)N(C1=O)CCCCCCN2C(=O)C=CC2=O,PYVHLZLQVWXBDZ-UHFFFAOYSA-N,9,0.2,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
21027,2-Chloro-4-nitroanisole,187.58,C7H6ClNO3,"InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3",COC1=C(C=C(C=C1)[N+](=O)[O-])Cl,DLJPNXLHWMRQIQ-UHFFFAOYSA-N,6,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
21080,"N,N-Dicyclohexyl-2-benzothiazolesulfenamide",346.6,C19H26N2S2,"InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2",C1CCC(CC1)N(C2CCCCC2)SC3=NC4=CC=CC=C4S3,CMAUJSNXENPPOF-UHFFFAOYSA-N,11,6.7,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
21100,Metanephrine,197.23,C10H15NO3,"InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3",CNCC(C1=CC(=C(C=C1)O)OC)O,JWJCTZKFYGDABJ-UHFFFAOYSA-N,8,-1,2,NA,NA,6,NA,NA,4,NA,114,NA,NA,343,NA,NA,229,NA,3,12
21102,Benorilate,313.3,C17H15NO5,"InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)",CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=CC=C2OC(=O)C,FEJKLNWAOXSSNR-UHFFFAOYSA-N,13,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
21109,Trimetazidine,266.34,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16/h4-5,15H,6-10H2,1-3H3",COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC,UHWVSEOVJBQKBE-UHFFFAOYSA-N,13,1,4,1,NA,6,9,2,15,1,220,55,NA,329,494,110,823,55,7,38
21157,Buthionine sulfoximine,222.31,C8H18N2O3S,"InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)",CCCCS(=N)(=O)CCC(C(=O)O)N,KJQFBVYMGADDTQ-UHFFFAOYSA-N,12,-0.6,21,1,2,43,NA,62,2,NA,1083,52,103,2219,NA,3199,103,NA,6,131
21163,"5,6-Dihydroxytryptamine",192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c11-2-1-6-5-12-8-4-10(14)9(13)3-7(6)8/h3-5,12-14H,1-2,11H2",C1=C2C(=CC(=C1O)O)NC=C2CCN,SKOKLDQYOKPCPU-UHFFFAOYSA-N,8,-0.1,1,NA,NA,1,NA,6,NA,NA,68,NA,NA,68,NA,405,NA,NA,3,8
21236,L-Norleucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",CCCC[C@@H](C(=O)O)N,LRQKBLKVPFOOQJ-YFKPBYRVSA-N,11,-1.5,20,NA,NA,NA,NA,9,NA,NA,1307,NA,NA,NA,NA,588,NA,NA,2,29
21319,Flucloxacillin,453.9,C19H17ClFN3O5S,"InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1",CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,UIOFUWFRIANQPC-JKIFEVAISA-N,14,2.6,NA,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,1,2
21357,Phenyl thiocyanate,135.19,C7H5NS,InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H,C1=CC=C(C=C1)SC#N,YXCDJKQYFBEAOU-UHFFFAOYSA-N,7,2.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
21387,1-Hydroxypyrene,218.25,C16H10O,"InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H",C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O,BIJNHUAPTJVVNQ-UHFFFAOYSA-N,11,4.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,123,NA,NA,1,2
21450,4-Aminobenzohydrazide,151.17,C7H9N3O,"InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)",C1=CC(=CC=C1C(=O)NN)N,WPBZMCGPFHZRHJ-UHFFFAOYSA-N,11,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
21501,5-Nitroindazole,163.13,C7H5N3O2,"InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)",C1=CC2=C(C=C1[N+](=O)[O-])C=NN2,WSGURAYTCUVDQL-UHFFFAOYSA-N,11,2,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,1,2
21507,"2-Amino-4,6-dimethylpyridine",122.17,C7H10N2,"InChI=1S/C7H10N2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3,(H2,8,9)",CC1=CC(=NC(=C1)N)C,BRBUBVKGJRPRRD-UHFFFAOYSA-N,12,1.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
21630,Octyl methoxycinnamate,290.4,C18H26O3,"InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3",CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC,YBGZDTIWKVFICR-UHFFFAOYSA-N,14,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
21632,"1-Propanone, 1-(3,4-dihydroxyphenyl)-2-methyl-",180.2,C10H12O3,"InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3",CC(C)C(=O)C1=CC(=C(C=C1)O)O,VDQLKIBLTMPAHI-UHFFFAOYSA-N,9,2.6,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,235,NA,NA,78,NA,2,4
21644,1-Propylpiperidine,127.23,C8H17N,"InChI=1S/C8H17N/c1-2-6-9-7-4-3-5-8-9/h2-8H2,1H3",CCCN1CCCCC1,VTDIWMPYBAVEDY-UHFFFAOYSA-N,7,2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
21648,4-(4-Hydroxyphenyl)-2-butanone,164.2,C10H12O2,"InChI=1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3",CC(=O)CCC1=CC=C(C=C1)O,NJGBTKGETPDVIK-UHFFFAOYSA-N,13,1.5,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
21694,1-Nitropyrene,247.25,C16H9NO2,InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-],ALRLPDGCPYIVHP-UHFFFAOYSA-N,14,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
21700,Beclomethasone dipropionate,521,C28H37ClO7,"InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1",CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC,KUVIULQEHSCUHY-XYWKZLDCSA-N,15,3,2,3,NA,1,NA,NA,NA,NA,104,155,NA,52,NA,NA,NA,NA,3,6
21704,Vidarabine,267.24,C10H13N5O4,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7+,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N,OIRDTQYFTABQOQ-UHTZMRCNSA-N,16,-1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,NA,NA,1,1
21706,Diadenosine tetraphosphate,836.4,C20H28N10O19P4,"InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N,YOAHKNVSNCMZGQ-XPWFQUROSA-N,10,-8.3,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,68,NA,264,NA,NA,2,5
21722,Iprindole,284.4,C19H28N2,"InChI=1S/C19H28N2/c1-20(2)14-9-15-21-18-12-6-4-3-5-10-16(18)17-11-7-8-13-19(17)21/h7-8,11,13H,3-6,9-10,12,14-15H2,1-2H3",CN(C)CCCN1C2=C(CCCCCC2)C3=CC=CC=C31,PLIGPBGDXASWPX-UHFFFAOYSA-N,10,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
21803,Chlorpyrifos-methyl,322.5,C7H7Cl3NO3PS,"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3",COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,HRBKVYFZANMGRE-UHFFFAOYSA-N,15,4.3,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
21804,Chlorpyrifos oxon,334.5,C9H11Cl3NO4P,"InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3",CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,OTMOUPHCTWPNSL-UHFFFAOYSA-N,13,3.5,2,NA,NA,NA,NA,6,NA,NA,132,NA,NA,NA,NA,395,NA,NA,2,8
21847,Benzetimide,362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)",C1CN(CCC1C2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4,LQQIVYSCPWCSSD-UHFFFAOYSA-N,10,3.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
21913,CID 21913,570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21?,23-,24?,27+,30?,31-,32?,33+,34?/m0/s1",C[C@@]1(CCC2(CC[C@@]3(C(=CC(=O)[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)OC(=O)CCC(=O)O)C)C)C2C1)C)C)C(=O)O,OBZHEBDUNPOCJG-WZCASOPNSA-N,7,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
21954,Maleic hydrazide,112.09,C4H4N2O2,"InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)",C1=CC(=O)NNC1=O,BGRDGMRNKXEXQD-UHFFFAOYSA-N,15,-0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
21971,Tetradecahydrophenanthrene,192.34,C14H24,"InChI=1S/C14H24/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h11-14H,1-10H2",C1CCC2C(C1)CCC3C2CCCC3,GNMCGMFNBARSIY-UHFFFAOYSA-N,8,6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
22000,10-Methylacridinium,194.25,C14H12N,"InChI=1S/C14H12N/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3/q+1",C[N+]1=C2C=CC=CC2=CC3=CC=CC=C31,GXYLXFITCXXCQV-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
22012,Stigmast-5-en-3-ol,414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23?,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C,KZJWDPNRJALLNS-BWRKXDIJSA-N,4,9.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
22047,Metiapine,323.5,C19H21N3S,"InChI=1S/C19H21N3S/c1-14-7-8-17-15(13-14)19(22-11-9-21(2)10-12-22)20-16-5-3-4-6-18(16)23-17/h3-8,13H,9-12H2,1-2H3",CC1=CC2=C(C=C1)SC3=CC=CC=C3N=C2N4CCN(CC4)C,IOEPXYJOHIZYGQ-UHFFFAOYSA-N,7,3.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
22065,Tetramethylarsonium,135.06,C4H12As,"InChI=1S/C4H12As/c1-5(2,3)4/h1-4H3/q+1",C[As+](C)(C)C,NZTXPNNZHAACBT-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
22174,4-(Dimethylamino)phenol,137.18,C8H11NO,"InChI=1S/C8H11NO/c1-9(2)7-3-5-8(10)6-4-7/h3-6,10H,1-2H3",CN(C)C1=CC=C(C=C1)O,JVVRCYWZTJLJSG-UHFFFAOYSA-N,7,2.1,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
22188,Terbacil,216.66,C9H13ClN2O2,"InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)",CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl,NBQCNZYJJMBDKY-UHFFFAOYSA-N,14,1.9,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,269,NA,NA,NA,NA,1,3
22247,"3-(1,1-Dimethylpyrrolidin-1-ium-2-yl)pyridine",177.27,C11H17N2,"InChI=1S/C11H17N2/c1-13(2)8-4-6-11(13)10-5-3-7-12-9-10/h3,5,7,9,11H,4,6,8H2,1-2H3/q+1",C[N+]1(CCCC1C2=CN=CC=C2)C,WYBBYUGHCIQZBV-UHFFFAOYSA-N,4,1.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
22251,"2-Phenyl-3,4-dihydro-2H-thiochromene",226.3,C15H14S,"InChI=1S/C15H14S/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2",C1CC2=CC=CC=C2SC1C3=CC=CC=C3,NRYGFMAOIPXXBW-UHFFFAOYSA-N,4,4.4,80,9,NA,8,NA,26,1,2,5508,620,NA,551,NA,1790,69,138,6,126
22267,Levomethadone,309.4,C21H27NO,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1",CCC(=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,USSIQXCVUWKGNF-QGZVFWFLSA-N,11,3.9,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,1,1
22311,Limonene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3",CC1=CCC(CC1)C(=C)C,XMGQYMWWDOXHJM-UHFFFAOYSA-N,16,3.4,15,4,NA,1,NA,8,NA,NA,845,225,NA,56,NA,451,NA,NA,4,28
22344,Tetrachlorothiophene,221.9,C4Cl4S,InChI=1S/C4Cl4S/c5-1-2(6)4(8)9-3(1)7,C1(=C(SC(=C1Cl)Cl)Cl)Cl,WZXXZHONLFRKGG-UHFFFAOYSA-N,9,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
22386,2-Pentanol,88.15,C5H12O,"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3",CCCC(C)O,JYVLIDXNZAXMDK-UHFFFAOYSA-N,11,1.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
22393,Mild aconitate,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21?,22-,23?,24?,25-,26-,27?,28?,29?,31?,32-,33?,34-/m1/s1",CCN1CC2([C@H]3C(C4[C@@H]1C3([C@@H]5C[C@]6(C([C@@H]5[C@@]4(C(C6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)C(CC2O)OC)OC)COC,XFSBVAOIAHNAPC-SNMMDUFQSA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
22407,(-)-Cytisine,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2",C1C2CNCC1C3=CC=CC(=O)N3C2,ANJTVLIZGCUXLD-UHFFFAOYSA-N,14,0.2,18,1,NA,13,NA,14,3,2,1154,64,NA,833,NA,897,192,128,6,51
22419,Olsalazine,302.24,C14H10N2O6,"InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)",C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O,QQBDLJCYGRGAKP-UHFFFAOYSA-N,12,3.1,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
22522,Tris(2-chloropropyl) phosphate,327.6,C9H18Cl3O4P,"InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3",CC(COP(=O)(OCC(C)Cl)OCC(C)Cl)Cl,GTRSAMFYSUBAGN-UHFFFAOYSA-N,9,2.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
22650,4-[[4-(Dimethylamino)phenyl]diazenyl]benzoic acid,269.3,C15H15N3O2,"InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)",CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)C(=O)O,WCKQPPQRFNHPRJ-UHFFFAOYSA-N,9,4.1,3,1,NA,NA,NA,4,NA,NA,219,73,NA,NA,NA,292,NA,NA,3,8
22704,2-Amino-6-nitrobenzothiazole,195.2,C7H5N3O2S,"InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)",C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)N,GPNAVOJCQIEKQF-UHFFFAOYSA-N,10,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
22880,N-Methyl-D-aspartic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1",CN[C@H](CC(=O)O)C(=O)O,HOKKHZGPKSLGJE-GSVOUGTGSA-N,13,-3.4,1817,566,396,857,48,2413,258,17,62340,19419,13586,29403,1647,82788,8852,583,8,6372
22883,Cloxyfonac,216.62,C9H9ClO4,"InChI=1S/C9H9ClO4/c10-7-1-2-8(6(3-7)4-11)14-5-9(12)13/h1-3,11H,4-5H2,(H,12,13)",C1=CC(=C(C=C1Cl)CO)OCC(=O)O,ZJRUTGDCLVIVRD-UHFFFAOYSA-N,11,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
22949,"2',4',5',7'-Tetrabromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one",716.8,C20H6Br4Cl2O5,"InChI=1S/C20H6Br4Cl2O5/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20/h1-4,27-28H",C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br)Cl,XOSAHGWVGLNMBK-UHFFFAOYSA-N,1,7.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
22955,Scoulerine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3",COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O,KNWVMRVOBAFFMH-UHFFFAOYSA-N,9,2.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
23056,3-Quinuclidinyl benzilate,337.4,C21H23NO3,"InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2",C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,HGMITUYOCPPQLE-UHFFFAOYSA-N,16,3.3,42,14,1,9,NA,11,8,NA,2557,852,61,548,NA,670,487,NA,6,85
23087,Enbucrilate,153.18,C8H11NO2,"InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3",CCCCOC(=O)C(=C)C#N,JJJFUHOGVZWXNQ-UHFFFAOYSA-N,6,2.4,8,4,NA,3,NA,5,2,NA,409,205,NA,153,NA,256,102,NA,5,22
23119,2-Hydroxy-7-nitrofluorene,227.21,C13H9NO3,"InChI=1S/C13H9NO3/c15-11-2-4-13-9(7-11)5-8-6-10(14(16)17)1-3-12(8)13/h1-4,6-7,15H,5H2",C1C2=C(C=CC(=C2)[N+](=O)[O-])C3=C1C=C(C=C3)O,VFTOHJFKIJLYKN-UHFFFAOYSA-N,9,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
23130,"13-Methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol",268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3",CC12CCC3=C(C1CCC2O)C=CC4=C3C=CC(=C4)O,RYWZPRVUQHMJFF-UHFFFAOYSA-N,2,3.8,3,NA,NA,1,NA,5,NA,NA,249,NA,NA,83,NA,416,NA,NA,3,9
23190,3-Deazaadenosine,266.25,C11H14N4O4,"InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1",C1=CN=C(C2=C1N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,DBZQFUNLCALWDY-PNHWDRBUSA-N,8,-1.6,2,NA,NA,1,NA,3,NA,NA,140,NA,NA,70,NA,210,NA,NA,3,6
23205,Helenalin,262.3,C15H18O4,"InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1",C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2,ZVLOPMNVFLSSAA-XEPQRQSNSA-N,12,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,2,2
23272,2-Methyl-2-nitrosopropane,87.12,C4H9NO,"InChI=1S/C4H9NO/c1-4(2,3)5-6/h1-3H3",CC(C)(C)N=O,LUQZKEZPFQRRRK-UHFFFAOYSA-N,6,0.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
23284,"2,2,4-Trimethyl-1,3-pentanediol diisobutyrate",286.41,C16H30O4,"InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3",CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C,OMVSWZDEEGIJJI-UHFFFAOYSA-N,15,4.7,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,251,NA,NA,NA,NA,1,3
23305,2-Methylindoline,133.19,C9H11N,"InChI=1S/C9H11N/c1-7-6-8-4-2-3-5-9(8)10-7/h2-5,7,10H,6H2,1H3",CC1CC2=CC=CC=C2N1,QRWRJDVVXAXGBT-UHFFFAOYSA-N,7,2.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
23307,"2,3,10,11-Tetramethoxy-8-methylisoquinolino[2,1-b]isoquinolin-7-ium",364.4,C22H22NO4,"InChI=1S/C22H22NO4/c1-13-16-11-21(26-4)20(25-3)10-15(16)8-18-17-12-22(27-5)19(24-2)9-14(17)6-7-23(13)18/h6-12H,1-5H3/q+1",CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC,GOEJQGGEIVSVOK-UHFFFAOYSA-N,7,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
23327,D-Glutamic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1",C(CC(=O)O)[C@H](C(=O)O)N,WHUUTDBJXJRKMK-GSVOUGTGSA-N,12,-3.7,2153,552,518,1476,27,3919,352,22,68297,17510,16432,46821,856,124317,11166,698,8,9019
23337,"[(2R,3R,5R,8R,10R,17R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25-,26?,27?,28?,30?,31-,32?,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56[C@@H]7C(C2[C@H]5N(CC7(CCC6OC)COC)C)OC,FIDOCHXHMJHKRW-PYHVONRRSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
23345,1-Benzylisoquinoline,219.28,C16H13N,"InChI=1S/C16H13N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-11H,12H2",C1=CC=C(C=C1)CC2=NC=CC3=CC=CC=C32,IZTUINVRJSCOIR-UHFFFAOYSA-N,4,4.1,1,NA,1,2,NA,2,2,NA,73,NA,73,146,NA,146,146,NA,5,8
23424,"Ethanol, 2,2'-((p-nitrosophenyl)imino)di-, dimethanesulfonate",366.4,C12H18N2O7S2,"InChI=1S/C12H18N2O7S2/c1-22(16,17)20-9-7-14(8-10-21-23(2,18)19)12-5-3-11(13-15)4-6-12/h3-6H,7-10H2,1-2H3",CS(=O)(=O)OCCN(CCOS(=O)(=O)C)C1=CC=C(C=C1)N=O,ITAWNWPIWGSXQN-UHFFFAOYSA-N,6,0.3,1,NA,NA,2,NA,4,1,NA,70,NA,NA,140,NA,281,70,NA,4,8
23448,"2,4,4'-Trichlorobiphenyl",257.5,C12H7Cl3,InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H,C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl,BZTYNSQSZHARAZ-UHFFFAOYSA-N,10,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
23480,Terodiline,281.4,C20H27N,"InChI=1S/C20H27N/c1-16(21-20(2,3)4)15-19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19,21H,15H2,1-4H3",CC(CC(C1=CC=CC=C1)C2=CC=CC=C2)NC(C)(C)C,UISARWKNNNHPGI-UHFFFAOYSA-N,11,5,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
23494,Tetratetracontane,619.2,C44H90,"InChI=1S/C44H90/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,KMXFZRSJMDYPPG-UHFFFAOYSA-N,6,23.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
23497,Melevodopa,211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1",COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,XBBDACCLCFWBSI-ZETCQYMHSA-N,12,-0.2,1,NA,NA,36,1,1,14,NA,72,NA,NA,2592,72,72,1008,NA,5,53
23556,Benzofuran-3(2H)-one,134.13,C8H6O2,"InChI=1S/C8H6O2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-4H,5H2",C1C(=O)C2=CC=CC=C2O1,MGKPCLNUSDGXGT-UHFFFAOYSA-N,7,1.5,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
23559,Danifos,326.8,C11H16ClO3PS2,"InChI=1S/C11H16ClO3PS2/c1-3-14-16(13,15-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3",CCOP(=O)(OCC)SCSC1=CC=C(C=C1)Cl,ZSAZGCBSZUURAX-UHFFFAOYSA-N,7,3.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,1,1
23573,Talopram,295.4,C20H25NO,"InChI=1S/C20H25NO/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3",CC1(C2=CC=CC=C2C(O1)(CCCNC)C3=CC=CC=C3)C,LJBBMCNHIUJBDU-UHFFFAOYSA-N,8,3.5,1,NA,NA,1,NA,1,NA,NA,89,NA,NA,89,NA,89,NA,NA,3,3
23576,Trimethaphan,365.5,C22H25N2OS,"InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1",C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5,CHQOEHPMXSHGCL-UHFFFAOYSA-N,13,3.6,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,186,NA,62,NA,NA,2,4
23686,2-Methylquinoxaline,144.17,C9H8N2,"InChI=1S/C9H8N2/c1-7-6-10-8-4-2-3-5-9(8)11-7/h2-6H,1H3",CC1=NC2=CC=CC=C2N=C1,ALHUXMDEZNLFTA-UHFFFAOYSA-N,8,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
23700,Uridine-diphosphate-n-acetylgalactosamine,607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-NESSUJCYSA-N,5,-6.6,2,NA,NA,NA,NA,2,NA,NA,131,NA,NA,NA,NA,131,NA,NA,2,4
23737,3-(Dimethyl-lambda~4~-Sulfanyl)propanoic Acid,135.21,C5H11O2S,"InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3/p+1",C[S+](C)CCC(=O)O,DFPOZTRSOAQFIK-UHFFFAOYSA-O,5,0.4,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,146,NA,NA,NA,NA,2,3
23831,4-(2-Hydroxyethyl)-1-piperazine ethanesulfonic acid,238.31,C8H18N2O4S,"InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)",C1CN(CCN1CCO)CCS(=O)(=O)O,JKMHFZQWWAIEOD-UHFFFAOYSA-N,12,-4,13,NA,NA,2,NA,10,1,1,730,NA,NA,112,NA,561,56,56,5,27
23897,Molindone,276.37,C16H24N2O2,"InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3",CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C,KLPWJLBORRMFGK-UHFFFAOYSA-N,14,1.7,1,1,NA,1,1,NA,2,NA,69,69,NA,69,69,NA,138,NA,5,6
23915,Schisandrin,432.5,C24H32O7,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3",CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1(C)O)OC)OC)OC)OC)OC)OC,YEFOAORQXAOVJQ-UHFFFAOYSA-N,5,4,15,2,1,1,NA,11,NA,NA,1015,135,68,68,NA,745,NA,NA,5,30
24066,Zalcitabine,211.22,C9H13N3O3,"InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1",C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N,WREGKURFCTUGRC-POYBYMJQSA-N,16,-1.3,1,4,NA,3,NA,8,NA,NA,58,230,NA,173,NA,461,NA,NA,4,16
24090,"1,3,3-Trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene",536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3",CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C,ANVAOWXLWRTKGA-UHFFFAOYSA-N,4,13.6,17,12,NA,9,NA,12,NA,1,960,678,NA,508,NA,678,NA,56,5,51
24139,2-Acetamido-2-deoxy-beta-D-glucopyranose,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,OVRNDRQMDRJTHS-FMDGEEDCSA-N,11,-1.7,115,13,2,9,NA,110,NA,NA,5529,625,96,433,NA,5289,NA,NA,5,249
24141,Nitrosoproline,144.13,C5H8N2O3,"InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)",C1CC(N(C1)N=O)C(=O)O,WLKPHJWEIIAIFW-UHFFFAOYSA-N,5,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
24154,D-Galactosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O,MSWZFWKMSRAUBD-GASJEMHNSA-N,6,-2.8,2,1,NA,1,NA,6,NA,NA,97,49,NA,49,NA,292,NA,NA,4,10
24205,"2-(3-Hydroxy-3,7,11,15-tetramethylhexadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione",446.7,C29H50O3,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3",CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C,LTVDFSLWFKLJDQ-UHFFFAOYSA-N,7,8.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
24227,Dichloroacetylene,94.92,C2Cl2,InChI=1S/C2Cl2/c3-1-2-4,C(#CCl)Cl,ZMJOVJSTYLQINE-UHFFFAOYSA-N,11,2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
24238,"(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol",1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H](C6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-FEYSZYNQSA-N,8,-15,37,3,2,19,NA,35,3,NA,1885,153,102,968,NA,1783,153,NA,6,99
24239,6-Nitroindazole,163.13,C7H5N3O2,"InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)",C1=CC2=C(C=C1[N+](=O)[O-])NN=C2,ORZRMRUXSPNQQL-UHFFFAOYSA-N,11,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
24315,"Hexylamine, N,1-dimethyl-N-2-propynyl-",167.29,C11H21N,"InChI=1S/C11H21N/c1-5-7-8-9-11(3)12(4)10-6-2/h2,11H,5,7-10H2,1,3-4H3",CCCCCC(C)N(C)CC#C,VNEMYKBWMWWZIU-UHFFFAOYSA-N,5,3.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
24352,Propionylpromazine,340.5,C20H24N2OS,"InChI=1S/C20H24N2OS/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20/h5-6,8-11,14H,4,7,12-13H2,1-3H3",CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C,ZQTVCQIJTREKSP-UHFFFAOYSA-N,11,4.7,NA,NA,NA,1,1,1,1,NA,NA,NA,NA,84,84,84,84,NA,4,4
24360,Camptothecin,348.4,C20H16N2O4,"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1",CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O,VSJKWCGYPAHWDS-FQEVSTJZSA-N,15,1,19,1,1,8,NA,50,NA,NA,882,46,46,371,NA,2321,NA,NA,5,79
24405,Riboprine,335.36,C15H21N5O4,"InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1",CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C,USVMJSALORZVDV-SDBHATRESA-N,11,1.1,1,NA,NA,1,NA,2,1,NA,71,NA,NA,71,NA,143,71,NA,4,5
24415,Monoethylglycinexylidide,206.28,C12H18N2O,"InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)",CCNCC(=O)NC1=C(C=CC=C1C)C,WRMRXPASUROZGT-UHFFFAOYSA-N,14,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
24417,S-Methyl-L-cysteine,135.19,C4H9NO2S,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",CSC[C@@H](C(=O)O)N,IDIDJDIHTAOVLG-VKHMYHEASA-N,8,-2.7,2,NA,NA,3,NA,3,NA,NA,139,NA,NA,208,NA,208,NA,NA,3,8
24443,Pantothenamide,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)",CC(C)(CO)C(C(=O)NCCC(=O)N)O,AMMYIDAXRNSZSJ-UHFFFAOYSA-N,7,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
24466,Metoprine,269.13,C11H10Cl2N4,"InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)",CC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)Cl,VQJHOPSWBGJHQS-UHFFFAOYSA-N,12,2.8,2,1,NA,NA,NA,NA,NA,NA,142,71,NA,NA,NA,NA,NA,NA,2,3
24585,Isopulegol,154.25,C10H18O,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3",CC1CCC(C(C1)O)C(=C)C,ZYTMANIQRDEHIO-UHFFFAOYSA-N,12,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
24680,CID 24680,192.3,C13H20O,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3",CC1=CCCC(C1C=CC(=O)C)(C)C,UZFLPKAIBPNNCA-UHFFFAOYSA-N,4,3,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
24685,Propham,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)",CC(C)OC(=O)NC1=CC=CC=C1,VXPLXMJHHKHSOA-UHFFFAOYSA-N,15,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
24699,Glyceryl monostearate,358.6,C21H42O4,"InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,VBICKXHEKHSIBG-UHFFFAOYSA-N,12,7.4,1,NA,1,2,NA,2,1,NA,66,NA,66,133,NA,133,66,NA,5,7
24705,Octamethyltrisiloxane,236.53,C8H24O2Si3,"InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3",C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,CXQXSVUQTKDNFP-UHFFFAOYSA-N,16,NULL,3,NA,NA,6,NA,4,NA,NA,168,NA,NA,335,NA,223,NA,NA,3,13
24749,"Mannose, D-",180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2",C(C(C(C(C(C=O)O)O)O)O)O,GZCGUPFRVQAUEE-UHFFFAOYSA-N,14,-2.9,11,1,NA,10,NA,7,3,NA,551,58,NA,501,NA,351,150,NA,5,32
24750,2-(Dodecyloxy)ethanol,230.39,C14H30O2,"InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3",CCCCCCCCCCCCOCCO,SFNALCNOMXIBKG-UHFFFAOYSA-N,13,5.1,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
24759,Hyaluronan,776.6,C28H44N2O23,"InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18?,19?,20+,21+,22+,25-,26+,27-,28-/m1/s1",CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O)O)CO)O,KIUKXJAPPMFGSW-MNSSHETKSA-N,9,-7.4,18,4,1,8,NA,41,NA,NA,804,179,45,357,NA,1832,NA,NA,5,72
24762,Ethylene glycol monostearate,328.5,C20H40O3,"InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCCO,RFVNOJDQRGSOEL-UHFFFAOYSA-N,13,7.8,1,NA,NA,1,NA,NA,1,NA,74,NA,NA,74,NA,NA,74,NA,3,3
24766,Chondroitin sulfate,463.37,C13H21NO15S,"InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4+,5+,6-,7-,8-,9+,11-,12-,13-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,KXKPYJOVDUMHGS-OSRGNVMNSA-N,10,-4.8,124,10,4,23,NA,108,2,1,5518,445,178,1023,NA,4806,89,44,7,272
24771,Dimethyloxosilane,74.15,C2H6OSi,InChI=1S/C2H6OSi/c1-4(2)3/h1-2H3,C[Si](=O)C,SEUDSDUUJXTXSV-UHFFFAOYSA-N,11,NULL,8,NA,NA,5,NA,13,NA,NA,425,NA,NA,265,NA,690,NA,NA,3,26
24774,Vasotocin,1050.2,C43H67N15O12S2,"InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)",CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,OXDZADMCOWPSOC-UHFFFAOYSA-N,7,-5.1,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
24775,"2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol",294.4,C18H30O3,"InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3",CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCCO,LBCZOTMMGHGTPH-UHFFFAOYSA-N,9,4.5,2,NA,1,2,NA,5,1,NA,118,NA,59,118,NA,295,59,NA,5,11
24780,2-[[1-[6-Amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid,500.6,C21H40N8O6,"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)",CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O,IESDGNYHXIOKRW-UHFFFAOYSA-N,5,-7,1,NA,NA,1,NA,2,1,NA,64,NA,NA,64,NA,129,64,NA,4,5
24905,5-Bromoindole,196.04,C8H6BrN,"InChI=1S/C8H6BrN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",C1=CC2=C(C=CN2)C=C1Br,VXWVFZFZYXOBTA-UHFFFAOYSA-N,9,3,1,NA,NA,3,NA,NA,NA,NA,90,NA,NA,269,NA,NA,NA,NA,2,4
25015,Trenbolone,270.4,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m1/s1",C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,MEHHPFQKXOUFFV-OWSLCNJRSA-N,13,1.9,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
25075,Naringenin 7-Rhamnoglucoside,580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-JJLSSNRUSA-N,11,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
25249,Stanozolol,328.5,C21H32N2O,"InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(CC5=C(C4)NN=C5)C,LKAJKIOFIWVMDJ-IYRCEVNGSA-N,15,4.5,1,NA,NA,NA,NA,2,NA,NA,63,NA,NA,NA,NA,126,NA,NA,2,3
25295,Chloropyramine,289.8,C16H20ClN3,"InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3",CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2,ICKFFNBDFNZJSX-UHFFFAOYSA-N,14,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
25306,"N,N-Bis(2-chloroethyl)-p-aminophenylacetic acid",276.16,C12H15Cl2NO2,"InChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)",C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl,RQAFMLCWWGDNLI-UHFFFAOYSA-N,7,2.7,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,NA,NA,NA,NA,NA,1,2
25310,L-Rhamnose,164.16,C6H12O5,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O,SHZGCJCMOBCMKK-JFNONXLTSA-N,10,-2.1,6,2,1,1,NA,5,NA,NA,321,107,53,53,NA,267,NA,NA,5,15
25315,Tofenacin,255.35,C17H21NO,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)17(19-13-12-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3",CC1=CC=CC=C1C(C2=CC=CC=C2)OCCNC,PNYKGCPSFKLFKA-UHFFFAOYSA-N,6,3.3,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,91,NA,2,2
25330,Ethyldiphacil,339.5,C22H29NO2,"InChI=1S/C22H29NO2/c1-4-20(17-23(5-2)6-3)25-22(24)21(18-13-9-7-10-14-18)19-15-11-8-12-16-19/h7-16,20-21H,4-6,17H2,1-3H3",CCC(CN(CC)CC)OC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,MLDAYGZPPRLGLE-UHFFFAOYSA-N,3,5.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,1,1
25332,2-Aminoadamantane,151.25,C10H17N,"InChI=1S/C10H17N/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5,11H2",C1C2CC3CC1CC(C2)C3N,QZWNXXINFABALM-UHFFFAOYSA-N,9,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
25382,Melitracen,291.4,C21H25N,"InChI=1S/C21H25N/c1-21(2)19-13-7-5-10-17(19)16(12-9-15-22(3)4)18-11-6-8-14-20(18)21/h5-8,10-14H,9,15H2,1-4H3",CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)C,GWWLWDURRGNSRS-UHFFFAOYSA-N,12,5.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,1,1
25418,N-Nitrosomethylethylamine,88.11,C3H8N2O,"InChI=1S/C3H8N2O/c1-3-5(2)4-6/h3H2,1-2H3",CCN(C)N=O,RTDCJKARQCRONF-UHFFFAOYSA-N,14,0.6,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
25419,Clodronic Acid,244.89,CH4Cl2O6P2,"InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)",C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl,ACSIXWWBWUQEHA-UHFFFAOYSA-N,13,-2.1,3,2,1,4,NA,23,2,NA,155,103,52,206,NA,1185,103,NA,6,35
25431,Suritozole,223.27,C10H10FN3S,"InChI=1S/C10H10FN3S/c1-13-9(12-14(2)10(13)15)7-4-3-5-8(11)6-7/h3-6H,1-2H3",CN1C(=NN(C1=S)C)C2=CC(=CC=C2)F,IWDUZEHNLHFBRZ-UHFFFAOYSA-N,7,1.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
25435,CID 25435,526.6,C24H40N5O8,"InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1",C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)CCC(C(=O)O)N)CCCC(C(=O)O)N)CCC(C(=O)O)N,VEVRNHHLCPGNDU-UHFFFAOYSA-O,5,-10.2,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
25437,Cerberoside,859,C42H66O18,"InChI=1S/C42H66O18/c1-18-28(45)35(53-4)36(60-38-34(51)32(49)30(47)26(59-38)17-55-37-33(50)31(48)29(46)25(15-43)58-37)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23?,24?,25+,26+,28+,29+,30+,31-,32-,33+,34+,35-,36+,37+,38-,39+,40-,41+,42-/m0/s1",C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)OC)O,QWNHCYWCKDKDMK-WKTATXSHSA-N,5,-1.6,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
25444,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36?,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H](C([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-YCCXZQINSA-N,10,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
25457,Dodecylbenzenesulfonic acid,326.5,C18H30O3S,"InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18(17)22(19,20)21/h12-13,15-16H,2-11,14H2,1H3,(H,19,20,21)",CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O,WBIQQQGBSDOWNP-UHFFFAOYSA-N,12,6.9,NA,1,NA,NA,NA,1,NA,NA,NA,74,NA,NA,NA,81,NA,NA,2,2
25474,"2,3,4,5-Tetrachloro-6-(3-hydroxy-2,4,5,7-tetraiodo-6-oxo-xanthen-9-yl)benzoic acid",973.7,C20H4Cl4I4O5,"InChI=1S/C20H4Cl4I4O5/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28/h1-2,29H,(H,31,32)",C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)O)I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)O,VDNLFJGJEQUWRB-UHFFFAOYSA-N,10,7.6,11,1,NA,4,NA,9,3,NA,548,50,NA,199,NA,448,149,NA,5,28
25588,Glucoheptonic acid,226.18,C7H14O8,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O,KWMLJOLKUYYJFJ-VFUOTHLCSA-N,8,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
25670,Terbufos,288.4,C9H21O2PS3,"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3",CCOP(=S)(OCC)SCSC(C)(C)C,XLNZEKHULJKQBA-UHFFFAOYSA-N,15,4.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
25701,Cysteic Acid,169.16,C3H7NO5S,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)",C(C(C(=O)O)N)S(=O)(=O)O,XVOYSCVBGLVSOL-UHFFFAOYSA-N,9,-4.5,5,1,NA,3,NA,2,NA,1,349,86,NA,209,NA,140,NA,86,5,12
25742,N-Ethyl-N-(2-hydroxyethyl)nitrosamine,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-2-6(5-8)3-4-7/h7H,2-4H2,1H3",CCN(CCO)N=O,HNQBPUIXFDQDRJ-UHFFFAOYSA-N,11,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
25803,Febarbamate,405.4,C20H27N3O6,"InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)",CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N,QHZQILHUJDRDAI-UHFFFAOYSA-N,8,2.3,1,NA,NA,NA,NA,NA,1,NA,86,NA,NA,NA,NA,NA,86,NA,2,2
25815,Amiphos,243.3,C6H14NO3PS2,"InChI=1S/C6H14NO3PS2/c1-6(8)7-4-5-13-11(12,9-2)10-3/h4-5H2,1-3H3,(H,7,8)",CC(=O)NCCSP(=S)(OC)OC,BETVNUCOOCCCIO-UHFFFAOYSA-N,6,1,5,NA,NA,NA,NA,NA,NA,NA,426,NA,NA,NA,NA,NA,NA,NA,1,5
25863,Procion blue MX-R,637.4,C23H14Cl2N6O8S2,"InChI=1S/C23H14Cl2N6O8S2/c24-21-29-22(25)31-23(30-21)28-12-7-9(5-6-14(12)40(34,35)36)27-13-8-15(41(37,38)39)18(26)17-16(13)19(32)10-3-1-2-4-11(10)20(17)33/h1-8,27H,26H2,(H,34,35,36)(H,37,38,39)(H,28,29,30,31)",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)Cl)Cl)S(=O)(=O)O)N,RTLULCVBFCRQKI-UHFFFAOYSA-N,10,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
25868,4-Amino-1-butanol,89.14,C4H11NO,"InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2",C(CCO)CN,BLFRQYKZFKYQLO-UHFFFAOYSA-N,6,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
25913,1-Pentadecene,210.4,C15H30,"InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3",CCCCCCCCCCCCCC=C,PJLHTVIBELQURV-UHFFFAOYSA-N,9,8.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
25935,(2-Hydroxyethoxy)acetic acid,120.1,C4H8O4,"InChI=1S/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)",C(COCC(=O)O)O,VDNMIIDPBBCMTM-UHFFFAOYSA-N,6,-1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,1,1
26049,3-Carene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3",CC1=CCC2C(C1)C2(C)C,BQOFWKZOCNGFEC-UHFFFAOYSA-N,14,2.8,3,NA,NA,NA,NA,NA,NA,NA,210,NA,NA,NA,NA,NA,NA,NA,1,3
26070,trans-2-Phenylcyclopropylamine,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m1/s1",C1[C@@H]([C@H]1N)C2=CC=CC=C2,AELCINSCMGFISI-BDAKNGLRSA-N,13,1.5,10,4,NA,20,1,13,10,1,574,229,NA,1147,57,746,574,57,7,59
26171,2-(4-Chlorophenylthio)triethylamine,243.8,C12H18ClNS,"InChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3",CCN(CC)CCSC1=CC=C(C=C1)Cl,XGTCHKSZCHPKBU-UHFFFAOYSA-N,4,3.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,1,2
26177,"Tris(1,3-dichloro-2-propyl)phosphate",430.9,C9H15Cl6O4P,"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2",C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,ASLWPAWFJZFCKF-UHFFFAOYSA-N,14,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
26198,"DMPC;L-beta,gamma-Dimyristoyl-alpha-lecithin",678.9,C36H73NO8P,"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1",CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,CITHEXJVPOWHKC-UHFFFAOYSA-O,1,11.4,17,NA,NA,1,NA,8,NA,NA,1041,NA,NA,61,NA,490,NA,NA,3,26
26248,Diacerein,368.3,C19H12O8,"InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)",CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O,TYNLGDBUJLVSMA-UHFFFAOYSA-N,14,1.9,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
26305,Nodakenetin,246.26,C14H14O4,"InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1",CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O,FWYSBEAFFPBAQU-GFCCVEGCSA-N,8,1.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
26318,"Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-, (1S,4E,9R)-",204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3",CC1=CCCC(=C)C2CC(C2CC1)(C)C,NPNUFJAVOOONJE-UHFFFAOYSA-N,9,4.4,3,1,NA,NA,NA,NA,NA,NA,222,74,NA,NA,NA,NA,NA,NA,2,4
26388,Metopimazine,445.6,C22H27N3O3S2,"InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)",CS(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)C(=O)N,BQDBKDMTIJBJLA-UHFFFAOYSA-N,14,3.1,NA,NA,NA,1,1,NA,1,NA,NA,NA,NA,77,77,NA,77,NA,3,3
26447,Menthone,154.25,C10H18O,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1",C[C@@H]1CC[C@H](C(=O)C1)C(C)C,NFLGAXVYCFJBMK-BDAKNGLRSA-N,15,2.7,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,NA,1,2
26518,"N,N'-Bis(salicylidene)ethylenediamine",268.31,C16H16N2O2,"InChI=1S/C16H16N2O2/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20/h1-8,11-12,19-20H,9-10H2",C1=CC=C(C(=C1)C=NCCN=CC2=CC=CC=C2O)O,VEUMANXWQDHAJV-UHFFFAOYSA-N,14,2.1,10,NA,NA,4,NA,10,NA,NA,679,NA,NA,272,NA,679,NA,NA,3,24
26533,Tiletamine,223.34,C12H17NOS,"InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3",CCNC1(CCCCC1=O)C2=CC=CS2,QAXBVGVYDCAVLV-UHFFFAOYSA-N,12,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
26644,"(1S,2R,6S)-3-(Cyclopropylmethyl)-16-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol",425.6,C26H35NO4,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18?,19-,22?,24-,25+,26?/m1/s1",CC(C)(C1C[C@@]23CCC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O,OIJXLIIMXHRJJH-USQHPYHMSA-N,1,3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,1,1
26714,7-Methyltryptamine,174.24,C11H14N2,"InChI=1S/C11H14N2/c1-8-3-2-4-10-9(5-6-12)7-13-11(8)10/h2-4,7,13H,5-6,12H2,1H3",CC1=C2C(=CC=C1)C(=CN2)CCN,SGGBZKQTWMKXHD-UHFFFAOYSA-N,10,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
26721,Ethorphine,411.5,C25H33NO4,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1",CCCC(C)(C1C[C@@]23C=CC1(C4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O,CAHCBJPUTCKATP-HBDRVVKHSA-N,12,3.1,1,NA,NA,2,NA,NA,2,NA,64,NA,NA,127,NA,NA,127,NA,3,5
26731,4-Benzoylpyridine,183.21,C12H9NO,InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H,C1=CC=C(C=C1)C(=O)C2=CC=NC=C2,SKFLCXNDKRUHTA-UHFFFAOYSA-N,12,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
26757,Selegiline,187.28,C13H17N,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",C[C@H](CC1=CC=CC=C1)N(C)CC#C,MEZLKOACVSPNER-GFCCVEGCSA-N,15,2.8,193,87,1,798,20,176,229,5,10306,4646,53,42613,1068,9398,12229,267,8,1509
26840,Phytanic acid,312.5,C20H40O2,"InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)",CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O,RLCKHJSFHOZMDR-UHFFFAOYSA-N,10,8.3,2,2,NA,NA,NA,13,NA,NA,122,122,NA,NA,NA,792,NA,NA,3,17
26873,Carbon-14,18.035,CH4,InChI=1S/CH4/h1H4/i1+2,[14CH4],VNWKTOKETHGBQD-NJFSPNSNSA-N,6,0.6,3,NA,1,NA,NA,1,NA,NA,194,NA,65,NA,NA,65,NA,NA,3,5
26879,Levamisole,204.29,C11H12N2S,"InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1",C1CSC2=N[C@H](CN21)C3=CC=CC=C3,HLFSDGLLUJUHTE-SNVBAGLBSA-N,15,1.8,6,1,NA,2,NA,7,NA,NA,289,48,NA,96,NA,337,NA,NA,4,16
26934,Norephedrine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1",C[C@H]([C@H](C1=CC=CC=C1)O)N,DLNKOYKMWOXYQA-VXNVDRBHSA-N,14,0.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,1,1
26935,"Indoline, 1-(2-(2-pyridyl)ethyl)-",224.3,C15H16N2,"InChI=1S/C15H16N2/c1-2-7-15-13(5-1)8-11-17(15)12-9-14-6-3-4-10-16-14/h1-7,10H,8-9,11-12H2",C1CN(C2=CC=CC=C21)CCC3=CC=CC=N3,JZHBBTBIFNAYGW-UHFFFAOYSA-N,4,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
26948,Rutamarin,356.4,C21H24O5,"InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3",CC(=O)OC(C)(C)C1CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=C,AWMHMGFGCLBSAY-UHFFFAOYSA-N,8,4.4,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
26956,"(Z)-Methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium",252.22,C8H16N2O7,"InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1",C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[O-],YHLRMABUJXBLCK-JAJWTYFOSA-N,10,-2.6,10,19,NA,3,NA,22,18,1,713,1355,NA,214,NA,1569,1284,71,6,73
26987,Clemastine,343.9,C21H26ClNO,"InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1",C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C,YNNUSGIPVFPVBX-NHCUHLMSSA-N,14,5,2,NA,1,1,NA,5,NA,NA,128,NA,64,64,NA,320,NA,NA,4,9
27200,Thiamphenicol,356.2,C12H15Cl2NO5S,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1",CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,OTVAEFIXJLOWRX-NXEZZACHSA-N,15,-0.3,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,63,NA,126,NA,NA,2,3
27209,Dihydroactinidiolide,180.24,C11H16O2,"InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3",CC1(CCCC2(C1=CC(=O)O2)C)C,IMKHDCBNRDRUEB-UHFFFAOYSA-N,10,2.2,2,NA,NA,NA,NA,1,NA,NA,169,NA,NA,NA,NA,85,NA,NA,2,3
27304,Oxidronic acid,192,CH6O7P2,"InChI=1S/CH6O7P2/c2-1(9(3,4)5)10(6,7)8/h1-2H,(H2,3,4,5)(H2,6,7,8)",C(O)(P(=O)(O)O)P(=O)(O)O,HJZKOAYDRQLPME-UHFFFAOYSA-N,7,-3.9,2,1,NA,NA,NA,1,NA,NA,131,66,NA,NA,NA,70,NA,NA,3,4
27365,Triethylphosphine,118.16,C6H15P,"InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3",CCP(CC)CC,RXJKFRMDXUJTEX-UHFFFAOYSA-N,10,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
27400,Pizotifen,295.4,C19H21NS,"InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3",CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1,FIADGNVRKBPQEU-UHFFFAOYSA-N,14,3.8,1,NA,1,1,NA,1,2,NA,64,NA,64,64,NA,64,129,NA,5,6
27402,"2,5-Dimethoxy-4-ethylamphetamine",223.31,C13H21NO2,"InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3",CCC1=CC(=C(C=C1OC)CC(C)N)OC,HXJKWPGVENNMCC-UHFFFAOYSA-N,11,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
27423,Trimethylolpropane triacrylate,296.31,C15H20O6,"InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3",CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,DAKWPKUUDNSNPN-UHFFFAOYSA-N,12,2.7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
27435,4-Ethoxymethylene-2-phenyl-2-oxazoline-5-one,217.22,C12H11NO3,"InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3",CCOC=C1C(=O)OC(=N1)C2=CC=CC=C2,SJHPCNCNNSSLPL-UHFFFAOYSA-N,7,2.1,1,NA,NA,NA,NA,2,NA,NA,56,NA,NA,NA,NA,112,NA,NA,2,3
27439,"[(1R,2R,3S,6S,7S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19?,20-,21?,22+,23+,24+,25+/m0/s1",C[C@H]1CC[C@@]2([C@@]3(CC4(C5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-CXMOEBHVSA-N,6,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
27447,Cephalexin,347.4,C16H17N3O4S,"InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O,ZAIPMKNFIOOWCQ-UEKVPHQBSA-N,16,0.6,3,1,NA,NA,NA,1,1,NA,158,53,NA,NA,NA,53,53,NA,4,6
27476,1-Methyladenosine,281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1",CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,GFYLSDSUCHVORB-IOSLPCCCSA-N,9,-1,2,NA,NA,2,NA,1,1,NA,139,NA,NA,139,NA,69,69,NA,4,6
27661,Isosorbide mononitrate,191.14,C6H9NO6,"InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1",C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O,YWXYYJSYQOXTPL-SLPGGIOYSA-N,13,-0.4,1,2,NA,NA,NA,NA,NA,NA,58,115,NA,NA,NA,NA,NA,NA,2,3
27690,N-n-Butyl-n-formylhydrazine,116.16,C5H12N2O,"InChI=1S/C5H12N2O/c1-2-3-4-7(6)5-8/h5H,2-4,6H2,1H3",CCCCN(C=O)N,IUQLCQSKKGSTBR-UHFFFAOYSA-N,7,0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
27812,Gestrinone,308.4,C21H24O2,"InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1",CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O,BJJXHLWLUDYTGC-ANULTFPQSA-N,14,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
27833,"2-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline",247.29,C14H17NO3,"InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3",CCOC1C=CC2=CC=CC=C2N1C(=O)OCC,GKQLYSROISKDLL-UHFFFAOYSA-N,11,2.8,6,NA,NA,11,NA,4,3,NA,423,NA,NA,776,NA,282,212,NA,4,24
27873,Erythrosin(E),835.9,C20H8I4O5,"InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28)",C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)I)O)I)I)I)C(=O)O,LAINPTZBIXYTIZ-UHFFFAOYSA-N,8,5.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
27902,N-(2-Hydroxyethyl)octadecanamide,327.5,C20H41NO2,"InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)",CCCCCCCCCCCCCCCCCC(=O)NCCO,OTGQIQQTPXJQRG-UHFFFAOYSA-N,11,7.3,1,NA,NA,NA,NA,4,NA,NA,72,NA,NA,NA,NA,287,NA,NA,2,5
27924,Phorbol 12-myristate 13-acetate,616.8,C36H56O8,"InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1",CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C,PHEDXBVPIONUQT-RGYGYFBISA-N,15,6.5,130,4,4,41,1,106,2,NA,4713,145,145,1486,36,3843,73,NA,7,288
27934,3-(2-Pyridin-4-ylethyl)-1H-indole,222.28,C15H14N2,"InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2",C1=CC=C2C(=C1)C(=CN2)CCC3=CC=NC=C3,UUEYCHLWAOBOHG-UHFFFAOYSA-N,8,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
27946,1-Pyrrolidinamine,86.14,C4H10N2,InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2,C1CCN(C1)N,SBMSLRMNBSMKQC-UHFFFAOYSA-N,6,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
27982,Ethephon,144.49,C2H6ClO3P,"InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)",C(CCl)P(=O)(O)O,UDPGUMQDCGORJQ-UHFFFAOYSA-N,16,-1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,67,NA,NA,67,NA,2,2
27991,Ddavp,1069.2,C46H64N14O12S2,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)",C1CC(N(C1)C(=O)C2CSSCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N,NFLWUMRGJYTJIN-UHFFFAOYSA-N,10,-4,3,NA,NA,11,NA,4,1,1,142,NA,NA,521,NA,190,47,47,5,20
28061,Ornidazole,219.62,C7H10ClN3O3,"InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3",CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-],IPWKIXLWTCNBKN-UHFFFAOYSA-N,15,0.6,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
28107,"[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,16R)-4-Acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-XRUKWLHHSA-N,7,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
28281,Hopantenic acid,233.26,C10H19NO5,"InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)/t8-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCCC(=O)O)O,SBBDHANTMHIRGW-QMMMGPOBSA-N,8,-0.7,2,3,1,1,NA,NA,3,NA,145,218,73,73,NA,NA,218,NA,5,10
28481,Calarene,204.35,C15H24,"InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3",CC1CCC=C2C1(C3C(C3(C)C)CC2)C,MBIPADCEHSKJDQ-UHFFFAOYSA-N,5,4.7,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
28485,"Ethanamine, 2,2'-dithiobis[N,N-dimethyl-",208.4,C8H20N2S2,"InChI=1S/C8H20N2S2/c1-9(2)5-7-11-12-8-6-10(3)4/h5-8H2,1-4H3",CN(C)CCSSCCN(C)C,BAEWLQWSDPXZDM-UHFFFAOYSA-N,5,1,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,323,NA,NA,81,NA,2,5
28516,Mellein,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3",CC1CC2=C(C(=CC=C2)O)C(=O)O1,KWILGNNWGSNMPA-UHFFFAOYSA-N,8,2.4,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
28523,Tomatine,1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1",C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-SGXCCWNXSA-N,14,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,1,3
28557,"1,4,7,10,13,16-Hexaoxacyclooctadecane",264.31,C12H24O6,InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2,C1COCCOCCOCCOCCOCCO1,XEZNGIUYQVAUSS-UHFFFAOYSA-N,11,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
28558,2-Amino-3-(methylamino)propanoic acid,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)",CNCC(C(=O)O)N,UJVHVMNGOZXSOZ-UHFFFAOYSA-N,11,-3.8,16,32,2,9,NA,65,26,NA,1093,2185,137,615,NA,4439,1776,NA,6,150
28693,Metergoline,403.5,C25H29N3O2,"InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1",CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5,WZHJKEUHNJHDLS-QTGUNEKASA-N,15,3.8,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,122,NA,61,NA,NA,2,3
28718,Clonixin,262.69,C13H11ClN2O2,"InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)",CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)O,CLOMYZFHNHFSIQ-UHFFFAOYSA-N,14,3.8,2,2,NA,1,NA,NA,NA,NA,137,137,NA,69,NA,NA,NA,NA,3,5
28780,Benomyl,290.32,C14H18N4O3,"InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)",CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,RIOXQFHNBCKOKP-UHFFFAOYSA-N,16,2.1,NA,NA,NA,14,NA,3,NA,NA,NA,NA,NA,875,NA,187,NA,NA,2,17
28864,Lisuride,338.4,C20H26N4O,"InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1",CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,BKRGVLQUQGGVSM-KBXCAEBGSA-N,15,2.7,5,5,5,172,7,13,82,NA,302,302,302,10391,423,785,4954,NA,7,289
28928,Tert-butyldimethylsilyl chloride,150.72,C6H15ClSi,"InChI=1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3",CC(C)(C)[Si](C)(C)Cl,BCNZYOJHNLTNEZ-UHFFFAOYSA-N,9,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
28937,Oct-3-en-1-ol,128.21,C8H16O,"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3",CCCCC=CCCO,YDXQPTHHAPCTPP-UHFFFAOYSA-N,5,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
29025,Verbenone,150.22,C10H14O,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3",CC1=CC(=O)C2CC1C2(C)C,DCSCXTJOXBUFGB-UHFFFAOYSA-N,10,1.6,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
29029,7(S)-Chloro-7-deoxylincomycin,425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,KDLRVYVGXIQJDK-NOWPCOIGSA-N,13,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
29051,Mithramycin a,1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51-,52+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-WZIVUMCRSA-N,14,0.6,3,NA,4,6,NA,9,NA,NA,193,NA,257,385,NA,578,NA,NA,4,22
29091,"2-(4,5-Dibromo-2,7-dinitro-3-oxo-6-hydroxy-3H-xanthen-9-yl)benzoic acid",580.1,C20H8Br2N2O9,"InChI=1S/C20H8Br2N2O9/c21-14-16(25)11(23(29)30)5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(24(31)32)17(26)15(22)19(10)33-18(9)14/h1-6,25H,(H,27,28)",C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)[N+](=O)[O-])O)Br)Br)[N+](=O)[O-])C(=O)O,YDIYPOHFEIEJPE-UHFFFAOYSA-N,7,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
29093,5-Amino-9-dimethylamino-10-methylbenzo[a]phenoxazin-7-ium,304.4,C19H18N3O,"InChI=1S/C19H17N3O/c1-11-8-15-17(10-16(11)22(2)3)23-18-9-14(20)12-6-4-5-7-13(12)19(18)21-15/h4-10,20H,1-3H3/p+1",CC1=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=CC1=[N+](C)C,OPTPPJUCEOZWOR-UHFFFAOYSA-O,1,2.5,50,17,16,24,NA,93,8,2,2799,952,896,1344,NA,5207,448,112,7,210
29232,Cyanidin 3-O-rutinoside betaine,594.5,C27H30O15,"InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,29-37H,8H2,1H3/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,PPAXMTJDCPPZTL-FXCAAIILSA-N,5,-2.8,1,1,NA,NA,NA,2,NA,NA,81,81,NA,NA,NA,162,NA,NA,3,4
29327,Streptozocin,265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1",CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-GKHCUFPYSA-N,15,-1.4,626,236,3,21,NA,469,3,NA,21068,7943,101,707,NA,15784,101,NA,6,1358
29353,"Phenol, 4-(pentyloxy)-",180.24,C11H16O2,"InChI=1S/C11H16O2/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8,12H,2-4,9H2,1H3",CCCCCOC1=CC=C(C=C1)O,JCLFHZLOKITRCE-UHFFFAOYSA-N,8,3.5,8,1,NA,4,NA,7,3,NA,488,61,NA,244,NA,427,183,NA,5,23
29398,"3,3-Dimethoxypropionaldehyde",118.13,C5H10O3,"InChI=1S/C5H10O3/c1-7-5(8-2)3-4-6/h4-5H,3H2,1-2H3",COC(CC=O)OC,KXVQJIFNPZJOTG-UHFFFAOYSA-N,4,-0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
29435,1-Deoxynojirimycin,163.17,C6H13NO4,"InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1",C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O,LXBIFEVIBLOUGU-JGWLITMVSA-N,14,-2.3,2,NA,NA,1,NA,2,NA,NA,127,NA,NA,64,NA,127,NA,NA,3,5
29643,2-Diethylamino-3'-benzyloxyacetanilide,312.4,C19H24N2O2,"InChI=1S/C19H24N2O2/c1-3-21(4-2)14-19(22)20-17-11-8-12-18(13-17)23-15-16-9-6-5-7-10-16/h5-13H,3-4,14-15H2,1-2H3,(H,20,22)",CCN(CC)CC(=O)NC1=CC(=CC=C1)OCC2=CC=CC=C2,HXPDIHGLNYYJKU-UHFFFAOYSA-N,4,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
29719,"2-Amino-3-[[5-(2-amino-2-carboxyethyl)-2,3-dihydroxyphenyl]thio]propionic acid",316.33,C12H16N2O6S,"InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)",C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CC(C(=O)O)N,SXISMOAILJWTID-UHFFFAOYSA-N,5,-5.2,2,NA,NA,3,NA,NA,2,NA,134,NA,NA,200,NA,NA,134,NA,3,7
29732,Oxadiazon,345.2,C15H18Cl2N2O3,"InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3",CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl,CHNUNORXWHYHNE-UHFFFAOYSA-N,15,4.8,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
29853,"1,2:5,6-Dianhydro-D-mannitol",146.14,C6H10O4,"InChI=1S/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h5-10H,1-2H2",C=C(C(C(C(=C)O)O)O)O,PICUSLXKOFIWAJ-UHFFFAOYSA-N,5,-0.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
29950,Phenyl valerate,178.23,C11H14O2,"InChI=1S/C11H14O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3",CCCCC(=O)OC1=CC=CC=C1,MVIMPQVBUPCHEV-UHFFFAOYSA-N,6,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
30133,Norapomorphine,253.29,C16H15NO2,"InChI=1S/C16H15NO2/c18-13-5-4-10-8-12-14-9(6-7-17-12)2-1-3-11(14)15(10)16(13)19/h1-5,12,17-19H,6-8H2/t12-/m1/s1",C1CN[C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O,MHPQCGZBAVXCGA-GFCCVEGCSA-N,7,1.8,NA,NA,NA,3,1,NA,1,NA,NA,NA,NA,246,100,NA,100,NA,3,5
30137,N-n-Propylnorapomorphine,295.4,C19H21NO2,"InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3",CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,BTGAJCKRXPNBFI-UHFFFAOYSA-N,7,3.2,1,NA,NA,11,NA,2,4,NA,70,NA,NA,765,NA,139,278,NA,4,18
30160,Bornaprine,329.5,C21H31NO2,"InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3",CCN(CC)CCCOC(=O)C1(CC2CCC1C2)C3=CC=CC=C3,BDNMABJZSXTKAQ-UHFFFAOYSA-N,7,4.7,NA,NA,NA,5,2,NA,4,NA,NA,NA,NA,426,171,NA,341,NA,3,11
30219,Cannabichromene,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3",CCCCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O,UVOLYTDXHDXWJU-UHFFFAOYSA-N,11,6.9,2,1,1,2,NA,2,NA,NA,149,74,74,149,NA,149,NA,NA,5,8
30243,ADP Ribose,559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-13-9-14(18-4-17-13)20(5-19-9)15-12(26)11(25)8(33-15)3-32-36(29,30)34-35(27,28)31-2-7(23)10(24)6(22)1-21/h1,4-8,10-12,15,22-26H,2-3H2,(H,27,28)(H,29,30)(H2,16,17,18)/t6-,7+,8+,10-,11+,12+,15+/m0/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O)N,PWJFNRJRHXWEPT-AOOZFPJJSA-N,9,-6.4,3,1,NA,3,NA,17,3,NA,185,62,NA,185,NA,1048,185,NA,5,27
30323,Daunorubicin,527.5,C27H29NO10,"InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O,STQGQHZAVUOBTE-VGBVRHCVSA-N,15,1.8,6,NA,1,3,NA,5,1,NA,268,NA,45,134,NA,223,45,NA,5,16
30692,2-(Thiocyanomethylthio)benzothiazole,238.4,C9H6N2S3,"InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2",C1=CC=C2C(=C1)N=C(S2)SCSC#N,TUBQDCKAWGHZPF-UHFFFAOYSA-N,16,3.1,1,4,NA,1,NA,NA,NA,1,63,253,NA,63,NA,NA,NA,63,4,7
30709,Leptophos,412.1,C13H10BrCl2O2PS,"InChI=1S/C13H10BrCl2O2PS/c1-17-19(20,9-5-3-2-4-6-9)18-13-8-11(15)10(14)7-12(13)16/h2-8H,1H3",COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl,CVRALZAYCYJELZ-UHFFFAOYSA-N,13,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
30751,Fludarabine phosphate,365.21,C10H13FN5O7P,"InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1",C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)F)N,GIUYCYHIANZCFB-FJFJXFQQSA-N,14,-3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,1,1
30773,Cyanazine,240.69,C9H13ClN6,"InChI=1S/C9H13ClN6/c1-4-12-7-13-6(10)14-8(15-7)16-9(2,3)5-11/h4H2,1-3H3,(H2,12,13,14,15,16)",CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,MZZBPDKVEFVLFF-UHFFFAOYSA-N,15,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
30819,O-Phospho-L-tyrosine,261.17,C9H12NO6P,"InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)OP(=O)(O)O,DCWXELXMIBXGTH-QMMMGPOBSA-N,9,-2.8,96,3,2,6,NA,28,NA,NA,4725,148,98,295,NA,1378,NA,NA,5,135
30843,Dexetimide,362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1",C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=CC=C4,LQQIVYSCPWCSSD-HSZRJFAPSA-N,10,3.1,6,3,1,2,NA,NA,3,NA,459,229,76,153,NA,NA,229,NA,5,15
30956,"(16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl) acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)",CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-UHFFFAOYSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
30993,Ethyl-cysteine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)",CCSCC(C(=O)O)N,ULXKXLZEOGLCRJ-UHFFFAOYSA-N,5,-2.3,4,3,NA,NA,NA,1,NA,1,322,242,NA,NA,NA,81,NA,81,4,9
31069,Lirinidine,281.3,C18H19NO2,"InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1",CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=CC=C43)O)OC,YXVXMURDCBMPRH-AWEZNQCLSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
31072,Carbimazole,186.23,C7H10N2O2S,"InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3",CCOC(=O)N1C=CN(C1=S)C,CFOYWRHIYXMDOT-UHFFFAOYSA-N,14,0.7,NA,1,NA,1,NA,1,NA,NA,NA,56,NA,56,NA,56,NA,NA,3,3
31075,Amedalin,294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-19(13-8-14-20-2)16-11-6-7-12-17(16)21(18(19)22)15-9-4-3-5-10-15/h3-7,9-12,20H,8,13-14H2,1-2H3",CC1(C2=CC=CC=C2N(C1=O)C3=CC=CC=C3)CCCNC,HBGWAZBZXJBYQD-UHFFFAOYSA-N,4,3.2,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
31101,Bromocriptine,654.6,C32H40BrN5O5,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,OZVBMTJYIDMWIL-AYFBDAFISA-N,15,3.8,23,35,17,679,35,46,311,2,1022,1556,756,30177,1556,2044,13822,89,8,1148
31200,Fenitrothion,277.24,C9H12NO5PS,"InChI=1S/C9H12NO5PS/c1-7-6-8(4-5-9(7)10(11)12)15-16(17,13-2)14-3/h4-6H,1-3H3",CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],ZNOLGFHPUIJIMJ-UHFFFAOYSA-N,16,3.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,1,1
31211,Zingerone,194.23,C11H14O3,"InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3",CC(=O)CCC1=CC(=C(C=C1)O)OC,OJYLAHXKWMRDGS-UHFFFAOYSA-N,12,0.8,4,2,NA,4,NA,4,NA,NA,275,137,NA,275,NA,275,NA,NA,4,14
31229,Phenyl acetate,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3",CC(=O)OC1=CC=CC=C1,IPBVNPXQWQGGJP-UHFFFAOYSA-N,12,1.5,4,NA,NA,1,NA,1,1,NA,249,NA,NA,62,NA,62,62,NA,4,7
31235,2-Anilinoethanol,137.18,C8H11NO,"InChI=1S/C8H11NO/c10-7-6-9-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2",C1=CC=C(C=C1)NCCO,MWGATWIBSKHFMR-UHFFFAOYSA-N,9,0.8,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,171,NA,NA,85,NA,2,3
31237,Dodecylbenzene,246.4,C18H30,"InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3",CCCCCCCCCCCCC1=CC=CC=C1,KWKXNDCHNDYVRT-UHFFFAOYSA-N,11,8.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
31244,4-Methoxybenzaldehyde,136.15,C8H8O2,"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",COC1=CC=C(C=C1)C=O,ZRSNZINYAWTAHE-UHFFFAOYSA-N,14,1.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
31253,Myrcene,136.23,C10H16,"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3",CC(=CCCC(=C)C=C)C,UAHWPYUMFXYFJY-UHFFFAOYSA-N,15,4.3,2,1,NA,NA,NA,1,NA,NA,131,65,NA,NA,NA,65,NA,NA,3,4
31260,Isoamyl alcohol,88.15,C5H12O,"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3",CC(C)CCO,PHTQWCKDNZKARW-UHFFFAOYSA-N,14,1.2,1,NA,NA,1,NA,2,NA,NA,64,NA,NA,64,NA,127,NA,NA,3,4
31261,Acetylacetone,100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3",CC(=O)CC(=O)C,YRKCREAYFQTBPV-UHFFFAOYSA-N,13,0.4,2,NA,NA,1,NA,2,NA,NA,134,NA,NA,67,NA,134,NA,NA,3,5
31264,Paraldehyde,132.16,C6H12O3,"InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3",CC1OC(OC(O1)C)C,SQYNKIJPMDEDEG-UHFFFAOYSA-N,17,0.7,4,2,NA,NA,NA,2,NA,NA,264,132,NA,NA,NA,132,NA,NA,3,8
31268,Pyrrolidine,71.12,C4H9N,"InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2",C1CCNC1,RWRDLPDLKQPQOW-UHFFFAOYSA-N,15,0.5,18,2,1,3,NA,14,NA,NA,1067,119,59,178,NA,830,NA,NA,5,38
31275,Dioxane,88.11,C4H8O2,InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2,C1COCCO1,RYHBNJHYFVUHQT-UHFFFAOYSA-N,15,-0.3,2,1,NA,1,NA,1,NA,NA,125,62,NA,62,NA,62,NA,NA,4,5
31285,1-Nonene,126.24,C9H18,"InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3",CCCCCCCC=C,JRZJOMJEPLMPRA-UHFFFAOYSA-N,12,5.2,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
31289,Nonanal,142.24,C9H18O,"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3",CCCCCCCCC=O,GYHFUZHODSMOHU-UHFFFAOYSA-N,15,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
31306,"(1R,5S,8S,13R,14R)-1-Hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione",292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6?,7-,8?,9?,10+,13+,14+,15-/m0/s1",CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-LJGWEWMTSA-N,6,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
31307,Triamcinolone,394.4,C21H27FO6,"InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1",C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O,GFNANZIMVAIWHM-OBYCQNJPSA-N,15,1.2,3,2,NA,1,NA,6,NA,NA,144,96,NA,48,NA,287,NA,NA,4,12
31339,Sucrose acetate isobutyrate,846.9,C40H62O19,"InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1",CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C,UVGUPMLLGBCFEJ-SWTLDUCYSA-N,12,5.3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
31357,Tributyl phosphate,266.31,C12H27O4P,"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3",CCCCOP(=O)(OCCCC)OCCCC,STCOOQWBFONSKY-UHFFFAOYSA-N,15,2.9,1,NA,1,1,NA,1,NA,NA,64,NA,64,64,NA,64,NA,NA,4,4
31358,"5,5-Dimethyl-1,3-cyclohexanedione",140.18,C8H12O2,"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3",CC1(CC(=O)CC(=O)C1)C,BADXJIPKFRBFOT-UHFFFAOYSA-N,11,0.8,2,1,NA,NA,NA,NA,1,NA,145,72,NA,NA,NA,NA,72,NA,3,4
31369,Chloroprene,88.53,C4H5Cl,"InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2",C=CC(=C)Cl,YACLQRRMGMJLJV-UHFFFAOYSA-N,14,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
31373,Tetrachloroethylene,165.8,C2Cl4,InChI=1S/C2Cl4/c3-1(4)2(5)6,C(=C(Cl)Cl)(Cl)Cl,CYTYCFOTNPOANT-UHFFFAOYSA-N,16,3.4,1,1,NA,1,NA,1,NA,NA,57,57,NA,57,NA,57,NA,NA,4,4
31374,"N,N-Dimethylacetamide",87.12,C4H9NO,InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3,CC(=O)N(C)C,FXHOOIRPVKKKFG-UHFFFAOYSA-N,15,-0.8,1,NA,NA,1,NA,3,NA,NA,64,NA,NA,64,NA,193,NA,NA,3,5
31378,Fludrocortisone,380.4,C21H29FO5,"InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F,AAXVEMMRQDVLJB-BULBTXNYSA-N,15,1.7,1,5,NA,40,NA,12,10,3,55,276,NA,2205,NA,662,551,165,6,71
31386,Diphenyl sulfone,218.27,C12H10O2S,"InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H",C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2,KZTYYGOKRVBIMI-UHFFFAOYSA-N,11,2.4,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
31388,N-Chloro-p-toluenesulfonamide,205.66,C7H8ClNO2S,"InChI=1S/C7H8ClNO2S/c1-6-2-4-7(5-3-6)12(10,11)9-8/h2-5,9H,1H3",CC1=CC=C(C=C1)S(=O)(=O)NCl,NXTVQNIVUKXOIL-UHFFFAOYSA-N,6,1.7,8,NA,NA,3,NA,4,NA,NA,478,NA,NA,179,NA,239,NA,NA,3,15
31398,N-Chlorosuccinimide,133.53,C4H4ClNO2,InChI=1S/C4H4ClNO2/c5-6-3(7)1-2-4(6)8/h1-2H2,C1CC(=O)N(C1=O)Cl,JRNVZBWKYDBUCA-UHFFFAOYSA-N,10,-0.2,14,11,1,8,NA,32,2,NA,801,629,57,458,NA,1831,114,NA,6,68
31400,Acetosulfone,369.4,C14H15N3O5S2,"InChI=1S/C14H15N3O5S2/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12/h2-8H,15-16H2,1H3,(H,17,18)",CC(=O)NS(=O)(=O)C1=C(C=CC(=C1)N)S(=O)(=O)C2=CC=C(C=C2)N,RAMPGXSXWLFXFU-UHFFFAOYSA-N,4,0.1,NA,1,NA,1,NA,1,1,NA,NA,84,NA,73,NA,73,73,NA,4,4
31401,Ursodeoxycholic acid,392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,RUDATBOHQWOJDD-UZVSRGJWSA-N,15,4.9,16,5,8,18,NA,28,1,1,732,229,366,823,NA,1281,46,46,7,77
31402,Pregnanolone,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-YZRLXODZSA-N,14,4.9,61,9,NA,14,NA,71,1,NA,3306,488,NA,759,NA,3847,54,NA,5,156
31404,Butylated hydroxytoluene,220.35,C15H24O,"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3",CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,NLZUEZXRPGMBCV-UHFFFAOYSA-N,16,5.3,13,3,1,6,NA,22,NA,NA,690,159,53,319,NA,1168,NA,NA,5,45
31408,Nopol,166.26,C11H18O,"InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3",CC1(C2CC=C(C1C2)CCO)C,ROKSAUSPJGWCSM-UHFFFAOYSA-N,11,2.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
31415,Laurotetanine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1",COC1=C(C2=C3[C@H](CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC,GVVXPMORGFYVOO-ZDUSSCGKSA-N,7,2.6,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
31423,Pyrene,202.25,C16H10,InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H,C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,BBEAQIROQSPTKN-UHFFFAOYSA-N,16,4.9,17,NA,NA,4,NA,7,NA,NA,903,NA,NA,212,NA,372,NA,NA,3,28
31477,Metipranolol,309.4,C17H27NO4,"InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3",CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O,BQIPXWYNLPYNHW-UHFFFAOYSA-N,13,2.7,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
31553,Silibinin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-HKTJVKLFSA-N,14,2.4,49,6,NA,26,NA,52,7,NA,2358,289,NA,1251,NA,2502,337,NA,5,140
31593,Benznidazole,260.25,C12H12N4O3,"InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)",C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-],CULUWZNBISUWAS-UHFFFAOYSA-N,15,0.9,1,NA,NA,NA,NA,1,NA,NA,54,NA,NA,NA,NA,54,NA,NA,2,2
31703,Doxorubicin,543.5,C27H29NO11,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,AOJJSUZBOXZQNB-TZSSRYMLSA-N,16,1.3,32,16,1,19,NA,67,3,NA,964,482,30,572,NA,2019,90,NA,6,138
31721,4-Methoxyamphetamine,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3",CC(CC1=CC=C(C=C1)OC)N,NEGYEDYHPHMHGK-UHFFFAOYSA-N,15,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
31738,4-Benzylpiperidine,175.27,C12H17N,"InChI=1S/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2",C1CNCCC1CC2=CC=CC=C2,ABGXADJDTPFFSZ-UHFFFAOYSA-N,9,2.5,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
31762,Dihydro-beta-erythroidine,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/t13-,16-/m0/s1",CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4,ALSKYCOJJPXPFS-BBRMVZONSA-N,9,0,27,2,NA,8,NA,8,1,NA,1703,126,NA,505,NA,505,63,NA,5,46
31829,Nivalenol (stereochemistry not fully defined),312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15?/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-XLYGLCRNSA-N,11,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
31958,"1-[(1R,5R,6S,9S,12R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate",538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20?,21-,24-,27+,28?,29+,30+,31?/m1/s1",CC1=CNC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-MXHVQNHZSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
32014,Bcamp,408.1,C10H11BrN5O6P,"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O,DVKQVRZMKBDMDH-UUOKFMHZSA-N,7,-1.5,5,NA,NA,3,NA,6,NA,NA,264,NA,NA,158,NA,317,NA,NA,3,14
32281,Thyrotropin releasing hormone,362.38,C16H22N6O4,"InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)",C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N,XNSAINXGIQZQOO-UHFFFAOYSA-N,10,-2.5,6,3,NA,8,NA,4,3,NA,344,172,NA,459,NA,230,172,NA,5,24
32414,Ethyl 4-phenylpiperidine-4-carboxylate,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3",CCOC(=O)C1(CCNCC1)C2=CC=CC=C2,QKHMFBKXTNQCTM-UHFFFAOYSA-N,10,2,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
32464,Acetylshikonin,330.3,C18H18O6,"InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3",CC(=CCC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C,WNFXUXZJJKTDOZ-UHFFFAOYSA-N,6,3.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
32510,N-Methyl-N-(trimethylsilyl)trifluoroacetamide,199.25,C6H12F3NOSi,"InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3",CN(C(=O)C(F)(F)F)[Si](C)(C)C,MSPCIZMDDUQPGJ-UHFFFAOYSA-N,9,NULL,NA,1,NA,NA,NA,1,1,NA,NA,74,NA,NA,NA,74,74,NA,3,3
32719,"1-Benzyl-3,4-dihydroisoquinoline",221.3,C16H15N,"InChI=1S/C16H15N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9H,10-12H2",C1CN=C(C2=CC=CC=C21)CC3=CC=CC=C3,BQIIGTSQOCWPDH-UHFFFAOYSA-N,5,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
32743,3-Butenoic acid,86.09,C4H6O2,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)",C=CCC(=O)O,PVEOYINWKBTPIZ-UHFFFAOYSA-N,8,0.5,1,1,NA,2,NA,NA,1,NA,67,67,NA,133,NA,NA,67,NA,4,5
32775,Policapram,111.14,C6H9NO,"InChI=1S/C6H9NO/c1-2-3-4-5-6(7)8/h1H,2-5H2",[CH]CCCCC(=O)[N],LCJRHAPPMIUHLH-UHFFFAOYSA-N,6,1.3,6,4,NA,3,NA,3,1,NA,275,184,NA,138,NA,138,46,NA,5,17
32798,Clobetasol propionate,467,C25H32ClFO5,"InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1",CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl,CBGUOGMQLZIXBE-XGQKBEPLSA-N,15,3.8,NA,1,NA,NA,NA,1,NA,NA,NA,59,NA,NA,NA,59,NA,NA,2,2
32801,"Androstane-3,17-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14-,15-,16-,17?,18-,19-/m0/s1",C[C@]12CCC(CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O,CBMYJHIOYJEBSB-CAHXEBCQSA-N,7,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
32832,3-Nitropropanol,105.09,C3H7NO3,"InChI=1S/C3H7NO3/c5-3-1-2-4(6)7/h5H,1-3H2",C(C[N+](=O)[O-])CO,YISPKQZWSIMXMX-UHFFFAOYSA-N,6,-0.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,1,1
32872,Isofenphos,345.4,C15H24NO4PS,"InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)",CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,HOQADATXFBOEGG-UHFFFAOYSA-N,14,4.1,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,NA,NA,NA,NA,NA,1,2
32881,Polypropylene glycol,134.17,C6H14O3,"InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3",CC(CO)OCC(C)O,DUFKCOQISQKSAV-UHFFFAOYSA-N,12,-0.7,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,NA,NA,NA,NA,NA,1,2
32893,Levamfetamine,135.21,C9H13N,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1",C[C@H](CC1=CC=CC=C1)N,KWTSXDURSIMDCE-MRVPVSSYSA-N,14,1.8,2,1,NA,21,NA,5,7,NA,135,68,NA,1418,NA,338,473,NA,5,36
33014,Talsupram,311.5,C20H25NS,"InChI=1S/C20H25NS/c1-19(2)17-12-7-8-13-18(17)20(22-19,14-9-15-21-3)16-10-5-4-6-11-16/h4-8,10-13,21H,9,14-15H2,1-3H3",CC1(C2=CC=CC=C2C(S1)(CCCNC)C3=CC=CC=C3)C,FKHYYOUFMJBLAF-UHFFFAOYSA-N,9,4.3,1,NA,NA,1,NA,1,NA,NA,87,NA,NA,87,NA,87,NA,NA,3,3
33022,"2,3-Dihydroxypropyl octadec-9-enoate",356.5,C21H40O4,"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3",CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O,RZRNAYUHWVFMIP-UHFFFAOYSA-N,9,6.5,NA,1,NA,1,NA,NA,1,NA,NA,73,NA,73,NA,NA,73,NA,3,3
33032,Glutamic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",C(CC(=O)O)[C@@H](C(=O)O)N,WHUUTDBJXJRKMK-VKHMYHEASA-N,15,-3.7,2457,624,592,1630,30,4197,402,30,73566,18683,17725,48805,898,125664,12036,898,8,9962
33036,Dexchlorpheniramine,274.79,C16H19ClN2,"InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1",CN(C)CC[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2,SOYKEARSMXGVTM-HNNXBMFYSA-N,16,3.4,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,1,1
33037,Glucaric acid,210.14,C6H10O8,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1",[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O,DSLZVSRJTYRBFB-LLEIAEIESA-N,10,-2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
33113,Phosphoaminophosphonic acid-adenylate ester,506.2,C10H17N6O12P3,"InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N,PVKSNHVPLWYQGJ-KQYNXXCUSA-N,7,-6,3,NA,1,2,NA,4,NA,NA,190,NA,63,127,NA,254,NA,NA,4,10
33184,Azoxymethane,74.08,C2H6N2O,InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3,CN=[N+](C)[O-],DGAKHGXRMXWHBX-UHFFFAOYSA-N,11,-0.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,50,NA,100,NA,NA,2,3
33196,Chimcoccid;Khimcoccid,334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)",C1=CC(=CC=C1C=NNC(=NN=CC2=CC=C(C=C2)Cl)N)Cl,MOOFYEJFXBSZGE-UHFFFAOYSA-N,6,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
33255,Cefazolin,454.5,C14H14N8O4S3,"InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1",CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O,MLYYVTUWGNIJIB-BXKDBHETSA-N,15,-0.4,NA,1,NA,NA,NA,2,NA,NA,NA,48,NA,NA,NA,95,NA,NA,2,3
33273,"2-Imidazoline, 2-phenethyl-",174.24,C11H14N2,"InChI=1S/C11H14N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-5H,6-9H2,(H,12,13)",C1CN=C(N1)CCC2=CC=CC=C2,CPMMXSDLEOJRHI-UHFFFAOYSA-N,8,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
33287,Dimethyldiallylammonium,126.22,C8H16N,"InChI=1S/C8H16N/c1-5-7-9(3,4)8-6-2/h5-6H,1-2,7-8H2,3-4H3/q+1",C[N+](C)(CC=C)CC=C,YIOJGTBNHQAVBO-UHFFFAOYSA-N,5,1.6,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,141,NA,NA,2,3
33295,"Bis((hexahydro-4-methyl-1H-1,4-diazepin-1-yl)thiocarbonyl)disulfide",378.7,C14H26N4S4,"InChI=1S/C14H26N4S4/c1-15-5-3-7-17(11-9-15)13(19)21-22-14(20)18-8-4-6-16(2)10-12-18/h3-12H2,1-2H3",CN1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C,NXJOFTRBTBDSHB-UHFFFAOYSA-N,6,2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,1,1
33334,Frentizole,299.3,C15H13N3O2S,"InChI=1S/C15H13N3O2S/c1-20-11-7-8-12-13(9-11)21-15(17-12)18-14(19)16-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)",COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3,JHBWYQRKOUBPCA-UHFFFAOYSA-N,11,3.2,6,NA,NA,NA,NA,2,NA,NA,499,NA,NA,NA,NA,166,NA,NA,2,8
33344,5-Chloro-2-methyl-4-isothiazolin-3-one,149.6,C4H4ClNOS,"InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3",CN1C(=O)C=C(S1)Cl,DHNRXBZYEKSXIM-UHFFFAOYSA-N,16,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,1,1
33363,N-(4-Methoxybenzylidene)-4-butylaniline,267.4,C18H21NO,"InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3",CCCCC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC,FEIWNULTQYHCDN-UHFFFAOYSA-N,9,5.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,2,2
33576,ADP-D-ribose,559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N,SRNWOUGRCWSEMX-TYASJMOZSA-N,7,-6.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,140,NA,NA,2,3
33613,Amoxicillin,365.4,C16H19N3O5S,"InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,LSQZJLSUYDQPKJ-NJBDSQKTSA-N,17,-2,6,2,NA,1,NA,2,1,NA,236,79,NA,39,NA,79,39,NA,5,12
33624,Timolol,316.42,C13H24N4O3S,"InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1",CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O,BLJRIMJGRPQVNF-JTQLQIEISA-N,16,1.8,3,NA,NA,1,NA,4,NA,NA,146,NA,NA,49,NA,194,NA,NA,3,8
33630,Penfluridol,524,C28H27ClF5NO,"InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2",C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,MDLAAYDRRZXJIF-UHFFFAOYSA-N,15,7.3,1,2,NA,NA,NA,NA,2,NA,68,137,NA,NA,NA,NA,137,NA,3,5
33649,Glutril,366.5,C18H26N2O4S,"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CCC(C2O)(C3(C)C)C,RMTYNAPTNBJHQI-UHFFFAOYSA-N,6,3.2,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
33665,"[1,1'-Biphenyl]-2,3'-diol",186.21,C12H10O2,"InChI=1S/C12H10O2/c13-10-5-3-4-9(8-10)11-6-1-2-7-12(11)14/h1-8,13-14H",C1=CC=C(C(=C1)C2=CC(=CC=C2)O)O,XKZQKPRCPNGNFR-UHFFFAOYSA-N,8,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
33672,Carfecillin,454.5,C23H22N2O6S,"InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/t15?,16-,17+,20-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C,NZDASSHFKWDBBU-KVMCETHSSA-N,8,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
33721,4-Piperidone,99.13,C5H9NO,"InChI=1S/C5H9NO/c7-5-1-3-6-4-2-5/h6H,1-4H2",C1CNCCC1=O,VRJHQPZVIGNGMX-UHFFFAOYSA-N,6,-0.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
33741,Tramadol,263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O,TVYLLZQTGLZFBW-ZBFHGGJFSA-N,15,2.6,6,11,1,11,1,7,3,NA,279,511,46,511,46,325,139,NA,7,40
33755,L-6-Hydroxydopa,213.19,C9H11NO5,"InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1",C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N,YLKRUSPZOTYMAT-YFKPBYRVSA-N,8,-2.5,1,NA,3,7,NA,7,NA,NA,80,NA,239,558,NA,558,NA,NA,4,18
33772,Oxychlordane,423.7,C10H4Cl8O,"InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H",C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl,VWGNQYSIWFHEQU-UHFFFAOYSA-N,12,4.2,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,NA,NA,2,2
33775,Norflurazon,303.67,C12H9ClF3N3O,"InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3",CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl,NVGOPFQZYCNLDU-UHFFFAOYSA-N,15,2.3,2,3,NA,NA,NA,NA,NA,NA,147,220,NA,NA,NA,NA,NA,NA,2,5
33887,Almitrine,477.6,C26H29F2N7,"InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)",C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C,OBDOVFRMEYHSQB-UHFFFAOYSA-N,10,5.6,1,1,NA,NA,NA,NA,NA,NA,63,63,NA,NA,NA,NA,NA,NA,2,2
33934,Diisooctyl phthalate,390.6,C24H38O4,"InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3",CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C,IJFPVINAQGWBRJ-UHFFFAOYSA-N,12,8.5,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
34040,Nicergoline,484.4,C24H26BrN3O3,"InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1",CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br,YSEXMKHXIOCEJA-FVFQAYNVSA-N,15,3.2,30,30,1,5,NA,6,2,NA,1924,1924,64,321,NA,385,128,NA,6,74
34042,Safrazine,208.26,C11H16N2O2,"InChI=1S/C11H16N2O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10/h4-6,8,13H,2-3,7,12H2,1H3",CC(CCC1=CC2=C(C=C1)OCO2)NN,IBWPUTAKVGZXRB-UHFFFAOYSA-N,7,1.8,1,NA,NA,2,NA,NA,1,NA,81,NA,NA,162,NA,NA,81,NA,3,4
34128,Ferrozine free acid,470.5,C20H14N4O6S2,"InChI=1S/C20H14N4O6S2/c25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17/h1-12H,(H,25,26,27)(H,28,29,30)",C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O,JFVUMQYWYNDZDK-UHFFFAOYSA-N,4,0.6,3,NA,NA,2,NA,6,NA,NA,206,NA,NA,138,NA,413,NA,NA,3,11
34230,Nigericin,725,C40H68O11,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1",C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC,DANUORFCFTYTSZ-SJSJOXFOSA-N,12,5.5,8,NA,NA,8,NA,10,1,NA,471,NA,NA,471,NA,589,59,NA,4,27
34231,Enterobactin,669.5,C30H27N3O15,"InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/t16-,17-,18-/m0/s1",C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O,SERBHKJMVBATSJ-BZSNNMDCSA-N,11,2.3,104,17,5,72,NA,160,17,1,4772,780,229,3304,NA,7342,780,46,7,376
34312,Oxcarbazepine,252.27,C15H12N2O2,"InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)",C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,CTRLABGOLIVAIY-UHFFFAOYSA-N,15,1.7,7,15,NA,4,NA,14,4,NA,363,778,NA,208,NA,726,208,NA,5,44
34359,Carbidopa,226.23,C10H14N2O4,"InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1",C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN,TZFNLOMSOLWIDK-JTQLQIEISA-N,14,-2.2,14,46,3,1245,37,91,414,12,719,2361,154,63895,1899,4670,21247,616,8,1862
34367,9-Fluorenylmethyl chloroformate,258.7,C15H11ClO2,"InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2",C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)Cl,IRXSLJNXXZKURP-UHFFFAOYSA-N,8,4.3,1,2,NA,NA,NA,1,1,NA,76,153,NA,NA,NA,76,76,NA,4,5
34378,"(1R,5S,8S,10S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12?,13?,15?,16-,18-,19+,20?/m0/s1",CC1(CCC([C@@]23C1[C@@H](C([C@@]45C2CC[C@H](C4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-JVSVCWKYSA-N,5,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
34458,Canadine,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3",COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC,VZTUIEROBZXUFA-UHFFFAOYSA-N,12,3.1,4,1,NA,4,NA,3,NA,NA,263,66,NA,263,NA,197,NA,NA,4,12
34521,Toloxatone,207.23,C11H13NO3,"InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3",CC1=CC(=CC=C1)N2CC(OC2=O)CO,MXUNKHLAEDCYJL-UHFFFAOYSA-N,14,1.2,4,2,NA,4,NA,1,2,NA,308,154,NA,308,NA,77,154,NA,5,13
34677,"1,2,3,4-Tetrahydro-2-naphthylamine",147.22,C10H13N,"InChI=1S/C10H13N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7,11H2",C1CC2=CC=CC=C2CC1N,LCGFVWKNXLRFIF-UHFFFAOYSA-N,8,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
34687,Altenuene,292.28,C15H16O6,"InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m0/s1",C[C@]12C[C@@H]([C@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O,MMHTXEATDNFMMY-WBIUFABUSA-N,8,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
34751,Amygdaloside,457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1",C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-SWRVSKMJSA-N,11,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
34756,S-Adenosyl-L-methionine,399.4,C15H23N6O5S,"InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1",C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,MEFKEPWMEQBLKI-AIRLBKTGSA-O,12,-3.5,111,65,2,75,1,72,18,NA,5168,3027,94,3487,47,3352,838,NA,7,344
34870,Amineptine,337.5,C22H27NO2,"InChI=1S/C22H27NO2/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25)",C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O,ONNOFKFOZAJDHT-UHFFFAOYSA-N,13,2.1,1,1,NA,1,NA,NA,2,NA,67,67,NA,67,NA,NA,133,NA,4,5
35330,Bitolterol,461.5,C28H31NO5,"InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3",CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C,FZGVEKPRDOIXJY-UHFFFAOYSA-N,12,5.2,1,NA,NA,1,NA,1,NA,NA,81,NA,NA,81,NA,81,NA,NA,3,3
35370,Zidovudine,267.24,C10H13N5O4,"InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-],HBOMLICNUCNMMY-XLPZGREQSA-N,16,0,203,94,6,59,NA,143,12,1,7705,3568,228,2240,NA,5428,455,38,7,518
35455,Feprazone,320.4,C20H20N2O2,"InChI=1S/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,18H,14H2,1-2H3",CC(=CCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)C,RBBWCVQDXDFISW-UHFFFAOYSA-N,12,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
35459,"1,2-Diacetylbenzene",162.18,C10H10O2,"InChI=1S/C10H10O2/c1-7(11)9-5-3-4-6-10(9)8(2)12/h3-6H,1-2H3",CC(=O)C1=CC=CC=C1C(=O)C,LVQFKRXRTXCQCZ-UHFFFAOYSA-N,5,1.1,2,1,NA,1,NA,1,NA,NA,161,81,NA,81,NA,81,NA,NA,4,5
35524,Selinan,208.38,C15H28,"InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3",CC1CCCC2(C1CC(CC2)C(C)C)C,DYEQPYSFRWUNNV-UHFFFAOYSA-N,4,6.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
35602,2-Chloroacetimidamide,92.53,C2H5ClN2,"InChI=1S/C2H5ClN2/c3-1-2(4)5/h1H2,(H3,4,5)",C(C(=N)N)Cl,NJAHGEUFOYIGKR-UHFFFAOYSA-N,5,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
35688,"3-Ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid",514.6,C18H18N4O6S4,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)",CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=NN=C3N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC,ZTOJFFHGPLIVKC-UHFFFAOYSA-N,4,2.5,104,7,1,13,NA,89,2,NA,5345,360,59,668,NA,4574,103,NA,6,216
35703,7-Ethoxycoumarin,190.19,C11H10O3,"InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3",CCOC1=CC2=C(C=C1)C=CC(=O)O2,LIFAQMGORKPVDH-UHFFFAOYSA-N,9,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
35717,N-Acetyl-D-Galactosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O,OVRNDRQMDRJTHS-KEWYIRBNSA-N,8,-1.7,22,6,NA,1,NA,15,NA,1,1073,293,NA,49,NA,732,NA,49,5,45
35745,"2,3-Dichlorobenzaldehyde",175.01,C7H4Cl2O,InChI=1S/C7H4Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H,C1=CC(=C(C(=C1)Cl)Cl)C=O,LLMLNAVBOAMOEE-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
35758,Danitracen,291.4,C20H21NO,"InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3",CN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1,HLBRHTFSMMEHPK-UHFFFAOYSA-N,9,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
35766,Hydromycin B,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-KPBUCVLVSA-N,11,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
35781,"5,7-Dihydroxytryptamine",192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c11-2-1-6-5-12-10-8(6)3-7(13)4-9(10)14/h3-5,12-14H,1-2,11H2",C1=C(C=C(C2=C1C(=CN2)CCN)O)O,LXWHQTNFZDTKBH-UHFFFAOYSA-N,9,0.7,10,3,NA,16,NA,18,5,NA,585,176,NA,937,NA,1054,293,NA,5,52
35802,Flubendazole,313.28,C16H12FN3O3,"InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)",COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F,CPEUVMUXAHMANV-UHFFFAOYSA-N,15,2.9,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
35935,Pirprofen,251.71,C13H14ClNO2,"InChI=1S/C13H14ClNO2/c1-9(13(16)17)10-4-5-12(11(14)8-10)15-6-2-3-7-15/h2-5,8-9H,6-7H2,1H3,(H,16,17)",CC(C1=CC(=C(C=C1)N2CC=CC2)Cl)C(=O)O,PIDSZXPFGCURGN-UHFFFAOYSA-N,11,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
36159,"2,2',4,4',5-Pentabromodiphenyl ether",564.7,C12H5Br5O,InChI=1S/C12H5Br5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H,C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br,WHPVYXDFIXRKLN-UHFFFAOYSA-N,13,6.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,65,NA,65,NA,NA,2,2
36294,Tobramycin,467.5,C18H37N5O9,"InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1",C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N,NLVFBUXFDBBNBW-PBSUHMDJSA-N,16,-6.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,46,NA,1,1
36314,Paclitaxel,853.9,C47H51NO14,"InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1",CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,RCINICONZNJXQF-MZXODVADSA-N,16,2.5,73,8,3,22,1,90,6,NA,2455,269,101,740,34,3027,202,NA,7,203
36324,Amitraz,293.4,C19H23N3,"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3",CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,QXAITBQSYVNQDR-UHFFFAOYSA-N,17,5.5,1,NA,NA,1,NA,NA,NA,NA,63,NA,NA,63,NA,NA,NA,NA,2,2
36339,Amidate,244.29,C14H16N2O2,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3",CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2,NPUKDXXFDDZOKR-UHFFFAOYSA-N,14,3,3,NA,1,2,NA,4,1,NA,157,NA,52,105,NA,210,52,NA,5,11
36381,"2,6,3,5-Ethanediylidenepentaleno(1,6-bc)pyrrol-2(1H)-ol, octahydro-1-(phenylmethyl)-",265.3,C18H19NO,"InChI=1S/C18H19NO/c20-18-15-10-6-9-11-12(10)16(18)14(11)17(13(9)15)19(18)7-8-4-2-1-3-5-8/h1-5,9-17,20H,6-7H2",C1C2C3C4C1C5C2C6C3C4C5(N6CC7=CC=CC=C7)O,YSEXVIPNIGQQMN-UHFFFAOYSA-N,7,2.4,1,NA,NA,2,NA,3,2,NA,89,NA,NA,177,NA,266,177,NA,4,8
36433,Bikaverin,382.3,C20H14O8,"InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,21-22H,1-3H3",CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC,QXNACSREWQXWCV-UHFFFAOYSA-N,8,3.6,1,NA,1,1,NA,1,NA,NA,78,NA,78,78,NA,78,NA,NA,4,4
36462,Etoposide,588.6,C29H32O13,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1",C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,VJJPUSNTGOMMGY-MRVIYFEKSA-N,15,0.6,20,6,3,10,1,55,2,NA,732,220,110,366,37,2014,73,NA,7,97
36511,Substance P,1347.6,C63H98N18O13S,"InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N,ADNPLDHMAVUMIW-CUZNLEPHSA-N,12,-2.3,123,40,94,145,1,121,58,2,4861,1581,3715,5731,40,4782,2292,79,8,584
36523,Gonadorelin diacetate,1182.3,C55H75N17O13,"InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)",CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6,XLXSAKCOAKORKW-UHFFFAOYSA-N,11,-2.4,27,9,4,8,NA,23,1,NA,1117,372,165,331,NA,951,41,NA,6,72
36604,Levmetamfetamine,149.23,C10H15N,"InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m1/s1",C[C@H](CC1=CC=CC=C1)NC,MYWUZJCMWCOHBA-SECBINFHSA-N,14,2.1,3,1,NA,30,NA,4,5,NA,222,74,NA,2219,NA,296,370,NA,5,43
36709,Promegestone,326.5,C22H30O2,"InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1",CCC(=O)[C@]1(CC[C@@H]2[C@@]1(CCC3=C4CCC(=O)C=C4CC[C@@H]23)C)C,QFFCYTLOTYIJMR-XMGTWHOFSA-N,13,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
36811,Dobutamine,301.4,C18H23NO3,"InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3",CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O,JRWZLRBJNMZMFE-UHFFFAOYSA-N,13,3.4,3,3,1,5,NA,NA,NA,NA,129,129,43,215,NA,NA,NA,NA,4,12
36829,Dimethyl arsenate,170,C2H7AsO4,"InChI=1S/C2H7AsO4/c1-6-3(4,5)7-2/h1-2H3,(H,4,5)",CO[As](=O)(O)OC,DVUATXGAAOINPS-UHFFFAOYSA-N,4,NULL,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
36901,"5,7-Bis(morpholinomethyl)-2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one",362.5,C20H30N2O4,"InChI=1S/C20H30N2O4/c1-15(2)18-12-16(13-21-3-7-25-8-4-21)11-17(19(23)20(18)24)14-22-5-9-26-10-6-22/h11-12,15H,3-10,13-14H2,1-2H3,(H,23,24)",CC(C)C1=CC(=CC(=C(C1=O)O)CN2CCOCC2)CN3CCOCC3,SCLKVZOWUNRDIX-UHFFFAOYSA-N,3,0.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
36937,Norsalsolinol,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h3-4,10-12H,1-2,5H2",C1CNCC2=CC(=C(C=C21)O)O,MBFUSGLXKQWVDW-UHFFFAOYSA-N,8,0.6,NA,NA,NA,14,NA,6,7,NA,NA,NA,NA,1079,NA,463,540,NA,3,27
37013,2-(Phenylthio)ethanamine,153.25,C8H11NS,"InChI=1S/C8H11NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7,9H2",C1=CC=C(C=C1)SCCN,UBKQRASXZMLQRJ-UHFFFAOYSA-N,6,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
37034,"2,2',4,4',5,5'-Hexachlorobiphenyl",360.9,C12H4Cl6,InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl,MVWHGTYKUMDIHL-UHFFFAOYSA-N,15,7.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,62,NA,125,NA,NA,2,3
37083,"[(8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19+,20+,21-,22-,23-/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=CC(=NO)CC[C@H]34,KIQQMECNKUGGKA-GOMYTPFNSA-N,12,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
37248,"2,2',5,5'-Tetrachlorobiphenyl",292,C12H6Cl4,InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H,C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl,HCWZEPKLWVAEOV-UHFFFAOYSA-N,10,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
37336,"N,N'-Bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid",388.4,C20H24N2O6,"InChI=1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)",C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O,GRUVVLWKPGIYEG-UHFFFAOYSA-N,9,-2.8,NA,NA,1,1,NA,1,2,NA,NA,NA,74,74,NA,74,149,NA,4,5
37393,Halofantrine,500.4,C26H30Cl2F3NO,"InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3",CCCCN(CCCC)CCC(C1=C2C=CC(=CC2=C3C=C(C=C(C3=C1)Cl)Cl)C(F)(F)F)O,FOHHNHSLJDZUGQ-UHFFFAOYSA-N,13,8.6,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,1,1
37396,Propylbenzilylcholine mustard,375.9,C21H26ClNO3,"InChI=1S/C21H26ClNO3/c1-2-14-23(15-13-22)16-17-26-20(24)21(25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,25H,2,13-17H2,1H3",CCCN(CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O)CCCl,ADUIJCCNUGTGDH-UHFFFAOYSA-N,5,4.2,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,1,1
37404,2-(4-Chloro-2-methylphenoxy)ethanol,186.63,C9H11ClO2,"InChI=1S/C9H11ClO2/c1-7-6-8(10)2-3-9(7)12-5-4-11/h2-3,6,11H,4-5H2,1H3",CC1=C(C=CC(=C1)Cl)OCCO,WRNGPIFYDWVAPZ-UHFFFAOYSA-N,4,3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
37459,Butaclamol,361.5,C25H31NO,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1",CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H]2C1)O,ZZJYIKPMDIWRSN-HWBMXIPRSA-N,11,5,2,NA,NA,7,NA,1,3,NA,141,NA,NA,493,NA,70,211,NA,4,13
37461,(+)-Butaclamol,361.5,C25H31NO,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1",CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O,ZZJYIKPMDIWRSN-TZBSWOFLSA-N,11,5,2,NA,NA,7,NA,1,3,NA,141,NA,NA,493,NA,70,211,NA,4,13
37482,11-Hydroxy-THC,330.5,C21H30O3,"InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3",CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)CO)O,YCBKSSAWEUDACY-UHFFFAOYSA-N,6,5.7,NA,NA,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,2,2
37542,Ribavirin,244.2,C8H12N4O5,"InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1",C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,IWUCXVSUMQZMFG-AFCXAGJDSA-N,15,-1.8,1,3,1,1,NA,7,5,NA,39,117,39,39,NA,274,196,NA,6,18
37720,Pentosan polysulfate,602.5,C10H18O21S4,"InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O,FCCNSUIJIOOXEZ-SJYYZXOBSA-N,11,-5.6,7,1,NA,NA,NA,12,NA,NA,423,60,NA,NA,NA,725,NA,NA,3,20
37723,Lentinan,1153,C42H72O36,"InChI=1S/C42H72O36/c43-1-8-15(48)22(55)25(58)37(69-8)66-6-13-20(53)32(28(61)36(65)68-13)75-40-29(62)33(18(51)11(4-46)72-40)77-41-30(63)34(19(52)12(5-47)73-41)78-42-31(64)35(76-39-27(60)24(57)17(50)10(3-45)71-39)21(54)14(74-42)7-67-38-26(59)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O,MAXBMUKIXLNXGX-DMWITZOWSA-N,8,-13.3,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
37764,"2-Methyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline",179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-11-3-2-7-4-9(12)10(13)5-8(7)6-11/h4-5,12-13H,2-3,6H2,1H3",CN1CCC2=CC(=C(C=C2C1)O)O,WETXYFNVBDLWIW-UHFFFAOYSA-N,6,1.1,NA,NA,NA,5,NA,NA,3,NA,NA,NA,NA,430,NA,NA,258,NA,2,8
37767,Pipotiazine palmitate,714.1,C40H63N3O4S2,"InChI=1S/C40H63N3O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-40(44)47-32-27-34-25-30-42(31-26-34)28-19-29-43-36-20-17-18-21-38(36)48-39-24-23-35(33-37(39)43)49(45,46)41(2)3/h17-18,20-21,23-24,33-34H,4-16,19,22,25-32H2,1-3H3",CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,KTOYYUONFQWSMW-UHFFFAOYSA-N,7,11.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
37768,Amikacin,585.6,C22H43N5O13,"InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1",C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N,LKCWBDHBTVXHDL-RMDFUYIESA-N,15,-7.9,1,1,NA,1,NA,2,NA,NA,43,43,NA,43,NA,86,NA,NA,4,5
37783,"Phorbol 12,13-dibutyrate",504.6,C28H40O8,"InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1",CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C,BQJRUJTZSGYBEZ-YVQNUNKESA-N,12,2,26,4,NA,1,NA,3,NA,NA,1432,220,NA,55,NA,165,NA,NA,4,34
37817,Antipain,604.7,C27H44N10O6,"InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20-,21-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,SDNYTAYICBFYFH-TUFLPTIASA-N,10,-2.7,6,NA,NA,NA,NA,3,NA,NA,378,NA,NA,NA,NA,189,NA,NA,2,9
37851,2-(Trimethylammonium)ethyl thiol,120.24,C5H14NS,"InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1",C[N+](C)(C)CCS,VFUGTBZQGUVGEX-UHFFFAOYSA-O,7,0.6,7,NA,NA,1,NA,3,NA,NA,502,NA,NA,72,NA,215,NA,NA,3,11
37927,Fluorescamine,278.26,C17H10O4,InChI=1S/C17H10O4/c18-15-13(11-6-2-1-3-7-11)10-20-17(15)14-9-5-4-8-12(14)16(19)21-17/h1-10H,C1=CC=C(C=C1)C2=COC3(C2=O)C4=CC=CC=C4C(=O)O3,ZFKJVJIDPQDDFY-UHFFFAOYSA-N,6,2.9,4,1,2,1,NA,NA,NA,NA,275,69,138,69,NA,NA,NA,NA,4,8
38012,"2,2',3,5',6-Pentachlorobiphenyl",326.4,C12H5Cl5,InChI=1S/C12H5Cl5/c13-6-1-2-8(14)7(5-6)11-9(15)3-4-10(16)12(11)17/h1-5H,C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl,GXNNLIMMEXHBKV-UHFFFAOYSA-N,8,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
38018,"2,2',3,3',4,4'-Hexachlorobiphenyl",360.9,C12H4Cl6,InChI=1S/C12H4Cl6/c13-7-3-1-5(9(15)11(7)17)6-2-4-8(14)12(18)10(6)16/h1-4H,C1=CC(=C(C(=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl)Cl)Cl,BTAGRXWGMYTPBY-UHFFFAOYSA-N,13,7.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
38072,Cridanimod,253.25,C15H11NO3,"InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)",C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O,UOMKBIIXHQIERR-UHFFFAOYSA-N,13,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
38103,Cephradine,349.4,C16H19N3O4S,"InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1",CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O,RDLPVSKMFDYCOR-UEKVPHQBSA-N,15,0.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,62,NA,NA,62,NA,2,2
38207,Oxaprotiline,293.4,C20H23NO,"InChI=1S/C20H23NO/c1-21-13-14(22)12-20-11-10-15(16-6-2-4-8-18(16)20)17-7-3-5-9-19(17)20/h2-9,14-15,21-22H,10-13H2,1H3",CNCC(CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O,FDXQKWSTUZCCTM-UHFFFAOYSA-N,7,3.6,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
38346,Nilestriol,380.5,C25H32O3,"InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5,CHZJRGNDJLJLAW-RIQJQHKOSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
38362,4'-Morpholinoacetophenone,205.25,C12H15NO2,"InChI=1S/C12H15NO2/c1-10(14)11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3",CC(=O)C1=CC=C(C=C1)N2CCOCC2,AKQWEDMTPCAESO-UHFFFAOYSA-N,7,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
38479,Pendimethalin,281.31,C13H19N3O4,"InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3",CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],CHIFOSRWCNZCFN-UHFFFAOYSA-N,16,5.2,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,71,71,NA,3,4
38622,N-(2-Hydroxypropyl)methacrylamide,143.18,C7H13NO2,"InChI=1S/C7H13NO2/c1-5(2)7(10)8-4-6(3)9/h6,9H,1,4H2,2-3H3,(H,8,10)",CC(CNC(=O)C(=C)C)O,OKPYIWASQZGASP-UHFFFAOYSA-N,4,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,1,1
38853,Methyldopa,211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1",C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N,CJCSPKMFHVPWAR-JTQLQIEISA-N,16,-1.9,6,2,3,40,4,4,32,NA,306,102,153,2040,204,204,1632,NA,7,91
39042,Bezafibrate,361.8,C19H20ClNO4,"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)",CC(C)(C(=O)O)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,IIBYAHWJQTYFKB-UHFFFAOYSA-N,14,3.8,1,1,4,4,NA,8,NA,NA,55,55,218,218,NA,436,NA,NA,5,18
39147,Nadolol,309.4,C17H27NO4,"InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1",CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O,VWPOSFSPZNDTMJ-UCWKZMIHSA-N,16,0.7,1,NA,NA,5,NA,NA,NA,NA,57,NA,NA,285,NA,NA,NA,NA,2,6
39186,Diltiazem,414.5,C22H26N2O4S,"InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1",CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC,HSUGRBWQSSZJOP-RTWAWAEBSA-N,15,3.1,11,10,1,4,1,14,7,NA,494,449,45,180,45,629,315,NA,7,48
39214,Nimustine,272.69,C9H13ClN6O2,"InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)",CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O,VFEDRRNHLBGPNN-UHFFFAOYSA-N,12,0.4,NA,1,NA,NA,NA,1,NA,NA,NA,58,NA,NA,NA,65,NA,NA,2,2
39356,"6-Methoxy-1,2,3,4-tetrahydroisoquinoline",163.22,C10H13NO,"InChI=1S/C10H13NO/c1-12-10-3-2-9-7-11-5-4-8(9)6-10/h2-3,6,11H,4-5,7H2,1H3",COC1=CC2=C(CNCC2)C=C1,YYTAYINRPUJPNH-UHFFFAOYSA-N,8,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
39468,Levobunolol,291.4,C17H25NO3,"InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1",CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O,IXHBTMCLRNMKHZ-LBPRGKRZSA-N,14,2.4,758,69,NA,9,NA,142,1,3,42364,3856,NA,503,NA,7936,56,168,6,982
39484,Cyperquat,170.23,C12H12N,"InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1",C[N+]1=CC=C(C=C1)C2=CC=CC=C2,FMGYKKMPNATWHP-UHFFFAOYSA-N,11,2.7,69,6,22,1574,17,785,418,3,3449,300,1100,78669,850,39235,20892,150,8,2894
39528,Supidimide,280.3,C12H12N2O4S,"InChI=1S/C12H12N2O4S/c15-11-9(5-3-7-13-11)14-12(16)8-4-1-2-6-10(8)19(14,17)18/h1-2,4,6,9H,3,5,7H2,(H,13,15)",C1CC(C(=O)NC1)N2C(=O)C3=CC=CC=C3S2(=O)=O,QQWLXNMPPFCVCD-UHFFFAOYSA-N,6,0.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
39562,Lonidamine,321.2,C15H10Cl2N2O2,"InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)",C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O,WDRYRZXSPDWGEB-UHFFFAOYSA-N,15,4.3,2,NA,NA,NA,NA,2,NA,NA,121,NA,NA,NA,NA,121,NA,NA,2,4
39676,Vinclozolin,286.11,C12H9Cl2NO3,"InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3",CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C,FSCWZHGZWWDELK-UHFFFAOYSA-N,15,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
39719,"6,7-Dihydroxytryptamine",192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c11-4-3-6-5-12-9-7(6)1-2-8(13)10(9)14/h1-2,5,12-14H,3-4,11H2",C1=CC(=C(C2=C1C(=CN2)CCN)O)O,JPQILYNPNMIPHV-UHFFFAOYSA-N,5,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
39763,Acetimidoquinone,149.15,C8H7NO2,"InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3",CC(=O)N=C1C=CC(=O)C=C1,URNSECGXFRDEDC-UHFFFAOYSA-N,11,0.1,1,NA,NA,1,NA,NA,1,NA,63,NA,NA,63,NA,NA,63,NA,3,3
39765,Vecuronium,557.8,C34H57N2O4,"InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1",CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C,BGSZAXLLHYERSY-XQIGCQGXSA-N,12,6.5,2,NA,1,2,NA,4,3,NA,101,NA,50,101,NA,201,151,NA,5,12
39800,2-Methyl-4-isothiazolin-3-one,115.16,C4H5NOS,"InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3",CN1C(=O)C=CS1,BEGLCMHJXHIJLR-UHFFFAOYSA-N,15,0,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,122,NA,NA,1,2
39836,L-Name,233.23,C7H15N5O4,"InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1",COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N,KCWZGJVSDFYRIX-YFKPBYRVSA-N,10,-1,46,7,11,36,1,96,9,NA,1879,286,449,1471,41,3922,368,NA,7,206
39912,Dexibuprofen,206.28,C13H18O2,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1",C[C@@H](C1=CC=C(C=C1)CC(C)C)C(=O)O,HEFNNWSXXWATRW-JTQLQIEISA-N,15,3.5,8,1,NA,NA,NA,6,NA,NA,543,68,NA,NA,NA,407,NA,NA,3,15
39981,Sparfosic acid,255.12,C6H10NO8P,"InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m0/s1",C([C@@H](C(=O)O)NC(=O)CP(=O)(O)O)C(=O)O,ZZKNRXZVGOYGJT-VKHMYHEASA-N,12,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
40024,Deoxynivalenol,296.31,C15H20O6,"InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO,LINOMUASTDIRTM-QGRHZQQGSA-N,14,-0.7,1,NA,NA,1,NA,1,NA,NA,53,NA,NA,53,NA,53,NA,NA,3,3
40065,Iodo-gen,432.1,C16H10Cl4N4O2,"InChI=1S/C16H10Cl4N4O2/c17-21-13(25)23(19)16(12-9-5-2-6-10-12)15(21,11-7-3-1-4-8-11)22(18)14(26)24(16)20/h1-10H",C1=CC=C(C=C1)C23C(N(C(=O)N2Cl)Cl)(N(C(=O)N3Cl)Cl)C4=CC=CC=C4,FJQZXCPWAGYPSD-UHFFFAOYSA-N,9,4.2,1,NA,NA,2,NA,1,NA,NA,65,NA,NA,130,NA,65,NA,NA,3,4
40112,Amafolone,305.5,C19H31NO2,"InChI=1S/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)N)O)C,QPRBHGIRKWZUFJ-PPMYXAGCSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
40113,Phenazepam,349.61,C15H10BrClN2O,"InChI=1S/C15H10BrClN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)",C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3Cl,CGMJQQJSWIRRRL-UHFFFAOYSA-N,11,3.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
40302,2-Amino-4-phenylthiazole,176.24,C9H8N2S,"InChI=1S/C9H8N2S/c10-9-11-8(6-12-9)7-4-2-1-3-5-7/h1-6H,(H2,10,11)",C1=CC=C(C=C1)C2=CSC(=N2)N,PYSJLPAOBIGQPK-UHFFFAOYSA-N,9,2.3,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
40326,Permethrin,391.3,C21H20Cl2O3,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3",CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,RLLPVAHGXHCWKJ-UHFFFAOYSA-N,17,6.5,2,2,NA,14,NA,16,2,NA,102,102,NA,715,NA,818,102,NA,5,36
40399,Exifone,278.21,C13H10O7,"InChI=1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H",C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O,XEDWWPGWIXPVRQ-UHFFFAOYSA-N,12,1.7,4,NA,NA,3,NA,3,NA,NA,320,NA,NA,240,NA,240,NA,NA,3,10
40462,"Methyl 1-methyl-1,2,3,6-tetrahydropyridine-4-carboxylate",155.19,C8H13NO2,"InChI=1S/C8H13NO2/c1-9-5-3-7(4-6-9)8(10)11-2/h3H,4-6H2,1-2H3",CN1CCC(=CC1)C(=O)OC,SVXZBICQLNEMLC-UHFFFAOYSA-N,2,0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
40470,Aroclor 1254,326.4,C12H5Cl5,InChI=1S/C12H5Cl5/c13-8-3-1-2-6(10(8)15)7-4-5-9(14)12(17)11(7)16/h1-5H,C1=CC(=C(C(=C1)Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl,AUGNBQPSMWGAJE-UHFFFAOYSA-N,14,6.7,3,1,NA,3,NA,17,NA,NA,173,58,NA,173,NA,981,NA,NA,4,24
40486,Ionophore A23187,523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1",C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-CVXKHCKVSA-N,10,5.9,42,2,2,10,NA,22,NA,NA,1871,89,89,446,NA,980,NA,NA,5,78
40532,1-Methyl-2-phenylpyridinium,170.23,C12H12N,"InChI=1S/C12H12N/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3/q+1",C[N+]1=CC=CC=C1C2=CC=CC=C2,ZLNAOQQGJXUMPS-UHFFFAOYSA-N,5,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
40539,Quisqualic acid,189.13,C5H7N3O5,"InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1",C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1,ASNFTDCKZKHJSW-REOHCLBHSA-N,10,-3.9,33,10,13,9,NA,40,2,NA,1876,568,739,512,NA,2274,114,NA,6,107
40585,Deltamethrin,505.2,C22H19Br2NO3,"InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1",CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,OWZREIFADZCYQD-NSHGMRRFSA-N,15,6.2,2,NA,NA,6,NA,15,NA,NA,104,NA,NA,311,NA,777,NA,NA,3,23
40589,Etoperidone,377.9,C19H28ClN5O,"InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3",CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl,IZBNNCFOBMGTQX-UHFFFAOYSA-N,12,3,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,1,2
40600,"Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato-",454.5,C16H10N2O6S4,"InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)",C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O,YSCNMFDFYJUPEF-UHFFFAOYSA-N,4,4.5,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
40632,Pirfenidone,185.22,C12H11NO,"InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3",CC1=CN(C(=O)C=C1)C2=CC=CC=C2,ISWRGOKTTBVCFA-UHFFFAOYSA-N,15,1.9,1,NA,NA,1,NA,2,NA,NA,55,NA,NA,55,NA,109,NA,NA,3,4
40634,Trolox,250.29,C14H18O4,"InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)",CC1=C(C2=C(CCC(O2)(C)C(=O)O)C(=C1O)C)C,GLEVLJDDWXEYCO-UHFFFAOYSA-N,12,2.8,131,4,1,43,NA,126,6,NA,6600,202,50,2166,NA,6348,302,NA,6,311
40692,(-)-Mefloquine,378.31,C17H16F6N2O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m1/s1",C1CCN[C@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,XEEQGYMUWCZPDN-DOMZBBRYSA-N,16,3.6,2,5,NA,2,NA,7,2,NA,101,252,NA,101,NA,353,101,NA,5,18
40772,gamma-Carboxyglutamate,191.14,C6H9NO6,"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)",C(C(C(=O)O)C(=O)O)C(C(=O)O)N,UHBYWPGGCSDKFX-UHFFFAOYSA-N,4,-3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,1,2
40839,Vindesine,753.9,C43H55N5O7,"InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1",CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O,HHJUWIANJFBDHT-KOTLKJBCSA-N,13,2.7,NA,2,NA,NA,NA,NA,NA,NA,NA,108,NA,NA,NA,NA,NA,NA,1,2
40926,2'-Deoxycoformycin,268.27,C11H16N4O4,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6?,7-,8?,9?/m1/s1",C1[C@H](C2=C(NC=N1)N(C=N2)C3CC(C(O3)CO)O)O,FPVKHBSQESCIEP-LDIRUYLGSA-N,11,-2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
41049,Meptazinol,233.35,C15H23NO,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3",CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O,JLICHNCFTLFZJN-UHFFFAOYSA-N,10,3.4,4,2,NA,NA,NA,2,NA,NA,277,139,NA,NA,NA,139,NA,NA,3,8
41198,"N,N-Diethyl-2,4-dimethylbenzamide",205.3,C13H19NO,"InChI=1S/C13H19NO/c1-5-14(6-2)13(15)12-8-7-10(3)9-11(12)4/h7-9H,5-6H2,1-4H3",CCN(CC)C(=O)C1=C(C=C(C=C1)C)C,YQCGAQBECDYQFQ-UHFFFAOYSA-N,5,2.8,5,2,NA,3,NA,2,1,NA,265,106,NA,159,NA,106,53,NA,5,13
41206,"3,3',5,5'-Tetramethylbenzidine",240.34,C16H20N2,"InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3",CC1=CC(=CC(=C1N)C)C2=CC(=C(C(=C2)C)N)C,UAIUNKRWKOVEES-UHFFFAOYSA-N,13,3.6,4,NA,NA,NA,NA,NA,NA,NA,261,NA,NA,NA,NA,NA,NA,NA,1,4
41214,Meglitinide,333.8,C17H16ClNO4,"InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)",COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)C(=O)O,SWLAMJPTOQZTAE-UHFFFAOYSA-N,10,3.4,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,1,2
41322,Benzo(a)pyrene diol epoxide,302.3,C20H14O3,"InChI=1S/C20H14O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,17-22H",C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(C5O)O)C=C2,DQEPMTIXHXSFOR-UHFFFAOYSA-N,7,2.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,116,NA,NA,1,2
41375,"(6R,7R)-3-(Carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",424.4,C16H16N4O8S,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/t10-,14-/m1/s1",CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,JFPVXVDWJQMJEE-QMTHXVAHSA-N,14,-0.2,1,1,NA,NA,NA,2,1,NA,49,49,NA,NA,NA,98,49,NA,4,5
41481,2-Amino-4-(carboxymethylsulfanyl)butanoic acid,193.22,C6H11NO4S,"InChI=1S/C6H11NO4S/c7-4(6(10)11)1-2-12-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)",C(CSCC(=O)O)C(C(=O)O)N,BWLMCOKQHQOEEE-UHFFFAOYSA-N,5,-2.3,16,2,6,9,NA,23,NA,NA,924,116,347,520,NA,1329,NA,NA,5,56
41635,Phosphopantothenic acid,299.21,C9H18NO8P,"InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/t7-/m0/s1",CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O,XHFVGHPGDLDEQO-ZETCQYMHSA-N,7,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
41684,Nitazoxanide,307.28,C12H9N3O5S,"InChI=1S/C12H9N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-6H,1H3,(H,13,14,17)",CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-],YQNQNVDNTFHQSW-UHFFFAOYSA-N,15,2,2,NA,NA,1,NA,NA,2,NA,118,NA,NA,59,NA,NA,118,NA,3,5
41693,Sufentanil,386.6,C22H30N2O2S,"InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3",CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC,GGCSSNBKKAUURC-UHFFFAOYSA-N,16,4,NA,2,NA,1,NA,NA,NA,NA,NA,101,NA,51,NA,NA,NA,NA,2,3
41718,Terbufos sulfone,320.4,C9H21O4PS3,"InChI=1S/C9H21O4PS3/c1-6-12-14(15,13-7-2)16-8-17(10,11)9(3,4)5/h6-8H2,1-5H3",CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C,DWZSTEUTHNUVQD-UHFFFAOYSA-N,12,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
41774,Precose,645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO,XUFXOAAUWZOOIT-UGEKTDRHSA-N,14,-8.5,23,8,NA,NA,NA,13,NA,1,1173,408,NA,NA,NA,663,NA,51,4,45
41781,Torsemide,348.4,C16H20N4O3S,"InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)",CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C,NGBFQHCMQULJNZ-UHFFFAOYSA-N,15,2.7,NA,1,NA,NA,NA,1,NA,NA,NA,63,NA,NA,NA,63,NA,NA,2,2
41854,2-Cyano-1-aziridinecarboxamide,111.1,C4H5N3O,"InChI=1S/C4H5N3O/c5-1-3-2-7(3)4(6)8/h3H,2H2,(H2,6,8)",C1C(N1C(=O)N)C#N,RMSRKYVNQYEPHO-UHFFFAOYSA-N,7,-1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,1,2
41867,Epirubicin,543.5,C27H29NO11,"InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1",C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O,AOJJSUZBOXZQNB-VTZDEGQISA-N,15,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,44,NA,44,NA,NA,2,2
42008,Cefmetazole,471.5,C15H17N7O5S3,"InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/t13-,15+/m1/s1",CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSCC#N)OC)SC2)C(=O)O,SNBUBQHDYVFSQF-HIFRSBDPSA-N,13,-0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
42016,Methyl(acetoxymethyl)nitrosamine,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c1-4(7)9-3-6(2)5-8/h3H2,1-2H3",CC(=O)OCN(C)N=O,WBXQXRXMGCOVHA-UHFFFAOYSA-N,10,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
42113,Desflurane,168.04,C3H2F6O,"InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H",C(C(F)(F)F)(OC(F)F)F,DPYMFVXJLLWWEU-UHFFFAOYSA-N,13,2.6,15,1,1,6,NA,11,NA,NA,798,53,53,319,NA,585,NA,NA,5,34
42128,"2,3,4,7,8-Pentachlorodibenzofuran",340.4,C12H3Cl5O,InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H,C1=C2C3=CC(=C(C(=C3OC2=CC(=C1Cl)Cl)Cl)Cl)Cl,OGBQILNBLMPPDP-UHFFFAOYSA-N,14,6.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
42470,Secoverine,345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-4-23(16-8-11-22(24)20-9-6-5-7-10-20)18(2)17-19-12-14-21(25-3)15-13-19/h12-15,18,20H,4-11,16-17H2,1-3H3",CCN(CCCC(=O)C1CCCCC1)C(C)CC2=CC=C(C=C2)OC,WAVYHSURRZBQKO-UHFFFAOYSA-N,7,5.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
42486,Thiazolidine-2-carboxylic acid,133.17,C4H7NO2S,"InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)",C1CSC(N1)C(=O)O,ULSZVNJBVJWEJE-UHFFFAOYSA-N,6,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
42574,Closantel,663.1,C22H14Cl2I2N2O2,"InChI=1S/C22H14Cl2I2N2O2/c1-11-6-15(17(10-27)12-2-4-13(23)5-3-12)18(24)9-20(11)28-22(30)16-7-14(25)8-19(26)21(16)29/h2-9,17,29H,1H3,(H,28,30)",CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl,JMPFSEBWVLAJKM-UHFFFAOYSA-N,14,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
42586,Metalaxyl,279.33,C15H21NO4,"InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3",CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC,ZQEIXNIJLIKNTD-UHFFFAOYSA-N,15,1.6,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,1,1
42725,Dinaline,227.26,C13H13N3O,"InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)",C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)N,QGMGHALXLXKCBD-UHFFFAOYSA-N,11,1.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
42810,N-Cyclohexylglycine,157.21,C8H15NO2,"InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11)",C1CCC(CC1)NCC(=O)O,OQMYZVWIXPPDDE-UHFFFAOYSA-N,5,-0.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
42890,Idarubicin,497.5,C26H27NO9,"InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O,XDXDZDZNSLXDNA-TZNDIEGXSA-N,13,1.9,1,NA,NA,NA,NA,1,NA,NA,52,NA,NA,NA,NA,52,NA,NA,2,2
42948,"2,2',4,4',5,5'-Hexabromobiphenyl",627.6,C12H4Br6,InChI=1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br,HMBBJSKXDBUNNT-UHFFFAOYSA-N,12,7.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
42953,Diglycerol,166.17,C6H14O5,"InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2",C(C(COCC(CO)O)O)O,GPLRAVKSCUXZTP-UHFFFAOYSA-N,8,-2.5,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
42963,Lidofenin,294.3,C14H18N2O5,"InChI=1S/C14H18N2O5/c1-9-4-3-5-10(2)14(9)15-11(17)6-16(7-12(18)19)8-13(20)21/h3-5H,6-8H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)",CC1=C(C(=CC=C1)C)NC(=O)CN(CC(=O)O)CC(=O)O,DJQJFMSHHYAZJD-UHFFFAOYSA-N,11,-1.6,3,3,NA,NA,NA,1,NA,NA,210,210,NA,NA,NA,70,NA,NA,3,7
42981,Laurocapram,281.5,C18H35NO,"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3",CCCCCCCCCCCCN1CCCCCC1=O,AXTGDCSMTYGJND-UHFFFAOYSA-N,13,5.9,3,NA,NA,NA,NA,1,NA,NA,207,NA,NA,NA,NA,69,NA,NA,2,4
42994,Lindleyin,478.4,C23H26O11,"InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3/t17-,19-,20+,21-,23-/m1/s1",CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O,BJYRNIFAMMOVGW-OXUVVOBNSA-N,6,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
43051,2-Propoxybenzamide,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)",CCCOC1=CC=CC=C1C(=O)N,FAVIQMSTEFBUJX-UHFFFAOYSA-N,5,1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
43216,Dihydroalprenolol,251.36,C15H25NO2,"InChI=1S/C15H25NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h5-6,8-9,12,14,16-17H,4,7,10-11H2,1-3H3",CCCC1=CC=CC=C1OCC(CNC(C)C)O,JVHCMYZFGCOCTD-UHFFFAOYSA-N,11,3.4,4,1,NA,1,NA,NA,1,NA,245,61,NA,61,NA,NA,61,NA,4,7
43232,"3-Hydroxy-2-phenylpropanoic acid [(1R,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester",332.5,C20H30NO3,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17-,18?,19?,21?/m1/s1",CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,OEXHQOGQTVQTAT-IPHBXJNRSA-N,5,2.6,3,1,NA,2,NA,1,1,NA,162,54,NA,108,NA,54,54,NA,5,8
43234,Propiconazole,342.2,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3",CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,STJLVHWMYQXCPB-UHFFFAOYSA-N,16,3.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,66,NA,66,NA,NA,2,2
43260,Desglymidodrine,197.23,C10H15NO3,"InChI=1S/C10H15NO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5,9,12H,6,11H2,1-2H3",COC1=CC(=C(C=C1)OC)C(CN)O,VFRCNXKYZVQYLX-UHFFFAOYSA-N,10,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
43264,"2-Methoxy-5-(2',3',4'-trimethoxyphenyl)tropone",302.32,C17H18O5,"InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3",COC1=C(C(=C(C=C1)C2=CC=C(C(=O)C=C2)OC)OC)OC,QIMGSZURBOTPMW-UHFFFAOYSA-N,8,2.9,NA,NA,NA,3,NA,2,2,NA,NA,NA,NA,248,NA,165,165,NA,3,7
43476,Carboxyborane,57.85,CH3BO2,"InChI=1S/CH3BO2/c2-1(3)4/h2H2,(H,3,4)",BC(=O)O,KOXIGEBRUGYXFD-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
43595,Deoxyschizandrin,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3",CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)OC)OC)OC,JEJFTTRHGBKKEI-UHFFFAOYSA-N,5,5.3,4,1,NA,1,NA,3,NA,NA,284,71,NA,71,NA,213,NA,NA,4,9
43672,Piperacillin,517.6,C23H27N5O7S,"InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1",CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,IVBHGBMCVLDMKU-GXNBUGAJSA-N,14,0.5,1,2,NA,NA,NA,NA,NA,NA,50,99,NA,NA,NA,NA,NA,NA,2,3
43815,Paroxetine,329.4,C19H20FNO3,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1",C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,AHOUBRCZNHFOSL-YOEHRIQHSA-N,15,3.5,51,47,9,47,4,27,19,5,2368,2183,418,2183,186,1254,882,232,8,209
44093,Captopril,217.29,C9H15NO3S,"InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1",C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,FAKRSMQSSFJEIM-RQJHMYQMSA-N,16,0.3,22,14,2,8,NA,13,8,NA,919,585,84,334,NA,543,334,NA,6,67
44115,Progabide,334.8,C17H16ClFN2O2,"InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)",C1=CC(=CC=C1C(=NCCCC(=O)N)C2=C(C=CC(=C2)F)O)Cl,IBALRBWGSVJPAP-UHFFFAOYSA-N,12,3,NA,NA,3,4,1,2,1,NA,NA,NA,206,275,69,137,69,NA,5,11
44187,Cefoperazone,645.7,C25H27N9O8S2,"InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1",CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O,GCFBRXLSHGKWDP-XCGNWRKASA-N,14,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
44258,Etersalate,357.4,C19H19NO6,"InChI=1S/C19H19NO6/c1-13(21)20-15-7-9-16(10-8-15)24-11-12-25-19(23)17-5-3-4-6-18(17)26-14(2)22/h3-10H,11-12H2,1-2H3,(H,20,21)",CC(=O)NC1=CC=C(C=C1)OCCOC(=O)C2=CC=CC=C2OC(=O)C,PXBFSRVXEKCBFP-UHFFFAOYSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
44259,Staurosporine,466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1",C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-FYTWVXJKSA-N,12,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
44465,Bromethalin,577.93,C14H7Br3F3N3O4,"InChI=1S/C14H7Br3F3N3O4/c1-21(13-9(16)2-6(15)3-10(13)17)12-8(14(18,19)20)4-7(22(24)25)5-11(12)23(26)27/h2-5H,1H3",CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C2=C(C=C(C=C2Br)Br)Br,USMZPYXTVKAYST-UHFFFAOYSA-N,14,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
44571,Brofaromine,310.19,C14H16BrNO2,"InChI=1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3",COC1=CC(=C2C(=C1)C=C(O2)C3CCNCC3)Br,WZXHSWVDAYOFPE-UHFFFAOYSA-N,11,3.1,4,2,NA,1,NA,NA,1,NA,283,141,NA,71,NA,NA,71,NA,4,8
44602,Arbaclofen,213.66,C10H12ClNO2,"InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1",C1=CC(=CC=C1[C@@H](CC(=O)O)CN)Cl,KPYSYYIEGFHWSV-QMMMGPOBSA-N,13,-1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,1,1
44957,3-(Dimethylamino)phenyl dimethylcarbamate,208.26,C11H16N2O2,"InChI=1S/C11H16N2O2/c1-12(2)9-6-5-7-10(8-9)15-11(14)13(3)4/h5-8H,1-4H3",CN(C)C1=CC(=CC=C1)OC(=O)N(C)C,FWNHTEHWJKUVPG-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
45414,Ethylcholine aziridinium,116.18,C6H14NO,"InChI=1S/C6H14NO/c1-2-7(3-4-7)5-6-8/h8H,2-6H2,1H3/q+1",CC[N+]1(CC1)CCO,LZDYZEGISBDSDP-UHFFFAOYSA-N,7,-0.3,17,2,NA,NA,NA,8,NA,NA,1250,147,NA,NA,NA,588,NA,NA,3,27
45749,Kassinin,1334.5,C59H95N15O18S,"InChI=1S/C59H95N15O18S/c1-30(2)24-38(53(86)66-35(49(63)82)20-23-93-7)65-44(77)28-64-58(91)47(31(3)4)72-55(88)39(25-33-14-9-8-10-15-33)69-52(85)37(18-19-43(62)76)67-54(87)40(27-46(80)81)70-56(89)41(29-75)71-51(84)36(16-11-12-21-60)68-57(90)42-17-13-22-74(42)59(92)48(32(5)6)73-50(83)34(61)26-45(78)79/h8-10,14-15,30-32,34-42,47-48,75H,11-13,16-29,60-61H2,1-7H3,(H2,62,76)(H2,63,82)(H,64,91)(H,65,77)(H,66,86)(H,67,87)(H,68,90)(H,69,85)(H,70,89)(H,71,84)(H,72,88)(H,73,83)(H,78,79)(H,80,81)",CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(CC(=O)O)N,NXTPETCPVNEEOP-UHFFFAOYSA-N,7,-7.5,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
46695,Salsoline,193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3",CC1C2=CC(=C(C=C2CCN1)O)OC,YTPRLBGPGZHUPD-UHFFFAOYSA-N,8,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
46977,[4-(Dimethylcarbamoyloxy)-2-methylphenyl]-trimethylazanium,237.32,C13H21N2O2,"InChI=1S/C13H21N2O2/c1-10-9-11(17-13(16)14(2)3)7-8-12(10)15(4,5)6/h7-9H,1-6H3/q+1",CC1=C(C=CC(=C1)OC(=O)N(C)C)[N+](C)(C)C,XSBVQSPQYCPVSD-UHFFFAOYSA-N,0,2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
47318,Oltipraz,226.3,C8H6N2S3,"InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3",CC1=C(SSC1=S)C2=NC=CN=C2,CKNAQFVBEHDJQV-UHFFFAOYSA-N,12,1.1,1,NA,NA,NA,NA,3,NA,NA,62,NA,NA,NA,NA,187,NA,NA,2,4
47319,Atracurium,929.1,C53H72N2O12,"InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2",C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C,YXSLJKQTIDHPOT-UHFFFAOYSA-N,13,7.9,1,NA,1,2,NA,1,1,NA,72,NA,54,108,NA,54,72,NA,5,6
47326,Fenpropathrin,349.4,C22H23NO3,"InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3",CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,XQUXKZZNEFRCAW-UHFFFAOYSA-N,16,5.7,NA,NA,NA,5,1,2,3,NA,NA,NA,NA,364,73,146,218,NA,4,11
47365,Carboxymethyl(trimethyl)arsanium,179.07,C5H12AsO2,"InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1",C[As+](C)(C)CC(=O)O,SPTHHTGLGVZZRH-UHFFFAOYSA-O,0,NULL,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
47457,2-Azaspiro[4.5]decan-3-one,153.22,C9H15NO,"InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)",C1CCC2(CC1)CC(=O)NC2,JAWPQJDOQPSNIQ-UHFFFAOYSA-N,7,1.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,2,2
47470,2-Amino-N-[1-[[2-[[1-[(1-hydroxy-4-methylsulfinylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide,603.7,C29H41N5O7S,"InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)",CC(C(=O)NCC(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(CCS(=O)C)CO)NC(=O)C(CC2=CC=C(C=C2)O)N,HYZHONGSQNXMPH-UHFFFAOYSA-N,6,-0.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
47528,Nicorandil,211.17,C8H9N3O4,"InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)",C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-],LBHIOVVIQHSOQN-UHFFFAOYSA-N,15,0.8,4,NA,NA,1,NA,6,1,NA,217,NA,NA,54,NA,325,54,NA,4,12
47531,N-(2-Bromothiophen-5-YL)-acetamide,873.1,C48H72O14,"InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C,RRZXIRBKKLTSOM-VRFQAOMKSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
47576,Nizoral,531.4,C26H28Cl2N4O4,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1",CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,XMAYWYJOQHXEEK-ZEQKJWHPSA-N,16,4.3,12,5,NA,12,1,6,2,NA,544,227,NA,544,45,272,91,NA,6,38
47641,Naftifine,287.4,C21H21N,"InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+",CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32,OZGNYLLQHRPOBR-DHZHZOJOSA-N,10,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
47811,Pergolide,314.5,C19H26N2S,"InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1",CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC,YEHCICAEULNIGD-MZMPZRCHSA-N,15,4.2,9,12,1,408,11,27,101,2,516,689,71,23409,631,1549,5795,115,8,571
47933,"2-(2,4-Diaminophenoxy)ethanol",168.19,C8H12N2O2,"InChI=1S/C8H12N2O2/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5,11H,3-4,9-10H2",C1=CC(=C(C=C1N)N)OCCO,WCPGNFONICRLCL-UHFFFAOYSA-N,5,-0.1,1,NA,NA,2,NA,2,NA,NA,61,NA,NA,122,NA,122,NA,NA,3,5
47936,Forskolin,410.5,C22H34O7,"InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1",CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O,OHCQJHSOBUTRHG-KGGHGJDLSA-N,13,1,81,12,10,47,1,79,4,NA,3380,501,417,1961,42,3297,167,NA,7,234
47979,Veralipride,383.5,C17H25N3O5S,"InChI=1S/C17H25N3O5S/c1-4-7-20-8-5-6-12(20)11-19-17(21)14-9-13(26(18,22)23)10-15(24-2)16(14)25-3/h4,9-10,12H,1,5-8,11H2,2-3H3,(H,19,21)(H2,18,22,23)",COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N,RYJXBGGBZJGVQF-UHFFFAOYSA-N,11,0.8,1,1,NA,4,1,NA,8,NA,74,74,NA,294,74,NA,588,NA,5,15
48542,Ethallobarbital,196.2,C9H12N2O3,"InChI=1S/C9H12N2O3/c1-3-5-9(4-2)6(12)10-8(14)11-7(9)13/h3H,1,4-5H2,2H3,(H2,10,11,12,13,14)",CCC1(C(=O)NC(=O)NC1=O)CC=C,QPADNTZLUBYNEN-UHFFFAOYSA-N,8,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,1,1
49381,Fluperlapine,309.4,C19H20FN3,"InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3",CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F,OBWGMKKHCLHVIE-UHFFFAOYSA-N,11,2.9,NA,NA,NA,1,3,1,2,NA,NA,NA,NA,77,230,77,153,NA,4,7
49561,Tetraphenylporphine sulfonate,935,C44H30N4O12S4,"InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-46H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)",C1=CC(=CC=C1C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O,YAVMDSYMZGJNES-UHFFFAOYSA-N,8,5.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
49937,Hexanesulfonic acid,166.24,C6H14O3S,"InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)",CCCCCCS(=O)(=O)O,FYAQQULBLMNGAH-UHFFFAOYSA-N,5,1.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
49939,1-Octanesulfonic acid,194.29,C8H18O3S,"InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)",CCCCCCCCS(=O)(=O)O,WLGDAKIJYPIYLR-UHFFFAOYSA-N,8,2.5,2,NA,NA,1,NA,1,1,NA,160,NA,NA,80,NA,82,82,NA,4,5
49971,"2-Amino-6-methyldipyrido[1,2-a:3',2'-d]imidazole",198.22,C11H10N4,"InChI=1S/C11H10N4/c1-7-3-2-6-15-10(7)13-8-4-5-9(12)14-11(8)15/h2-6H,1H3,(H2,12,14)",CC1=CC=CN2C1=NC3=C2N=C(C=C3)N,AYLURHVFAYRSHT-UHFFFAOYSA-N,11,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
50225,Buserelin,1239.4,C60H86N16O13,"InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,4",CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6,CUWODFFVMXJOKD-UVLQAERKSA-N,11,-0.1,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,230,NA,NA,1,4
50248,Triclabendazole,359.7,C14H9Cl3N2OS,"InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)",CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl,NQPDXQQQCQDHHW-UHFFFAOYSA-N,16,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,1,1
50287,Tiotidine,312.4,C10H16N8S2,"InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)",CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N,YDDXVAXDYKBWDX-UHFFFAOYSA-N,11,-0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
50294,Nedocromil,371.3,C19H17NO7,"InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)",CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O,RQTOOFIXOKYGAN-UHFFFAOYSA-N,14,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,1,1
50313,Fialuridine,372.09,C9H10FIN2O5,"InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1",C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)I,IPVFGAYTKQKGBM-BYPJNBLXSA-N,11,-0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,1,1
50515,Amonafide,283.32,C16H17N3O2,"InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3",CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)N,UPALIKSFLSVKIS-UHFFFAOYSA-N,13,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
50591,Indoxyl,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H",C1=CC=C2C(=C1)C(=CN2)O,PCKPVGOLPKLUHR-UHFFFAOYSA-N,8,2.2,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
50942,Doxofylline,266.25,C11H14N4O4,"InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3,HWXIGFIVGWUZAO-UHFFFAOYSA-N,14,-0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
50981,Pimonidazole,254.29,C11H18N4O3,"InChI=1S/C11H18N4O3/c16-10(8-13-5-2-1-3-6-13)9-14-7-4-12-11(14)15(17)18/h4,7,10,16H,1-3,5-6,8-9H2",C1CCN(CC1)CC(CN2C=CN=C2[N+](=O)[O-])O,WVWOOAYQYLJEFD-UHFFFAOYSA-N,9,1,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
51039,Cefaclor,367.8,C15H14ClN3O4S,"InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1",C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl,QYIYFLOTGYLRGG-GPCCPHFNSA-N,15,-1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
51045,Bucindolol,363.5,C22H25N3O2,"InChI=1S/C22H25N3O2/c1-22(2,11-17-13-24-20-9-5-4-8-19(17)20)25-14-18(26)15-27-21-10-6-3-7-16(21)12-23/h3-10,13,18,24-26H,11,14-15H2,1-2H3",CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O,FBMYKMYQHCBIGU-UHFFFAOYSA-N,11,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
51047,Lortalamine,292.76,C15H17ClN2O2,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10?,12?,15-/m0/s1",CN1CC[C@]23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl,MJRPHRMGEKCADU-QHAMSDLMSA-N,4,1.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
51200,Nafimidone,236.27,C15H12N2O,"InChI=1S/C15H12N2O/c18-15(10-17-8-7-16-11-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9,11H,10H2",C1=CC=C2C=C(C=CC2=C1)C(=O)CN3C=CN=C3,ITPVLJQRUQVNSD-UHFFFAOYSA-N,7,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
51214,(3-Methylimidazol-3-ium-1-yl)-methylsulfanylphosphinic acid,193.19,C5H10N2O2PS,"InChI=1S/C5H9N2O2PS/c1-6-3-4-7(5-6)10(8,9)11-2/h3-5H,1-2H3/p+1",C[N+]1=CN(C=C1)P(=O)(O)SC,QSLFDILMORXPKP-UHFFFAOYSA-O,0,-0.5,6,1,5,2,NA,2,NA,NA,331,55,276,110,NA,110,NA,NA,5,16
51263,Alfentanil,416.5,C21H32N6O3,"InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3",CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC,IDBPHNDTYPBSNI-UHFFFAOYSA-N,15,2.2,NA,2,NA,1,NA,NA,NA,NA,NA,107,NA,53,NA,NA,NA,NA,2,3
51634,Miglustat,219.28,C10H21NO4,"InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1",CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,UQRORFVVSGFNRO-UTINFBMNSA-N,14,-0.6,6,9,NA,6,NA,74,4,1,369,554,NA,369,NA,4557,246,62,6,100
51683,Swainsonine,173.21,C8H15NO3,"InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1",C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O,FXUAIOOAOAVCGD-WCTZXXKLSA-N,12,-1.3,NA,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,2,2
51701,Darodipine,371.4,C19H21N3O5,"InChI=1S/C19H21N3O5/c1-5-25-18(23)14-10(3)20-11(4)15(19(24)26-6-2)16(14)12-8-7-9-13-17(12)22-27-21-13/h7-9,16,20H,5-6H2,1-4H3",CCOC(=O)C1=C(NC(=C(C1C2=CC=CC3=NON=C32)C(=O)OCC)C)C,QERUYFVNIOLCHV-UHFFFAOYSA-N,7,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
51712,Pramiracetam,269.38,C14H27N3O2,"InChI=1S/C14H27N3O2/c1-11(2)17(12(3)4)9-7-15-13(18)10-16-8-5-6-14(16)19/h11-12H,5-10H2,1-4H3,(H,15,18)",CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,ZULJGOSFKWFVRX-UHFFFAOYSA-N,10,0.8,5,4,NA,NA,NA,1,NA,NA,404,323,NA,NA,NA,81,NA,NA,3,10
51800,"Ceftriaxone,(S)",554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/t9-,15-/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-RFAUZJTJSA-N,6,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
52919,Haloperidol decanoate,530.1,C31H41ClFNO3,"InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3",CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl,GUTXTARXLVFHDK-UHFFFAOYSA-N,14,7.9,NA,NA,1,1,2,1,11,NA,NA,NA,66,66,131,66,721,NA,5,16
53167,1-Methylpiperazine,100.16,C5H12N2,"InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3",CN1CCNCC1,PVOAHINGSUIXLS-UHFFFAOYSA-N,10,-0.4,2,NA,NA,NA,NA,2,NA,NA,144,NA,NA,NA,NA,144,NA,NA,2,4
53232,Lovastatin,404.5,C24H36O5,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,PCZOHLXUXFIOCF-BXMDZJJMSA-N,16,4.3,69,17,2,19,NA,38,5,2,3361,828,97,925,NA,1851,244,97,7,152
53276,Flupirtine,304.32,C15H17FN4O2,"InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)",CCOC(=O)NC1=C(N=C(C=C1)NCC2=CC=C(C=C2)F)N,JUUFBMODXQKSTD-UHFFFAOYSA-N,14,2.4,8,6,1,7,NA,17,3,NA,516,387,65,452,NA,1097,194,NA,6,42
53389,Rimcazole,321.5,C21H27N3,"InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+",C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42,GUDVQJXODNJRIJ-CALCHBBNSA-N,10,3.9,1,1,NA,NA,NA,2,NA,NA,72,72,NA,NA,NA,145,NA,NA,3,4
53462,"3-Methyl-3H-imidazo[4,5-f]quinolin-2-amine",198.22,C11H10N4,"InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)",CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,ARZWATDYIYAUTA-UHFFFAOYSA-N,12,1.5,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,124,NA,124,NA,NA,2,4
53518,Quizalofop-ethyl,372.8,C19H17ClN2O4,"InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3",CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl,OSUHJPCHFDQAIT-UHFFFAOYSA-N,14,4.3,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,1,1
53569,Milacemide,144.21,C7H16N2O,"InChI=1S/C7H16N2O/c1-2-3-4-5-9-6-7(8)10/h9H,2-6H2,1H3,(H2,8,10)",CCCCCNCC(=O)N,GJNNXIYZWIZFRH-UHFFFAOYSA-N,7,0.5,7,1,1,7,1,1,2,NA,525,75,75,525,75,75,150,NA,7,20
53600,2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone,231.21,C11H9N3O3,"InChI=1S/C11H9N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2",C1=CC(=CC=C1C(=O)CN2C=CN=C2)[N+](=O)[O-],SBPGWXSTCFNGPY-UHFFFAOYSA-N,7,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
53657,N-n-Propyl-N-formylhydrazine,102.14,C4H10N2O,"InChI=1S/C4H10N2O/c1-2-3-6(5)4-7/h4H,2-3,5H2,1H3",CCCN(C=O)N,JNTNNUXPPZAEFD-UHFFFAOYSA-N,6,-0.1,2,2,NA,NA,NA,NA,NA,NA,143,143,NA,NA,NA,NA,NA,NA,2,4
54117,"2-[[1-(2-Amino-4-thiazolyl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/t5-,7-/m0/s1",C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N,WZPBZJONDBGPKJ-FSPLSTOPSA-N,13,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
54197,"(6R,7R)-7-[[2-(2-Amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/t14-,18-/m1/s1",CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-RDTXWAMCSA-O,4,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
54313,"5-[(3As,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/t15?,17-,18?,19-,20+,21+/m0/s1",CC#CCC(C)[C@@H](C=CC1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O,HIFJCPQKFCZDDL-NYBPDPFASA-N,7,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
54359,Savoxepin,370.5,C25H26N2O,"InChI=1S/C25H26N2O/c26-16-19-9-10-25-23(15-19)21-12-14-27(17-18-5-1-2-6-18)13-11-20(21)22-7-3-4-8-24(22)28-25/h3-4,7-10,15,18H,1-2,5-6,11-14,17H2",C1CCC(C1)CN2CCC3=C(CC2)C4=C(C=CC(=C4)C#N)OC5=CC=CC=C35,MUAHMQUPOQGKOQ-UHFFFAOYSA-N,7,4.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,1,1
54445,Castanospermine,189.21,C8H15NO4,"InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1",C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O,JDVVGAQPNNXQDW-TVNFTVLESA-N,10,-2.2,19,14,NA,1,NA,7,3,NA,925,681,NA,49,NA,341,146,NA,5,44
54454,Simvastatin,418.6,C25H38O5,"InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1",CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,RYMZZMVNJRMUDD-HGQWONQESA-N,16,4.7,134,67,6,43,NA,83,9,1,5687,2843,255,1825,NA,3522,382,42,7,343
54456,"1-Methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol",179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3",CC1C2=CC(=C(C=C2CCN1)O)O,IBRKLUSXDYATLG-UHFFFAOYSA-N,9,1,NA,1,NA,22,1,6,12,NA,NA,76,NA,1665,76,454,908,NA,5,42
54459,Idazoxan,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)",C1CN=C(N1)C2COC3=CC=CC=C3O2,HPMRFMKYPGXPEP-UHFFFAOYSA-N,13,0.7,8,6,3,32,5,10,18,NA,455,341,170,1818,284,568,1023,NA,7,82
54477,Remoxipride,371.27,C16H23BrN2O3,"InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC,GUJRSXAPGDDABA-NSHDSACASA-N,13,2.1,NA,2,NA,14,NA,NA,14,NA,NA,132,NA,921,NA,NA,921,NA,3,30
54562,Quinpirole,219.33,C13H21N3,"InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m1/s1",CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3,FTSUPYGMFAPCFZ-ZWNOBZJWSA-N,12,2.3,5,1,6,180,4,27,58,1,270,67,324,9711,216,1457,3129,54,8,282
54687,Pravastatin,424.5,C23H36O7,"InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1",CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O,TUZYXOIXSAXUGO-PZAWKZKUSA-N,15,1.6,40,41,NA,7,NA,12,1,1,1927,1975,NA,337,NA,578,48,48,6,102
54746,Cabergoline,451.6,C26H37N5O2,"InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1",CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C,KORNTPPJEAJQIU-KJXAQDMKSA-N,14,3.4,1,2,1,252,9,13,45,NA,53,106,53,13404,479,691,2394,NA,7,323
54766,Bambuterol,367.4,C18H29N3O5,"InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3",CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O,ANZXOIAKUNOVQU-UHFFFAOYSA-N,12,1.2,7,1,NA,2,NA,1,NA,1,510,73,NA,146,NA,73,NA,73,5,12
54841,Atomoxetine,255.35,C17H21NO,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1",CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2,VHGCDTVCOLNTBX-QGZVFWFLSA-N,15,3.7,8,9,2,33,NA,13,3,3,426,480,107,1758,NA,693,160,160,7,71
54892,Quinapril,438.5,C25H30N2O5,"InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1",CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O,JSDRRTOADPPCHY-HSQYWUDLSA-N,13,1.2,2,2,1,1,NA,1,NA,NA,118,118,59,59,NA,59,NA,NA,5,7
54897,Alpidem,404.3,C21H23Cl2N3O,"InChI=1S/C21H23Cl2N3O/c1-3-11-25(12-4-2)20(27)13-18-21(15-5-7-16(22)8-6-15)24-19-10-9-17(23)14-26(18)19/h5-10,14H,3-4,11-13H2,1-2H3",CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl,JRTIDHTUMYMPRU-UHFFFAOYSA-N,13,4.8,1,NA,1,1,NA,1,NA,NA,74,NA,74,74,NA,74,NA,NA,4,4
54901,"Cyclopropanecarboxylic acid, 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propenyl]-2,2-dimethyl-, (2-methyl[1,1'-biphenyl]-3-yl)methyl ester, (1R,3R)-rel-",422.9,C23H22ClF3O2,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3",CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)C=C(C(F)(F)F)Cl,OMFRMAHOUUJSGP-UHFFFAOYSA-N,11,6,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,249,NA,NA,1,4
55245,Mifepristone,429.6,C29H35NO2,"InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1",CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O,VKHAHZOOUSRJNA-GCNJZUOMSA-N,15,3.8,33,3,2,11,NA,30,NA,NA,1540,140,93,513,NA,1400,NA,NA,5,79
55283,Itraconazole,705.6,C35H38Cl2N8O4,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1",CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,VHVPQPYKVGDNFY-ZPGVKDDISA-N,17,5.7,1,NA,NA,1,NA,1,NA,NA,43,NA,NA,43,NA,43,NA,NA,3,3
55285,Dotarizine,442.6,C29H34N2O2,"InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2",C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5,LRMJAFKKJLRDLE-UHFFFAOYSA-N,9,4.9,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
55310,"[(1S,2R,3S,4S,5R,6S)-2,3,5-Trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate",420.1,C6H15O15P3,"InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m0/s1",[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O,MMWCIQZXVOZEGG-HOZKJCLWSA-N,4,-7,55,7,5,21,NA,53,1,1,2839,361,258,1084,NA,2736,52,52,7,143
55362,Gusperimus,387.5,C17H37N7O3,"InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)",C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O,IDINUJSAMVOPCM-UHFFFAOYSA-N,13,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
55445,3-(1-Propyl-3-piperidinyl)phenol,219.32,C14H21NO,"InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3",CCCN1CCCC(C1)C2=CC(=CC=C2)O,HTSNFXAICLXZMA-UHFFFAOYSA-N,10,3,2,NA,3,2,NA,4,2,NA,137,NA,206,137,NA,274,137,NA,5,13
55582,Substance K,1133.3,C50H80N14O14S,"InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)",CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CN=CN2)N,HEAUFJZALFKPBA-UHFFFAOYSA-N,6,-4.8,3,NA,1,4,NA,7,NA,NA,168,NA,56,224,NA,393,NA,NA,4,15
55652,Spiradoline,425.4,C22H30Cl2N2O2,"InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1",CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl,NYKCGQQJNVPOLU-ONTIZHBOSA-N,11,4.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,2,2
55891,"(2S,4S)-4-Cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid",563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1",CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-FKDWWROVSA-N,12,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
56052,Ractopamine,301.4,C18H23NO3,"InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3",CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O,YJQZYXCXBBCEAQ-UHFFFAOYSA-N,14,2.7,1,NA,NA,1,NA,2,NA,NA,70,NA,NA,70,NA,140,NA,NA,3,4
56068,Methylprednisolone 21-suleptanic acid ester,651.8,C33H49NO10S,"InChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O)O,PSCNNGGPKIBAHB-WFVOKNHCSA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
56330,Cilazapril,417.5,C22H31N3O5,"InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1",CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O,HHHKFGXWKKUNCY-FHWLQOOXSA-N,14,0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,1,1
56339,Fosphenytoin,362.27,C16H15N2O6P,"InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)",C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3,XWLUWCNOOVRFPX-UHFFFAOYSA-N,14,0.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,1,1
56494,Fluorodopa (18F),214.18,C9H10FNO4,"InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1/i10-1",C1=C(C(=CC(=C1O)O)[18F])C[C@@H](C(=O)O)N,PAXWQORCRCBOCU-RPDRGXCHSA-N,8,-2,4,16,6,160,6,21,63,6,242,969,363,9692,363,1272,3816,363,8,282
56959,Ranolazine,427.5,C24H33N3O4,"InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)",CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O,XKLMZUWKNUAPSZ-UHFFFAOYSA-N,15,2.7,1,1,NA,NA,NA,3,NA,NA,57,57,NA,NA,NA,170,NA,NA,3,5
56971,Ipsapirone,401.5,C19H23N5O3S,"InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2",C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4,TZJUVVIWVWFLCD-UHFFFAOYSA-N,12,1.5,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
56998,"Caffeine, 8-((3-methoxypropyl)amino)-",281.31,C12H19N5O3,"InChI=1S/C12H19N5O3/c1-15-8-9(14-11(15)13-6-5-7-20-4)16(2)12(19)17(3)10(8)18/h5-7H2,1-4H3,(H,13,14)",CN1C2=C(N=C1NCCCOC)N(C(=O)N(C2=O)C)C,ZZQHGKMTMAORFI-UHFFFAOYSA-N,5,0.1,4,NA,NA,NA,NA,3,NA,NA,229,NA,NA,NA,NA,172,NA,NA,2,7
57054,Fura-2,641.5,C29H27N3O14,"InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)",CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O,YFHXZQPUBCBNIP-UHFFFAOYSA-N,5,2.9,36,6,1,14,NA,55,4,NA,1712,285,48,666,NA,2615,190,NA,6,116
57242,Quinelorane,246.35,C14H22N4,"InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1",CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N,TUFADSGTJUOBEH-ZWNOBZJWSA-N,11,1.9,NA,NA,NA,6,NA,2,2,NA,NA,NA,NA,442,NA,186,147,NA,3,10
57267,Eticlopride,340.8,C17H25ClN2O3,"InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1",CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl,AADCDMQTJNYOSS-LBPRGKRZSA-N,11,3.1,2,NA,2,23,NA,6,6,NA,131,NA,131,1502,NA,392,392,NA,5,39
57363,Finasteride,372.5,C23H36N2O2,"InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C,DBEPLOCGEIEOCV-WSBQPABSSA-N,16,3,2,3,NA,6,NA,5,1,NA,101,151,NA,302,NA,251,50,NA,5,17
57364,Carmoxirole,374.5,C24H26N2O2,"InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)",C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O,AFSOIHMEOKEZJF-UHFFFAOYSA-N,8,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
57449,D-Lysine,146.19,C6H14N2O2,"InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1",C(CCN)C[C@H](C(=O)O)N,KDXKERNSBIXSRK-RXMQYKEDSA-N,9,-3,4,NA,NA,4,NA,8,NA,NA,249,NA,NA,249,NA,498,NA,NA,3,16
57469,Imiquimod,240.3,C14H16N4,"InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)",CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N,DOUYETYNHWVLEO-UHFFFAOYSA-N,14,2.6,2,NA,NA,NA,NA,5,NA,NA,95,NA,NA,NA,NA,238,NA,NA,2,7
57533,Naxagolide,247.33,C15H21NO2,"InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14-,15-/m1/s1",CCCN1CCO[C@H]2[C@H]1CCC3=C2C=C(C=C3)O,JCSREICEMHWFAY-HUUCEWRRSA-N,12,2.4,NA,2,NA,41,1,NA,26,NA,NA,137,NA,2802,89,NA,1777,NA,4,70
57537,"1-Naphthalenol, 5,6,7,8-tetrahydro-6-[propyl[2-(2-thienyl)ethyl]amino]-",315.5,C19H25NOS,"InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3",CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O,KFQYTPMOWPVWEJ-UHFFFAOYSA-N,10,4.9,NA,NA,NA,7,1,NA,4,NA,NA,NA,NA,558,80,NA,319,NA,3,12
58144,Indolophenanthridine,274.4,C19H18N2,"InChI=1S/C19H18N2/c1-21-11-12-5-2-3-6-14(12)19-15-7-4-8-16-18(15)13(10-20-16)9-17(19)21/h2-8,10,17,19-20H,9,11H2,1H3/t17-,19-/m1/s1",CN1CC2=CC=CC=C2[C@H]3[C@H]1CC4=CNC5=CC=CC3=C45,WRNKIDLXXXIELU-IEBWSBKVSA-N,9,3.5,NA,NA,NA,11,1,NA,13,NA,NA,NA,NA,839,76,NA,992,NA,3,25
58145,Sdz hdc 912,359.9,C20H26ClN3O,"InChI=1S/C20H26ClN3O/c1-20(2,3)19(25)22-11-8-13-12-6-5-7-15-17(12)14(18(21)23-15)9-16(13)24(4)10-11/h5-7,11,13,16,23H,8-10H2,1-4H3,(H,22,25)/t11-,13+,16+/m0/s1",CC(C)(C)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)Cl)N(C1)C,QXOFQMUQMXGKGQ-NORZTCDRSA-N,5,4.1,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,82,NA,NA,164,NA,2,3
58258,Rufloxacin,363.4,C17H18FN3O3S,"InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)",CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F,NJCJBUHJQLFDSW-UHFFFAOYSA-N,12,-0.3,NA,3,NA,NA,NA,NA,NA,NA,NA,228,NA,NA,NA,NA,NA,NA,1,3
59227,Rotigotine,315.5,C19H25NOS,"InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1",CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O,KFQYTPMOWPVWEJ-INIZCTEOSA-N,16,4.9,5,12,NA,308,4,18,37,5,306,734,NA,18832,245,1101,2262,306,7,389
59693,Fadrozole,223.27,C14H13N3,"InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2",C1CC(N2C=NC=C2C1)C3=CC=C(C=C3)C#N,CLPFFLWZZBQMAO-UHFFFAOYSA-N,13,2.1,NA,NA,1,NA,NA,4,NA,NA,NA,NA,72,NA,NA,260,NA,NA,2,5
59708,Etiracetam,170.21,C8H14N2O2,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)",CCC(C(=O)N)N1CCCC1=O,HPHUVLMMVZITSG-UHFFFAOYSA-N,13,-0.3,NA,1,NA,NA,NA,1,NA,NA,NA,86,NA,NA,NA,86,NA,NA,2,2
59739,"1-Piperazineacetamide, N-(2,3-dihydro-7-hydroxy-2,2,4,6-tetramethyl-1H-inden-1-yl)-4-(3-methoxyphenyl)-",437.6,C26H35N3O3,"InChI=1S/C26H35N3O3/c1-17-13-18(2)24(31)23-21(17)15-26(3,4)25(23)27-22(30)16-28-9-11-29(12-10-28)19-7-6-8-20(14-19)32-5/h6-8,13-14,25,31H,9-12,15-16H2,1-5H3,(H,27,30)",CC1=CC(=C(C2=C1CC(C2NC(=O)CN3CCN(CC3)C4=CC(=CC=C4)OC)(C)C)O)C,LYAUICDWKQJAGX-UHFFFAOYSA-N,7,4.3,NA,1,2,1,NA,1,1,NA,NA,84,167,84,NA,84,84,NA,5,6
59757,Tepoxalin,385.8,C20H20ClN3O3,"InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3",CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O,XYKWNRUXCOIMFZ-UHFFFAOYSA-N,12,3.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
59819,"(13As)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol",342.4,C20H24NO4,"InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21?/m0/s1",C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC,RBBVPNQTBKHOEQ-BJQOMGFOSA-O,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
59823,Sabeluzole,415.5,C22H26FN3O2S,"InChI=1S/C22H26FN3O2S/c1-25(22-24-20-4-2-3-5-21(20)29-22)17-10-12-26(13-11-17)14-18(27)15-28-19-8-6-16(23)7-9-19/h2-9,17-18,27H,10-15H2,1H3",CN(C1CCN(CC1)CC(COC2=CC=C(C=C2)F)O)C3=NC4=CC=CC=C4S3,IGMKTIJBFUMVIN-UHFFFAOYSA-N,6,4.6,9,3,1,NA,NA,NA,NA,NA,692,231,77,NA,NA,NA,NA,NA,3,13
59868,Dexpramipexole,211.33,C10H17N3S,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1",CCCN[C@@H]1CCC2=C(C1)SC(=N2)N,FASDKYOPVNHBLU-SSDOTTSWSA-N,7,1.9,NA,NA,NA,4,NA,10,NA,NA,NA,NA,NA,306,NA,766,NA,NA,2,14
60149,Sertindole,440.9,C24H26ClFN4O,"InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)",C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O,GZKLJWGUPQBVJQ-UHFFFAOYSA-N,15,4.1,4,5,NA,2,1,NA,13,NA,250,312,NA,125,62,NA,811,NA,5,25
60164,Adapalene,412.5,C28H28O3,"InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)",COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5,LZCDAPDGXCYOEH-UHFFFAOYSA-N,14,7.7,2,NA,NA,1,NA,2,NA,NA,123,NA,NA,61,NA,123,NA,NA,3,5
60182,Loxiglumide,461.4,C21H30Cl2N2O5,"InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)",CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl,QNQZBKQEIFTHFZ-UHFFFAOYSA-N,11,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
60198,Exemestane,296.4,C20H24O2,"InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C,BFYIZQONLCFLEV-DAELLWKTSA-N,15,3.1,1,1,NA,2,NA,2,NA,NA,54,54,NA,108,NA,108,NA,NA,4,6
60472,Ceranapril,440.5,C21H33N2O6P,"InChI=1S/C21H33N2O6P/c22-14-6-4-13-19(20(24)23-15-8-12-18(23)21(25)26)29-30(27,28)16-7-5-11-17-9-2-1-3-10-17/h1-3,9-10,18-19H,4-8,11-16,22H2,(H,25,26)(H,27,28)",C1CC(N(C1)C(=O)C(CCCCN)OP(=O)(CCCCC2=CC=CC=C2)O)C(=O)O,IFYLTXNCFVRALQ-UHFFFAOYSA-N,5,-0.7,2,1,NA,NA,NA,NA,NA,NA,177,89,NA,NA,NA,NA,NA,NA,2,3
60490,Zileuton,236.29,C11H12N2O2S,"InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)",CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O,MWLSOWXNZPKENC-UHFFFAOYSA-N,15,1.6,8,NA,NA,1,NA,4,NA,NA,481,NA,NA,60,NA,240,NA,NA,3,13
60500,4-(Azepan-1-yl)butan-2-one,169.26,C10H19NO,"InChI=1S/C10H19NO/c1-10(12)6-9-11-7-4-2-3-5-8-11/h2-9H2,1H3",CC(=O)CCN1CCCCCC1,HFIIJQUYRMBXPX-UHFFFAOYSA-N,1,1.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
60511,Remacemide,268.35,C17H20N2O,"InChI=1S/C17H20N2O/c1-17(19-16(20)13-18,15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11H,12-13,18H2,1H3,(H,19,20)",CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN,YSGASDXSLKIKOD-UHFFFAOYSA-N,9,2.3,2,1,11,8,1,10,2,NA,143,71,785,571,76,713,152,NA,7,35
60601,Suronacrine,304.4,C20H20N2O,"InChI=1S/C20H20N2O/c23-18-12-6-11-17-19(18)20(15-9-4-5-10-16(15)22-17)21-13-14-7-2-1-3-8-14/h1-5,7-10,18,23H,6,11-13H2,(H,21,22)",C1CC(C2=C(C3=CC=CC=C3N=C2C1)NCC4=CC=CC=C4)O,HERUZAOANPGYSY-UHFFFAOYSA-N,8,3.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
60606,Clopidogrel,321.8,C16H16ClNO2S,"InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1",COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3,GKTWGGQPFAXNFI-HNNXBMFYSA-N,16,3.8,12,22,NA,6,NA,5,2,1,481,882,NA,241,NA,200,80,40,6,48
60608,Picamilon,208.21,C10H12N2O3,"InChI=1S/C10H12N2O3/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14)",C1=CC(=CN=C1)C(=O)NCCCC(=O)O,NAJVRARAUNYNDX-UHFFFAOYSA-N,6,-0.4,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,78,NA,NA,156,NA,2,3
60613,Cidofovir,279.19,C8H14N3O6P,"InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1",C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O,VWFCHDSQECPREK-LURJTMIESA-N,16,-3.6,NA,4,NA,NA,NA,1,NA,NA,NA,209,NA,NA,NA,52,NA,NA,2,5
60648,Tiagabine,375.6,C20H25NO2S2,"InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1",CC1=C(SC=C1)C(=CCCN2CCC[C@H](C2)C(=O)O)C3=C(C=CS3)C,PBJUNZJWGZTSKL-MRXNPFEDSA-N,15,2.7,3,1,3,3,NA,18,3,NA,172,57,172,172,NA,1033,172,NA,6,31
60652,Liarozole,308.8,C17H13ClN4,"InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-22)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)",C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4,UGFHIPBXIWJXNA-UHFFFAOYSA-N,11,3.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,1,2
60654,"(3R)-10-Oxo-8-azatricyclo[5.3.1.03,8]undec-5-yl 1H-indole-3-carboxylate",324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13?,14?/m1/s1",C1[C@@H]2CC(CC3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54,UKTAZPQNNNJVKR-DBBXXEFVSA-N,11,3.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
60663,Mibefradil,495.6,C29H38FN3O3,"InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1",CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F,HBNPJJILLOYFJU-VMPREFPWSA-N,14,5.8,2,NA,NA,4,NA,NA,NA,NA,123,NA,NA,245,NA,NA,NA,NA,2,6
60683,Fodipir,638.5,C22H32N4O14P2,"InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)",CC1=NC=C(C(=C1O)CN(CCN(CC2=C(C(=NC=C2COP(=O)(O)O)C)O)CC(=O)O)CC(=O)O)COP(=O)(O)O,SQKUFYLUXROIFM-UHFFFAOYSA-N,7,-8.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,71,NA,71,74,NA,3,3
60691,Besipirdine,251.33,C16H17N3,"InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3",CCCN(C1=CC=NC=C1)N2C=CC3=CC=CC=C32,OTPPJICEBWOCKD-UHFFFAOYSA-N,9,3.9,6,2,NA,NA,NA,NA,NA,NA,516,179,NA,NA,NA,NA,NA,NA,2,8
60700,Topotecan,421.4,C23H23N3O5,"InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1",CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O,UCFGDBYHRUNTLO-QHCPKHFHSA-N,15,0.5,NA,NA,1,NA,NA,8,NA,NA,NA,NA,49,NA,NA,394,NA,NA,2,9
60703,Eliprodil,347.9,C20H23ClFNO,"InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2",C1CN(CCC1CC2=CC=C(C=C2)F)CC(C3=CC=C(C=C3)Cl)O,GGUSQTSTQSHJAH-UHFFFAOYSA-N,12,4.5,2,NA,1,3,1,2,1,NA,149,NA,74,223,74,149,74,NA,6,10
60705,2-[4-[2-[Diethyl(pentyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-pentylazanium,426.8,C26H58N4,"InChI=1S/C26H58N4/c1-7-13-15-23-29(9-3,10-4)25-21-27-17-19-28(20-18-27)22-26-30(11-5,12-6)24-16-14-8-2/h7-26H2,1-6H3/q+2",CCCCC[N+](CC)(CC)CCN1CCN(CC1)CC[N+](CC)(CC)CCCCC,QUOQXYVNQIBKRU-UHFFFAOYSA-N,0,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
60712,Tenidap,320.8,C14H9ClN2O3S,"InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,19H,(H2,16,20)",C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O,IZSFDUMVCVVWKW-UHFFFAOYSA-N,10,3.8,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,NA,NA,NA,NA,NA,1,3
60713,Delequamine,350.5,C18H26N2O3S,"InChI=1S/C18H26N2O3S/c1-23-15-5-6-16-13(10-15)7-9-19-12-14-4-3-8-20(24(2,21)22)17(14)11-18(16)19/h5-6,10,14,17-18H,3-4,7-9,11-12H2,1-2H3/t14-,17+,18+/m1/s1",COC1=CC2=C(C=C1)[C@@H]3C[C@H]4[C@H](CCCN4S(=O)(=O)C)CN3CC2,JKDBLHWERQWYKF-JLSDUUJJSA-N,8,2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,2,2
60715,Calteridol,404.5,C17H32N4O7,"InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)",CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O,IQUHNCOJRJBMSU-UHFFFAOYSA-N,5,-8.2,NA,NA,NA,5,NA,1,NA,NA,NA,NA,NA,327,NA,65,NA,NA,2,6
60726,Bromfenac,334.16,C15H12BrNO3,"InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)",C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O,ZBPLOVFIXSTCRZ-UHFFFAOYSA-N,13,3.3,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
60750,Gemcitabine,263.2,C9H11F2N3O4,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F,SDUQYLNIPVEERB-QPPQHZFASA-N,16,-1.5,1,1,NA,1,1,1,1,NA,60,38,NA,38,38,38,38,NA,6,6
60755,Caldiamide,419.43,C16H29N5O8,"InChI=1S/C16H29N5O8/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29)",CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)O)CC(=O)O)CC(=O)O,RZESKRXOCXWCFX-UHFFFAOYSA-N,6,-9,1,NA,NA,NA,NA,1,NA,NA,60,NA,NA,NA,NA,60,NA,NA,2,2
60759,"5,6,6a,7,8,12b-Hexahydrobenzo[a]phenanthridine-10,11-diol",267.32,C17H17NO2,"InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2",C1CC2=CC(=C(C=C2C3C1NCC4=CC=CC=C34)O)O,BGOQGUHWXBGXJW-UHFFFAOYSA-N,8,2.5,NA,2,NA,14,NA,1,8,NA,NA,147,NA,1032,NA,74,590,NA,4,25
60763,"7-Benzofurancarboxamide, 5-chloro-2,3-dihydro-2,2-dimethyl-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-, endo-",348.9,C19H25ClN2O2,"InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)",CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3CC4CCC(C3)N4C)C,SPKBYQZELVEOLL-UHFFFAOYSA-N,5,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
60768,Enadoline,396.5,C24H32N2O3,"InChI=1S/C24H32N2O3/c1-25(23(27)16-18-6-4-7-22-19(18)9-15-28-22)20-8-11-24(10-5-14-29-24)17-21(20)26-12-2-3-13-26/h4,6-7,9,15,20-21H,2-3,5,8,10-14,16-17H2,1H3/t20-,21-,24-/m0/s1",CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4,JMBYBVLCYODBJQ-HFMPRLQTSA-N,15,3.4,1,NA,NA,4,2,1,4,NA,74,NA,NA,296,148,74,296,NA,5,12
60769,Binospirone,358.4,C20H26N2O4,"InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2",C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3,BVMYCHKQPGEOSI-UHFFFAOYSA-N,7,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
60780,Alocrest,778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28?,37-,38+,39+,42+,43+,44-,45-/m0/s1",CCC1=CC2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-BXZSYHTRSA-N,14,3.6,1,1,NA,NA,NA,1,NA,NA,48,48,NA,NA,NA,48,NA,NA,3,3
60795,Aripiprazole,448.4,C23H27Cl2N3O2,"InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)",C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,CEUORZQYGODEFX-UHFFFAOYSA-N,16,4.6,46,72,11,59,14,12,62,9,2176,3406,520,2791,662,568,2933,426,8,285
60796,Vorozole,324.77,C16H13ClN6,"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3",CN1C2=C(C=CC(=C2)C(C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1,XLMPPFTZALNBFS-UHFFFAOYSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
60803,Sipatrigine,372.7,C15H16Cl3N5,"InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5H2,1H3,(H2,19,20,21)",CN1CCN(CC1)C2=NC=C(C(=N2)N)C3=C(C(=CC(=C3)Cl)Cl)Cl,PDOCBJADCWMDGL-UHFFFAOYSA-N,9,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
60809,Xanomeline,281.42,C14H23N3OS,"InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3",CCCCCCOC1=NSN=C1C2=CCCN(C2)C,JOLJIIDDOBNFHW-UHFFFAOYSA-N,12,3.3,55,3,NA,NA,NA,6,NA,3,3900,213,NA,NA,NA,425,NA,213,4,67
60811,Zifrosilone,246.3,C11H13F3OSi,"InChI=1S/C11H13F3OSi/c1-16(2,3)9-6-4-5-8(7-9)10(15)11(12,13)14/h4-7H,1-3H3",C[Si](C)(C)C1=CC=CC(=C1)C(=O)C(F)(F)F,GAPOASFZXBWUGS-UHFFFAOYSA-N,8,NULL,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
60815,Remifentanil,376.4,C20H28N2O5,"InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3",CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,ZTVQQQVZCWLTDF-UHFFFAOYSA-N,15,1.9,7,10,1,14,NA,6,3,2,328,468,47,656,NA,281,141,94,7,43
60820,Mazapertine,421.6,C26H35N3O2,"InChI=1S/C26H35N3O2/c1-21(2)31-25-12-5-4-11-24(25)28-17-15-27(16-18-28)20-22-9-8-10-23(19-22)26(30)29-13-6-3-7-14-29/h4-5,8-12,19,21H,3,6-7,13-18,20H2,1-2H3",CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC(=CC=C3)C(=O)N4CCCCC4,ZKZFPRUSWCYSGT-UHFFFAOYSA-N,9,4.4,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,100,NA,100,100,NA,3,3
60823,Atorvastatin,558.6,C33H35FN2O5,"InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1",CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,XUKUURHRXDUEBC-KAYWLYCHSA-N,16,5,97,46,1,16,NA,45,NA,NA,4146,1966,43,684,NA,1924,NA,NA,5,205
60824,Befloxatone,349.3,C15H18F3NO5,"InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1",COC[C@H]1CN(C(=O)O1)C2=CC=C(C=C2)OCC[C@H](C(F)(F)F)O,IALVDLPLCLFBCF-CHWSQXEVSA-N,9,2.2,1,NA,NA,3,NA,2,NA,NA,81,NA,NA,242,NA,161,NA,NA,3,6
60825,Lamivudine,229.26,C8H11N3O3S,"InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1",C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N,JTEGQNOMFQHVDC-NKWVEPMBSA-N,16,-0.9,1,6,NA,NA,NA,10,1,NA,43,257,NA,NA,NA,428,43,NA,4,18
60835,Duloxetine,297.4,C18H19NOS,"InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1",CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,ZEUITGRIYCTCEM-KRWDZBQOSA-N,15,4.3,12,12,NA,24,NA,16,6,2,605,605,NA,1210,NA,807,303,101,6,72
60838,Irinotecan,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1",CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7,UWKQSNNFCGGAFS-XIFFEERXSA-N,15,3,3,NA,NA,NA,NA,2,1,NA,123,NA,NA,NA,NA,82,41,NA,3,6
60840,Aptiganel,303.4,C20H21N3,"InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)",CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N,BFNCJMURTMZBTE-UHFFFAOYSA-N,10,4.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
60846,Valsartan,435.5,C24H29N5O3,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O,ACWBQPMHZXGDFX-QFIPXVFZSA-N,16,4.4,15,9,NA,2,NA,5,1,NA,720,432,NA,96,NA,240,48,NA,5,32
60848,Atevirdine,379.5,C21H25N5O2,"InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(12-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1-2H3",CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)OC,UCPOMLWZWRTIAA-UHFFFAOYSA-N,9,3,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
60852,Ibandronic Acid,319.23,C9H23NO7P2,"InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)",CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,MPBVHIBUJCELCL-UHFFFAOYSA-N,14,-4.1,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,NA,NA,NA,1,1
60854,Ziprasidone,412.9,C21H21ClN4OS,"InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)",C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54,MVWVFYHBGMAFLY-UHFFFAOYSA-N,16,4,19,44,2,40,6,5,34,3,999,2314,105,2103,316,263,1788,158,8,153
60855,Zanamivir,332.31,C12H20N4O7,"InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1",CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N,ARAIBEBZBOPLMB-UFGQHTETSA-N,15,-3.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,110,NA,NA,NA,NA,1,2
60857,Zolmitriptan,287.36,C16H21N3O2,"InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1",CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3,ULSDMUVEXKOYBU-ZDUSSCGKSA-N,15,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
60860,Iobenguane,275.09,C8H10IN3,"InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)",C1=CC(=CC(=C1)I)CN=C(N)N,PDWUPXJEEYOOTR-UHFFFAOYSA-N,11,1,72,88,1,325,16,79,170,159,3394,4148,47,15319,754,3724,8013,7494,8,910
60862,"N-Methoxy-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanimine",154.21,C8H14N2O,"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3",CN1CCC=C(C1)C=NOC,YMMXHEYLRHNXAB-UHFFFAOYSA-N,5,0.7,7,1,NA,NA,NA,1,NA,NA,602,86,NA,NA,NA,86,NA,NA,3,9
60868,Vedaclidine,283.5,C13H21N3S2,"InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3",CCCCSC1=NSN=C1C2CN3CCC2CC3,WZZPXVURFDJHGI-UHFFFAOYSA-N,8,3.1,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
60877,Emtricitabine,247.25,C8H10FN3O3S,"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1",C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)F,XQSPYNMVSIKCOC-NTSWFWBYSA-N,14,-0.6,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,52,52,NA,2,2
60923,Quiflapon,587.2,C34H35ClN2O3S,"InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)",CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)O,NZOONKHCNQFYCI-UHFFFAOYSA-N,11,8.2,3,NA,NA,NA,NA,NA,NA,NA,241,NA,NA,NA,NA,NA,NA,NA,1,3
60927,Kynostatin 272,667.8,C33H41N5O6S2,"InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1",CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O,NJBBLOIWMSYVCQ-VZTVMPNDSA-N,10,3.2,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
60931,Mirisetron,393.5,C24H31N3O2,"InChI=1S/C24H31N3O2/c1-26-18-11-12-19(26)14-16(13-18)25-24(29)21-15-27(17-7-3-2-4-8-17)22-10-6-5-9-20(22)23(21)28/h5-6,9-10,15-19H,2-4,7-8,11-14H2,1H3,(H,25,29)/t16?,18-,19+",CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)C3=CN(C4=CC=CC=C4C3=O)C5CCCCC5,RFXHBILZLMJCSN-JLYLLQBASA-N,4,4.2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
60937,Tiludronic Acid,318.61,C7H9ClO6P2S,"InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)",C1=CC(=CC=C1SC(P(=O)(O)O)P(=O)(O)O)Cl,DKJJVAGXPKPDRL-UHFFFAOYSA-N,12,-0.3,1,1,NA,NA,NA,1,NA,NA,69,69,NA,NA,NA,69,NA,NA,3,3
60943,Relcovaptan,620.5,C28H27Cl2N3O7S,"InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m0/s1",COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC,CEBYCSRFKCEUSW-NAYZPBBASA-N,10,3.8,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
60947,Tirofiban,440.6,C22H36N2O5S,"InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1",CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O,COKMIXFXJJXBQG-NRFANRHFSA-N,15,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,1,1
60953,Capecitabine,359.35,C15H22FN3O6,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1",CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O,GAGWJHPBXLXJQN-UORFTKCHSA-N,15,0.6,2,2,NA,3,NA,3,1,NA,87,87,NA,131,NA,131,44,NA,5,11
60961,Adenosine,267.24,C10H13N5O4,"InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,OIRDTQYFTABQOQ-KQYNXXCUSA-N,16,-1.1,220,54,99,581,18,488,114,1,7709,1892,3469,20358,631,17099,3994,35,8,1575
60970,Santalol,220.35,C15H24O,"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3",CC(=CCCC1(C2CCC(C2)C1=C)C)CO,OJYKYCDSGQGTRJ-UHFFFAOYSA-N,8,4,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,NA,NA,NA,2,2
61012,2-(Diethylamino)ethyl methacrylate,185.26,C10H19NO2,"InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3",CCN(CC)CCOC(=O)C(=C)C,SJIXRGNQPBQWMK-UHFFFAOYSA-N,12,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
61041,Safranal,150.22,C10H14O,"InChI=1S/C10H14O/c1-8-5-4-6-10(2,3)9(8)7-11/h4-5,7H,6H2,1-3H3",CC1=C(C(CC=C1)(C)C)C=O,SGAWOGXMMPSZPB-UHFFFAOYSA-N,12,2.1,10,NA,1,5,NA,15,NA,1,677,NA,68,338,NA,1015,NA,68,5,32
61055,N-(3-Aminopropyl)morpholine,144.21,C7H16N2O,InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2,C1COCCN1CCCN,UIKUBYKUYUSRSM-UHFFFAOYSA-N,11,-0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
61060,d-Borneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m0/s1",C[C@@]12CC[C@H](C1(C)C)C[C@H]2O,DTGKSKDOIYIVQL-XKSSXDPKSA-N,12,2.7,2,NA,NA,1,NA,1,NA,NA,156,NA,NA,78,NA,78,NA,NA,3,4
61103,Dtxsid10947432,364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10-,11-/m0/s1",C1[C@@H]2C=C[C@@H]1[C@H]3[C@@H]2[C@@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-VFBQXPTHSA-N,11,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
61130,Myrtenal,150.22,C10H14O,"InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3",CC1(C2CC=C(C1C2)C=O)C,KMRMUZKLFIEVAO-UHFFFAOYSA-N,10,2.1,1,2,NA,1,NA,1,1,NA,79,158,NA,79,NA,79,79,NA,5,6
61144,"2,2,2-Trichloroacetamide",162.4,C2H2Cl3NO,"InChI=1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)",C(=O)(C(Cl)(Cl)Cl)N,UPQQXPKAYZYUKO-UHFFFAOYSA-N,10,1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
61147,Bromoacetyl bromide,201.84,C2H2Br2O,InChI=1S/C2H2Br2O/c3-1-2(4)5/h1H2,C(C(=O)Br)Br,LSTRKXWIZZZYAS-UHFFFAOYSA-N,9,1.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
61156,Glyceryl tribenzoate,404.4,C24H20O6,"InChI=1S/C24H20O6/c25-22(18-10-4-1-5-11-18)28-16-21(30-24(27)20-14-8-3-9-15-20)17-29-23(26)19-12-6-2-7-13-19/h1-15,21H,16-17H2",C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3,HIZCTWCPHWUPFU-UHFFFAOYSA-N,9,4.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,2,2
61209,"3-Methylcyclopentane-1,2-dione",112.13,C6H8O2,"InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3",CC1CCC(=O)C1=O,OACYKCIZDVVNJL-UHFFFAOYSA-N,11,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
61253,Octyl gallate,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3",CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O,NRPKURNSADTHLJ-UHFFFAOYSA-N,14,3.7,3,NA,NA,NA,NA,1,NA,NA,218,NA,NA,NA,NA,73,NA,NA,2,4
61294,Octyl octanoate,256.42,C16H32O2,"InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3",CCCCCCCCOC(=O)CCCCCCC,DJNTZVRUYMHBTD-UHFFFAOYSA-N,8,6.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
61336,Sudan black B,456.5,C29H24N6,"InChI=1S/C29H24N6/c1-29(2)30-26-14-8-13-22-25(17-18-27(31-29)28(22)26)35-34-24-16-15-23(20-11-6-7-12-21(20)24)33-32-19-9-4-3-5-10-19/h3-18,30-31H,1-2H3",CC1(NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC=CC=C6)C=CC=C3N1)C,YCUVUDODLRLVIC-UHFFFAOYSA-N,10,8.4,2,2,NA,NA,NA,3,NA,NA,128,128,NA,NA,NA,192,NA,NA,3,7
61361,Butylphthalide,190.24,C12H14O2,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3",CCCCC1C2=CC=CC=C2C(=O)O1,HJXMNVQARNZTEE-UHFFFAOYSA-N,13,2.8,11,9,NA,3,NA,7,NA,NA,742,607,NA,202,NA,472,NA,NA,4,30
61364,"[4-[[4-(4-Ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium",833,C47H50N3O7S2,"InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p+1",CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C,YVNQAIFQFWTPLQ-UHFFFAOYSA-O,2,8.2,14,NA,2,9,NA,22,1,NA,873,NA,125,561,NA,1372,62,NA,5,48
61366,"N-[4-[[4-[(4-Ethoxyphenyl)amino]phenyl][4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-3-sulfonatobenzenemethanaminium",805,C45H46N3O7S2,"InChI=1S/C45H45N3O7S2/c1-4-47(31-33-9-7-11-43(29-33)56(49,50)51)40-23-15-36(16-24-40)45(35-13-19-38(20-14-35)46-39-21-27-42(28-22-39)55-6-3)37-17-25-41(26-18-37)48(5-2)32-34-10-8-12-44(30-34)57(52,53)54/h7-30H,4-6,31-32H2,1-3H3,(H2,49,50,51,52,53,54)/p+1",CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC,PLVPREXUKUFADG-UHFFFAOYSA-O,2,7.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
61389,"8-Hydroxypyrene-1,3,6-trisulfonic acid",458.4,C16H10O10S3,"InChI=1S/C16H10O10S3/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10/h1-6,17H,(H,18,19,20)(H,21,22,23)(H,24,25,26)",C1=CC2=C3C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)C=CC4=C(C=C(C1=C43)O)S(=O)(=O)O,OBJOZRVSMLPASY-UHFFFAOYSA-N,6,0.9,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,71,NA,NA,NA,NA,2,2
61503,D-Lactic acid,90.08,C3H6O3,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1",C[C@H](C(=O)O)O,JVTAAEKCZFNVCJ-UWTATZPHSA-N,11,-0.7,6,1,NA,3,NA,9,2,NA,322,54,NA,161,NA,483,107,NA,5,21
61583,Desmethylprodine,247.33,C15H21NO2,"InChI=1S/C15H21NO2/c1-3-14(17)18-15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3",CCC(=O)OC1(CCN(CC1)C)C2=CC=CC=C2,BCQMRZRAWHNSBF-UHFFFAOYSA-N,9,2.5,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,90,NA,NA,179,NA,2,3
61786,Orange B free acid,546.5,C22H18N4O9S2,"InChI=1S/C22H18N4O9S2/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17/h3-12,25H,2H2,1H3,(H,29,30,31)(H,32,33,34)",CCOC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O,CZKAWHARUCUKNT-UHFFFAOYSA-N,3,2.6,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
61888,(2xi)-D-Gluco-heptonic acid,226.18,C7H14O8,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6?/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C(C(=O)O)O)O)O)O)O)O,KWMLJOLKUYYJFJ-GASJEMHNSA-N,5,-4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,135,NA,67,NA,NA,2,3
61975,"Ethylenediamine-N,N'-diacetic acid",176.17,C6H12N2O4,"InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)",C(CNCC(=O)O)NCC(=O)O,IFQUWYZCAGRUJN-UHFFFAOYSA-N,9,-6,1,NA,1,1,NA,2,NA,NA,75,NA,75,75,NA,150,NA,NA,4,5
61996,Mefentanyl,350.5,C23H30N2O,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3",CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3,MLQRZXNZHAOCHQ-UHFFFAOYSA-N,12,4.5,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,1,1
62034,Dehydroabietylamine,285.5,C20H31N,"InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1",CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C,JVVXZOOGOGPDRZ-SLFFLAALSA-N,10,5.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
62080,Octyl D-glucopyranoside,292.37,C14H28O6,"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14?/m1/s1",CCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HEGSGKPQLMEBJL-RQICVUQASA-N,7,1.4,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
62125,"4,5-Dichloro-2-cyclohexyl-4-isothiazolin-3-one",252.16,C9H11Cl2NOS,"InChI=1S/C9H11Cl2NOS/c10-7-8(11)14-12(9(7)13)6-4-2-1-3-5-6/h6H,1-5H2",C1CCC(CC1)N2C(=O)C(=C(S2)Cl)Cl,JRQLZCFSWYQHPI-UHFFFAOYSA-N,5,3.5,2,NA,18,NA,NA,8,NA,NA,159,NA,1430,NA,NA,635,NA,NA,3,28
62156,Carfentanil,394.5,C24H30N2O3,"InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3",CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC,YDSDEBIZUNNPOB-UHFFFAOYSA-N,16,3.8,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,134,NA,67,NA,NA,2,3
62258,Cathinone,149.19,C9H11NO,"InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1",C[C@@H](C(=O)C1=CC=CC=C1)N,PUAQLLVFLMYYJJ-ZETCQYMHSA-N,14,1.1,1,NA,NA,1,NA,4,NA,NA,60,NA,NA,60,NA,241,NA,NA,3,6
62274,"2-Amino-3,4-dimethylimidazo(4,5-F)quinoline",212.25,C12H12N4,"InChI=1S/C12H12N4/c1-7-6-9-8(4-3-5-14-9)10-11(7)16(2)12(13)15-10/h3-6H,1-2H3,(H2,13,15)",CC1=CC2=C(C=CC=N2)C3=C1N(C(=N3)N)C,GMGWMIJIGUYNAY-UHFFFAOYSA-N,12,2,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,135,NA,135,NA,NA,2,4
62275,MeIQx,213.24,C11H11N5,"InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)",CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N,DVCCCQNKIYNAKB-UHFFFAOYSA-N,13,1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,2,2
62280,Cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-DL-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-GNSAQUIPSA-N,9,7.5,5,6,3,18,2,17,9,NA,187,225,112,674,75,637,337,NA,7,60
62281,alpha-Methylfentanyl,350.5,C23H30N2O,"InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3",CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3,NGTVDHYUFBKWID-UHFFFAOYSA-N,8,4.5,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,1,1
62302,Tartrazine acid,468.4,C16H12N4O9S2,"InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)",C1=CC(=CC=C1N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)S(=O)(=O)O,RFKITWRHKUYMRJ-UHFFFAOYSA-N,4,0.4,1,NA,NA,1,NA,3,NA,NA,64,NA,NA,64,NA,191,NA,NA,3,5
62313,"Methyl (1R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37?,38?,39-,42+,43-,44-,45+,46+/m1/s1",CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9C7[C@@](C=CC9)([C@H]([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-FUOYXGTBSA-N,11,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
62314,"(2S,2'S)-2,2'-{[(5S,6R,7R,9R,11S,16R,18S,19S)-19-Amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid",721.8,C34H59NO15,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21+,22+,23+,24+,25-,26+,27-,32-/m1/s1",CCCC[C@H](C)[C@H]([C@@H](C[C@H](C)C[C@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O,UVBUBMSSQKOIBE-ZWKVXHQASA-N,13,-0.5,3,1,NA,1,NA,11,NA,NA,170,57,NA,57,NA,623,NA,NA,4,16
62331,Sudan III,352.4,C22H16N4O,"InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H",C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC=CC=C43)O,FHNINJWBTRXEBC-UHFFFAOYSA-N,12,5.9,NA,1,NA,NA,NA,1,NA,NA,NA,66,NA,NA,NA,66,NA,NA,2,2
62333,Diethyl tartrate,206.19,C8H14O6,"InChI=1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3",CCOC(=O)C(C(C(=O)OCC)O)O,YSAVZVORKRDODB-UHFFFAOYSA-N,10,-0.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
62344,Acridine orange,265.35,C17H19N3,"InChI=1S/C17H19N3/c1-19(2)14-7-5-12-9-13-6-8-15(20(3)4)11-17(13)18-16(12)10-14/h5-11H,1-4H3",CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C,DPKHZNPWBDQZCN-UHFFFAOYSA-N,11,3.4,26,3,NA,13,NA,40,3,1,1222,141,NA,611,NA,1879,141,47,6,86
62348,Vanillyl alcohol,154.16,C8H10O3,"InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3",COC1=C(C=CC(=C1)CO)O,ZENOXNGFMSCLLL-UHFFFAOYSA-N,12,0,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
62368,"1(3H)-Isobenzofuranone, 3-butylidene-",188.22,C12H12O2,"InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3",CCCC=C1C2=CC=CC=C2C(=O)O1,WMBOCUXXNSOQHM-UHFFFAOYSA-N,8,3.2,3,NA,NA,1,NA,1,NA,NA,229,NA,NA,76,NA,76,NA,NA,3,5
62373,Properidine,261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3",CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,XJKQCILVUHXVIQ-UHFFFAOYSA-N,7,2.9,NA,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,2,2
62388,"Cyclopentaneacetic acid, 3-oxo-2-(2-pentenyl)-, methyl ester",224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3",CCC=CCC1C(CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-UHFFFAOYSA-N,10,1.9,8,NA,NA,3,NA,6,2,NA,459,NA,NA,172,NA,345,115,NA,4,19
62389,6-Benzylaminopurine,225.25,C12H11N5,"InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)",C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3,NWBJYWHLCVSVIJ-UHFFFAOYSA-N,14,2.1,3,NA,NA,1,NA,2,NA,NA,173,NA,NA,58,NA,115,NA,NA,3,6
62406,Trifluoromethanesulfonic acid,150.08,CHF3O3S,"InChI=1S/CHF3O3S/c2-1(3,4)8(5,6)7/h(H,5,6,7)",C(F)(F)(F)S(=O)(=O)O,ITMCEJHCFYSIIV-UHFFFAOYSA-N,12,0.3,1,1,NA,1,NA,1,NA,NA,100,100,NA,83,NA,71,NA,NA,4,4
62474,Vinylsulfonic acid,108.12,C2H4O3S,"InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)",C=CS(=O)(=O)O,NLVXSWCKKBEXTG-UHFFFAOYSA-N,10,-0.4,1,NA,NA,1,NA,1,NA,NA,91,NA,NA,85,NA,85,NA,NA,3,3
62477,Acrolein diethyl acetal,130.18,C7H14O2,"InChI=1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3",CCOC(C=C)OCC,MCIPQLOKVXSHTD-UHFFFAOYSA-N,9,1.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
62481,Isothiocyanic acid,59.09,CHNS,InChI=1S/CHNS/c2-1-3/h2H,C(=N)=S,GRHBQAYDJPGGLF-UHFFFAOYSA-N,8,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
62529,1-Piperidinocyclohexanecarbonitrile,192.3,C12H20N2,InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2,C1CCC(CC1)(C#N)N2CCCCC2,WWSAYKJWUZJLRT-UHFFFAOYSA-N,8,2.5,29,20,1,10,1,18,1,NA,1519,1047,52,524,52,943,52,NA,7,80
62539,"3,4-Hexanedione",114.14,C6H10O2,"InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3",CCC(=O)C(=O)CC,KVFQMAZOBTXCAZ-UHFFFAOYSA-N,12,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
62551,Pentaethylene glycol,238.28,C10H22O6,"InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2",C(COCCOCCOCCOCCO)O,JLFNLZLINWHATN-UHFFFAOYSA-N,12,-1.7,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
62698,Dextrin,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-MRCIVHHJSA-N,13,-6.9,6,6,NA,NA,NA,NA,NA,NA,352,352,NA,NA,NA,NA,NA,NA,2,12
62726,Tribehenin,1059.8,C69H134O6,"InChI=1S/C69H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h66H,4-65H2,1-3H3",CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,DMBUODUULYCPAK-UHFFFAOYSA-N,9,31.7,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
62751,Tenocyclidine,249.4,C15H23NS,"InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2",C1CCC(CC1)(C2=CC=CS2)N3CCCCC3,JUZZEWSCNBCFRL-UHFFFAOYSA-N,14,3.9,2,1,NA,NA,NA,NA,NA,NA,148,74,NA,NA,NA,NA,NA,NA,2,3
62805,"2-Amino-9H-pyrido[2,3-b]indole",183.21,C11H9N3,"InChI=1S/C11H9N3/c12-10-6-5-8-7-3-1-2-4-9(7)13-11(8)14-10/h1-6H,(H3,12,13,14)",C1=CC=C2C(=C1)C3=C(N2)N=C(C=C3)N,FJTNLJLPLJDTRM-UHFFFAOYSA-N,13,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,2,2
62828,(3-(Trimethoxysilyl)propyl)octadecyldimethylammonium,460.8,C26H58NO3Si,"InChI=1S/C26H58NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(2,3)25-23-26-31(28-4,29-5)30-6/h7-26H2,1-6H3/q+1",CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,XTAKDLWEWPRLGB-UHFFFAOYSA-N,7,NULL,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
62852,B-Octylglucoside,292.37,C14H28O6,"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HEGSGKPQLMEBJL-RKQHYHRCSA-N,10,1.4,3,NA,NA,1,NA,NA,NA,NA,190,NA,NA,63,NA,NA,NA,NA,2,4
62865,Cyamemazine,323.5,C19H21N3S,"InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3",CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C#N)CN(C)C,SLFGIOIONGJGRT-UHFFFAOYSA-N,12,4.4,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,1,1
62867,Pipotiazine,475.7,C24H33N3O3S2,"InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3",CN(C)S(=O)(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO,JOMHSQGEWSNUKU-UHFFFAOYSA-N,12,3.5,NA,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,308,NA,1,4
62871,Perphenazine enanthate,516.1,C28H38ClN3O2S,"InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3",CCCCCCC(=O)OCCN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,PWEGQJCIAMJJHC-UHFFFAOYSA-N,6,7.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,1,1
62887,Cisatracurium,929.1,C53H72N2O12,"InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2/t42-,43-,54-,55-/m1/s1",C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C,YXSLJKQTIDHPOT-LJCJQEJUSA-N,10,7.9,2,1,NA,NA,NA,1,NA,NA,119,60,NA,NA,NA,60,NA,NA,3,4
62894,Halofuginona,414.7,C16H17BrClN3O3,"InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2",C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O,LVASCWIMLIKXLA-UHFFFAOYSA-N,10,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
63021,Norethisterone acetate,340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22+/m0/s1",CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,IMONTRJLAWHYGT-REGVOWLASA-N,12,3.5,3,1,NA,NA,NA,NA,NA,NA,173,58,NA,NA,NA,NA,NA,NA,2,4
63224,Febrifugine,301.34,C16H19N3O3,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1",C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O,FWVHWDSCPKXMDB-LSDHHAIUSA-N,9,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
64139,Efavirenz,315.67,C14H9ClF3NO2,"InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1",C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,XPOQHMRABVBWPR-ZDUSSCGKSA-N,15,4,9,9,NA,NA,NA,7,1,NA,437,437,NA,NA,NA,340,49,NA,4,26
64143,Nelfinavir,567.8,C32H45N3O4S,"InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1",CC1=C(C=CC=C1O)C(=O)N[C@@H](CSC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O,QAGYKUNXZHXKMR-HKWSIXNMSA-N,14,5.7,2,3,NA,1,NA,NA,NA,NA,109,164,NA,55,NA,NA,NA,NA,3,6
64145,Lobradimil,1098.3,C49H75N15O12S,"InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)",COC1=CC=C(C=C1)CC(CNC(CCCN=C(N)N)C(=O)O)NC(=O)C2CCCN2C(=O)C(CO)NC(=O)C(CC3=CC=CS3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N)O,IDXCXSCCZNCXCL-UHFFFAOYSA-N,6,-5.8,2,NA,1,1,NA,3,NA,NA,147,NA,74,74,NA,221,NA,NA,4,7
64148,Tetramethylenedisulfotetramine,240.3,C4H8N4O4S2,"InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2",C1N2CN3CN(S2(=O)=O)CN1S3(=O)=O,AGGKEGLBGGJEBZ-UHFFFAOYSA-N,9,-1.7,1,1,NA,NA,NA,3,NA,NA,69,69,NA,NA,NA,207,NA,NA,3,5
64377,Tromantadine,280.41,C16H28N2O2,"InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)",CN(C)CCOCC(=O)NC12CC3CC(C1)CC(C3)C2,UXQDWARBDDDTKG-UHFFFAOYSA-N,7,2.1,1,NA,NA,2,NA,NA,NA,NA,79,NA,NA,158,NA,NA,NA,NA,2,3
64627,Rolofylline,356.5,C20H28N4O2,"InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CC5CC(C3)CC4C5,PJBFVWGQFLYWCB-UHFFFAOYSA-N,13,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
64685,Borneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3",CC1(C2CCC1(C(C2)O)C)C,DTGKSKDOIYIVQL-UHFFFAOYSA-N,14,2.7,10,1,NA,2,NA,11,NA,NA,627,63,NA,125,NA,689,NA,NA,4,24
64689,beta-D-Glucose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-VFUOTHLCSA-N,11,-2.6,63,16,NA,38,NA,86,9,NA,2646,672,NA,1596,NA,3611,378,NA,5,212
64692,Levsin,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1",CN1C2CCC1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3,RKUNBYITZUJHSG-LGGPCSOHSA-N,11,1.8,NA,2,NA,2,NA,1,1,NA,NA,135,NA,135,NA,68,68,NA,4,6
64704,3-Bicyclo[3.2.1]octanyl 3-hydroxy-2-phenyl-propanoate,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15?,16-/m0/s1",CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-BJWPUDQFSA-N,7,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
64715,Mevastatin,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1",CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O,AJLFOPYRIVGYMJ-INTXDZFKSA-N,14,3.9,16,3,1,2,NA,9,NA,NA,979,184,61,122,NA,551,NA,NA,5,31
64727,Lovastatin acid,422.6,C24H38O6,"InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1",CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)C,QLJODMDSTUBWDW-BXMDZJJMSA-N,8,3.5,3,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,NA,NA,NA,NA,NA,1,3
64796,"3,4-Dihydro-2(1H)-quinolinone",147.17,C9H9NO,"InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)",C1CC(=O)NC2=CC=CC=C21,TZOYXRMEFDYWDQ-UHFFFAOYSA-N,10,1.1,1,NA,NA,3,NA,2,NA,NA,81,NA,NA,243,NA,162,NA,NA,3,6
64802,Dihydrochalcone,210.27,C15H14O,"InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2",C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2,QGGZBXOADPVUPN-UHFFFAOYSA-N,9,3.5,3,NA,NA,NA,NA,3,NA,NA,210,NA,NA,NA,NA,210,NA,NA,2,6
64808,2-Amino-3-phenylbutanoic acid,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)",CC(C1=CC=CC=C1)C(C(=O)O)N,IRZQDMYEJPNDEN-UHFFFAOYSA-N,4,-1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
64929,Fenofibric acid,318.7,C17H15ClO4,"InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)",CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,MQOBSOSZFYZQOK-UHFFFAOYSA-N,14,3.9,1,NA,NA,1,NA,2,NA,NA,67,NA,NA,67,NA,134,NA,NA,3,4
64944,"2',7'-Dichlorofluorescein",401.2,C20H10Cl2O5,"InChI=1S/C20H10Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,23-24H",C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl,VFNKZQNIXUFLBC-UHFFFAOYSA-N,8,4.7,26,2,1,9,NA,35,1,NA,1455,112,56,504,NA,1958,56,NA,6,74
64945,Ursolic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O,WCGUUGGRBIKTOS-GPOJBZKASA-N,14,7.3,18,2,NA,12,NA,27,5,NA,962,107,NA,642,NA,1444,267,NA,5,64
64947,Methyl alpha-D-glucopyranoside,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1",CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HOVAGTYPODGVJG-ZFYZTMLRSA-N,12,-2.2,NA,1,NA,NA,NA,1,1,NA,NA,67,NA,NA,NA,67,67,NA,3,3
64950,N-Methylnicotinamide,136.15,C7H8N2O,"InChI=1S/C7H8N2O/c1-8-7(10)6-3-2-4-9-5-6/h2-5H,1H3,(H,8,10)",CNC(=O)C1=CN=CC=C1,ZYVXHFWBYUDDBM-UHFFFAOYSA-N,10,0,2,2,NA,4,NA,3,2,NA,139,139,NA,278,NA,208,139,NA,5,13
64951,"1,3,6-Naphthalenetrisulfonic acid, 8-amino-",383.4,C10H9NO9S3,"InChI=1S/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)",C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O,UBDHSURDYAETAL-UHFFFAOYSA-N,8,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
64956,3-Amino-2-methylpropanoic acid,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",CC(CN)C(=O)O,QCHPKSFMDHPSNR-UHFFFAOYSA-N,9,-2.9,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,NA,NA,NA,NA,NA,2,2
64959,Xanthosine,284.23,C10H12N4O6,"InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O,UBORTCNDUKBEOP-UUOKFMHZSA-N,9,-2.4,2,1,NA,2,NA,1,NA,NA,144,72,NA,144,NA,72,NA,NA,4,6
64960,"1,5-Anhydro-D-glucitol",164.16,C6H12O5,"InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1",C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,MPCAJMNYNOGXPB-SLPGGIOYSA-N,9,-2.1,2,4,NA,1,NA,NA,NA,NA,122,243,NA,61,NA,NA,NA,NA,3,7
64961,"9H-Pyrido[3,4-B]indole",168.19,C11H8N2,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H",C1=CC=C2C(=C1)C3=C(N2)C=NC=C3,AIFRHYZBTHREPW-UHFFFAOYSA-N,13,3.2,35,3,2,53,2,32,18,NA,1978,170,113,2996,113,1809,1017,NA,7,145
64962,8-Azapurine,121.1,C4H3N5,"InChI=1S/C4H3N5/c1-3-4(6-2-5-1)8-9-7-3/h1-2H,(H,5,6,7,8,9)",C1=NC=NC2=NNN=C21,GIIGHSIIKVOWKZ-UHFFFAOYSA-N,6,-0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
64963,"1,4,7,10-Tetraazacyclododecane",172.27,C8H20N4,"InChI=1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2",C1CNCCNCCNCCN1,QBPPRVHXOZRESW-UHFFFAOYSA-N,9,-2.4,11,NA,1,5,NA,3,NA,NA,746,NA,68,339,NA,203,NA,NA,4,20
64964,"1,4,8,11-Tetraazacyclotetradecane",200.32,C10H24N4,"InChI=1S/C10H24N4/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1/h11-14H,1-10H2",C1CNCCNCCCNCCNC1,MDAXKAUIABOHTD-UHFFFAOYSA-N,8,-1.6,4,NA,NA,NA,NA,NA,NA,NA,278,NA,NA,NA,NA,NA,NA,NA,1,4
64966,Thiazolyl Blue cation,334.4,C18H16N5S,"InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1",CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C,FTZIQBGFCYJWKA-UHFFFAOYSA-N,5,6.5,170,9,6,89,NA,178,8,2,7148,378,252,3742,NA,7484,336,84,7,462
64968,Thymidine-5'-triphosphate,482.17,C10H17N2O14P3,"InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,NHVNXKFIZYSCEB-XLPZGREQSA-N,11,-5,2,NA,NA,NA,NA,3,NA,NA,115,NA,NA,NA,NA,173,NA,NA,2,5
64969,3-Methylhistidine,169.18,C7H11N3O2,"InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",CN1C=NC=C1C[C@@H](C(=O)O)N,JDHILDINMRGULE-LURJTMIESA-N,9,-3.3,2,NA,1,1,NA,4,NA,NA,116,NA,58,58,NA,232,NA,NA,4,8
64970,"18,21-Dihydroxypregn-4-ene-3,20-dione",346.5,C21H30O4,"InChI=1S/C21H30O4/c1-20-8-6-14(24)10-13(20)2-3-15-16(20)7-9-21(12-23)17(15)4-5-18(21)19(25)11-22/h10,15-18,22-23H,2-9,11-12H2,1H3/t15-,16+,17+,18-,20+,21-/m1/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO,VPJHREHKRNIYDB-TZGXILGRSA-N,5,1.5,1,2,NA,NA,NA,NA,NA,NA,70,139,NA,NA,NA,NA,NA,NA,2,3
64971,Betulinic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O,QGJZLNKBHJESQX-FZFNOLFKSA-N,12,8.2,8,2,2,3,NA,7,1,NA,446,111,111,167,NA,390,56,NA,6,23
64973,Dexelvucitabine,227.19,C9H10FN3O3,"InChI=1S/C9H10FN3O3/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h1-3,5,7,14H,4H2,(H2,11,12,15)/t5-,7+/m0/s1",C1=C[C@@H](O[C@@H]1CO)N2C=C(C(=NC2=O)N)F,HSBKFSPNDWWPSL-CAHLUQPWSA-N,10,-1.3,NA,1,1,NA,NA,NA,NA,NA,NA,66,66,NA,NA,NA,NA,NA,2,2
64981,Arctigenin,372.4,C21H24O6,"InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1",COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC,NQWVSMVXKMHKTF-JKSUJKDBSA-N,10,3.6,4,NA,NA,2,NA,6,NA,NA,259,NA,NA,130,NA,389,NA,NA,3,12
64982,Baicalin,446.4,C21H18O11,"InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1",C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,IKIIZLYTISPENI-ZFORQUDYSA-N,12,1.1,22,4,NA,14,NA,30,1,NA,1192,217,NA,758,NA,1625,54,NA,5,71
65012,Kynostatin 227,695.9,C35H45N5O6S2,"InChI=1S/C35H45N5O6S2/c1-34(2,3)39-32(44)30-35(4,5)48-21-40(30)33(45)29(42)25(17-22-11-8-7-9-12-22)38-31(43)26(20-47-6)37-28(41)19-46-27-14-10-13-23-18-36-16-15-24(23)27/h7-16,18,25-26,29-30,42H,17,19-21H2,1-6H3,(H,37,41)(H,38,43)(H,39,44)/t25-,26-,29-,30+/m0/s1",CC1([C@H](N(CS1)C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC)NC(=O)COC3=CC=CC4=C3C=CN=C4)O)C(=O)NC(C)(C)C)C,AHWCYDXQIXZVRK-RPQLRNILSA-N,7,3.9,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
65015,Plerixafor,502.8,C28H54N8,"InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2",C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3,YIQPUIGJQJDJOS-UHFFFAOYSA-N,15,0,4,4,NA,2,NA,14,NA,NA,211,211,NA,105,NA,738,NA,NA,4,24
65016,Amprenavir,505.6,C25H35N3O6S,"InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1",CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N,YMARZQAQMVYCKC-OEMFJLHTSA-N,15,2.9,3,2,NA,1,NA,NA,NA,NA,183,122,NA,61,NA,NA,NA,NA,3,6
65028,Oseltamivir,312.4,C16H28N2O4,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC,VSZGPKBBMSAYNT-RRFJBIMHSA-N,15,1.1,1,4,NA,5,NA,2,NA,NA,61,192,NA,240,NA,121,NA,NA,4,12
65030,Artemisin,262.3,C15H18O4,"InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1",C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O,LUHMMHZLDLBAKX-DBIGVJDZSA-N,8,1.1,NA,1,NA,1,NA,1,NA,NA,NA,76,NA,76,NA,76,NA,NA,3,3
65036,Allicin,162.3,C6H10OS2,"InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2",C=CCSS(=O)CC=C,JDLKFOPOAOFWQN-UHFFFAOYSA-N,13,1.3,8,1,NA,1,NA,10,NA,NA,475,59,NA,59,NA,594,NA,NA,4,20
65040,5-Methylcytosine,125.13,C5H7N3O,"InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)",CC1=C(NC(=O)N=C1)N,LRSASMSXMSNRBT-UHFFFAOYSA-N,10,-0.8,29,5,9,8,NA,38,NA,1,1532,264,476,423,NA,2008,NA,53,6,90
65044,3-Imino-3H-phenothiazin-7-amine,227.29,C12H9N3S,"InChI=1S/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2",C1=CC2=C(C=C1N)SC3=CC(=N)C=CC3=N2,SHHZUHVSERGLNW-UHFFFAOYSA-N,5,1.4,15,NA,3,5,NA,8,NA,1,915,NA,183,305,NA,488,NA,61,5,32
65047,Fluorescein diacetate,416.4,C24H16O7,"InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3",CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC=CC=C5C(=O)O3,CHADEQDQBURGHL-UHFFFAOYSA-N,9,3.6,10,NA,NA,3,NA,17,1,NA,579,NA,NA,174,NA,984,58,NA,4,31
65048,Medicagenic acid,502.7,C30H46O6,"InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C,IDGXIXSKISLYAC-WNTKNEGGSA-N,6,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
65055,N-Benzyl-2-phenylethanamine,211.3,C15H17N,"InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2",C1=CC=C(C=C1)CCNCC2=CC=CC=C2,UPABQMWFWCMOFV-UHFFFAOYSA-N,9,3.2,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
65056,(+)-Epicatechin-3-O-gallate,442.4,C22H18O10,"InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1",C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,LSHVYAFMTMFKBA-FPOVZHCZSA-N,8,1.5,2,NA,NA,NA,NA,3,NA,NA,151,NA,NA,NA,NA,227,NA,NA,2,5
65063,2'-Deoxyuridine 5'-monophosphate,308.18,C9H13N2O8P,"InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O,JSRLJPSBLDHEIO-SHYZEUOFSA-N,12,-3.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,134,NA,NA,1,2
65064,Epigallocatechin gallate,458.4,C22H18O11,"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,WMBWREPUVVBILR-WIYYLYMNSA-N,14,1.2,202,28,13,111,NA,238,11,1,9186,1273,591,5048,NA,10823,500,45,7,604
65065,N-Acetyl-L-aspartic acid,175.14,C6H9NO5,"InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1",CC(=O)N[C@@H](CC(=O)O)C(=O)O,OTCCIMWXFLJLIA-BYPYZUCNSA-N,12,-1.1,240,148,49,79,2,244,20,11,11273,6951,2301,3711,94,11460,939,517,8,793
65067,"2,2':5',2''-Terthiophene",248.4,C12H8S3,InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H,C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3,KXSFECAJUBPPFE-UHFFFAOYSA-N,13,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
65070,Deoxyuridine triphosphate,468.14,C9H15N2O14P3,"InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,AHCYMLUZIRLXAA-SHYZEUOFSA-N,9,-5.5,114,20,10,66,NA,283,11,1,4600,807,403,2663,NA,11419,444,40,7,505
65072,L-Homocitrulline,189.21,C7H15N3O3,"InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1",C(CCNC(=O)N)C[C@@H](C(=O)O)N,XIGSAGMEBXLVJJ-YFKPBYRVSA-N,6,-3.9,2,2,NA,NA,NA,NA,NA,NA,140,140,NA,NA,NA,NA,NA,NA,2,4
65076,Cholesterol sulfate,466.7,C27H46O4S,"InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C,BHYOQNUELFTYRT-DPAQBDIFSA-N,10,8.2,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
65077,Dansylamide,250.32,C12H14N2O2S,"InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N,TYNBFJJKZPTRKS-UHFFFAOYSA-N,10,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
65078,"(2R,3S)-4-Methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid",324.5,C19H32O4,"InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m1/s1",CCCCCCCCCCCCC[C@@H]1[C@H](C(=C)C(=O)O1)C(=O)O,WZYZDHVPSZCEEP-SJORKVTESA-N,4,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
65079,Calcein,622.5,C30H26N2O13,"InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)",C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C(=C4)CN(CC(=O)O)CC(=O)O)O)OC5=C3C=C(C(=C5)O)CN(CC(=O)O)CC(=O)O,DEGAKNSWVGKMLS-UHFFFAOYSA-N,9,-3.1,13,1,NA,8,NA,17,1,1,686,53,NA,422,NA,897,53,53,6,41
65082,Cholesterol hemisuccinate,486.7,C31H50O4,"InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C,WLNARFZDISHUGS-MIXBDBMTSA-N,5,8.5,2,NA,NA,1,NA,2,NA,NA,135,NA,NA,68,NA,135,NA,NA,3,5
65084,(+)-Gallocatechin,306.27,C15H14O7,"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1",C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O,XMOCLSLCDHWDHP-SWLSCSKDSA-N,10,0,NA,1,NA,NA,NA,1,NA,NA,NA,69,NA,NA,NA,69,NA,NA,2,2
65089,4-Nitro-DL-phenylalanine,210.19,C9H10N2O4,"InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)",C1=CC(=CC=C1CC(C(=O)O)N)[N+](=O)[O-],GTVVZTAFGPQSPC-UHFFFAOYSA-N,6,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
65091,2'-Deoxycytidine-5'-triphosphate,467.16,C9H16N3O13P3,"InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,RGWHQCVHVJXOKC-SHYZEUOFSA-N,9,-5.6,NA,NA,NA,2,NA,3,NA,NA,NA,NA,NA,116,NA,174,NA,NA,2,5
65092,"1,3-Oxathiolane",90.15,C3H6OS,InChI=1S/C3H6OS/c1-2-5-3-4-1/h1-3H2,C1CSCO1,WJJSZTJGFCFNKI-UHFFFAOYSA-N,5,0.6,4,1,NA,NA,NA,NA,NA,NA,326,82,NA,NA,NA,NA,NA,NA,2,5
65093,"2,2'-Dithiodipyridine",220.3,C10H8N2S2,InChI=1S/C10H8N2S2/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12-10/h1-8H,C1=CC=NC(=C1)SSC2=CC=CC=N2,HAXFWIACAGNFHA-UHFFFAOYSA-N,12,2.6,2,1,NA,1,NA,1,NA,NA,139,69,NA,69,NA,69,NA,NA,4,5
65094,25-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,INBGSXNNRGWLJU-ZHHJOTBYSA-N,12,6.8,14,1,NA,NA,NA,25,NA,NA,828,59,NA,NA,NA,1478,NA,NA,3,40
65096,6-Sulfatoxymelatonin,328.34,C13H16N2O6S,"InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)",CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)OS(=O)(=O)O,QQEILXDLZRLTME-UHFFFAOYSA-N,7,0.6,3,3,NA,4,NA,4,NA,NA,184,184,NA,246,NA,246,NA,NA,4,14
65098,Norvaline,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CCC[C@@H](C(=O)O)N,SNDPXSYFESPGGJ-BYPYZUCNSA-N,9,-2.1,4,1,NA,NA,NA,4,NA,NA,284,71,NA,NA,NA,284,NA,NA,3,9
65100,"10,10'-Dimethyl-9,9'-biacridinium",386.5,C28H22N2,"InChI=1S/C28H22N2/c1-29-23-15-7-3-11-19(23)27(20-12-4-8-16-24(20)29)28-21-13-5-9-17-25(21)30(2)26-18-10-6-14-22(26)28/h3-18H,1-2H3/q+2",C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C4=C5C=CC=CC5=[N+](C6=CC=CC=C64)C,FULGIHLPACFUCU-UHFFFAOYSA-N,5,7,4,NA,NA,1,NA,2,NA,NA,222,NA,NA,55,NA,111,NA,NA,3,7
65102,3'-Amino-3'-deoxyadenosine,266.26,C10H14N6O3,"InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O)N,ILDPUOKUEKVHIL-QYYRPYCUSA-N,8,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
65104,Phenylalanylphenylalanine,312.4,C18H20N2O3,"InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)",C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)O)N,GKZIWHRNKRBEOH-UHFFFAOYSA-N,6,-0.8,4,NA,NA,NA,NA,1,NA,NA,302,NA,NA,NA,NA,76,NA,NA,2,5
65105,Methyl L-leucinate,145.2,C7H15NO2,"InChI=1S/C7H15NO2/c1-5(2)4-6(8)7(9)10-3/h5-6H,4,8H2,1-3H3/t6-/m0/s1",CC(C)C[C@@H](C(=O)OC)N,QVDXUKJJGUSGLS-LURJTMIESA-N,8,0.9,2,NA,NA,1,NA,3,NA,NA,145,NA,NA,72,NA,217,NA,NA,3,6
65106,Chlorin,312.4,C20H16N4,"InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,22-23H,7-8H2",C1CC2=NC1=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=C2)N5,UGADAJMDJZPKQX-UHFFFAOYSA-N,4,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
65109,"1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine",692,C37H74NO8P,"InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,SLKDGVPOSSLUAI-UHFFFAOYSA-N,6,10.3,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
65110,AICA ribonucleotide,338.21,C9H15N4O8P,"InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1",C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)N,NOTGFIUVDGNKRI-UUOKFMHZSA-N,9,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
65118,4-Methylumbelliferyl phosphate,256.149,C10H9O6P,"InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)",CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(O)O,BCHIXGBGRHLSBE-UHFFFAOYSA-N,9,0.6,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
65121,Thomsen-friedenreich antigen,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)13(9(21)7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7+,8+,9-,10-,11-,12+,13+,14-/m0/s1",CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,QCQYVCMYGCHVMR-AAZUGDAUSA-N,5,-5,2,NA,NA,NA,NA,1,NA,NA,124,NA,NA,NA,NA,62,NA,NA,2,3
65123,Depsidone,212.2,C13H8O3,InChI=1S/C13H8O3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h1-8H,C1=CC=C2C(=C1)C(=O)OC3=CC=CC=C3O2,YCJBWNIROIXYPD-UHFFFAOYSA-N,4,2.9,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
65124,3-Nitro-L-tyrosine,226.19,C9H10N2O5,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)[N+](=O)[O-])O,FBTSQILOGYXGMD-LURJTMIESA-N,8,-2,82,14,10,71,NA,132,14,2,4318,737,527,3739,NA,6950,737,105,7,325
65126,Carnosic acid,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1",CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)O,QRYRORQUOLYVBU-VBKZILBWSA-N,9,4.9,16,1,1,15,NA,28,1,NA,992,62,62,930,NA,1736,62,NA,6,62
65127,Mannose 6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O,NBSCHQHZLSJFNQ-QTVWNMPRSA-N,10,-4.2,26,3,1,19,NA,63,1,NA,1412,163,54,1032,NA,3422,54,NA,6,113
65135,Tetramethylrhodamine thiocyanate cation,444.5,C25H22N3O3S,"InChI=1S/C25H21N3O3S/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30/h5-13H,1-4H3/p+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)SC#N)C(=O)O,QGFYOPKJXZSLRU-UHFFFAOYSA-O,4,3.6,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
65137,Histidylproline diketopiperazine,248.28,C12H16N4O2,"InChI=1S/C12H16N4O2/c17-11-10-3-1-2-4-16(10)12(18)9(15-11)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1",C1CCN2[C@@H](C1)C(=O)N[C@H](C2=O)CC3=CN=CN3,LCXWQHWWTPOAFI-UWVGGRQHSA-N,6,-0.1,1,NA,NA,1,NA,2,NA,NA,78,NA,NA,78,NA,157,NA,NA,3,4
65138,2-[(4-Aminobenzoyl)amino]pentanedioic acid,266.25,C12H14N2O5,"InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)",C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N,GADGMZDHLQLZRI-UHFFFAOYSA-N,5,0,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
65144,Dipalmitoylphosphatidylglycerol,723,C38H75O10P,"InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC,BIABMEZBCHDPBV-UHFFFAOYSA-N,7,12.2,6,NA,NA,1,NA,2,NA,NA,405,NA,NA,67,NA,135,NA,NA,3,9
65145,Distearoyl phosphatidylglycerol,779.1,C42H83O10P,"InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)",CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCCCC,FVJZSBGHRPJMMA-UHFFFAOYSA-N,4,14.3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
65147,"2-[2,3-Di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",791.2,C44H89NO8P,"InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1",CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,NRJAVPSFFCBXDT-UHFFFAOYSA-O,2,15.7,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,NA,NA,2,2
65149,"2,9-Dimethyl-4,7-diphenyl-1,10-phenanthroline",360.4,C26H20N2,"InChI=1S/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3",CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=CC=C4)C5=CC=CC=C5,STTGYIUESPWXOW-UHFFFAOYSA-N,11,6.5,11,NA,NA,2,NA,4,NA,NA,758,NA,NA,138,NA,276,NA,NA,3,17
65157,Testosterone undecanoate,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1",CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,UDSFVOAUHKGBEK-CNQKSJKFSA-N,12,8.5,3,NA,NA,NA,NA,NA,NA,NA,183,NA,NA,NA,NA,NA,NA,NA,1,3
65166,"2',5'-Dideoxyadenosine",235.24,C10H13N5O2,"InChI=1S/C10H13N5O2/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7,16H,2H2,1H3,(H2,11,12,13)/t5-,6+,7-/m1/s1",C[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O,FFHPXOJTVQDVMO-DSYKOEDSSA-N,7,-0.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
65180,7-Amino-AMD,1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)",CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-UHFFFAOYSA-N,7,3.1,1,NA,NA,4,NA,4,NA,NA,59,NA,NA,234,NA,234,NA,NA,3,9
65181,5-Bromo-4-chloro-3-indolyl beta-galactoside,408.63,C14H15BrClNO6,"InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m1/s1",C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br,OPIFSICVWOWJMJ-AEOCFKNESA-N,7,1.2,1,NA,2,4,NA,12,1,NA,57,NA,114,229,NA,686,57,NA,5,20
65182,Nile red,318.4,C20H18N2O2,"InChI=1S/C20H18N2O2/c1-3-22(4-2)13-9-10-16-18(11-13)24-19-12-17(23)14-7-5-6-8-15(14)20(19)21-16/h5-12H,3-4H2,1-2H3",CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=O)C=C3O2,VOFUROIFQGPCGE-UHFFFAOYSA-N,10,3.8,7,NA,1,3,NA,11,NA,NA,410,NA,59,176,NA,644,NA,NA,4,22
65188,Xanthyletin,228.24,C14H12O3,"InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3",CC1(C=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C,QOTBQNVNUBKJMS-UHFFFAOYSA-N,8,2.8,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
65192,"[6-(Diethylamino)-9-(2,4-disulfophenyl)xanthen-3-ylidene]-diethylazanium",559.7,C27H31N2O7S2,"InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p+1",CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O,IOOMXAQUNPWDLL-UHFFFAOYSA-O,2,2.3,3,NA,NA,NA,NA,6,NA,NA,165,NA,NA,NA,NA,327,NA,NA,2,9
65204,"Benzoic acid, 2-(6-amino-3-imino-3H-xanthen-9-yl)-",330.3,C20H14N2O3,"InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24)",C1=CC=C(C(=C1)C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N)C(=O)O,UPZKDDJKJWYWHQ-UHFFFAOYSA-N,6,2.2,2,NA,NA,NA,NA,2,NA,NA,156,NA,NA,NA,NA,156,NA,NA,2,4
65218,Rhodamine 123 free base,344.4,C21H16N2O3,"InChI=1S/C21H16N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,22H,23H2,1H3",COC(=O)C1=CC=CC=C1C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N,FCGVBHISQBBIQF-UHFFFAOYSA-N,10,2.5,25,2,NA,14,NA,38,4,NA,1252,104,NA,709,NA,1904,202,NA,5,83
65220,[9-(2-Carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium,387.4,C24H23N2O3,"InChI=1S/C24H22N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3/p+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)O,ABZLKHKQJHEPAX-UHFFFAOYSA-O,3,3,10,1,1,11,NA,26,2,NA,598,60,60,657,NA,1554,120,NA,6,51
65224,"Xanthylium, 9-[4-(chlorosulfonyl)-2-sulfophenyl]-3,6-bis(diethylamino)-, inner salt",578.1,C27H30ClN2O6S2,"InChI=1S/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3/p+1",CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)Cl)S(=O)(=O)O,YERWMQJEYUIJBO-UHFFFAOYSA-O,3,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
65237,Neocuproine,208.26,C14H12N2,"InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9/h3-8H,1-2H3",CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C,IYRGXJIJGHOCFS-UHFFFAOYSA-N,12,3.3,2,NA,NA,NA,NA,4,1,NA,135,NA,NA,NA,NA,269,67,NA,3,7
65238,Pentagalloylglucose,940.7,C41H32O26,"InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O,QJYNZEYHSMRWBK-NIKIMHBISA-N,9,3.6,7,1,NA,1,NA,6,NA,NA,469,67,NA,67,NA,402,NA,NA,4,15
65243,Ginkgolide B,424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3",CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O,SQOJOAFXDQDRGF-UHFFFAOYSA-N,10,-0.4,17,9,NA,10,NA,17,1,1,1044,553,NA,614,NA,1044,61,61,6,55
65246,Fructose-1-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1",C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)O,ZKLLSNQJRLJIGT-UYFOZJQFSA-N,8,-4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
65254,gamma-Glutamyl-lysine,275.3,C11H21N3O5,"InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-9(15)5-4-7(13)10(16)17/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1",C(CCN)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N,LNLLNTMHVMIMOG-YUMQZZPRSA-N,5,-6.3,1,NA,NA,1,NA,1,NA,NA,89,NA,NA,89,NA,89,NA,NA,3,3
65269,Aristeromycin,265.27,C11H15N5O3,"InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1",C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO,UGRNVLGKAGREKS-GCXDCGAKSA-N,9,-0.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
65270,Cysteinyl-glycine,178.21,C5H10N2O3S,"InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)",C(C(C(=O)NCC(=O)O)N)S,ZUKPVRWZDMRIEO-UHFFFAOYSA-N,3,-3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
65272,2-Oxothiazolidine-4-carboxylic acid,147.15,C4H5NO3S,"InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)",C1C(NC(=O)S1)C(=O)O,BMLMGCPTLHPWPY-UHFFFAOYSA-N,6,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
65275,2-Amino-6-methoxypurine,165.15,C6H7N5O,"InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)",COC1=NC(=NC2=C1NC=N2)N,BXJHWYVXLGLDMZ-UHFFFAOYSA-N,11,-0.2,4,2,1,1,NA,4,2,NA,209,104,52,52,NA,209,104,NA,6,14
65302,D-Myo-inositol-hexasulphate,660.5,C6H12O24S6,"InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)",C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,NBTMNFYXJYCQHQ-UHFFFAOYSA-N,7,-6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
65307,Surfactin peptide,1036.3,C53H93N7O13,"InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36?,37-,38+,39?,40-,41+,42?,46+/m1/s1",CC(C)CCCCCCCCCC1CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O,NJGWOFRZMQRKHT-VCSJJJAWSA-N,5,8.8,2,NA,NA,NA,NA,2,NA,NA,127,NA,NA,NA,NA,127,NA,NA,2,4
65317,(+)-Conduritol B,146.14,C6H10O4,"InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m0/s1",C1=C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O,LRUBQXAKGXQBHA-UNTFVMJOSA-N,6,-2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
65351,Pyrrolidine dithiocarbamic acid,147.3,C5H9NS2,"InChI=1S/C5H9NS2/c7-5(8)6-3-1-2-4-6/h1-4H2,(H,7,8)",C1CCN(C1)C(=S)S,VSWDORGPIHIGNW-UHFFFAOYSA-N,12,1.5,31,3,1,9,NA,29,1,NA,1567,152,58,455,NA,1466,51,NA,6,74
65353,O-4-Methylthymine,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c1-4-3-7-6(9)8-5(4)10-2/h3H,1-2H3,(H,7,8,9)",CC1=C(NC(=O)N=C1)OC,NWUTZAVMDAGNIG-UHFFFAOYSA-N,4,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
65355,Stavudine triphosphate,464.15,C10H15N2O13P3,"InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O,ODSQODTUNULBHF-JGVFFNPUSA-N,8,-4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
65359,Oxiglutatione,612.6,C20H32N6O12S2,"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1",C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,YPZRWBKMTBYPTK-BJDJZHNGSA-N,14,-9.1,109,20,16,100,1,192,21,3,4821,885,708,4423,44,8492,929,133,8,462
65367,Trimethylsilyl trifluoromethanesulfonate,222.26,C4H9F3O3SSi,"InChI=1S/C4H9F3O3SSi/c1-12(2,3)10-11(8,9)4(5,6)7/h1-3H3",C[Si](C)(C)OS(=O)(=O)C(F)(F)F,FTVLMFQEYACZNP-UHFFFAOYSA-N,7,NULL,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
65373,Secoisolariciresinol,362.4,C20H26O6,"InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1",COC1=C(C=CC(=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)CO)O,PUETUDUXMCLALY-HOTGVXAUSA-N,11,2.5,1,NA,NA,1,NA,1,NA,NA,69,NA,NA,69,NA,69,NA,NA,3,3
65387,Dapsone hydroxylamine,264.3,C12H12N2O3S,"InChI=1S/C12H12N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8,14-15H,13H2",C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)NO,IYDSJDWESCGRKW-UHFFFAOYSA-N,8,0.9,5,19,4,26,NA,6,4,1,262,996,210,1363,NA,314,210,52,7,65
65390,Ent-kaurane,274.5,C20H34,"InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m0/s1",C[C@H]1C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CCCC4(C)C)C,IVZWRQBQDVHDNG-KUIXFMFUSA-N,5,7.7,2,NA,NA,NA,NA,2,NA,NA,136,NA,NA,NA,NA,136,NA,NA,2,4
65396,Hypusine,233.31,C10H23N3O3,"InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9-/m0/s1",C(CCNC[C@H](CCN)O)C[C@@H](C(=O)O)N,BZUIJMCJNWUGKQ-IUCAKERBSA-N,7,-3.9,1,NA,NA,NA,NA,3,NA,NA,69,NA,NA,NA,NA,208,NA,NA,2,4
65399,Triciribine,320.3,C13H16N6O4,"InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)/t6-,8-,9-,13-/m1/s1",CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N,HOGVTUZUJGHKPL-HTVVRFAVSA-N,11,-1.6,1,NA,NA,2,NA,6,NA,NA,66,NA,NA,132,NA,397,NA,NA,3,9
65403,Dimethyl pimelimidate,186.25,C9H18N2O2,"InChI=1S/C9H18N2O2/c1-12-8(10)6-4-3-5-7-9(11)13-2/h10-11H,3-7H2,1-2H3",COC(=N)CCCCCC(=N)OC,LRPQMNYCTSPGCX-UHFFFAOYSA-N,5,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
65407,4-Nitrobenzylthioinosine,419.4,C17H17N5O6S,"InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1",C1=CC(=CC=C1CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)[N+](=O)[O-],DYCJFJRCWPVDHY-LSCFUAHRSA-N,11,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
65432,"1,4-Dioxane-2,5-dione",116.07,C4H4O4,InChI=1S/C4H4O4/c5-3-1-7-4(6)2-8-3/h1-2H2,C1C(=O)OCC(=O)O1,RKDVKSZUMVYZHH-UHFFFAOYSA-N,8,-0.2,4,1,NA,1,NA,3,2,NA,238,60,NA,60,NA,179,119,NA,5,11
65482,Sinefungin,381.39,C15H23N7O5,"InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N,LMXOHSDXUQEUSF-YECHIGJVSA-N,12,-4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
65485,Exaprolol,291.4,C18H29NO2,"InChI=1S/C18H29NO2/c1-14(2)19-12-16(20)13-21-18-11-7-6-10-17(18)15-8-4-3-5-9-15/h6-7,10-11,14-16,19-20H,3-5,8-9,12-13H2,1-2H3",CC(C)NCC(COC1=CC=CC=C1C2CCCCC2)O,ABXHHEZNIJUQFM-UHFFFAOYSA-N,6,4.7,1,NA,NA,1,NA,1,NA,NA,82,NA,NA,82,NA,82,NA,NA,3,3
65490,Halopemide,416.9,C21H22ClFN4O2,"InChI=1S/C21H22ClFN4O2/c22-15-3-6-19-18(13-15)25-21(29)27(19)17-7-10-26(11-8-17)12-9-24-20(28)14-1-4-16(23)5-2-14/h1-6,13,17H,7-12H2,(H,24,28)(H,25,29)",C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCNC(=O)C4=CC=C(C=C4)F,NBHPRWLFLUBAIE-UHFFFAOYSA-N,11,3.7,1,NA,NA,1,NA,1,1,NA,85,NA,NA,85,NA,85,85,NA,4,4
65492,Iopamidol,777.1,C17H22I3N3O8,"InChI=1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1",C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O,XQZXYNRDCRIARQ-LURJTMIESA-N,15,-2.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,1,1
65510,5-Chloro-2'-deoxyuridine,262.65,C9H11ClN2O5,"InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)CO)O,NJCXGFKPQSFZIB-RRKCRQDMSA-N,8,-0.7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
65517,7alpha-Hydroxydehydroepiandrosterone,304.4,C19H28O3,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O,OLPSAOWBSPXZEA-JIEICEMKSA-N,8,2.1,3,3,NA,NA,NA,2,NA,NA,235,235,NA,NA,NA,157,NA,NA,3,8
65531,1H-Indol-2-ol,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5,9-10H",C1=CC=C2C(=C1)C=C(N2)O,JHFAEUICJHBVHB-UHFFFAOYSA-N,4,2.4,3,NA,NA,NA,NA,2,NA,NA,208,NA,NA,NA,NA,139,NA,NA,2,5
65533,alpha-D-Glucose-1-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,HXXFSFRBOHSIMQ-VFUOTHLCSA-N,8,-3.8,4,1,NA,NA,NA,NA,NA,NA,262,65,NA,NA,NA,NA,NA,NA,2,5
65535,Diethazine,298.4,C18H22N2S,"InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3",CCN(CC)CCN1C2=CC=CC=C2SC3=CC=CC=C31,LURMIKVZJSMXQE-UHFFFAOYSA-N,9,4.9,NA,NA,NA,3,NA,NA,6,NA,NA,NA,NA,236,NA,NA,472,NA,2,9
65536,Cephalosporin C,415.4,C16H21N3O8S,"InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/t9-,11-,14-/m1/s1",CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O,HOKIDJSKDBPKTQ-GLXFQSAKSA-N,10,-4.4,3,5,1,NA,NA,4,NA,NA,125,209,42,NA,NA,167,NA,NA,4,13
65576,Tomatidine,415.7,C27H45NO2,"InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1",C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1,XYNPYHXGMWJBLV-VXPJTDKGSA-N,10,6.2,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
65617,d-Camphorsulfonic acid,232.3,C10H16O4S,"InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7-,10-/m1/s1",CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C,MIOPJNTWMNEORI-GMSGAONNSA-N,9,0.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
65649,Tenilsetam,182.25,C8H10N2OS,"InChI=1S/C8H10N2OS/c11-8-7(9-3-4-10-8)6-2-1-5-12-6/h1-2,5,7,9H,3-4H2,(H,10,11)",C1CNC(=O)C(N1)C2=CC=CS2,BBACKDMGYMXYLE-UHFFFAOYSA-N,5,0.3,9,2,NA,3,NA,3,NA,NA,741,165,NA,247,NA,247,NA,NA,4,17
65655,Amtolmetin guacil,420.5,C24H24N2O5,"InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)",CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)OC3=CC=CC=C3OC,CWJNMKKMGIAGDK-UHFFFAOYSA-N,10,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
65663,Aloxistatin,342.4,C17H30N2O5,"InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13-,14-/m0/s1",CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,SRVFFFJZQVENJC-IHRRRGAJSA-N,11,2.3,14,NA,1,10,NA,9,1,NA,917,NA,65,655,NA,589,65,NA,5,35
65664,beta-Artesunate,384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18-,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-NKHDUEHSSA-N,14,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
65700,Metapramine,238.33,C16H18N2,"InChI=1S/C16H18N2/c1-17-14-11-12-7-3-5-9-15(12)18(2)16-10-6-4-8-13(14)16/h3-10,14,17H,11H2,1-2H3",CNC1CC2=CC=CC=C2N(C3=CC=CC=C13)C,YXVZOBVWVRFPTE-UHFFFAOYSA-N,7,3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,1,1
65717,Acevaltrate,480.5,C24H32O10,"InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1",CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C,FWKBQAVMKVZEOT-STCFVSJZSA-N,8,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
65719,Eseridine,291.35,C15H21N3O3,"InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15-/m0/s1",C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,CNBHDDBNEKKMJH-ZFWWWQNUSA-N,7,0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
65724,(+)-Verbenone,150.22,C10H14O,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1",CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C,DCSCXTJOXBUFGB-SFYZADRCSA-N,10,1.6,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
65728,Lathosterol,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,IZVFFXVYBHFIHY-SKCNUYALSA-N,9,8.3,28,7,9,NA,NA,15,NA,NA,1688,422,543,NA,NA,904,NA,NA,4,59
65735,beta-Diethylaminoethyl phenothiazine-N-carboxylate,342.5,C19H22N2O2S,"InChI=1S/C19H22N2O2S/c1-3-20(4-2)13-14-23-19(22)21-15-9-5-7-11-17(15)24-18-12-8-6-10-16(18)21/h5-12H,3-4,13-14H2,1-2H3",CCN(CC)CCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31,ZZXINSPSKSGPQB-UHFFFAOYSA-N,7,4.2,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,1,2
65751,Physodic acid,470.5,C26H30O8,"InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)",CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O,KVTYWHGIZSCFLG-UHFFFAOYSA-N,9,6.3,1,NA,NA,1,NA,1,NA,NA,81,NA,NA,81,NA,81,NA,NA,3,3
65752,Rutaecarpine,287.3,C18H13N3O,"InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2",C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4,ACVGWSKVRYFWRP-UHFFFAOYSA-N,12,3,6,1,NA,NA,NA,1,NA,NA,407,68,NA,NA,NA,68,NA,NA,3,8
65775,Prodipine,279.4,C20H25N,"InChI=1S/C20H25N/c1-17(2)21-15-13-20(14-16-21,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3",CC(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3,CFOOTBBXHJHHMT-UHFFFAOYSA-N,8,5,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,2,3
65801,Levofenfluramine,231.26,C12H16F3N,"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m1/s1",CCN[C@H](C)CC1=CC(=CC=C1)C(F)(F)F,DBGIVFWFUFKIQN-SECBINFHSA-N,8,3.4,2,NA,NA,1,NA,NA,1,NA,146,NA,NA,73,NA,NA,73,NA,3,4
65807,Bicozamycin,302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m0/s1",C[C@](CO)([C@@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-VKZDFBPFSA-N,8,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
65808,Dexverapamil,454.6,C27H38N2O4,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1",CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,SGTNSNPWRIOYBX-HHHXNRCGSA-N,9,3.8,1,NA,NA,NA,NA,4,NA,NA,73,NA,NA,NA,NA,293,NA,NA,2,5
65829,Rotraxate,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)",C1CC(CCC1CN)C(=O)C2=CC=C(C=C2)CCC(=O)O,NVBZUCIQNYPGCI-UHFFFAOYSA-N,5,-0.4,NA,1,1,NA,NA,1,NA,NA,NA,96,96,NA,NA,96,NA,NA,3,3
65832,Devapamil,424.6,C26H36N2O3,"InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3",CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC,VMVKIDPOEOLUFS-UHFFFAOYSA-N,6,3.8,1,NA,1,1,NA,NA,NA,NA,78,NA,78,78,NA,NA,NA,NA,3,3
65833,Milnacipran,246.35,C15H22N2O,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1",CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2,GJJFMKBJSRMPLA-HIFRSBDPSA-N,13,1.4,2,1,NA,6,NA,2,3,NA,119,60,NA,357,NA,119,179,NA,5,14
65853,Eltoprazine,220.27,C12H16N2O2,"InChI=1S/C12H16N2O2/c1-2-10(14-6-4-13-5-7-14)12-11(3-1)15-8-9-16-12/h1-3,13H,4-9H2",C1CN(CCN1)C2=C3C(=CC=C2)OCCO3,WVLHGCRWEHCIOT-UHFFFAOYSA-N,11,1.1,NA,NA,NA,15,NA,1,6,NA,NA,NA,NA,1111,NA,74,444,NA,3,22
65854,Anpirtoline,228.74,C10H13ClN2S,"InChI=1S/C10H13ClN2S/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8/h1-3,8,12H,4-7H2",C1CNCCC1SC2=NC(=CC=C2)Cl,GGALEXMXDMUMDM-UHFFFAOYSA-N,9,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
65863,Sertaconazole,437.8,C20H15Cl3N2OS,"InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2",C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl,JLGKQTAYUIMGRK-UHFFFAOYSA-N,13,6.3,2,NA,NA,NA,NA,NA,NA,NA,143,NA,NA,NA,NA,NA,NA,NA,1,2
65866,Lercanidipine,611.7,C36H41N3O6,"InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3",CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC,ZDXUKAKRHYTAKV-UHFFFAOYSA-N,13,6.9,2,4,1,1,NA,2,NA,NA,130,259,65,61,NA,122,NA,NA,5,10
65872,Eptastigmine,359.5,C21H33N3O2,"InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19H,5-9,12-14H2,1-4H3,(H,22,25)/t19-,21+/m1/s1",CCCCCCCNC(=O)OC1=CC2=C(C=C1)N([C@@H]3[C@]2(CCN3C)C)C,RRGMXBQMCUKRLH-CTNGQTDRSA-N,11,3.6,44,9,NA,NA,NA,1,NA,NA,3254,666,NA,NA,NA,74,NA,NA,3,54
65889,Apafant,456,C22H22ClN5O2S,"InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3",CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl,JGPJQFOROWSRRS-UHFFFAOYSA-N,12,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
65894,Faropenem,285.32,C12H15NO5S,"InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,11-/m1/s1",C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)[C@H]3CCCO3)C(=O)O)O,HGGAKXAHAYOLDJ-FHZUQPTBSA-N,11,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
65926,Nebracetam,204.27,C12H16N2O,"InChI=1S/C12H16N2O/c13-7-11-6-12(15)14(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2",C1C(CN(C1=O)CC2=CC=CC=C2)CN,LCAFGJGYCUMTGS-UHFFFAOYSA-N,8,0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
65938,Goralatide,487.5,C20H33N5O9,"InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13-,14-,15-/m0/s1",CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,HJDRXEQUFWLOGJ-AJNGGQMLSA-N,9,-5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
65944,Pidotimod,244.27,C9H12N2O4S,"InChI=1S/C9H12N2O4S/c12-7-2-1-5(10-7)8(13)11-4-16-3-6(11)9(14)15/h5-6H,1-4H2,(H,10,12)(H,14,15)/t5-,6-/m0/s1",C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O,UUTKICFRNVKFRG-WDSKDSINSA-N,14,-0.7,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
65948,Azelnidipine,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3",CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C,ZKFQEACEUNWPMT-UHFFFAOYSA-N,14,6,2,1,NA,NA,NA,NA,NA,NA,132,66,NA,NA,NA,NA,NA,NA,2,3
65959,Iomazenil (123I),407.2,C15H14IN3O3,"InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3/i16-4",CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3[123I])C,FRIZVHMAECRUBR-KIWWSDKQSA-N,4,1.5,3,1,1,1,NA,1,NA,NA,236,79,79,79,NA,79,NA,NA,5,7
65961,Raxofelast,278.3,C15H18O5,"InChI=1S/C15H18O5/c1-7-8(2)15-12(5-11(20-15)6-13(17)18)9(3)14(7)19-10(4)16/h11H,5-6H2,1-4H3,(H,17,18)",CC1=C(C(=C(C2=C1OC(C2)CC(=O)O)C)OC(=O)C)C,QLWBKUUORSULMI-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
65981,Repaglinide,452.6,C27H36N2O4,"InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1",CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O,FAEKWTJYAYMJKF-QHCPKHFHSA-N,15,5.2,1,5,3,NA,NA,2,NA,NA,59,295,177,NA,NA,118,NA,NA,4,11
65988,Furnidipine,416.4,C21H24N2O7,"InChI=1S/C21H24N2O7/c1-12-17(20(24)28-3)19(15-8-4-5-9-16(15)23(26)27)18(13(2)22-12)21(25)30-11-14-7-6-10-29-14/h4-5,8-9,14,19,22H,6-7,10-11H2,1-3H3",CC1=C(C(C(=C(N1)C)C(=O)OCC2CCCO2)C3=CC=CC=C3[N+](=O)[O-])C(=O)OC,GGVUNNUOJDGCBK-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
65998,Lubeluzole,433.5,C22H25F2N3O2S,"InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1",CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3,OZFSWVOEXHGDES-INIZCTEOSA-N,11,4.7,1,NA,NA,NA,NA,3,NA,NA,72,NA,NA,NA,NA,217,NA,NA,2,4
65999,Telmisartan,514.6,C33H30N4O2,"InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)",CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,RMMXLENWKUUMAY-UHFFFAOYSA-N,16,6.9,32,19,NA,8,NA,13,3,NA,1640,974,NA,410,NA,666,154,NA,5,75
66021,"1,2,3-Propanetriol, diacetate",176.17,C7H12O5,"InChI=1S/C7H12O5/c1-5(9)11-4-7(3-8)12-6(2)10/h7-8H,3-4H2,1-2H3",CC(=O)OCC(CO)OC(=O)C,UXDDRFCJKNROTO-UHFFFAOYSA-N,11,-0.3,4,2,NA,1,NA,NA,NA,NA,250,125,NA,63,NA,NA,NA,NA,3,7
66028,N-Benzylaniline,183.25,C13H13N,"InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2",C1=CC=C(C=C1)CNC2=CC=CC=C2,GTWJETSWSUWSEJ-UHFFFAOYSA-N,9,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
66032,1-Piperidinepropanol,143.23,C8H17NO,"InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2",C1CCN(CC1)CCCO,PLRXAFVBCHEMGD-UHFFFAOYSA-N,7,0.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
66048,1-Methylpiperidin-4-ol,115.17,C6H13NO,"InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3",CN1CCC(CC1)O,BAUWRHPMUVYFOD-UHFFFAOYSA-N,8,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
66051,Performic acid,62.025,CH2O3,"InChI=1S/CH2O3/c2-1-4-3/h1,3H",C(=O)OO,SCKXCAADGDQQCS-UHFFFAOYSA-N,8,-0.4,5,NA,NA,NA,NA,NA,NA,NA,370,NA,NA,NA,NA,NA,NA,NA,1,5
66053,"N,N-Dimethylethylenediamine",88.15,C4H12N2,"InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3",CN(C)CCN,DILRJUIACXKSQE-UHFFFAOYSA-N,8,-0.7,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
66065,Bergenin,328.27,C14H16O9,"InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1",COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O,YWJXCIXBAKGUKZ-HJJNZUOJSA-N,11,-1,3,NA,1,1,NA,3,NA,NA,208,NA,69,69,NA,208,NA,NA,4,8
66111,Trimethylsilylacetylene,98.22,C5H10Si,"InChI=1S/C5H10Si/c1-5-6(2,3)4/h1H,2-4H3",C[Si](C)(C)C#C,CWMFRHBXRUITQE-UHFFFAOYSA-N,7,NULL,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
66141,N-Acetyl-L-proline,157.17,C7H11NO3,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1",CC(=O)N1CCC[C@H]1C(=O)O,GNMSLDIYJOSUSW-LURJTMIESA-N,9,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
66144,Ethyl bromopyruvate,195.01,C5H7BrO3,"InChI=1S/C5H7BrO3/c1-2-9-5(8)4(7)3-6/h2-3H2,1H3",CCOC(=O)C(=O)CBr,VICYTAYPKBLQFB-UHFFFAOYSA-N,9,1.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
66184,Lumiflavin,256.26,C13H12N4O2,"InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)",CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C,KPDQZGKJTJRBGU-UHFFFAOYSA-N,9,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
66249,Cortivazol,530.7,C32H38N2O5,"InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3C=C(C4=CC5=C(C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)C=NN5C6=CC=CC=C6)C,RKHQGWMMUURILY-UHRZLXHJSA-N,11,3.9,5,9,NA,1,NA,7,NA,NA,255,459,NA,51,NA,357,NA,NA,4,22
66265,Dexfenfluramine,231.26,C12H16F3N,"InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1",CCN[C@@H](C)CC1=CC(=CC=C1)C(F)(F)F,DBGIVFWFUFKIQN-VIFPVBQESA-N,14,3.4,1,NA,NA,2,NA,5,NA,NA,58,NA,NA,116,NA,289,NA,NA,3,8
66289,Dimethyl cyanocarbonimidodithioate,146.2,C4H6N2S2,InChI=1S/C4H6N2S2/c1-7-4(8-2)6-3-5/h1-2H3,CSC(=NC#N)SC,IULFXBLVJIPESI-UHFFFAOYSA-N,7,1.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
66414,2-Methoxyestradiol,302.4,C19H26O3,"InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)OC)O,CQOQDQWUFQDJMK-SSTWWWIQSA-N,15,4,NA,NA,NA,1,NA,5,NA,NA,NA,NA,NA,57,NA,285,NA,NA,2,6
66417,16-Ketoestradiol,286.4,C18H22O3,"InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)[C@@H]2O)CCC4=C3C=CC(=C4)O,KJDGFQJCHFJTRH-YONAWACDSA-N,8,2.9,28,NA,NA,6,NA,32,3,1,1437,NA,NA,308,NA,1642,154,51,5,70
66420,17beta-Estradiol benzoate,376.5,C25H28O3,"InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CCC5=C3C=CC(=C5)O,AAGOOGMSOHOVSE-BZDYCCQFSA-N,5,6.2,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
66475,"3,4,9,10-Perylenetetracarboxylic Diimide",390.3,C24H10N2O4,"InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)",C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O,KJOLVZJFMDVPGB-UHFFFAOYSA-N,7,3.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
66491,"1,8-Naphthalimide",197.19,C12H7NO2,"InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)",C1=CC2=C3C(=C1)C(=O)NC(=O)C3=CC=C2,XJHABGPPCLHLLV-UHFFFAOYSA-N,11,1.7,3,NA,NA,NA,NA,2,1,NA,188,NA,NA,NA,NA,125,63,NA,3,6
66595,7-Ethoxy-4-methylcoumarin,204.22,C12H12O3,"InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3",CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C,NKRISXMDKXBVRJ-UHFFFAOYSA-N,8,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
66628,"2,3-Pyrazinedicarboxylic acid",168.11,C6H4N2O4,"InChI=1S/C6H4N2O4/c9-5(10)3-4(6(11)12)8-2-1-7-3/h1-2H,(H,9,10)(H,11,12)",C1=CN=C(C(=N1)C(=O)O)C(=O)O,ZUCRGHABDDWQPY-UHFFFAOYSA-N,7,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
66637,"3,5-Dihydroxy-2-naphthoic acid",204.18,C11H8O4,"InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)",C1=CC2=CC(=C(C=C2C(=C1)O)O)C(=O)O,YELLAPKUWRTITI-UHFFFAOYSA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
66644,Salicylhydroxamic acid,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)",C1=CC=C(C(=C1)C(=O)NO)O,HBROZNQEVUILML-UHFFFAOYSA-N,14,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
66693,"Methanesulfonamide, N-[2-[(4-amino-3-methylphenyl)ethylamino]ethyl]-",271.38,C12H21N3O2S,"InChI=1S/C12H21N3O2S/c1-4-15(8-7-14-18(3,16)17)11-5-6-12(13)10(2)9-11/h5-6,9,14H,4,7-8,13H2,1-3H3",CCN(CCNS(=O)(=O)C)C1=CC(=C(C=C1)N)C,NPKFETRYYSUTEC-UHFFFAOYSA-N,9,1.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,140,NA,NA,2,3
66706,Thiochrome,262.33,C12H14N4OS,"InChI=1S/C12H14N4OS/c1-7-10(3-4-17)18-12-15-11-9(6-16(7)12)5-13-8(2)14-11/h5,17H,3-4,6H2,1-2H3",CC1=C(SC2=NC3=NC(=NC=C3CN12)C)CCO,GTQXMAIXVFLYKF-UHFFFAOYSA-N,9,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
66827,Phenylboronic acid,121.93,C6H7BO2,"InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H",B(C1=CC=CC=C1)(O)O,HXITXNWTGFUOAU-UHFFFAOYSA-N,13,NULL,4,NA,NA,4,NA,3,NA,NA,301,NA,NA,243,NA,183,NA,NA,3,11
66868,Porphyrin,310.4,C20H14N4,"InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H",C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2,JZRYQZJSTWVBBD-UHFFFAOYSA-N,8,3.9,27,4,2,14,NA,27,1,NA,1238,183,92,642,NA,1238,46,NA,6,75
66936,"Dodecanoic acid, 26-hydroxy-3,6,9,12,15,18,21,24-octaoxahexacos-1-yl ester",596.8,C30H60O11,"InChI=1S/C30H60O11/c1-2-3-4-5-6-7-8-9-10-11-30(32)41-29-28-40-27-26-39-25-24-38-23-22-37-21-20-36-19-18-35-17-16-34-15-14-33-13-12-31/h31H,2-29H2,1H3",CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO,FGGVRPFJBBRZFG-UHFFFAOYSA-N,6,3.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
66951,Diethyl oxalacetate,188.18,C8H12O5,"InChI=1S/C8H12O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h3-5H2,1-2H3",CCOC(=O)CC(=O)C(=O)OCC,JDXYSCUOABNLIR-UHFFFAOYSA-N,5,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
66962,2-Pyrazoline,70.09,C3H6N2,"InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2",C1CNN=C1,MCGBIXXDQFWVDW-UHFFFAOYSA-N,9,-0.2,6,1,1,3,NA,2,NA,NA,460,77,77,230,NA,153,NA,NA,5,13
67069,N-Methylanthranilic acid,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)",CNC1=CC=CC=C1C(=O)O,WVMBPWMAQDVZCM-UHFFFAOYSA-N,11,2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,1,1
67171,Acetamidine,58.08,C2H6N2,"InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)",CC(=N)N,OQLZINXFSUDMHM-UHFFFAOYSA-N,5,-0.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
67184,N-Bromosuccinimide,177.98,C4H4BrNO2,InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2,C1CC(=O)N(C1=O)Br,PCLIMKBDDGJMGD-UHFFFAOYSA-N,12,-0.1,3,1,NA,2,NA,3,NA,NA,174,58,NA,116,NA,174,NA,NA,4,9
67222,Benz[cd]indol-2(1H)-one,169.18,C11H7NO,"InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13)",C1=CC2=C3C(=C1)C(=O)NC3=CC=C2,GPYLCFQEKPUWLD-UHFFFAOYSA-N,10,2.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
67254,J Acid urea,504.5,C21H16N2O9S2,"InChI=1S/C21H16N2O9S2/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32)",C1=CC2=C(C=C(C=C2C=C1NC(=O)NC3=CC4=CC(=CC(=C4C=C3)O)S(=O)(=O)O)S(=O)(=O)O)O,PCGISRHGYLRXSR-UHFFFAOYSA-N,11,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,79,NA,NA,2,2
67268,"Benzoic acid, 2-[[[(2-hydroxy-5-sulfophenyl)azo]phenylmethylene]hydrazino]-",440.4,C20H16N4O6S,"InChI=1S/C20H16N4O6S/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27/h1-12,22,25H,(H,26,27)(H,28,29,30)",C1=CC=C(C=C1)C(=NNC2=C(C=CC(=C2)S(=O)(=O)O)O)N=NC3=CC=CC=C3C(=O)O,OWQUYBAASOSGNO-UHFFFAOYSA-N,6,3.7,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
67278,Phenoxazine,183.21,C12H9NO,"InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H",C1=CC=C2C(=C1)NC3=CC=CC=C3O2,TZMSYXZUNZXBOL-UHFFFAOYSA-N,8,3.9,5,1,NA,3,NA,2,NA,NA,363,73,NA,218,NA,145,NA,NA,4,11
67284,"1,2,4-Trimethoxybenzene",168.19,C9H12O3,"InChI=1S/C9H12O3/c1-10-7-4-5-8(11-2)9(6-7)12-3/h4-6H,1-3H3",COC1=CC(=C(C=C1)OC)OC,AGIQIOSHSMJYJP-UHFFFAOYSA-N,10,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
67322,"N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine",236.31,C10H24N2O4,"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2",C(CN(CCO)CCO)N(CCO)CCO,BYACHAOCSIPLCM-UHFFFAOYSA-N,9,-2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
67324,"N,N'-Diacetyl-1,4-phenylenediamine",192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)",CC(=O)NC1=CC=C(C=C1)NC(=O)C,KVEDKKLZCJBVNP-UHFFFAOYSA-N,7,0.8,2,NA,NA,NA,NA,2,NA,NA,182,NA,NA,NA,NA,182,NA,NA,2,4
67326,4-Fluorobenzylamine,125.14,C7H8FN,"InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2",C1=CC(=CC=C1CN)F,IIFVWLUQBAIPMJ-UHFFFAOYSA-N,11,1.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
67361,Ethylmercurithiosalicylic acid,382.83,C9H10HgO2S,"InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1",CC[Hg]SC1=CC=CC=C1C(=O)O,HXQVQGWHFRNKMS-UHFFFAOYSA-M,7,NULL,1,NA,1,1,NA,5,NA,NA,55,NA,55,55,NA,277,NA,NA,4,8
67422,"N,N'-Diphenylethylenediamine",212.29,C14H16N2,"InChI=1S/C14H16N2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2",C1=CC=C(C=C1)NCCNC2=CC=CC=C2,NOUUUQMKVOUUNR-UHFFFAOYSA-N,10,3.6,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
67425,Gallamine,423.6,C24H45N3O3,"InChI=1S/C24H45N3O3/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6/h13-15H,7-12,16-21H2,1-6H3",CCN(CC)CCOC1=C(C(=CC=C1)OCCN(CC)CC)OCCN(CC)CC,ICLWTJIMXVISSR-UHFFFAOYSA-N,5,4.1,7,NA,NA,1,NA,3,1,NA,423,NA,NA,60,NA,181,60,NA,4,12
67427,N-Acetyl-L-arginine,216.24,C8H16N4O3,"InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)/t6-/m0/s1",CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,SNEIUMQYRCDYCH-LURJTMIESA-N,7,-1.7,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
67431,"2,4-Diaminopyrimidine",110.12,C4H6N4,"InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)",C1=CN=C(N=C1N)N,YAAWASYJIRZXSZ-UHFFFAOYSA-N,8,-0.5,4,NA,NA,1,NA,2,NA,NA,278,NA,NA,69,NA,139,NA,NA,3,7
67472,"4,7-Phenanthroline",180.2,C12H8N2,InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H,C1=CC2=C(C=CC3=C2C=CC=N3)N=C1,DATYUTWESAKQQM-UHFFFAOYSA-N,9,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
67473,"1,7-Phenanthroline",180.2,C12H8N2,InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H,C1=CC2=C(C3=C(C=C2)N=CC=C3)N=C1,OZKOMUDCMCEDTM-UHFFFAOYSA-N,10,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
67478,"1H-Phenanthro[9,10-d]imidazole",218.25,C15H10N2,"InChI=1S/C15H10N2/c1-3-7-12-10(5-1)11-6-2-4-8-13(11)15-14(12)16-9-17-15/h1-9H,(H,16,17)",C1=CC=C2C(=C1)C3=CC=CC=C3C4=C2NC=N4,WRQHNSKKYGHTLO-UHFFFAOYSA-N,6,3.1,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
67495,Thioxanthene,198.29,C13H10S,"InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2",C1C2=CC=CC=C2SC3=CC=CC=C31,PQJUJGAVDBINPI-UHFFFAOYSA-N,8,3.9,1,NA,NA,2,NA,1,3,NA,72,NA,NA,144,NA,72,216,NA,4,7
67496,"10H-Pyrido(3,2-b)(1,4)benzothiazine",200.26,C11H8N2S,"InChI=1S/C11H8N2S/c1-2-5-9-8(4-1)13-11-10(14-9)6-3-7-12-11/h1-7H,(H,12,13)",C1=CC=C2C(=C1)NC3=C(S2)C=CC=N3,UKDZROJJLPDLDO-UHFFFAOYSA-N,7,2.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
67499,"1h-Pyrazolo[3,4-d]pyrimidine",120.11,C5H4N4,"InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)",C1=C2C=NNC2=NC=N1,QUKPALAWEPMWOS-UHFFFAOYSA-N,5,0.2,1,NA,NA,3,NA,2,NA,NA,70,NA,NA,209,NA,140,NA,NA,3,6
67503,"2,1,3-Benzoselenadiazole",183.08,C6H4N2Se,InChI=1S/C6H4N2Se/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,C1=CC2=N[Se]N=C2C=C1,AYTPIVIDHMVGSX-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
67504,4-Azabenzimidazole,119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9)",C1=CC2=C(N=C1)N=CN2,GAMYYCRTACQSBR-UHFFFAOYSA-N,7,0.3,9,2,NA,3,NA,7,2,NA,571,127,NA,190,NA,444,127,NA,5,23
67505,"1,2,3-Benzothiadiazole",136.18,C6H4N2S,InChI=1S/C6H4N2S/c1-2-4-6-5(3-1)7-8-9-6/h1-4H,C1=CC=C2C(=C1)N=NS2,FNQJDLTXOVEEFB-UHFFFAOYSA-N,8,1.9,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
67510,Bicyclo[3.1.0]hexane,82.14,C6H10,"InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2",C1CC2CC2C1,JAPMJSVZDUYFKL-UHFFFAOYSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
67515,Isothiazole,85.13,C3H3NS,InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H,C1=CSN=C1,ZLTPDFXIESTBQG-UHFFFAOYSA-N,7,1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
67516,"1H-1,2,3-Triazole",69.07,C2H3N3,"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)",C1=NNN=C1,QWENRTYMTSOGBR-UHFFFAOYSA-N,10,-0.3,24,1,NA,3,NA,11,NA,NA,1282,53,NA,160,NA,587,NA,NA,4,39
67517,Furazan,70.05,C2H2N2O,InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H,C1=NON=C1,JKFAIQOWCVVSKC-UHFFFAOYSA-N,6,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
67519,1H-Tetrazole,70.05,CH2N4,"InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)",C1=NNN=N1,KJUGUADJHNHALS-UHFFFAOYSA-N,8,-0.5,13,1,NA,6,NA,26,1,NA,810,48,NA,288,NA,1248,48,NA,5,47
67520,"1,2,4-Triazine",81.08,C3H3N3,InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H,C1=CN=NC=N1,FYADHXFMURLYQI-UHFFFAOYSA-N,4,-0.8,4,NA,NA,1,NA,3,NA,NA,301,NA,NA,75,NA,226,NA,NA,3,8
67534,Depramine,278.4,C19H22N2,"InChI=1S/C19H22N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-13H,7,14-15H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2C=CC3=CC=CC=C31,AFBYHZACPPSJKD-UHFFFAOYSA-N,8,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
67580,"Pyrido[2,3-b]pyrazine",131.13,C7H5N3,InChI=1S/C7H5N3/c1-2-6-7(9-3-1)10-5-4-8-6/h1-5H,C1=CC2=NC=CN=C2N=C1,YEYHFKBVNARCNE-UHFFFAOYSA-N,8,0,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
67598,"1,5-Difluoro-2,4-dinitrobenzene",204.09,C6H2F2N2O4,InChI=1S/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,C1=C(C(=CC(=C1[N+](=O)[O-])F)F)[N+](=O)[O-],VILFTWLXLYIEMV-UHFFFAOYSA-N,10,1.8,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
67643,Heptafluorobutyric anhydride,410.06,C8F14O3,"InChI=1S/C8F14O3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22",C(=O)(C(C(C(F)(F)F)(F)F)(F)F)OC(=O)C(C(C(F)(F)F)(F)F)(F)F,UFFSXJKVKBQEHC-UHFFFAOYSA-N,8,4.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,73,NA,NA,73,NA,2,2
67678,L-Cystine,240.3,C6H12N2O4S2,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,LEVWYRKDKASIDU-IMJSIDKUSA-N,15,-6.3,32,5,5,37,NA,95,10,NA,1483,232,232,1715,NA,4402,463,NA,6,184
67701,3-Guanidinopropionic acid,131.13,C4H9N3O2,"InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)",C(CN=C(N)N)C(=O)O,KMXXSJLYVJEBHI-UHFFFAOYSA-N,9,-1.8,NA,NA,2,1,NA,2,NA,NA,NA,NA,141,70,NA,141,NA,NA,3,5
67717,Trifluoroacetamide,113.04,C2H2F3NO,"InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)",C(=O)(C(F)(F)F)N,NRKYWOKHZRQRJR-UHFFFAOYSA-N,8,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
67734,Perfluorohexanesulfonic acid,400.12,C6HF13O3S,"InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)",C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,QZHDEAJFRJCDMF-UHFFFAOYSA-N,11,3.7,1,1,NA,1,NA,2,NA,NA,64,69,NA,69,NA,138,NA,NA,4,5
67742,Pentafluoropropionic anhydride,310.05,C6F10O3,"InChI=1S/C6F10O3/c7-3(8,5(11,12)13)1(17)19-2(18)4(9,10)6(14,15)16",C(=O)(C(C(F)(F)F)(F)F)OC(=O)C(C(F)(F)F)(F)F,XETRHNFRKCNWAJ-UHFFFAOYSA-N,8,3.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,1,1
67756,"2H-1,2,4-Benzothiadiazine-1,1-dioxide",182.2,C7H6N2O2S,"InChI=1S/C7H6N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-5H,(H,8,9)",C1=CC=C2C(=C1)NC=NS2(=O)=O,BBNGVMNBBLPZIR-UHFFFAOYSA-N,9,0.2,4,NA,NA,1,NA,1,NA,NA,329,NA,NA,82,NA,82,NA,NA,3,6
67821,Perfluorononanoic acid,464.08,C9HF17O2,"InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)",C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,UZUFPBIDKMEQEQ-UHFFFAOYSA-N,13,5.6,4,1,NA,NA,NA,NA,NA,NA,246,61,NA,NA,NA,NA,NA,NA,2,5
67923,"2,2,3,3,4,4,4-Heptafluorobutyl acrylate",254.1,C7H5F7O2,"InChI=1S/C7H5F7O2/c1-2-4(15)16-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2",C=CC(=O)OCC(C(C(F)(F)F)(F)F)(F)F,PLXOUIVCSUBZIX-UHFFFAOYSA-N,6,3.2,1,NA,1,1,NA,1,NA,NA,96,NA,96,96,NA,96,NA,NA,4,4
67949,Decafluorobiphenyl,334.11,C12F10,InChI=1S/C12F10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16,C1(=C(C(=C(C(=C1F)F)F)F)F)C2=C(C(=C(C(=C2F)F)F)F)F,ONUFSRWQCKNVSL-UHFFFAOYSA-N,7,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
67955,6-Methyladenine,149.15,C6H7N5,"InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11)",CNC1=NC=NC2=C1NC=N2,CKOMXBHMKXXTNW-UHFFFAOYSA-N,11,0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
67970,2-Fluorobenzaldehyde,124.11,C7H5FO,InChI=1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H,C1=CC=C(C(=C1)C=O)F,ZWDVQMVZZYIAHO-UHFFFAOYSA-N,9,1.8,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
67973,Deuteroporphyrin,510.6,C30H30N4O4,"InChI=1S/C30H30N4O4/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20/h9-14,31-32H,5-8H2,1-4H3,(H,35,36)(H,37,38)",CC1=CC2=CC3=C(C=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C,VAJVGAQAYOAJQI-UHFFFAOYSA-N,6,3.1,2,1,NA,NA,NA,3,NA,NA,173,87,NA,NA,NA,224,NA,NA,3,6
68069,Julolidine,173.25,C12H15N,"InChI=1S/C12H15N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13/h1,4-5H,2-3,6-9H2",C1CC2=C3C(=CC=C2)CCCN3C1,DZFWNZJKBJOGFQ-UHFFFAOYSA-N,8,2.8,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
68071,Pinocembrin,256.25,C15H12O4,"InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1",C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3,URFCJEUYXNAHFI-ZDUSSCGKSA-N,13,2.7,7,NA,NA,4,NA,9,NA,NA,453,NA,NA,259,NA,583,NA,NA,3,20
68073,"2',4',6'-Trihydroxyacetophenone",168.15,C8H8O4,"InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3",CC(=O)C1=C(C=C(C=C1O)O)O,XLEYFDVVXLMULC-UHFFFAOYSA-N,12,1.1,1,NA,NA,NA,NA,2,NA,NA,71,NA,NA,NA,NA,142,NA,NA,2,3
68077,Tangeretin,372.4,C20H20O7,"InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC,ULSUXBXHSYSGDT-UHFFFAOYSA-N,15,3,5,4,NA,6,NA,12,NA,NA,326,261,NA,391,NA,783,NA,NA,4,27
68082,Isobergapten,216.19,C12H8O4,"InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3",COC1=C2C=CC(=O)OC2=C3C=COC3=C1,AJSPSRWWZBBIOR-UHFFFAOYSA-N,10,2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
68085,Dictamnine,199.2,C12H9NO2,"InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3",COC1=C2C=COC2=NC3=CC=CC=C31,WIONIXOBNMDJFJ-UHFFFAOYSA-N,9,2.7,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
68094,Harmol,198.22,C12H10N2O,"InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3",CC1=C2C(=C3C=CC(=O)C=C3N2)C=CN1,LBBJNGFCXDOYMQ-UHFFFAOYSA-N,9,0.7,5,NA,NA,4,NA,2,1,NA,384,NA,NA,307,NA,154,77,NA,4,12
68108,Isocoumarin,146.14,C9H6O2,InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,C1=CC=C2C(=C1)C=COC2=O,IQZZFVDIZRWADY-UHFFFAOYSA-N,8,1.9,4,NA,NA,NA,NA,1,NA,NA,274,NA,NA,NA,NA,68,NA,NA,2,5
68110,4-Chromanone,148.16,C9H8O2,"InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2",C1COC2=CC=CC=C2C1=O,MSTDXOZUKAQDRL-UHFFFAOYSA-N,10,1.4,3,1,NA,3,NA,5,NA,NA,220,73,NA,220,NA,366,NA,NA,4,12
68112,5-Hydroxyflavone,238.24,C15H10O3,"InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H",C1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC=C3O2)O,IYBLVRRCNVHZQJ-UHFFFAOYSA-N,12,2.5,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
68120,"2,2'-Bithiophene",166.3,C8H6S2,InChI=1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H,C1=CSC(=C1)C2=CC=CS2,OHZAHWOAMVVGEL-UHFFFAOYSA-N,7,3,2,NA,NA,NA,NA,1,NA,NA,156,NA,NA,NA,NA,78,NA,NA,2,3
68129,3-Hydroxy-4H-pyran-4-one,112.08,C5H4O3,"InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H",C1=COC=C(C1=O)O,VEYIMQVTPXPUHA-UHFFFAOYSA-N,9,0,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
68139,5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid,156.09,C6H4O5,"InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)",C1=C(OC=C(C1=O)O)C(=O)O,UUUICOMMFFTCHS-UHFFFAOYSA-N,7,-0.3,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
68144,Phenylacetylglycine,193.2,C10H11NO3,"InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)",C1=CC=C(C=C1)CC(=O)NCC(=O)O,UTYVDVLMYQPLQB-UHFFFAOYSA-N,9,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
68146,3-Pentadecylphenol,304.5,C21H36O,"InChI=1S/C21H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h15,17-19,22H,2-14,16H2,1H3",CCCCCCCCCCCCCCCC1=CC(=CC=C1)O,PTFIPECGHSYQNR-UHFFFAOYSA-N,10,9.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
68152,3-Hydroxypropionic acid,90.08,C3H6O3,"InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)",C(CO)C(=O)O,ALRHLSYJTWAHJZ-UHFFFAOYSA-N,9,-1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
68153,3(2H)-Pyridazinone,96.09,C4H4N2O,"InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)",C1=CC(=O)NN=C1,AAILEWXSEQLMNI-UHFFFAOYSA-N,8,-0.7,4,NA,NA,NA,NA,2,NA,NA,272,NA,NA,NA,NA,136,NA,NA,2,6
68154,2H-Pyran-2-one,96.08,C5H4O2,InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H,C1=CC(=O)OC=C1,ZPSJGADGUYYRKE-UHFFFAOYSA-N,8,0.8,2,NA,1,1,NA,3,1,NA,132,NA,66,66,NA,198,66,NA,5,8
68156,Imidazoline,70.09,C3H6N2,"InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)",C1CN=CN1,MTNDZQHUAFNZQY-UHFFFAOYSA-N,6,-0.8,15,3,2,9,NA,16,2,NA,857,171,114,514,NA,914,114,NA,6,47
68157,Oxazoline,71.08,C3H5NO,"InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2",C1COC=N1,IMSODMZESSGVBE-UHFFFAOYSA-N,8,-0.2,1,NA,NA,1,NA,2,NA,NA,66,NA,NA,66,NA,132,NA,NA,3,4
68161,1-Piperideine,83.13,C5H9N,"InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2",C1CCN=CC1,DWKUKQRKVCMOLP-UHFFFAOYSA-N,7,0.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
68163,Homopiperazine,100.16,C5H12N2,"InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2",C1CNCCNC1,FQUYSHZXSKYCSY-UHFFFAOYSA-N,8,-0.5,2,NA,NA,1,NA,1,NA,NA,152,NA,NA,76,NA,76,NA,NA,3,4
68171,1-Hexacosanol,382.7,C26H54O,"InChI=1S/C26H54O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27/h27H,2-26H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCO,IRHTZOCLLONTOC-UHFFFAOYSA-N,8,12.7,2,NA,NA,2,NA,2,NA,NA,158,NA,NA,158,NA,158,NA,NA,3,6
68184,12a-Hydroxyrotenone,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1",CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC,JFVKWCYZKMUTLH-AYPBNUJASA-N,11,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
68205,Fluorescin,334.3,C20H14O5,"InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)",C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=C2C=CC(=C4)O)C(=O)O,MURGITYSBWUQTI-UHFFFAOYSA-N,10,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
68208,"3,8-Diamino-5-methyl-6-phenylphenanthridinium",300.4,C20H18N3,"InChI=1S/C20H17N3/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13/h2-12,22H,21H2,1H3/p+1",C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N,MRYUEHRAIMRPNB-UHFFFAOYSA-O,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
68221,Flindersiamine,273.24,C14H11NO5,"InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3",COC1=C2C=COC2=NC3=C(C4=C(C=C31)OCO4)OC,IMJCEVWDXKCHOI-UHFFFAOYSA-N,6,2.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
68223,Fenethazine,270.4,C16H18N2S,"InChI=1S/C16H18N2S/c1-17(2)11-12-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10H,11-12H2,1-2H3",CN(C)CCN1C2=CC=CC=C2SC3=CC=CC=C31,PFAXACNYGZVKMX-UHFFFAOYSA-N,9,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
68228,1-(3-Methylbutyl)-4-[[1-(3-methylbutyl)quinolin-4(1H)-ylidene]methyl]quinolinium,411.6,C29H35N2,"InChI=1S/C29H35N2/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3/q+1",CC(C)CCN1C=CC(=CC2=CC=[N+](C3=CC=CC=C23)CCC(C)C)C4=CC=CC=C41,OPYVFVSPWOXGSM-UHFFFAOYSA-N,0,7.8,20,2,1,7,NA,9,1,NA,1148,115,57,402,NA,517,57,NA,6,40
68232,Maculine,243.21,C13H9NO4,"InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3",COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4,VPNYHHBCMOYPCJ-UHFFFAOYSA-N,6,2.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
68250,"2,4-Dinitrobenzaldehyde",196.12,C7H4N2O5,InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H,C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C=O,ZILXIZUBLXVYPI-UHFFFAOYSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
68255,2-Aminobenzaldehyde,121.14,C7H7NO,"InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2",C1=CC=C(C(=C1)C=O)N,FXWFZIRWWNPPOV-UHFFFAOYSA-N,9,1.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
68261,Deoxyvasicinone,186.21,C11H10N2O,"InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2",C1CC2=NC3=CC=CC=C3C(=O)N2C1,VARHXCYGZKSOOO-UHFFFAOYSA-N,9,0.9,7,NA,NA,NA,NA,NA,NA,NA,593,NA,NA,NA,NA,NA,NA,NA,1,7
68263,"1,1'-Carbonyldiimidazole",162.15,C7H6N4O,InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H,C1=CN(C=N1)C(=O)N2C=CN=C2,PFKFTWBEEFSNDU-UHFFFAOYSA-N,8,-0.2,4,2,NA,3,NA,2,NA,NA,209,104,NA,157,NA,104,NA,NA,4,11
68276,3-(Dimethylamino)-7-(methylamino)phenothiazin-5-ium,270.4,C15H16N3S,"InChI=1S/C15H15N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-9H,1-3H3/p+1",CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2,KKGWEPLBCABCDN-UHFFFAOYSA-O,3,2.1,11,3,NA,1,NA,4,NA,NA,795,217,NA,72,NA,289,NA,NA,4,19
68278,7-Methyliminophenothiazin-3-amine,241.31,C13H11N3S,"InChI=1S/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3",CN=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1,QFYWEMZCVYRHJE-UHFFFAOYSA-N,1,1.5,2,NA,NA,1,NA,2,NA,NA,179,NA,NA,90,NA,179,NA,NA,3,5
68279,"1,1'-Bipiperidine",168.28,C10H20N2,InChI=1S/C10H20N2/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H2,C1CCN(CC1)N2CCCCC2,QFDISQIDKZUABE-UHFFFAOYSA-N,5,2.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
68284,Benzoyl isothiocyanate,163.2,C8H5NOS,InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H,C1=CC=C(C=C1)C(=O)N=C=S,CPEKAXYCDKETEN-UHFFFAOYSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
68289,Sesamol,138.12,C7H6O3,"InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2",C1OC2=C(O1)C=C(C=C2)O,LUSZGTFNYDARNI-UHFFFAOYSA-N,15,1.2,6,2,3,4,NA,10,NA,NA,398,133,199,266,NA,664,NA,NA,5,25
68296,"3H-1,2-Dithiole-3-thione",134.3,C3H2S3,InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H,C1=CSSC1=S,LZENMJMJWQSSNJ-UHFFFAOYSA-N,9,1.2,3,1,NA,5,NA,10,1,NA,209,70,NA,349,NA,697,70,NA,5,20
68297,2-Aminodiphenylamine,184.24,C12H12N2,"InChI=1S/C12H12N2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,13H2",C1=CC=C(C=C1)NC2=CC=CC=C2N,NFCPRRWCTNLGSN-UHFFFAOYSA-N,10,2.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
68302,Dichlorophenarsine,253.94,C6H6AsCl2NO,"InChI=1S/C6H6AsCl2NO/c8-7(9)4-1-2-6(11)5(10)3-4/h1-3,11H,10H2",C1=CC(=C(C=C1[As](Cl)Cl)N)O,GCFPPDBNEBHYGT-UHFFFAOYSA-N,4,NULL,3,NA,NA,NA,NA,3,NA,NA,195,NA,NA,NA,NA,195,NA,NA,2,6
68340,Taurocyamine,167.19,C3H9N3O3S,"InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9)",C(CS(=O)(=O)O)N=C(N)N,JKLRIMRKZBSSED-UHFFFAOYSA-N,9,-2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
68352,alpha-Methylene-gamma-butyrolactone,98.1,C5H6O2,InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2,C=C1CCOC1=O,GSLDEZOOOSBFGP-UHFFFAOYSA-N,9,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
68368,Nebularine,252.23,C10H12N4O4,"InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1",C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,MRWXACSTFXYYMV-FDDDBJFASA-N,13,-0.7,8,2,2,11,NA,17,1,NA,459,115,115,631,NA,976,57,NA,6,41
68374,7-Methylxanthine,166.14,C6H6N4O2,"InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)",CN1C=NC2=C1C(=O)NC(=O)N2,PFWLFWPASULGAN-UHFFFAOYSA-N,12,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
68382,2-Coumaranone,134.13,C8H6O2,"InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2",C1C2=CC=CC=C2OC1=O,ACZGCWSMSTYWDQ-UHFFFAOYSA-N,10,1.3,2,NA,NA,1,NA,1,NA,NA,156,NA,NA,78,NA,78,NA,NA,3,4
68401,2-Hydroxypyrimidine,96.09,C4H4N2O,"InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",C1=CNC(=O)N=C1,VTGOHKSTWXHQJK-UHFFFAOYSA-N,9,-1.8,4,NA,NA,2,NA,4,NA,NA,257,NA,NA,128,NA,257,NA,NA,3,10
68406,1-Octacosanol,410.8,C28H58O,"InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCO,CNNRPFQICPFDPO-UHFFFAOYSA-N,11,13.8,1,NA,NA,3,NA,1,3,NA,74,NA,NA,223,NA,74,223,NA,4,8
68476,4-Aminoquinoline,144.17,C9H8N2,"InChI=1S/C9H8N2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H2,10,11)",C1=CC=C2C(=C1)C(=CC=N2)N,FQYRLEXKXQRZDH-UHFFFAOYSA-N,9,1.6,8,1,NA,NA,NA,2,NA,NA,511,64,NA,NA,NA,128,NA,NA,3,11
68555,Ibopamine,307.4,C17H25NO4,"InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3",CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C,WDKXLLJDNUBYCY-UHFFFAOYSA-N,9,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
68570,Alfatradiol,272.4,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O,VOXZDWNPVJITMN-SFFUCWETSA-N,13,4,35,NA,1,16,NA,29,2,NA,2221,NA,63,1015,NA,1840,127,NA,5,83
68602,Medetomidine,200.28,C13H16N2,"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)",CC1=C(C(=CC=C1)C(C)C2=CN=CN2)C,CUHVIMMYOGQXCV-UHFFFAOYSA-N,12,3.1,2,1,NA,1,NA,3,NA,NA,116,58,NA,58,NA,174,NA,NA,4,7
68604,Setoperone,401.5,C21H24FN3O2S,"InChI=1S/C21H24FN3O2S/c1-14-18(20(27)25-12-13-28-21(25)23-14)8-11-24-9-6-16(7-10-24)19(26)15-2-4-17(22)5-3-15/h2-5,16H,6-13H2,1H3",CC1=C(C(=O)N2CCSC2=N1)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F,RBGAHDDQSRBDOG-UHFFFAOYSA-N,10,2.8,1,1,NA,2,NA,NA,NA,NA,74,74,NA,149,NA,NA,NA,NA,3,4
68607,"(6R,7R)-7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/t13-,17-/m1/s1",C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-CXAGYDPISA-O,3,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
68614,Fluorodeoxyglucose F18,181.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1/i7-1",C([C@H]([C@H]([C@@H]([C@H](C=O)[18F])O)O)O)O,AOYNUTHNTBLRMT-MXWOLSILSA-N,9,-2.4,261,164,11,69,4,103,21,22,11333,7121,478,2996,174,4472,912,955,8,655
68616,"2-(3,4-Dichlorophenyl)-N-methyl-N-[(2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide",369.3,C19H26Cl2N2O,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17?,18-/m1/s1",CN(C1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl,VQLPLYSROCPWFF-QRWMCTBCSA-N,5,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
68617,Sertraline,306.2,C17H17Cl2N,"InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1",CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,VGKDLMBJGBXTGI-SJCJKPOMSA-N,16,4.8,67,74,18,38,3,26,25,4,3150,3480,846,1787,141,1223,1176,188,8,255
68634,Oxiperomide,337.4,C20H23N3O2,"InChI=1S/C20H23N3O2/c24-20-21-18-8-4-5-9-19(18)23(20)16-10-12-22(13-11-16)14-15-25-17-6-2-1-3-7-17/h1-9,16H,10-15H2,(H,21,24)",C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCOC4=CC=CC=C4,NVDBBGBUTKLRSN-UHFFFAOYSA-N,9,3.6,NA,NA,NA,1,1,NA,2,NA,NA,NA,NA,84,84,NA,167,NA,3,4
68667,"[(1R,3R,5R)-6,6,9-Trimethyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate",405.6,C21H27NO3S2,"InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3/t14-,15-,16-/m1/s1",CC1(CC[C@@H]2C[C@H](C[C@H]1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C,AMHPTVWBZSYFSS-BZUAXINKSA-N,5,4.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
68705,Rociverine,339.5,C20H37NO3,"InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18?,20-/m0/s1",CCN(CC)CC(C)OC(=O)C1CCCC[C@@]1(C2CCCCC2)O,XPYLKZZOBVLVHB-NLPFYKDJSA-N,7,4.8,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
68706,Lonazolac,312.7,C17H13ClN2O2,"InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)",C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)O,XVUQHFRQHBLHQD-UHFFFAOYSA-N,9,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
68712,Rilmenidine,180.25,C10H16N2O,"InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)",C1CC1C(C2CC2)NC3=NCCO3,CQXADFVORZEARL-UHFFFAOYSA-N,13,1.2,1,1,3,3,NA,5,1,NA,63,63,189,189,NA,314,63,NA,6,14
68714,2-[1-[3-[6-Fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene]propyl]piperidin-4-yl]ethanol,451.5,C24H25F4NOS,"InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2",C1CN(CCC1CCO)CCC=C2C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F,CCUOZZURYIZOKX-UHFFFAOYSA-N,5,5.9,NA,NA,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,2,2
68723,Antrafenine,588.5,C30H26F6N4O2,"InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)",C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)C(F)(F)F)C5=CC=CC(=C5)C(F)(F)F,NWGGKKGAFZIVBJ-UHFFFAOYSA-N,11,7.5,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
68736,Selfotel,223.16,C7H14NO5P,"InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1",C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O,LPMRCCNDNGONCD-RITPCOANSA-N,11,-3.9,5,1,1,2,NA,8,2,NA,331,66,66,132,NA,530,132,NA,6,19
68740,Zoledronic acid,272.09,C5H10N2O7P2,"InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)",C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O,XRASPMIURGNCCH-UHFFFAOYSA-N,14,-4.3,7,4,NA,1,NA,4,2,NA,321,184,NA,46,NA,184,92,NA,5,18
68749,Guacetisal,286.28,C16H14O5,"InChI=1S/C16H14O5/c1-11(17)20-13-8-4-3-7-12(13)16(18)21-15-10-6-5-9-14(15)19-2/h3-10H,1-2H3",CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC=C2OC,HSJFYRYGGKLQBT-UHFFFAOYSA-N,7,2.9,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
68770,Talinolol,363.5,C20H33N3O3,"InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)",CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O,MXFWWQICDIZSOA-UHFFFAOYSA-N,13,2.6,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
68771,Brovincamine,433.3,C21H25BrN2O3,"InChI=1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/t18-,20+,21+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=C(N4[C@](C2)(C(=O)OC)O)C=C(C=C5)Br,WYIJGAVIVKPUGJ-GIVPXCGWSA-N,6,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
68778,Budipine,293.4,C21H27N,"InChI=1S/C21H27N/c1-20(2,3)22-16-14-21(15-17-22,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13H,14-17H2,1-3H3",CC(C)(C)N1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3,QIHLUZAFSSMXHQ-UHFFFAOYSA-N,11,5.2,1,3,1,35,2,2,15,1,75,224,75,2617,150,150,1121,75,8,60
68781,Besigomsin,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m1/s1",C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3,ZWRRJEICIPUPHZ-SFDCACGMSA-N,8,3.9,2,1,1,NA,NA,2,NA,NA,142,71,71,NA,NA,142,NA,NA,4,6
68802,Pirlindole,226.32,C15H18N2,"InChI=1S/C15H18N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9,13,16H,2-4,7-8H2,1H3",CC1=CC2=C(C=C1)N3CCNC4C3=C2CCC4,IWVRVEIKCBFZNF-UHFFFAOYSA-N,12,2.3,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
68816,Emideltide,848.8,C35H48N10O15,"InChI=1S/C35H48N10O15/c1-16(41-32(56)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(54)39-12-25(47)38-13-26(48)44-23(10-29(52)53)34(58)42-17(2)31(55)45-24(15-46)33(57)40-14-27(49)43-22(35(59)60)7-8-28(50)51/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,47)(H,39,54)(H,40,57)(H,41,56)(H,42,58)(H,43,49)(H,44,48)(H,45,55)(H,50,51)(H,52,53)(H,59,60)/t16-,17-,20-,22-,23-,24-/m0/s1",C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,ZRZROXNBKJAOKB-GFVHOAGBSA-N,5,-7.1,7,6,1,2,NA,1,2,NA,467,400,67,133,NA,67,133,NA,6,19
68827,Artemisinin,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C,BLUAFEHZUWYNDE-NNWCWBAJSA-N,14,2.8,16,5,1,2,NA,17,NA,NA,722,225,45,90,NA,767,NA,NA,5,41
68841,Phosphoserine,185.07,C3H8NO6P,"InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)OP(=O)(O)O,BZQFBWGGLXLEPQ-REOHCLBHSA-N,12,-5.1,50,6,3,20,NA,25,2,2,2792,335,168,1117,NA,1396,112,112,7,108
68844,Brinzolamide,383.5,C12H21N3O5S3,"InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1",CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC,HCRKCZRJWPKOAR-JTQLQIEISA-N,15,-0.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
68848,Mesulergine,362.5,C18H26N4O2S,"InChI=1S/C18H26N4O2S/c1-20(2)25(23,24)19-13-9-15-14-6-5-7-16-18(14)12(10-21(16)3)8-17(15)22(4)11-13/h5-7,10,13,15,17,19H,8-9,11H2,1-4H3/t13-,15+,17+/m0/s1",CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C,JLVHTNZNKOSCNB-YSVLISHTSA-N,11,1.4,NA,NA,2,19,2,NA,8,NA,NA,NA,140,1326,140,NA,558,NA,4,31
68861,Dienogest,311.4,C20H25NO2,"InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1",C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(CC#N)O,AZFLJNIPTRTECV-FUMNGEBKSA-N,13,1.8,1,3,NA,NA,NA,NA,NA,NA,61,184,NA,NA,NA,NA,NA,NA,2,4
68867,Cinitapride,402.5,C21H30N4O4,"InChI=1S/C21H30N4O4/c1-2-29-20-13-18(22)19(25(27)28)12-17(20)21(26)23-16-8-10-24(11-9-16)14-15-6-4-3-5-7-15/h3-4,12-13,15-16H,2,5-11,14,22H2,1H3,(H,23,26)",CCOC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCC=CC3)[N+](=O)[O-])N,ZDLBNXXKDMLZMF-UHFFFAOYSA-N,9,3.6,1,NA,NA,1,NA,NA,1,NA,79,NA,NA,79,NA,NA,79,NA,3,3
68870,Tianeptine,437,C21H25ClN2O4S,"InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)",CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O,JICJBGPOMZQUBB-UHFFFAOYSA-N,12,1.2,9,7,1,3,NA,8,1,1,553,430,61,184,NA,491,61,61,7,30
68871,Diclofensine,322.2,C17H17Cl2NO,"InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3",CN1CC(C2=C(C1)C=C(C=C2)OC)C3=CC(=C(C=C3)Cl)Cl,ZJDCGVDEEHWEIG-UHFFFAOYSA-N,8,4.5,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,191,NA,NA,191,NA,2,4
68876,Cloricromen,395.9,C20H26ClNO5,"InChI=1S/C20H26ClNO5/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24/h8-9H,5-7,10-12H2,1-4H3",CCN(CC)CCC1=C(C2=C(C(=C(C=C2)OCC(=O)OCC)Cl)OC1=O)C,GYNNRVJJLAVVTQ-UHFFFAOYSA-N,12,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
68882,Vindeburnolum,268.35,C17H20N2O,"InChI=1S/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2/t11-,15-,16+/m1/s1",C1C[C@@H]2C[C@H](N3C4=CC=CC=C4C5=C3[C@H]2N(C1)CC5)O,KOIGYXJOGRVNIS-LYRGGWFBSA-N,4,2.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
68900,Bifepramide,324.5,C21H28N2O,"InChI=1S/C21H28N2O/c1-4-23(5-2)16-15-22-21(24)17(3)18-11-13-20(14-12-18)19-9-7-6-8-10-19/h6-14,17H,4-5,15-16H2,1-3H3,(H,22,24)",CCN(CC)CCNC(=O)C(C)C1=CC=C(C=C1)C2=CC=CC=C2,GXLWOFJVIBEMCS-UHFFFAOYSA-N,4,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
68911,Artemether,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-HVNFFKDJSA-N,16,3.1,2,NA,NA,NA,NA,4,NA,NA,111,NA,NA,NA,NA,223,NA,NA,2,6
68942,Fluindione,240.23,C15H9FO2,"InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H",C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)F,NASXCEITKQITLD-UHFFFAOYSA-N,13,3,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
68958,4-Aminopyrimidine,95.1,C4H5N3,"InChI=1S/C4H5N3/c5-4-1-2-6-3-7-4/h1-3H,(H2,5,6,7)",C1=CN=CN=C1N,OYRRZWATULMEPF-UHFFFAOYSA-N,7,-0.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
68972,1-Triacontanol,438.8,C30H62O,"InChI=1S/C30H62O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31/h31H,2-30H2,1H3",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO,REZQBEBOWJAQKS-UHFFFAOYSA-N,7,14.9,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
69017,"Cyclopropane-1,1-dicarboxylic acid",130.1,C5H6O4,"InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)",C1CC1(C(=O)O)C(=O)O,FDKLLWKMYAMLIF-UHFFFAOYSA-N,8,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
69020,Glycinamide,74.08,C2H6N2O,"InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)",C(C(=O)N)N,BEBCJVAWIBVWNZ-UHFFFAOYSA-N,8,-1.8,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,NA,NA,NA,NA,NA,1,2
69033,N-Hydroxybenzenesulfonamide,173.19,C6H7NO3S,"InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H",C1=CC=C(C=C1)S(=O)(=O)NO,BRMDATNYMUMZLN-UHFFFAOYSA-N,12,0.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,90,NA,179,NA,NA,2,3
69068,"2,3-Dimethoxy-5-methyl-1,4-benzoquinone",182.17,C9H10O4,"InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3",CC1=CC(=O)C(=C(C1=O)OC)OC,UIXPTCZPFCVOQF-UHFFFAOYSA-N,9,0.8,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
69084,Isatin-3-oxime,162.15,C8H6N2O2,"InChI=1S/C8H6N2O2/c11-8-7(10-12)5-3-1-2-4-6(5)9-8/h1-4,9,11H",C1=CC=C2C(=C1)C(=C(N2)O)N=O,XXIJFHJUUXTXIX-UHFFFAOYSA-N,7,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
69108,2-Furamide,111.1,C5H5NO2,"InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)",C1=COC(=C1)C(=O)N,TVFIYRKPCACCNL-UHFFFAOYSA-N,9,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
69123,Ethyl 2-nitrobenzoate,195.17,C9H9NO4,"InChI=1S/C9H9NO4/c1-2-14-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3",CCOC(=O)C1=CC=CC=C1[N+](=O)[O-],CPNMAYYYYSWTIV-UHFFFAOYSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
69141,4-Hydroxyquinoline,145.16,C9H7NO,"InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)",C1=CC=C2C(=C1)C(=O)C=CN2,PMZDQRJGMBOQBF-UHFFFAOYSA-N,10,0.6,1,NA,NA,1,NA,3,NA,NA,71,NA,NA,71,NA,212,NA,NA,3,5
69199,"2,4-Dihydroxyphenylacetic acid",168.15,C8H8O4,"InChI=1S/C8H8O4/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)",C1=CC(=C(C=C1O)O)CC(=O)O,FSQDURCMBCGCIK-UHFFFAOYSA-N,5,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,2,2
69221,Methyl glycinate,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3",COC(=O)CN,KQSSATDQUYCRGS-UHFFFAOYSA-N,7,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
69248,4-Hydroxy-L-proline,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1",C1[C@H](NCC1O)C(=O)O,PMMYEEVYMWASQN-BKLSDQPFSA-N,6,-3.3,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
69260,Methyl 3-nitrobenzoate,181.15,C8H7NO4,"InChI=1S/C8H7NO4/c1-13-8(10)6-3-2-4-7(5-6)9(11)12/h2-5H,1H3",COC(=O)C1=CC(=CC=C1)[N+](=O)[O-],AXLYJLKKPUICKV-UHFFFAOYSA-N,7,1.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
69286,Triheptanoin,428.6,C24H44O6,"InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3",CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC,PJHKBYALYHRYSK-UHFFFAOYSA-N,10,7.3,3,NA,5,NA,NA,5,NA,NA,215,NA,358,NA,NA,358,NA,NA,3,13
69310,Tricaprin,554.8,C33H62O6,"InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3",CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,LADGBHLMCUINGV-UHFFFAOYSA-N,11,12.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
69319,Azidobenzene,119.12,C6H5N3,InChI=1S/C6H5N3/c7-9-8-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)N=[N+]=[N-],CTRLRINCMYICJO-UHFFFAOYSA-N,7,2.6,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
69322,Phenyl carbamate,137.14,C7H7NO2,"InChI=1S/C7H7NO2/c8-7(9)10-6-4-2-1-3-5-6/h1-5H,(H2,8,9)",C1=CC=C(C=C1)OC(=O)N,BSCCSDNZEIHXOK-UHFFFAOYSA-N,6,1.1,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
69362,beta-Hydroxyisovaleric acid,118.13,C5H10O3,"InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)",CC(C)(CC(=O)O)O,AXFYFNCPONWUHW-UHFFFAOYSA-N,10,-0.3,1,2,NA,2,NA,2,NA,NA,63,126,NA,123,NA,123,NA,NA,4,7
69395,But-2-enediamide,114.1,C4H6N2O2,"InChI=1S/C4H6N2O2/c5-3(7)1-2-4(6)8/h1-2H,(H2,5,7)(H2,6,8)",C(=CC(=O)N)C(=O)N,BSSNZUFKXJJCBG-UHFFFAOYSA-N,2,-1.7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
69417,2-Hydroxyoctadecanoic acid,300.5,C18H36O3,"InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCCCCCCCCC(C(=O)O)O,KIHBGTRZFAVZRV-UHFFFAOYSA-N,6,7.5,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
69421,Hexadecanamide,255.44,C16H33NO,"InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)",CCCCCCCCCCCCCCCC(=O)N,HSEMFIZWXHQJAE-UHFFFAOYSA-N,12,5.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
69437,Tetraphenylethylene,332.4,C26H20,InChI=1S/C26H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,JLZUZNKTTIRERF-UHFFFAOYSA-N,7,8,2,NA,1,1,NA,2,NA,NA,137,NA,68,68,NA,137,NA,NA,4,6
69460,"1,2,3,4-Tetrahydroquinoline",133.19,C9H11N,"InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2",C1CC2=CC=CC=C2NC1,LBUJPTNKIBCYBY-UHFFFAOYSA-N,8,2.3,3,NA,NA,1,NA,3,NA,NA,210,NA,NA,70,NA,210,NA,NA,3,7
69462,Resorufin,213.19,C12H7NO3,"InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H",C1=CC2=C(C=C1O)OC3=CC(=O)C=CC3=N2,HSSLDCABUXLXKM-UHFFFAOYSA-N,13,1.1,4,1,NA,NA,NA,4,NA,NA,266,67,NA,NA,NA,266,NA,NA,3,9
69468,3-Pyridinesulfonic acid,159.17,C5H5NO3S,"InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)",C1=CC(=CN=C1)S(=O)(=O)O,DVECLMOWYVDJRM-UHFFFAOYSA-N,7,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
69507,Fructose-6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6-/m1/s1",C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O,GSXOAOHZAIYLCY-HSUXUTPPSA-N,8,-4.3,7,1,1,1,NA,3,NA,NA,400,57,57,57,NA,171,NA,NA,5,13
69520,3-Methylhistamine,125.17,C6H11N3,"InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3",CN1C=NC=C1CCN,CPAGZVLINCPJEH-UHFFFAOYSA-N,10,-0.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,2,2
69529,"O,O,O,O-Tetraethyl monothiodiphosphate",306.26,C8H20O6P2S,"InChI=1S/C8H20O6P2S/c1-5-10-15(9,11-6-2)14-16(17,12-7-3)13-8-4/h5-8H2,1-4H3",CCOP(=O)(OCC)OP(=S)(OCC)OCC,QPXWUAQRJLSJRT-UHFFFAOYSA-N,5,2.2,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
69600,2-Hydroxy-4-methoxybenzaldehyde,152.15,C8H8O3,"InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3",COC1=CC(=C(C=C1)C=O)O,WZUODJNEIXSNEU-UHFFFAOYSA-N,10,1.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
69610,Methylphosphonic difluoride,100.004,CH3F2OP,"InChI=1S/CH3F2OP/c1-5(2,3)4/h1H3",CP(=O)(F)F,PQIOSYKVBBWRRI-UHFFFAOYSA-N,10,0.5,2,1,NA,NA,NA,1,NA,NA,150,75,NA,NA,NA,75,NA,NA,3,4
69632,2-Bromoacetamide,137.96,C2H4BrNO,"InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)",C(C(=O)N)Br,JUIKUQOUMZUFQT-UHFFFAOYSA-N,8,-0.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
69666,"1-Methyl-1,2,3,6-tetrahydropyridine",97.16,C6H11N,"InChI=1S/C6H11N/c1-7-5-3-2-4-6-7/h2-3H,4-6H2,1H3",CN1CCC=CC1,AUFIRGPROMANKW-UHFFFAOYSA-N,5,1,1,NA,1,19,3,9,5,NA,79,NA,79,1500,237,711,395,NA,6,38
69667,"Bicyclo[4.2.0]octa-1,3,5-triene",104.15,C8H8,"InChI=1S/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-4H,5-6H2",C1CC2=CC=CC=C21,UMIVXZPTRXBADB-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
69676,4-Iodoanisole,234.03,C7H7IO,"InChI=1S/C7H7IO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3",COC1=CC=C(C=C1)I,SYSZENVIJHPFNL-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
69684,Cyclohexylurea,142.2,C7H14N2O,"InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)",C1CCC(CC1)NC(=O)N,WUESWDIHTKHGQA-UHFFFAOYSA-N,10,0.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
69698,"1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxamide",152.15,C7H8N2O2,"InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)",CN1C=C(C=CC1=O)C(=O)N,JLQSXXWTCJPCBC-UHFFFAOYSA-N,9,-1,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
69712,3-Hydroxy-4-nitrobenzaldehyde,167.12,C7H5NO4,"InChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H",C1=CC(=C(C=C1C=O)O)[N+](=O)[O-],AUBBVPIQUDFRQI-UHFFFAOYSA-N,5,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
69751,10-Methylacridin-9(10H)-one,209.24,C14H11NO,"InChI=1S/C14H11NO/c1-15-12-8-4-2-6-10(12)14(16)11-7-3-5-9-13(11)15/h2-9H,1H3",CN1C2=CC=CC=C2C(=O)C3=CC=CC=C31,XUVKSPPGPPFPQN-UHFFFAOYSA-N,8,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
69785,Perfluorooctanesulfonamide,499.15,C8H2F17NO2S,"InChI=1S/C8H2F17NO2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H2,26,27,28)",C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,RRRXPPIDPYTNJG-UHFFFAOYSA-N,13,4.8,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,1,1
69828,Cyclopropylamine,57.09,C3H7N,"InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2",C1CC1N,HTJDQJBWANPRPF-UHFFFAOYSA-N,11,0.1,2,NA,NA,1,NA,1,NA,NA,175,NA,NA,88,NA,80,NA,NA,3,4
69867,Indole-3-carboxylic acid,161.16,C9H7NO2,"InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)",C1=CC=C2C(=C1)C(=CN2)C(=O)O,KMAKOBLIOCQGJP-UHFFFAOYSA-N,11,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
69872,"2,3-Diaminonaphthalene",158.2,C10H10N2,"InChI=1S/C10H10N2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,11-12H2",C1=CC=C2C=C(C(=CC2=C1)N)N,XTBLDMQMUSHDEN-UHFFFAOYSA-N,10,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
69873,4-Phenylpiperidine,161.24,C11H15N,"InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2",C1CNCCC1C2=CC=CC=C2,UTBULQCHEUWJNV-UHFFFAOYSA-N,8,2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,1,1
69892,1-Benzoylpiperidine,189.25,C12H15NO,"InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2",C1CCN(CC1)C(=O)C2=CC=CC=C2,YXTROGRGRSPWKL-UHFFFAOYSA-N,10,2.2,2,1,NA,1,NA,1,NA,NA,172,86,NA,86,NA,86,NA,NA,4,5
69894,Isoscopoletin,192.17,C10H8O4,"InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3",COC1=C(C=C2C=CC(=O)OC2=C1)O,SYTYLPHCLSSCOJ-UHFFFAOYSA-N,8,1.5,3,NA,NA,NA,NA,1,NA,NA,246,NA,NA,NA,NA,82,NA,NA,2,4
69975,2-Hydroxypyridine 1-oxide,111.1,C5H5NO2,"InChI=1S/C5H5NO2/c7-5-3-1-2-4-6(5)8/h1-4,8H",C1=CC(=O)N(C=C1)O,SNUSZUYTMHKCPM-UHFFFAOYSA-N,8,-0.7,8,NA,NA,3,NA,5,3,NA,575,NA,NA,216,NA,360,216,NA,4,19
70003,1-Benzosuberone,160.21,C11H12O,"InChI=1S/C11H12O/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7H,2,4,6,8H2",C1CCC(=O)C2=CC=CC=C2C1,KWHUHTFXMNQHAA-UHFFFAOYSA-N,6,2.6,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
70008,Iodopentafluorobenzene,293.96,C6F5I,InChI=1S/C6F5I/c7-1-2(8)4(10)6(12)5(11)3(1)9,C1(=C(C(=C(C(=C1F)F)I)F)F)F,OPYHNLNYCRZOGY-UHFFFAOYSA-N,7,3.1,NA,NA,NA,8,NA,1,3,NA,NA,NA,NA,598,NA,75,224,NA,3,12
70026,Pentafluorobenzenesulfonyl chloride,266.57,C6ClF5O2S,"InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12",C1(=C(C(=C(C(=C1F)F)S(=O)(=O)Cl)F)F)F,UOJCTEGNHXRPKO-UHFFFAOYSA-N,7,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
70030,2-Phenylbenzoxazole,195.22,C13H9NO,InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H,C1=CC=C(C=C1)C2=NC3=CC=CC=C3O2,FIISKTXZUZBTRC-UHFFFAOYSA-N,9,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
70048,1-Benzhydrylpiperazine,252.35,C17H20N2,"InChI=1S/C17H20N2/c1-3-7-15(8-4-1)17(16-9-5-2-6-10-16)19-13-11-18-12-14-19/h1-10,17-18H,11-14H2",C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=CC=C3,NWVNXDKZIQLBNM-UHFFFAOYSA-N,11,2.8,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
70088,"3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-",494.5,C18H30N4O12,"InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)",C(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,RAEOEMDZDMCHJA-UHFFFAOYSA-N,7,-11.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,1,1
70134,D-(-)-alpha-Phenylglycine,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1",C1=CC=C(C=C1)[C@H](C(=O)O)N,ZGUNAGUHMKGQNY-SSDOTTSWSA-N,9,-1.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,2,2
70223,2-Aminoethyl hydrogen sulfate,141.15,C2H7NO4S,"InChI=1S/C2H7NO4S/c3-1-2-7-8(4,5)6/h1-3H2,(H,4,5,6)",C(COS(=O)(=O)O)N,WSYUEVRAMDSJKL-UHFFFAOYSA-N,11,-4.1,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
70255,1-Methylpyrazole,82.1,C4H6N2,"InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3",CN1C=CC=N1,UQFQONCQIQEYPJ-UHFFFAOYSA-N,6,0.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
70267,2-(Aminomethyl)phenol,123.15,C7H9NO,"InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2",C1=CC=C(C(=C1)CN)O,KPRZOPQOBJRYSW-UHFFFAOYSA-N,7,0.5,3,NA,NA,NA,NA,1,NA,NA,242,NA,NA,NA,NA,81,NA,NA,2,4
70291,"2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-",150.17,C9H10O2,"InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3",CC1=CC(=O)C(=C(C1=O)C)C,QIXDHVDGPXBRRD-UHFFFAOYSA-N,10,1.8,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
70297,3-Chloroperoxybenzoic acid,172.56,C7H5ClO3,"InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H",C1=CC(=CC(=C1)Cl)C(=O)OO,NHQDETIJWKXCTC-UHFFFAOYSA-N,10,2.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
70315,1-Methylguanine,165.15,C6H7N5O,"InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)",CN1C(=O)C2=C(N=CN2)N=C1N,RFLVMTUMFYRZCB-UHFFFAOYSA-N,9,-0.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,2,2
70335,3-Methyl-1-phenyl-1H-pyrazol-5-ol,174.2,C10H10N2O,"InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3",CC1=CC(=O)N(N1)C2=CC=CC=C2,KZQYIMCESJLPQH-UHFFFAOYSA-N,9,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
70351,Carbonylcyanide 4-chlorophenylhydrazone,204.61,C9H5ClN4,"InChI=1S/C9H5ClN4/c10-7-1-3-8(4-2-7)13-14-9(5-11)6-12/h1-4,13H",C1=CC(=CC=C1NN=C(C#N)C#N)Cl,LLQAOIITXFNWED-UHFFFAOYSA-N,6,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
70352,Benzyl phenyl ether,184.23,C13H12O,"InChI=1S/C13H12O/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10H,11H2",C1=CC=C(C=C1)COC2=CC=CC=C2,BOTNYLSAWDQNEX-UHFFFAOYSA-N,7,3.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
70385,3-Phenylcoumarin,222.24,C15H10O2,InChI=1S/C15H10O2/c16-15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)17-15/h1-10H,C1=CC=C(C=C1)C2=CC3=CC=CC=C3OC2=O,HWDSXZLYIKESML-UHFFFAOYSA-N,7,3.5,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
70421,"Diethyl 3,5-di-tert-butyl-4-hydroxybenzylphosphonate",356.4,C19H33O4P,"InChI=1S/C19H33O4P/c1-9-22-24(21,23-10-2)13-14-11-15(18(3,4)5)17(20)16(12-14)19(6,7)8/h11-12,20H,9-10,13H2,1-8H3",CCOP(=O)(CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)OCC,GJDRKHHGPHLVNI-UHFFFAOYSA-N,7,4.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
70471,"Sulfuric acid, monobutyl ester",154.19,C4H10O4S,"InChI=1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)",CCCCOS(=O)(=O)O,ZTHQBROSBNNGPU-UHFFFAOYSA-N,4,0.4,2,NA,NA,1,NA,3,NA,NA,142,NA,NA,71,NA,213,NA,NA,3,6
70529,1-(2-Fluorophenyl)piperazine,180.22,C10H13FN2,"InChI=1S/C10H13FN2/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8H2",C1CN(CCN1)C2=CC=CC=C2F,IVTZRJKKXSKXKO-UHFFFAOYSA-N,8,1.5,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
70569,Pentifylline,264.32,C13H20N4O2,"InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3",CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,MRWQRJMESRRJJB-UHFFFAOYSA-N,11,2.3,1,1,NA,NA,NA,NA,2,NA,81,81,NA,NA,NA,NA,161,NA,3,4
70590,Tyrosyltyrosine,344.4,C18H20N2O5,"InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)/t15-,16-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N)O,JAQGKXUEKGKTKX-HOTGVXAUSA-N,6,-1.9,2,NA,NA,2,NA,NA,NA,NA,145,NA,NA,145,NA,NA,NA,NA,2,4
70613,"1,4-Butanediol diacrylate",198.22,C10H14O4,"InChI=1S/C10H14O4/c1-3-9(11)13-7-5-6-8-14-10(12)4-2/h3-4H,1-2,5-8H2",C=CC(=O)OCCCCOC(=O)C=C,JHWGFJBTMHEZME-UHFFFAOYSA-N,11,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
70639,3-Methylxanthine,166.14,C6H6N4O2,"InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)",CN1C2=C(C(=O)NC1=O)NC=N2,GMSNIKWWOQHZGF-UHFFFAOYSA-N,12,-0.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,1,1
70684,3-Bromopyruvic acid,166.96,C3H3BrO3,"InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)",C(C(=O)C(=O)O)Br,PRRZDZJYSJLDBS-UHFFFAOYSA-N,11,0.5,2,2,NA,1,NA,9,NA,NA,128,128,NA,64,NA,530,NA,NA,4,14
70690,"N,N-Dipropylacetamide",143.23,C8H17NO,"InChI=1S/C8H17NO/c1-4-6-9(7-5-2)8(3)10/h4-7H2,1-3H3",CCCN(CCC)C(=O)C,IFTIBNDWGNYRLS-UHFFFAOYSA-N,6,1.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
70702,(S)-(+)-Nerolidol,222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/t15-/m1/s1",CC(=CCCC(=CCC[C@@](C)(C=C)O)C)C,FQTLCLSUCSAZDY-OAHLLOKOSA-N,10,4.6,2,NA,NA,1,NA,3,NA,NA,138,NA,NA,69,NA,206,NA,NA,3,6
70713,2-Methyl-2-oxazoline,85.1,C4H7NO,"InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3",CC1=NCCO1,GUXJXWKCUUWCLX-UHFFFAOYSA-N,6,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
70718,2-Mercaptophenol,126.18,C6H6OS,"InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H",C1=CC=C(C(=C1)O)S,VMKYTRPNOVFCGZ-UHFFFAOYSA-N,11,1.7,1,NA,NA,1,NA,1,NA,NA,69,NA,NA,69,NA,69,NA,NA,3,3
70719,3-Hydroxy-2-methylpyridine,109.13,C6H7NO,"InChI=1S/C6H7NO/c1-5-6(8)3-2-4-7-5/h2-4,8H,1H3",CC1=C(C=CC=N1)O,AQSRRZGQRFFFGS-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
70726,Glutarimide,113.11,C5H7NO2,"InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)",C1CC(=O)NC(=O)C1,KNCYXPMJDCCGSJ-UHFFFAOYSA-N,10,-0.7,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
70732,"2,6-Dimethyl-3-hydroxypyridine",123.15,C7H9NO,"InChI=1S/C7H9NO/c1-5-3-4-7(9)6(2)8-5/h3-4,9H,1-2H3",CC1=NC(=C(C=C1)O)C,AMQJAKKATFMFTR-UHFFFAOYSA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
70741,4-Bromobenzaldehyde,185.02,C7H5BrO,InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H,C1=CC(=CC=C1C=O)Br,ZRYZBQLXDKPBDU-UHFFFAOYSA-N,9,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
70746,8-Azaadenine,136.12,C4H4N6,"InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)",C1=NC2=NNN=C2C(=N1)N,HRYKDUPGBWLLHO-UHFFFAOYSA-N,10,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
70751,5-Hydroxymethylcytosine,141.13,C5H7N3O2,"InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)",C1=NC(=O)NC(=C1CO)N,RYVNIFSIEDRLSJ-UHFFFAOYSA-N,6,-1.5,32,4,7,10,NA,35,1,1,1804,225,395,564,NA,1973,56,56,7,90
70761,4-Ethylcatechol,138.16,C8H10O2,"InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3",CCC1=CC(=C(C=C1)O)O,HFLGBNBLMBSXEM-UHFFFAOYSA-N,9,0.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,1,2
70768,1-Pyrrolidino-1-cyclohexene,151.25,C10H17N,"InChI=1S/C10H17N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h6H,1-5,7-9H2",C1CCC(=CC1)N2CCCC2,KTZNVZJECQAMBV-UHFFFAOYSA-N,6,2.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
70774,1-(2-Hydrazinyl-2-oxoethyl)pyridinium,152.17,C7H10N3O,"InChI=1S/C7H9N3O/c8-9-7(11)6-10-4-2-1-3-5-10/h1-5H,6,8H2/p+1",C1=CC=[N+](C=C1)CC(=O)NN,HMHYMVIXYCISRO-UHFFFAOYSA-O,1,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
70775,"4-Allylbenzene-1,2-diol",150.17,C9H10O2,"InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2",C=CCC1=CC(=C(C=C1)O)O,FHEHIXJLCWUPCZ-UHFFFAOYSA-N,10,0.8,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
70807,3[N-Morpholino]propane sulfonic acid,209.27,C7H15NO4S,"InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)",C1COCCN1CCCS(=O)(=O)O,DVLFYONBTKHTER-UHFFFAOYSA-N,12,-3.1,1,NA,1,NA,NA,NA,NA,NA,69,NA,69,NA,NA,NA,NA,NA,2,2
70815,3-Cyclohexyl-1-propylsulfonic acid,221.32,C9H19NO3S,"InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)",C1CCC(CC1)NCCCS(=O)(=O)O,PJWWRFATQTVXHA-UHFFFAOYSA-N,10,-1.4,2,NA,1,3,NA,1,NA,NA,117,NA,58,175,NA,58,NA,NA,4,7
70840,"3,5-Diphenyl-1H-pyrazole",220.27,C15H12N2,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",C1=CC=C(C=C1)C2=CC(=NN2)C3=CC=CC=C3,JXHKUYQCEJILEI-UHFFFAOYSA-N,10,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
70848,"2,2':6',2''-Terpyridine",233.27,C15H11N3,InChI=1S/C15H11N3/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13/h1-11H,C1=CC=NC(=C1)C2=NC(=CC=C2)C3=CC=CC=N3,DRGAZIDRYFYHIJ-UHFFFAOYSA-N,11,2.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,132,NA,NA,1,2
70873,"Benzenamine, 4-methyl-N,N-bis(4-methylphenyl)-",287.4,C21H21N,"InChI=1S/C21H21N/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21/h4-15H,1-3H3",CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C,YXYUIABODWXVIK-UHFFFAOYSA-N,5,6.3,NA,1,1,NA,NA,1,NA,NA,NA,100,100,NA,NA,100,NA,NA,3,3
70878,Carbobenzoxyphenylalanine,299.32,C17H17NO4,"InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/t15-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2,RRONHWAVOYADJL-HNNXBMFYSA-N,9,2.1,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
70912,N-Acetyl-L-leucine,173.21,C8H15NO3,"InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)C,WXNXCEHXYPACJF-ZETCQYMHSA-N,11,0.5,2,NA,NA,1,NA,2,NA,NA,153,NA,NA,76,NA,153,NA,NA,3,5
70914,N-Acetyl-L-glutamic acid,189.17,C7H11NO5,"InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",CC(=O)N[C@@H](CCC(=O)O)C(=O)O,RFMMMVDNIPUKGG-YFKPBYRVSA-N,13,-1.8,1,NA,NA,1,NA,3,NA,NA,68,NA,NA,68,NA,203,NA,NA,3,5
70918,Chlorosulfonyl isocyanate,141.53,CClNO3S,"InChI=1S/CClNO3S/c2-7(5,6)3-1-4",C(=NS(=O)(=O)Cl)=O,WRJWRGBVPUUDLA-UHFFFAOYSA-N,7,1.5,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
70923,N(6)-Formyl-L-lysine,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)/t6-/m0/s1",C(CCNC=O)C[C@@H](C(=O)O)N,KLPJXDPPMSJWKI-LURJTMIESA-N,4,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
70934,"2,3-Dihydrofuran",70.09,C4H6O,"InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2",C1COC=C1,JKTCBAGSMQIFNL-UHFFFAOYSA-N,7,0.8,4,NA,NA,NA,NA,NA,NA,NA,306,NA,NA,NA,NA,NA,NA,NA,1,4
70956,"Pyridine-3,5-dicarbonitrile",129.12,C7H3N3,"InChI=1S/C7H3N3/c8-2-6-1-7(3-9)5-10-4-6/h1,4-5H",C1=C(C=NC=C1C#N)C#N,UHPIOPMELXIDLL-UHFFFAOYSA-N,4,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
70978,Tetrafluoro-m-phenylenediamine,180.1,C6H4F4N2,InChI=1S/C6H4F4N2/c7-1-2(8)5(11)4(10)6(12)3(1)9/h11-12H2,C1(=C(C(=C(C(=C1F)F)F)N)F)N,FXGQUGCFZKMIJW-UHFFFAOYSA-N,7,1,9,2,1,4,NA,5,1,NA,598,133,66,266,NA,332,66,NA,6,22
70979,"1,4-Benzenediamine, 2,3,5,6-tetrafluoro-",180.1,C6H4F4N2,InChI=1S/C6H4F4N2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H2,C1(=C(C(=C(C(=C1F)F)N)F)F)N,FVFYRXJKYAVFSB-UHFFFAOYSA-N,7,1,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
71068,"[2,2'-Biquinoline]-4,4'-dicarboxylic acid",344.3,C20H12N2O4,"InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)",C1=CC=C2C(=C1)C(=CC(=N2)C3=NC4=CC=CC=C4C(=C3)C(=O)O)C(=O)O,AFYNADDZULBEJA-UHFFFAOYSA-N,9,3.2,4,NA,1,1,NA,3,NA,NA,265,NA,66,66,NA,199,NA,NA,4,9
71070,D-Arginine,174.2,C6H14N4O2,"InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m1/s1",C(C[C@H](C(=O)O)N)CN=C(N)N,ODKSFYDXXFIFQN-SCSAIBSYSA-N,10,-4.2,2,NA,NA,NA,NA,2,NA,NA,116,NA,NA,NA,NA,116,NA,NA,2,4
71073,"1,2-Benzisoxazole",119.12,C7H5NO,InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,C1=CC=C2C(=C1)C=NO2,KTZQTRPPVKQPFO-UHFFFAOYSA-N,8,1.6,4,2,NA,2,NA,3,1,1,293,147,NA,147,NA,220,73,73,6,13
71077,D-Serine,105.09,C3H7NO3,"InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1",C([C@H](C(=O)O)N)O,MTCFGRXMJLQNBG-UWTATZPHSA-N,13,-3.1,79,20,4,16,2,87,NA,1,4342,1099,220,879,110,4782,NA,55,7,209
71080,D-Alanine,89.09,C3H7NO2,"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1",C[C@H](C(=O)O)N,QNAYBMKLOCPYGJ-UWTATZPHSA-N,12,-3,239,37,23,108,NA,241,17,4,8663,1341,834,3915,NA,8735,616,145,7,669
71082,D-Ornithine,132.16,C5H12N2O2,"InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1",C(C[C@H](C(=O)O)N)CN,AHLPHDHHMVZTML-SCSAIBSYSA-N,10,-4.4,42,6,8,14,NA,42,1,1,1810,259,345,603,NA,1810,43,43,7,114
71083,D-Histidine,155.15,C6H9N3O2,"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1",C1=C(NC=N1)C[C@H](C(=O)O)N,HNDVDQJCIGZPNO-RXMQYKEDSA-N,9,-3.2,3,1,NA,NA,NA,1,1,NA,228,76,NA,NA,NA,76,76,NA,4,6
71098,D-Tyrosine,181.19,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1",C1=CC(=CC=C1C[C@H](C(=O)O)N)O,OUYCCCASQSFEME-MRVPVSSYSA-N,11,-2.3,2,NA,NA,1,NA,1,NA,NA,140,NA,NA,70,NA,70,NA,NA,3,4
71109,Perisoxal,272.34,C16H20N2O2,"InChI=1S/C16H20N2O2/c19-15(12-18-9-5-2-6-10-18)14-11-16(20-17-14)13-7-3-1-4-8-13/h1,3-4,7-8,11,15,19H,2,5-6,9-10,12H2",C1CCN(CC1)CC(C2=NOC(=C2)C3=CC=CC=C3)O,XKFIQZCHJUUSBA-UHFFFAOYSA-N,6,2.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
71113,Valpromide,143.23,C8H17NO,"InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)",CCCC(CCC)C(=O)N,OMOMUFTZPTXCHP-UHFFFAOYSA-N,12,2.1,2,2,NA,1,NA,1,NA,NA,137,137,NA,68,NA,68,NA,NA,4,6
71117,Roxoperone,346.4,C19H23FN2O3,"InChI=1S/C19H23FN2O3/c1-21-17(24)13-19(18(21)25)8-11-22(12-9-19)10-2-3-16(23)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3",CN1C(=O)CC2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F,YJPFLFAWBYRCEH-UHFFFAOYSA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
71120,N-Acetyl-1-aspartylglutamic acid,304.25,C11H16N2O8,"InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1",CC(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,OPVPGKGADVGKTG-NKWVEPMBSA-N,8,-2.1,4,3,1,NA,NA,8,NA,NA,276,207,69,NA,NA,551,NA,NA,4,16
71124,Bisibuthiamine,702.9,C32H46N8O6S2,"InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)",CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOC(=O)C(C)C)C,CKHJPWQVLKHBIH-UHFFFAOYSA-N,6,2.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
71157,Nefiracetam,246.3,C14H18N2O2,"InChI=1S/C14H18N2O2/c1-10-5-3-6-11(2)14(10)15-12(17)9-16-8-4-7-13(16)18/h3,5-6H,4,7-9H2,1-2H3,(H,15,17)",CC1=C(C(=CC=C1)C)NC(=O)CN2CCCC2=O,NGHTXZCKLWZPGK-UHFFFAOYSA-N,13,1.4,21,8,NA,NA,NA,3,NA,NA,1467,559,NA,NA,NA,210,NA,NA,3,32
71158,Acamprosate,181.21,C5H11NO4S,"InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)",CC(=O)NCCCS(=O)(=O)O,AFCGFAGUEYAMAO-UHFFFAOYSA-N,12,-1.2,5,NA,NA,2,NA,4,NA,NA,291,NA,NA,116,NA,233,NA,NA,3,11
71166,Aminoquinuride,372.4,C21H20N6O,"InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)",CC1=CC(=C2C=C(C=CC2=N1)NC(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N)N,HOUSDILKOJMENG-UHFFFAOYSA-N,9,2.5,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
71167,Fenharmane,262.3,C18H18N2,"InChI=1S/C18H18N2/c1-2-6-13(7-3-1)12-17-18-15(10-11-19-17)14-8-4-5-9-16(14)20-18/h1-9,17,19-20H,10-12H2",C1CNC(C2=C1C3=CC=CC=C3N2)CC4=CC=CC=C4,LHVNPTMRAQQPID-UHFFFAOYSA-N,6,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
71183,Methscopolamine,318.4,C18H24NO4,"InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m1/s1",C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C,LZCOQTDXKCNBEE-XJMZPCNVSA-N,16,1.3,33,3,2,4,NA,6,1,NA,1966,179,119,238,NA,357,60,NA,6,49
71184,Iobenguane (131I),279.09,C8H10IN3,"InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4",C1=CC(=CC(=C1)[131I])CN=C(N)N,PDWUPXJEEYOOTR-JRGAVVOBSA-N,7,1,10,5,NA,12,1,1,4,12,679,340,NA,815,68,68,272,815,7,45
71191,"(3R,4S)-3-Hydroxy-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile",286.33,C16H18N2O3,"InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m0/s1",CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C,TVZCRIROJQEVOT-LSDHHAIUSA-N,8,0.8,1,NA,NA,2,NA,2,NA,NA,59,NA,NA,118,NA,118,NA,NA,3,5
71203,Vinburnine,294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,WYJAPUKIYAZSEM-MOPGFXCFSA-N,12,3,3,1,NA,NA,NA,1,NA,NA,227,76,NA,NA,NA,76,NA,NA,3,5
71204,Apovincamine,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC,OZDNDGXASTWERN-CTNGQTDRSA-N,8,3.8,2,2,NA,NA,NA,NA,NA,NA,172,172,NA,NA,NA,NA,NA,NA,2,4
71221,Amiflamine,192.3,C12H20N2,"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3/t10-/m0/s1",CC1=C(C=CC(=C1)N(C)C)C[C@H](C)N,HFQMYSHATTXRTC-JTQLQIEISA-N,6,2.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,84,NA,84,84,NA,3,3
71225,Emopamil,334.5,C23H30N2,"InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3",CC(C)C(CCCN(C)CCC1=CC=CC=C1)(C#N)C2=CC=CC=C2,DWAWDSVKAUWFHC-UHFFFAOYSA-N,9,3.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,1,2
71230,Posatirelin,352.4,C17H28N4O4,"InChI=1S/C17H28N4O4/c1-10(2)9-12(17(25)21-8-4-6-13(21)15(18)23)20-16(24)11-5-3-7-14(22)19-11/h10-13H,3-9H2,1-2H3,(H2,18,23)(H,19,22)(H,20,24)/t11-,12-,13-/m0/s1",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@@H]2CCCC(=O)N2,DPNGIIPSQYKWQA-AVGNSLFASA-N,6,-0.5,3,3,NA,1,NA,2,NA,NA,243,243,NA,81,NA,162,NA,NA,4,9
71234,Nicaraven,284.31,C15H16N4O2,"InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)",CC(CNC(=O)C1=CN=CC=C1)NC(=O)C2=CN=CC=C2,KTXBOOWDLPUROC-UHFFFAOYSA-N,10,0.5,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
71301,Nebivolol,405.4,C22H25F2NO4,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2",C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O,KOHIRBRYDXPAMZ-UHFFFAOYSA-N,14,3,5,NA,NA,NA,NA,NA,NA,NA,284,NA,NA,NA,NA,NA,NA,NA,1,5
71307,Lazabemide,199.64,C8H10ClN3O,"InChI=1S/C8H10ClN3O/c9-6-1-2-7(12-5-6)8(13)11-4-3-10/h1-2,5H,3-4,10H2,(H,11,13)",C1=CC(=NC=C1Cl)C(=O)NCCN,JZXRLKWWVNUZRB-UHFFFAOYSA-N,10,0.2,11,NA,1,17,NA,8,4,NA,824,NA,75,1273,NA,599,300,NA,5,41
71310,Atipamezole,212.29,C14H16N2,"InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)",CCC1(CC2=CC=CC=C2C1)C3=CN=CN3,HSWPZIDYAHLZDD-UHFFFAOYSA-N,13,3,3,2,NA,9,NA,3,4,NA,179,120,NA,538,NA,179,239,NA,5,21
71329,Dofetilide,441.6,C19H27N3O5S2,"InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3",CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C,IXTMWRCNAAVVAI-UHFFFAOYSA-N,16,1.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
71354,Bindarit,324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)",CC(C)(C(=O)O)OCC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3,MTHORRSSURHQPZ-UHFFFAOYSA-N,11,3,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,147,NA,NA,2,3
71360,Iloperidone,426.5,C24H27FN2O4,"InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3",CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC,XMXHEBAFVSFQEX-UHFFFAOYSA-N,16,4.1,NA,3,NA,4,2,3,NA,NA,NA,202,NA,269,135,202,NA,NA,4,12
71364,Firazyr,1304.5,C59H89N19O13S,"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?",C1CC[C@H]2[C@@H](C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)C6C[C@H](CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,QURWXBZNHXJZBE-MCDGZUPGSA-N,9,-6.4,7,NA,NA,NA,NA,2,NA,NA,386,NA,NA,NA,NA,110,NA,NA,2,9
71384,Dexrazoxane,268.27,C11H16N4O4,"InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1",C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,BMKDZUISNHGIBY-ZETCQYMHSA-N,15,-1.4,1,NA,NA,1,NA,1,NA,NA,58,NA,NA,58,NA,58,NA,NA,3,3
71398,Masoprocol,302.4,C18H22O4,"InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+",C[C@H](CC1=CC(=C(C=C1)O)O)[C@@H](C)CC2=CC(=C(C=C2)O)O,HCZKYJDFEPMADG-TXEJJXNPSA-N,13,4.3,2,NA,NA,2,NA,1,1,NA,163,NA,NA,163,NA,82,82,NA,4,6
71406,Tocophersolan,574.8,C35H58O6,"InChI=1S/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3",CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)OCCO)C,AOBORMOPSGHCAX-UHFFFAOYSA-N,9,9.9,1,NA,NA,3,NA,4,NA,NA,58,NA,NA,175,NA,234,NA,NA,3,8
71485,Sucralose,397.6,C12H19Cl3O8,"InChI=1S/C12H19Cl3O8/c13-1-4-7(17)10(20)12(3-14,22-4)23-11-9(19)8(18)6(15)5(2-16)21-11/h4-11,16-20H,1-3H2/t4-,5-,6+,7-,8+,9-,10+,11-,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O,BAQAVOSOZGMPRM-QBMZZYIRSA-N,15,-1.5,1,NA,NA,1,NA,NA,NA,NA,62,NA,NA,62,NA,NA,NA,NA,2,2
71540,"1-Cyclopenta-2,4-dien-1-ylidene-3,5,5-trimethylhexan-1-ol",206.32,C14H22O,"InChI=1S/C14H22O/c1-11(10-14(2,3)4)9-13(15)12-7-5-6-8-12/h5-8,11,15H,9-10H2,1-4H3",CC(CC(=C1C=CC=C1)O)CC(C)(C)C,NSMARDOBNDRFSF-UHFFFAOYSA-N,0,4.6,1,NA,NA,NA,NA,3,NA,NA,85,NA,NA,NA,NA,251,NA,NA,2,4
71563,D-Valine,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1",CC(C)[C@H](C(=O)O)N,KZSNJWFQEVHDMF-SCSAIBSYSA-N,9,-2.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,1,1
71567,D-Phenylalanine,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1",C1=CC=C(C=C1)C[C@H](C(=O)O)N,COLNVLDHVKWLRT-MRVPVSSYSA-N,13,-1.5,3,NA,NA,3,NA,2,1,NA,187,NA,NA,187,NA,124,62,NA,4,9
71568,Methanol-d4,36.066,CH4O,"InChI=1S/CH4O/c1-2/h2H,1H3/i1D3,2D",[2H]C([2H])([2H])O[2H],OKKJLVBELUTLKV-MZCSYVLQSA-N,6,-0.5,NA,1,NA,NA,NA,1,1,NA,NA,80,NA,NA,NA,80,80,NA,3,3
71583,Chloroform-d,120.38,CHCl3,InChI=1S/CHCl3/c2-1(3)4/h1H/i1D,[2H]C(Cl)(Cl)Cl,HEDRZPFGACZZDS-MICDWDOJSA-N,5,2.3,1,1,NA,NA,NA,NA,1,NA,76,76,NA,NA,NA,NA,76,NA,3,3
71616,Voriconazole,349.31,C16H14F3N5O,"InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1",C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O,BCEHBSKCWLPMDN-MGPLVRAMSA-N,16,1.5,NA,2,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,2
71675,Clobenzorex,259.769,C16H18ClN,"InChI=1S/C16H18ClN/c1-13(11-14-7-3-2-4-8-14)18-12-15-9-5-6-10-16(15)17/h2-10,13,18H,11-12H2,1H3",CC(CC1=CC=CC=C1)NCC2=CC=CC=C2Cl,LRXXRIXDSAEIOR-UHFFFAOYSA-N,11,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
71688,Naftazone,215.21,C11H9N3O2,"InChI=1S/C11H9N3O2/c12-11(16)14-13-9-6-5-7-3-1-2-4-8(7)10(9)15/h1-6,15H,(H2,12,16)",C1=CC=C2C(=C1)C=CC(=C2O)N=NC(=O)N,AGSIRJFXAANBMW-UHFFFAOYSA-N,6,2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,1,2
71731,Fenoxedil,486.6,C28H42N2O5,"InChI=1S/C28H42N2O5/c1-6-11-20-34-23-12-14-24(15-13-23)35-22-28(31)30(19-18-29(7-2)8-3)26-21-25(32-9-4)16-17-27(26)33-10-5/h12-17,21H,6-11,18-20,22H2,1-5H3",CCCCOC1=CC=C(C=C1)OCC(=O)N(CCN(CC)CC)C2=C(C=CC(=C2)OCC)OCC,OBQUKWIVMOIRGG-UHFFFAOYSA-N,5,5.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
71733,Bufuralol,261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3",CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O,SSEBTPPFLLCUMN-UHFFFAOYSA-N,10,3.5,NA,NA,NA,4,NA,NA,2,NA,NA,NA,NA,286,NA,NA,143,NA,2,6
71755,Spizofurone,202.21,C12H10O3,"InChI=1S/C12H10O3/c1-7(13)8-2-3-10-9(6-8)11(14)12(15-10)4-5-12/h2-3,6H,4-5H2,1H3",CC(=O)C1=CC2=C(C=C1)OC3(C2=O)CC3,SETMGIIITGNLAS-UHFFFAOYSA-N,6,1.5,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
71771,Aceclofenac,354.2,C16H13Cl2NO4,"InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)",C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl,MNIPYSSQXLZQLJ-UHFFFAOYSA-N,14,4.3,1,1,NA,NA,NA,1,NA,NA,64,64,NA,NA,NA,64,NA,NA,3,3
71777,Lufenuron,511.1,C17H8Cl2F8N2O3,"InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)",C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F,PWPJGUXAGUPAHP-UHFFFAOYSA-N,16,6.4,1,1,NA,NA,NA,NA,NA,NA,70,70,NA,NA,NA,NA,NA,NA,2,2
71781,Glemanserin,295.4,C20H25NO,"InChI=1S/C20H25NO/c22-20(18-9-5-2-6-10-18)19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17/h1-10,19-20,22H,11-16H2",C1CN(CCC1C(C2=CC=CC=C2)O)CCC3=CC=CC=C3,AXNGJCOYCMDPQG-UHFFFAOYSA-N,10,3.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
71792,Talsaclidine,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-2-7-12-10-8-11-5-3-9(10)4-6-11/h1,9-10H,3-8H2/t10-/m0/s1",C#CCO[C@H]1CN2CCC1CC2,XVFJONKUSLSKSW-JTQLQIEISA-N,10,0.8,11,1,NA,1,NA,NA,NA,NA,920,84,NA,84,NA,NA,NA,NA,3,13
71797,Penethamate,433.6,C22H31N3O4S,"InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1",CCN(CC)CCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C,AFKRZUUZFWTBCC-WSTZPKSXSA-N,6,2.9,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
71800,Iodohippuric acid i-131,309.07,C9H8INO3,"InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)/i10+4",C1=CC=C(C(=C1)C(=O)NCC(=O)O)[131I],CORFWQGVBFFZHF-AKGSDVBQSA-N,5,1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
71812,Clofenetamine,331.9,C20H26ClNO,"InChI=1S/C20H26ClNO/c1-4-22(5-2)15-16-23-20(3,17-9-7-6-8-10-17)18-11-13-19(21)14-12-18/h6-14H,4-5,15-16H2,1-3H3",CCN(CC)CCOC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)Cl,IKFQEQVEOQNTRJ-UHFFFAOYSA-N,7,4.9,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,1,2
71815,Secnidazole,185.18,C7H11N3O3,"InChI=1S/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3",CC1=NC=C(N1CC(C)O)[N+](=O)[O-],KPQZUUQMTUIKBP-UHFFFAOYSA-N,15,0.2,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
71818,Menbutone,258.269,C15H14O4,"InChI=1S/C15H14O4/c1-19-14-8-6-11(13(16)7-9-15(17)18)10-4-2-3-5-12(10)14/h2-6,8H,7,9H2,1H3,(H,17,18)",COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O,FHGJSJFIQNQBCK-UHFFFAOYSA-N,7,2.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
71853,Chitosan,1526.5,C56H103N9O39,"InChI=1S/C56H103N9O39/c1-87-56(86)65-28-38(84)46(19(10-74)96-55(28)104-45-18(9-73)95-49(27(64)37(45)83)97-39-12(3-67)88-47(85)20(57)31(39)77)103-54-26(63)36(82)44(17(8-72)94-54)102-53-25(62)35(81)43(16(7-71)93-53)101-52-24(61)34(80)42(15(6-70)92-52)100-51-23(60)33(79)41(14(5-69)91-51)99-50-22(59)32(78)40(13(4-68)90-50)98-48-21(58)30(76)29(75)11(2-66)89-48/h11-55,66-85H,2-10,57-64H2,1H3,(H,65,86)/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,",COC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)N)O)N)O)N)O)N)O)N)O)N)O,FLASNYPZGWUPSU-SICDJOISSA-N,11,-21.4,88,4,4,48,NA,90,4,NA,3435,156,156,1874,NA,3513,156,NA,6,238
71856,"8-Hydroxyquinoline-5,7-disulphonic acid",305.3,C9H7NO7S2,"InChI=1S/C9H7NO7S2/c11-9-7(19(15,16)17)4-6(18(12,13)14)5-2-1-3-10-8(5)9/h1-4,11H,(H,12,13,14)(H,15,16,17)",C1=CC2=C(C(=C(C=C2S(=O)(=O)O)S(=O)(=O)O)O)N=C1,XSULSEYNDUGHLM-UHFFFAOYSA-N,3,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
71863,Minepentate,305.4,C18H27NO3,"InChI=1S/C18H27NO3/c1-19(2)12-13-21-14-15-22-17(20)18(10-6-7-11-18)16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-15H2,1-2H3",CN(C)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2,XZUULFZXNSIACY-UHFFFAOYSA-N,6,3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
71893,Rolziracetam,139.15,C7H9NO2,"InChI=1S/C7H9NO2/c9-6-3-1-5-2-4-7(10)8(5)6/h5H,1-4H2",C1CC(=O)N2C1CCC2=O,IEZDOKQWPWZVQF-UHFFFAOYSA-N,7,-0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
71897,Mepiprazole,304.82,C16H21ClN4,"InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)",CC1=CC(=NN1)CCN2CCN(CC2)C3=CC(=CC=C3)Cl,DOTIMEKVTCOGED-UHFFFAOYSA-N,6,3.2,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,1,2
71921,D-Glycerophosphocholine,258.23,C8H21NO6P,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCOP(=O)(O)OC[C@H](CO)O,SUHOQUVVVLNYQR-QMMMGPOBSA-O,2,-2.3,6,4,NA,NA,NA,5,NA,NA,462,308,NA,NA,NA,385,NA,NA,3,15
71927,Amezinium,202.23,C11H12N3O,"InChI=1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1",COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2,VXROHTDSRBRJLN-UHFFFAOYSA-O,7,1.8,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,162,NA,NA,81,NA,2,3
71999,Proterguride,368.5,C22H32N4O,"InChI=1S/C22H32N4O/c1-4-10-26-14-16(24-22(27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-23-19)11-20(18)26/h7-9,13,16,18,20,23H,4-6,10-12,14H2,1-3H3,(H,24,27)/t16-,18+,20+/m0/s1",CCCN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)NC(=O)N(CC)CC,FCRJELOYDVBTGW-ILZDJORESA-N,6,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
72006,Nipradilol,326.34,C15H22N2O6,"InChI=1S/C15H22N2O6/c1-10(2)16-7-12(18)8-21-14-5-3-4-11-6-13(23-17(19)20)9-22-15(11)14/h3-5,10,12-13,16,18H,6-9H2,1-2H3",CC(C)NCC(COC1=CC=CC2=C1OCC(C2)O[N+](=O)[O-])O,OMCPLEZZPVJJIS-UHFFFAOYSA-N,10,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
72015,Panipenem,339.4,C15H21N3O4S,"InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1",C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S[C@H]3CCN(C3)C(=N)C)O,TYMABNNERDVXID-DLYFRVTGSA-N,10,0,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,1,1
72016,Efaroxan,216.28,C13H16N2O,"InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)",CCC1(CC2=CC=CC=C2O1)C3=NCCN3,RATZLMXRALDSJW-UHFFFAOYSA-N,10,1.7,2,1,NA,2,NA,5,NA,NA,135,67,NA,135,NA,337,NA,NA,4,10
72036,Fluparoxan,195.19,C10H10FNO2,"InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2/t8-,9-/m0/s1",C1[C@H]2[C@H](CN1)OC3=C(O2)C=CC=C3F,XSOUHEXVEOQRKJ-IUCAKERBSA-N,8,1.2,2,NA,NA,NA,NA,1,NA,NA,171,NA,NA,NA,NA,85,NA,NA,2,3
72048,Bicisate,324.5,C12H24N2O4S2,"InChI=1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1",CCOC(=O)[C@H](CS)NCCN[C@@H](CS)C(=O)OCC,RZQNBTMGBODDSK-UWVGGRQHSA-N,9,0.6,8,8,NA,4,NA,NA,1,NA,592,592,NA,296,NA,NA,74,NA,4,21
72058,Butrol,450.5,C18H34N4O9,"InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15-/m1/s1",C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CO)[C@@H](CO)O)CC(=O)O,JZNZSKXIEDHOBD-HUUCEWRRSA-N,4,-9.8,6,10,NA,NA,NA,5,NA,NA,375,626,NA,NA,NA,313,NA,NA,3,21
72075,Bamipine,280.4,C19H24N2,"InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3",CN1CCC(CC1)N(CC2=CC=CC=C2)C3=CC=CC=C3,VZSXTYKGYWISGQ-UHFFFAOYSA-N,12,4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
72081,Terlipressin,1227.4,C52H74N16O15S2,"InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,BENFXAYNYRLAIU-QSVFAHTRSA-N,13,-5.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,1,1
72093,Otilonium,483.7,C29H43N2O4,"InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1",CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC,NQHNLNLJPDMBFN-UHFFFAOYSA-O,9,6.8,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
72106,Morniflumate,395.4,C19H20F3N3O3,"InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)",C1COCCN1CCOC(=O)C2=C(N=CC=C2)NC3=CC=CC(=C3)C(F)(F)F,LDXSPUSKBDTEKA-UHFFFAOYSA-N,14,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
72111,"[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C,NZCRJKRKKOLAOJ-IIBMFGDOSA-N,13,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
72128,Pentetreotide,1394.6,C63H87N13O19S2,"InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O,CNLWNYCFDMAZCB-HUVROIHYSA-N,5,-9.4,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
72148,Tropatepine,333.5,C22H23NS,"InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1",CN1[C@H]2CC[C@H]1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2,JOQKFRLFXDPXHX-ROUUACIJSA-N,5,4.8,NA,NA,NA,2,NA,NA,3,NA,NA,NA,NA,169,NA,NA,254,NA,2,5
72185,Avarol,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19,22-23H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1",C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)O)O)CCC=C2C)C,JSPUCPNQXKTYRO-LWILDLIXSA-N,9,6,4,NA,NA,NA,NA,NA,NA,NA,304,NA,NA,NA,NA,NA,NA,NA,1,4
72186,Avarone,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h6,8-9,12,15,19H,5,7,10-11,13H2,1-4H3/t15-,19+,20+,21+/m0/s1",C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C=CC3=O)CCC=C2C)C,VPRHEJGLNUDEEH-LWILDLIXSA-N,7,4.8,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
72203,C.I. Acid Violet 19,541.6,C20H19N3O9S3,"InChI=1S/C20H19N3O9S3/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)",CC1=CC(=C(C2=CC(=C(C=C2)N)S(=O)(=O)O)C3=CC(=C(C=C3)N)S(=O)(=O)O)C=C(C1=N)S(=O)(=O)O,FKDGKTNDRAXENR-UHFFFAOYSA-N,7,1.2,NA,NA,NA,1,NA,3,2,NA,NA,NA,NA,69,NA,207,138,NA,3,6
72245,"2',3'-Dideoxyuridine-5'-triphosphate",452.14,C9H15N2O13P3,"InChI=1S/C9H15N2O13P3/c12-7-3-4-11(9(13)10-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H,10,12,13)(H2,14,15,16)/t6-,8+/m0/s1",C1C[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=O)NC2=O,OTXOHOIOFJSIFX-POYBYMJQSA-N,7,-4.2,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
72271,7-Hydroxystaurosporine,482.5,C28H26N4O4,"InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1",C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@H](NC6=O)O)NC)OC,PBCZSGKMGDDXIJ-HQCWYSJUSA-N,12,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,1,2
72276,(-)-Epicatechin,290.27,C15H14O6,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,PFTAWBLQPZVEMU-UKRRQHHQSA-N,14,0.4,55,8,NA,22,NA,60,1,NA,2904,422,NA,1162,NA,3168,53,NA,5,146
72277,Epigallocatechin,306.27,C15H14O7,"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O,XMOCLSLCDHWDHP-IUODEOHRSA-N,12,0,80,13,7,52,NA,86,4,NA,4214,685,369,2739,NA,4530,211,NA,6,242
72281,Hesperetin,302.28,C16H14O6,"InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O,AIONOLUJZLIMTK-AWEZNQCLSA-N,14,2.4,20,3,NA,6,NA,26,NA,NA,1199,180,NA,360,NA,1559,NA,NA,4,55
72284,Chebulinic acid,956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-FJPMMHPYSA-N,6,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
72285,Unii-JW8L3F5IW9,954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31?,33-,34+,41-/m0/s1",C1[C@@H]2C3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-VMXBZOPGSA-N,4,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
72287,Levomepromazine,328.5,C19H24N2OS,"InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1",C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C,VRQVVMDWGGWHTJ-CQSZACIVSA-N,13,4.7,5,9,NA,4,1,1,3,NA,308,554,NA,246,62,62,185,NA,6,23
72293,"Phorbol 12,13-diacetate",448.5,C24H32O8,"InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)28)9-15(10-25)8-16-18-21(5,6)24(18,32-14(4)27)20(31-13(3)26)12(2)23(16,17)30/h7-8,12,16-18,20,25,29-30H,9-10H2,1-6H3/t12-,16+,17-,18-,20-,22-,23-,24-/m1/s1",C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)OC(=O)C,OMHXSAMFEJVCPT-XQOWHXTBSA-N,9,0.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,1,1
72300,Magnolol,266.3,C18H18O2,"InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O,VVOAZFWZEDHOOU-UHFFFAOYSA-N,14,5,8,2,1,5,NA,12,NA,NA,491,123,61,307,NA,737,NA,NA,5,28
72301,Tetrahydropalmatine,355.4,C21H25NO4,"InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1",COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC,AEQDJSLRWYMAQI-KRWDZBQOSA-N,13,3.2,2,NA,NA,2,NA,3,NA,NA,135,NA,NA,135,NA,202,NA,NA,3,7
72303,Honokiol,266.3,C18H18O2,"InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2",C=CCC1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C,FVYXIJYOAGAUQK-UHFFFAOYSA-N,10,5,16,2,1,5,NA,17,1,NA,931,116,58,291,NA,989,58,NA,6,42
72304,Isoflavone,222.24,C15H10O2,InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H,C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O,GOMNOOKGLZYEJT-UHFFFAOYSA-N,10,3.2,50,9,3,13,NA,49,3,NA,2447,441,147,636,NA,2398,147,NA,6,127
72307,Sesamin,354.4,C20H18O6,"InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1",C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6,PEYUIKBAABKQKQ-AFHBHXEDSA-N,10,2.7,11,2,1,5,NA,18,3,NA,696,126,63,316,NA,1138,190,NA,6,40
72310,Columbamine,338.4,C20H20NO4,"InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1",COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC,YYFOFDHQVIODOQ-UHFFFAOYSA-O,8,3.4,2,NA,NA,1,NA,NA,NA,NA,151,NA,NA,75,NA,NA,NA,NA,2,3
72315,"(+)-3,4-Didehydrocoronaridine",336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19?,21-/m0/s1",CCC1=CC2C[C@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-BPLLPPDFSA-N,6,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
72320,Nomilin,514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21+,22-,25+,26-,27+,28-/m1/s1",CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-WNGDLQANSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
72322,Coptisine,320.3,C19H14NO4,"InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1",C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6,XYHOBCMEDLZUMP-UHFFFAOYSA-N,15,3.5,8,3,NA,1,NA,3,NA,NA,537,201,NA,67,NA,201,NA,NA,4,15
72323,Jatrorrhizine,338.4,C20H20NO4,"InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1",COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC,MXTLAHSTUOXGQF-UHFFFAOYSA-O,10,3.4,12,2,NA,1,NA,4,NA,NA,822,137,NA,69,NA,274,NA,NA,4,19
72326,Betulin,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)CO,FVWJYYTZTCVBKE-ROUWMTJPSA-N,12,8.3,3,NA,NA,1,NA,4,NA,NA,185,NA,NA,62,NA,246,NA,NA,3,8
72341,Tubulosine,475.6,C29H37N3O3,"InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1",CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC,JRVWIILYWSBUMC-PRUVNFMMSA-N,6,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
72344,Nobiletin,402.4,C21H22O8,"InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC,MRIAQLRQZPPODS-UHFFFAOYSA-N,13,3,31,19,NA,6,NA,30,NA,NA,1891,1159,NA,366,NA,1830,NA,NA,4,86
72356,"5-Iodo-6-amino-1,2-benzopyrone",287.05,C9H6INO2,"InChI=1S/C9H6INO2/c10-9-5-1-4-8(12)13-7(5)3-2-6(9)11/h1-4H,11H2",C1=CC(=O)OC2=C1C(=C(C=C2)N)I,WWRAFPGUBABZSD-UHFFFAOYSA-N,8,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
72363,Lysyllysyllysine,402.5,C18H38N6O4,"InChI=1S/C18H38N6O4/c19-10-4-1-7-13(22)16(25)23-14(8-2-5-11-20)17(26)24-15(18(27)28)9-3-6-12-21/h13-15H,1-12,19-22H2,(H,23,25)(H,24,26)(H,27,28)/t13-,14-,15-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N,WBSCNDJQPKSPII-KKUMJFAQSA-N,7,-5.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
72376,Narciclasine,307.25,C14H13NO7,"InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1",C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O,LZAZURSABQIKGB-AEKGRLRDSA-N,10,-1.2,8,NA,NA,NA,NA,1,NA,NA,588,NA,NA,NA,NA,74,NA,NA,2,9
72378,Lycorine,287.31,C16H17NO4,"InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1",C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4,XGVJWXAYKUHDOO-DANNLKNASA-N,13,0,25,3,NA,1,NA,6,NA,NA,1655,199,NA,66,NA,397,NA,NA,4,35
72390,Procysteine,147.15,C4H5NO3S,"InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1",C1[C@H](NC(=O)S1)C(=O)O,BMLMGCPTLHPWPY-REOHCLBHSA-N,9,-0.1,2,1,1,4,NA,3,NA,NA,136,68,68,272,NA,204,NA,NA,5,11
72395,Gentamicin C1,477.6,C21H43N5O7,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC,CEAZRRDELHUEMR-CAMVTXANSA-N,15,-4.1,5,3,NA,2,NA,13,1,NA,188,113,NA,75,NA,490,38,NA,5,24
72422,Mesoporphyrin IX,566.7,C34H38N4O4,"InChI=1S/C34H38N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42)",CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)CC)C,NCAJWYASAWUEBY-UHFFFAOYSA-N,7,4.7,4,NA,1,3,NA,1,1,NA,288,NA,72,216,NA,96,96,NA,5,10
72425,Teleocidin B4,451.6,C28H41N3O2,"InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27-,28+/m0/s1",CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@@](CC[C@]4(C)C=C)(C)C(C)C)CO,PEYTUVXFLCCGCC-YGHSORLUSA-N,10,6.5,2,NA,NA,NA,NA,NA,NA,NA,129,NA,NA,NA,NA,NA,NA,NA,1,2
72429,Leupeptin,426.6,C20H38N6O4,"InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C,GDBQQVLCIARPGH-ULQDDVLXSA-N,12,0.4,25,NA,NA,6,NA,25,NA,1,1399,NA,NA,336,NA,1399,NA,56,4,57
72430,Calpain Inhibitor III,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2,NGBKFLTYGSREKK-PMACEKPBSA-N,10,2.7,11,NA,NA,4,NA,20,1,NA,730,NA,NA,265,NA,1327,66,NA,4,36
72435,Picropodophyllin,414.4,C22H22O8,"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1",COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O,YJGVMLPVUAXIQN-HAEOHBJNSA-N,14,2,2,NA,NA,NA,NA,3,NA,NA,136,NA,NA,NA,NA,204,NA,NA,2,5
72440,D-Amethopterin,454.4,C20H22N8O5,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m1/s1",CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O,FBOZXECLQNJBKD-CYBMUJFWSA-N,10,-1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
72467,"3-[[2-[2-[2-[[2-[[4-[[2-[[6-Amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium",1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21?,22?,23?,24?,25?,29-,30+,34?,35?,36?,37+",CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-VGWQMFASSA-O,10,-7.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
72495,Squalamine,628,C34H65N3O5S,"InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1",C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCN)C)O)C,UIRKNQLZZXALBI-MSVGPLKSSA-N,10,4.3,1,NA,NA,6,NA,4,NA,NA,74,NA,NA,444,NA,296,NA,NA,3,11
72519,Nonactin,736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-",C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-QIIXEHPYSA-N,10,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
72537,Rubrofusarin,272.25,C15H12O5,"InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3",CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O,FPNKCZKRICBAKG-UHFFFAOYSA-N,6,3,2,NA,NA,NA,NA,1,NA,NA,168,NA,NA,NA,NA,84,NA,NA,2,3
72610,"1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-3-ol",188.23,C11H12N2O,"InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2",C1CN2CC3=CC=CC=C3N=C2C1O,YIICVSCAKJMMDJ-UHFFFAOYSA-N,6,0.4,4,NA,NA,NA,NA,NA,NA,NA,304,NA,NA,NA,NA,NA,NA,NA,1,4
72661,Nicotinamide N-oxide,138.12,C6H6N2O2,"InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)",C1=CC(=C[N+](=C1)[O-])C(=O)N,USSFUVKEHXDAPM-UHFFFAOYSA-N,10,-1.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,2,2
72685,Orcein,500.5,C28H24N2O7,"InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3",CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)O)O,QFIIYGZAUXVPSZ-UHFFFAOYSA-N,9,3.9,5,NA,NA,2,NA,2,NA,NA,307,NA,NA,123,NA,123,NA,NA,3,9
72724,Alantolactone,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1",C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C,PXOYOCNNSUAQNS-AGNJHWRGSA-N,11,3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,1,2
72725,2-Amino-3H-phenoxazin-3-one,212.2,C12H8N2O2,"InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2",C1=CC=C2C(=C1)N=C3C=C(C(=O)C=C3O2)N,RDJXPXHQENRCNG-UHFFFAOYSA-N,11,1,1,NA,1,1,NA,NA,NA,NA,76,NA,76,76,NA,NA,NA,NA,3,3
72732,alpha-Lapachone,242.27,C15H14O3,"InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3",CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C,PJWHOPKRRBUSDH-UHFFFAOYSA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
72733,Chimyl alcohol,316.5,C19H40O3,"InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3",CCCCCCCCCCCCCCCCOCC(CO)O,OOWQBDFWEXAXPB-UHFFFAOYSA-N,9,6.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
72758,2-Hydroxypyrazine,96.09,C4H4N2O,"InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",C1=CN=CC(=O)N1,HUTNOYOBQPAKIA-UHFFFAOYSA-N,7,-1.5,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
72777,"4-(2-Aminopropyl)-3,5-dichloro-N,N-dimethylaniline",247.16,C11H16Cl2N2,"InChI=1S/C11H16Cl2N2/c1-7(14)4-9-10(12)5-8(15(2)3)6-11(9)13/h5-7H,4,14H2,1-3H3",CC(CC1=C(C=C(C=C1Cl)N(C)C)Cl)N,DWBMENXBKOCHLV-UHFFFAOYSA-N,5,3.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
72801,"4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane",376.5,C18H36N2O6,InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2,C1COCCOCCN2CCOCCOCCN1CCOCCOCC2,AUFVJZSDSXXFOI-UHFFFAOYSA-N,8,-1,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
72805,"1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane",262.35,C12H26N2O4,"InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2",C1COCCOCCNCCOCCOCCN1,NLMDJJTUQPXZFG-UHFFFAOYSA-N,7,-1.4,4,NA,NA,NA,NA,1,NA,NA,303,NA,NA,NA,NA,76,NA,NA,2,5
72812,"4,7-Diphenyl-1,10-phenanthroline",332.4,C24H16N2,InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H,C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5,DHDHJYNTEFLIHY-UHFFFAOYSA-N,10,5.7,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
72817,"2H-1-Benzopyran-2-one, 7-(ethylamino)-6-methyl-4-(trifluoromethyl)-",271.23,C13H12F3NO2,"InChI=1S/C13H12F3NO2/c1-3-17-10-6-11-8(4-7(10)2)9(13(14,15)16)5-12(18)19-11/h4-6,17H,3H2,1-2H3",CCNC1=CC2=C(C=C1C)C(=CC(=O)O2)C(F)(F)F,NRZJOTSUPLCYDJ-UHFFFAOYSA-N,6,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
72853,13-(Cyclopent-2-enyl)tridecanoic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)",C1CC(C=C1)CCCCCCCCCCCCC(=O)O,XMVQWNRDPAAMJB-UHFFFAOYSA-N,6,7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
72879,Methanesulfonamide,95.12,CH5NO2S,"InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)",CS(=O)(=O)N,HNQIVZYLYMDVSB-UHFFFAOYSA-N,8,-1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
72881,2-Thiophenesulfonamide,163.2,C4H5NO2S2,"InChI=1S/C4H5NO2S2/c5-9(6,7)4-2-1-3-8-4/h1-3H,(H2,5,6,7)",C1=CSC(=C1)S(=O)(=O)N,KTFDYVNEGTXQCV-UHFFFAOYSA-N,13,-0.3,3,NA,NA,NA,NA,NA,NA,NA,260,NA,NA,NA,NA,NA,NA,NA,1,3
72886,L-Cysteic acid,169.16,C3H7NO5S,"InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)S(=O)(=O)O,XVOYSCVBGLVSOL-REOHCLBHSA-N,9,-4.5,2,1,NA,NA,NA,1,NA,1,158,86,NA,NA,NA,79,NA,86,4,5
72898,2-Phenyl-1H-pyrrole,143.18,C10H9N,"InChI=1S/C10H9N/c1-2-5-9(6-3-1)10-7-4-8-11-10/h1-8,11H",C1=CC=C(C=C1)C2=CC=CN2,IRTLROCMFSDSNF-UHFFFAOYSA-N,8,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
72899,Indole-2-carboxylic acid,161.16,C9H7NO2,"InChI=1S/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)",C1=CC=C2C(=C1)C=C(N2)C(=O)O,HCUARRIEZVDMPT-UHFFFAOYSA-N,11,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
72916,"1,2,4-Triazolidine-3,5-dione",101.06,C2H3N3O2,"InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)",C1(=O)NC(=O)NN1,UDATXMIGEVPXTR-UHFFFAOYSA-N,6,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
72935,N-Cyclohexylhydroxylamine,115.17,C6H13NO,"InChI=1S/C6H13NO/c8-7-6-4-2-1-3-5-6/h6-8H,1-5H2",C1CCC(CC1)NO,GUQRKZPMVLRXLT-UHFFFAOYSA-N,6,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
72936,Sophoraflavanone G,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1",CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C,XRYVAQQLDYTHCL-CMJOXMDJSA-N,9,5.8,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
72938,"7-[3-(Aminomethyl)-4-methoxyimino-1-pyrrolidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",389.4,C18H20FN5O4,"InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)",CON=C1CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F,ZRCVYEYHRGVLOC-UHFFFAOYSA-N,11,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
72947,Bafilomycina1,622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",C[C@H]1CC(=CC=C[C@@H]([C@H](OC(=O)C(=CC(=C[C@H]([C@H]1O)C)C)OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)C,XDHNQDDQEHDUTM-ZGOPVUMHSA-N,7,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
73024,Methylene violet,256.32,C14H12N2OS,"InChI=1S/C14H12N2OS/c1-16(2)9-3-5-11-13(7-9)18-14-8-10(17)4-6-12(14)15-11/h3-8H,1-2H3",CN(C)C1=CC2=C(C=C1)N=C3C=CC(=O)C=C3S2,ALJHHTHBYJROOG-UHFFFAOYSA-N,8,2.1,2,NA,NA,1,NA,3,NA,NA,166,NA,NA,83,NA,249,NA,NA,3,6
73041,Xylenol orange,672.7,C31H32N2O13S,"InChI=1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)",CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O,ORZHVTYKPFFVMG-UHFFFAOYSA-N,8,-2.8,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,137,NA,NA,2,3
73057,Schisanhenol,402.5,C23H30O6,"InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1",C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC,FYSHYFPJBONYCQ-QWHCGFSZSA-N,8,4.9,4,NA,NA,1,NA,2,NA,NA,328,NA,NA,82,NA,164,NA,NA,3,7
73062,Kaurenoic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1",C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-OTCXFQBHSA-N,9,5.4,1,NA,NA,NA,NA,1,1,NA,70,NA,NA,NA,NA,70,70,NA,3,3
73065,Lycoricidine,291.26,C14H13NO6,"InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1",C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O,YYDLFVZOIDOGSO-KKBFJBPOSA-N,7,-1.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
73068,CID 73068,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16-,20-,21+/m0/s1",CC(C)[C@@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC,DTFARBHXORYQBF-ORYQWCPZSA-N,5,4.2,NA,NA,1,7,NA,6,2,NA,NA,NA,83,582,NA,499,166,NA,4,16
73078,Tetrandrine,622.7,C38H42N2O6,"InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1",CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC,WVTKBKWTSCPRNU-KYJUHHDHSA-N,13,6.4,8,2,NA,1,NA,4,NA,NA,465,116,NA,58,NA,233,NA,NA,4,15
73087,3-Deazaneplanocin,262.26,C12H14N4O3,"InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10-,11+/m1/s1",C1=CN=C(C2=C1N(C=N2)[C@@H]3C=C([C@H]([C@H]3O)O)CO)N,OMKHWTRUYNAGFG-IEBDPFPHSA-N,9,-1.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,1,2
73094,Tosyl-L-lysine chloromethyl ketone,332.8,C14H21ClN2O3S,"InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1",CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl,RDFCSSHDJSZMTQ-ZDUSSCGKSA-N,9,1.8,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
73110,Rebeccamycin,570.4,C27H21Cl2N3O7,"InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/t13-,22-,23-,24-,27-/m1/s1",CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO,QEHOIJJIZXRMAN-QZQSLCQPSA-N,9,2.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,216,NA,NA,1,3
73111,Sennoside A,862.7,C42H38O20,"InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1",C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O,IPQVTOJGNYVQEO-KGFNBKMBSA-N,15,1.2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
73114,"(1R,2R,8As)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18+,19+,20-/m1/s1",C[C@]12CCCC(C1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-FFADBYAMSA-N,11,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
73117,(+)-Eudesmin,386.4,C22H26O6,"InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1",COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)OC)OC)OC,PEUUVVGQIVMSAW-RZTYQLBFSA-N,7,2.9,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
73145,beta-Amyrin,426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1",C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C,JFSHUTJDVKUMTJ-QHPUVITPSA-N,11,9.2,6,NA,1,1,NA,8,1,NA,389,NA,65,65,NA,519,65,NA,5,17
73146,Aridanin,659.9,C38H61NO8,"InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24+,25-,26+,27-,28+,29+,30+,31-,35-,36+,37+,38-/m0/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O,VRFWJSCLROXBBW-FUHHSGJXSA-N,6,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
73160,(-)-Catechin,290.27,C15H14O6,"InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1",C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O,PFTAWBLQPZVEMU-HIFRSBDPSA-N,11,0.4,2,1,NA,1,NA,1,NA,NA,147,73,NA,73,NA,73,NA,NA,4,5
73161,2-Aminophenylarsonic acid,217.05,C6H8AsNO3,"InChI=1S/C6H8AsNO3/c8-6-4-2-1-3-5(6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)",C1=CC=C(C(=C1)N)[As](=O)(O)O,LQCOCUQCZYAYQK-UHFFFAOYSA-N,6,NULL,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,112,NA,112,NA,NA,2,4
73164,"(3As,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one",232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/t13-,14+/m0/s1",CC1=CCCC(=C[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)C,HRYLQFBHBWLLLL-UONOGXRCSA-N,6,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
73170,alpha-Amyrin,426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C,FSLPMRQHCOLESF-SFMCKYFRSA-N,10,9,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
73174,Dehydrocostus lactone,230.3,C15H18O2,"InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1",C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C,NETSQGRTUNRXEO-XUXIUFHCSA-N,9,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
73178,"1,2,3,6-Tetrakis-O-galloyl-beta-D-glucose",788.6,C34H28O22,"InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O,RATQVALKDAUZBW-XPMKZLBQSA-N,7,1.5,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
73191,Nodakenin,408.4,C20H24O9,"InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1",CC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,HXCGUCZXPFBNRD-DNLMCPORSA-N,9,0.3,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
73193,Tormentic acid,488.7,C30H48O5,"InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O,OXVUXGFZHDKYLS-BLIWDXROSA-N,6,5,2,NA,NA,2,NA,1,NA,NA,146,NA,NA,146,NA,73,NA,NA,3,5
73201,Pinostrobin,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1",COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=CC=C3)O,ORJDDOBAOGKRJV-AWEZNQCLSA-N,8,3.1,4,NA,NA,3,NA,2,NA,NA,291,NA,NA,219,NA,146,NA,NA,3,9
73205,Sigmoidin B,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1",CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)C,SFQIGPZCFNTPOD-KRWDZBQOSA-N,6,4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
73207,Xanthomicrol,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3",COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC)OC,SAMBWAJRKKEEOR-UHFFFAOYSA-N,10,2.9,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
73227,Indole-3-glyoxylamide,188.18,C10H8N2O2,"InChI=1S/C10H8N2O2/c11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H2,11,14)",C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)N,AWMLDBKLOPNOAR-UHFFFAOYSA-N,4,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
73243,"N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid",213.25,C6H15NO5S,"InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)",C(CO)N(CCO)CCS(=O)(=O)O,AJTVSSFTXWNIRG-UHFFFAOYSA-N,8,-4.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
73245,trans-Crocetin,328.4,C20H24O4,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)",CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O,PANKHBYNKQNAHN-UHFFFAOYSA-N,9,5.4,3,1,NA,NA,NA,2,NA,NA,260,87,NA,NA,NA,173,NA,NA,3,6
73255,Voacangine,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-RUGRQLENSA-N,8,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
73268,5-Hydroxyuracil,128.09,C4H4N2O3,"InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)",C1=C(C(=O)NC(=O)N1)O,OFJNVANOCZHTMW-UHFFFAOYSA-N,9,-1.1,7,1,NA,1,NA,7,NA,1,534,76,NA,76,NA,534,NA,76,5,17
73277,2-Chloropyrazine,114.53,C4H3ClN2,InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H,C1=CN=C(C=N1)Cl,GELVZYOEQVJIRR-UHFFFAOYSA-N,8,0.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
73285,Isoalantolactone,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1",C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C,CVUANYCQTOGILD-QVHKTLOISA-N,9,3.4,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
73293,Fascaplysin,271.3,C18H11N2O,InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1,C1=CC=C2C(=C1)C3=C(N2)C4=[N+](C=C3)C5=CC=CC=C5C4=O,WYQIPCUPNMRAKP-UHFFFAOYSA-O,8,4,3,NA,NA,NA,NA,3,NA,NA,226,NA,NA,NA,NA,226,NA,NA,2,6
73296,alpha-Hederin,751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-LLJOFIFVSA-N,8,3.6,1,NA,1,1,NA,1,NA,NA,71,NA,71,71,NA,71,NA,NA,4,4
73299,Hederagenin,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O,PGOYMURMZNDHNS-MYPRUECHSA-N,10,6.8,3,NA,1,1,NA,1,NA,NA,206,NA,69,69,NA,69,NA,NA,4,6
73313,"3,4,5-Trihydroxybenzamidoxime",184.15,C7H8N2O4,"InChI=1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)",C1=C(C=C(C(=C1O)O)O)C(=NO)N,MSLJYSGFUMYUDX-UHFFFAOYSA-N,6,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
73314,5-(N-Methyl-N-isobutyl)amiloride,299.76,C11H18ClN7O,"InChI=1S/C11H18ClN7O/c1-5(2)4-19(3)9-7(12)16-6(8(13)17-9)10(20)18-11(14)15/h5H,4H2,1-3H3,(H2,13,17)(H4,14,15,18,20)",CC(C)CN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N,RVIUMPLAOXSSGN-UHFFFAOYSA-N,9,1.4,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
73317,O(6)-Methyl-2'-deoxyguanosine,281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5-,6+,7+/m0/s1",COC1=NC(=NC2=C1N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O)N,BCKDNMPYCIOBTA-RRKCRQDMSA-N,4,0.1,1,1,NA,NA,NA,2,1,NA,74,74,NA,NA,NA,148,74,NA,4,5
73337,Magnoflorine,342.4,C20H24NO4,"InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1",C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C,YLRXAIKMLINXQY-ZDUSSCGKSA-O,9,2.7,4,1,NA,NA,NA,1,NA,NA,280,70,NA,NA,NA,70,NA,NA,3,6
73352,Peptide T,857.9,C35H55N9O16,"InChI=1S/C35H55N9O16/c1-13(36)28(52)40-22(12-45)31(55)41-25(15(3)47)33(57)43-26(16(4)48)34(58)42-24(14(2)46)32(56)39-21(11-23(37)51)29(53)38-20(10-18-6-8-19(50)9-7-18)30(54)44-27(17(5)49)35(59)60/h6-9,13-17,20-22,24-27,45-50H,10-12,36H2,1-5H3,(H2,37,51)(H,38,53)(H,39,56)(H,40,52)(H,41,55)(H,42,58)(H,43,57)(H,44,54)(H,59,60)/t13-,14+,15+,16+,17+,20-,21-,22-,24-,25-,26-,27-/m0/s1",C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)O,IWHCAJPPWOMXNW-LYKMMFCUSA-N,6,-8.6,9,6,NA,3,NA,4,NA,NA,543,362,NA,181,NA,241,NA,NA,4,22
73357,Gramicidin S,1141.4,C60H92N12O10,"InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1",CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5,IUAYMJGZBVDSGL-XNNAEKOYSA-N,12,4.6,2,NA,NA,1,NA,5,NA,NA,138,NA,NA,69,NA,345,NA,NA,3,8
73358,"[(1R,2S,3R,5R,6S,8R)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20-,21+,22+,23+/m1/s1",C[C@@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-MRPXEQBUSA-N,2,-1,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
73359,Alborixin,885.2,C48H84O14,"InChI=1S/C48H84O14/c1-13-38-43(10,53)18-17-39(58-38)44(11)23-30(7)48(56,62-44)45(12)19-16-35(59-45)41(50)47(55)29(6)21-26(3)37(61-47)24-46(54)28(5)14-15-34(60-46)31(8)33(49)22-36-25(2)20-27(4)40(57-36)32(9)42(51)52/h25-41,49-50,53-56H,13-24H2,1-12H3,(H,51,52)/t25-,26+,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38+,39-,40+,41-,43-,44+,45+,46-,47-,48-/m1/s1",CC[C@H]1[C@](CC[C@@H](O1)[C@@]2(C[C@H]([C@@](O2)([C@@]3(CC[C@H](O3)[C@H]([C@]4([C@@H](C[C@@H]([C@H](O4)C[C@@]5([C@H](CC[C@@H](O5)[C@@H](C)[C@@H](C[C@H]6[C@@H](C[C@@H]([C@H](O6)[C@@H](C)C(=O)O)C)C)O)C)O)C)C)O)O)C)O)C)C)(C)O,WWDHGOLBPBWCNJ-GXXSWWTOSA-N,6,5.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
73360,Pretazettine,331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1",CN1C[C@H]2[C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4[C@@H](O2)O)OCO5,KLJOYDMUWKSYBP-YNBLHMCPSA-N,4,1.3,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
73364,Calpeptin,362.5,C20H30N2O4,"InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1",CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1,PGGUOGKHUUUWAF-ROUUACIJSA-N,10,3.9,10,1,NA,7,NA,28,5,NA,639,64,NA,447,NA,1789,319,NA,5,51
73384,Brazilin,286.28,C16H14O5,"InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1",C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O,UWHUTZOCTZJUKC-JKSUJKDBSA-N,9,1.5,3,NA,NA,2,NA,1,NA,NA,216,NA,NA,144,NA,72,NA,NA,3,6
73397,(S)-Laudanosine,357.4,C21H27NO4,"InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1",CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC,KGPAYJZAMGEDIQ-KRWDZBQOSA-N,8,3.7,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
73398,18alpha-Glycyrrhetinic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-PMTKVOBESA-N,12,6.4,9,2,NA,3,NA,5,NA,NA,518,115,NA,173,NA,288,NA,NA,4,19
73399,Pinoresinol,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O,HGXBRUKMWQGOIE-AFHBHXEDSA-N,8,2.3,2,1,NA,NA,NA,3,NA,NA,136,68,NA,NA,NA,205,NA,NA,3,6
73400,Dauricine,624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC,AQASRZOCERRGBL-ROJLCIKYSA-N,10,6.7,8,NA,NA,NA,NA,2,NA,NA,585,NA,NA,NA,NA,146,NA,NA,2,10
73401,Marrubiin,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-11-15-16-18(2,17(21)24-15)7-4-8-19(16,3)20(13,22)9-5-14-6-10-23-12-14/h6,10,12-13,15-16,22H,4-5,7-9,11H2,1-3H3/t13-,15-,16+,18+,19+,20-/m1/s1",C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@]1(CCC4=COC=C4)O)C)(C(=O)O2)C,HQLLRHCTVDVUJB-OBHOOXMTSA-N,6,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
73412,Madecassic acid,504.7,C30H48O6,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O,PRAUVHZJPXOEIF-AOLYGAPISA-N,7,4.4,2,1,NA,1,NA,4,NA,NA,152,76,NA,76,NA,304,NA,NA,4,8
73419,Solanocapsine,430.7,C27H46N2O2,"InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1",C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O,ZPTJKUUQUDRHTL-QAQRTNARSA-N,7,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
73432,Brusatol,520.5,C26H32O11,"InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1",CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O,ZZZYHIMVKOHVIH-VILODJCFSA-N,5,0.9,1,NA,NA,3,NA,4,NA,NA,68,NA,NA,204,NA,272,NA,NA,3,8
73440,Dehydroleucodin,244.28,C15H16O3,"InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1",CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C,SKNVIAFTENCNGB-BPNCWPANSA-N,7,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
73466,Monotropein,390.34,C16H22O11,"InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1",C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O,HPWWQPXTUDMRBI-NJPMDSMTSA-N,6,-3.1,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
73467,Verbenalin,388.4,C17H24O10,"InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1",C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,HLXRWTJXGMHOFN-XJSNKYLASA-N,9,-1.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
73481,Fangchinoline,608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1",CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC,IIQSJHUEZBTSAT-VMPREFPWSA-N,9,6.1,5,NA,NA,NA,NA,2,NA,NA,356,NA,NA,NA,NA,143,NA,NA,2,7
73484,Agroclavine,238.33,C16H18N2,"InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1",CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C,XJOOMMHNYOJWCZ-UKRRQHHQSA-N,10,2.6,NA,2,NA,NA,NA,1,NA,NA,NA,159,NA,NA,NA,79,NA,NA,2,3
73489,Coronaridine,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-KSWFMABOSA-N,6,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
73498,Panaxadiol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1",C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C,PVLHOJXLNBFHDX-XHJPDDKBSA-N,8,6.9,4,1,NA,1,NA,3,NA,NA,295,74,NA,74,NA,221,NA,NA,4,9
73509,Homoserine lactone,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2",C1COC(=O)C1N,QJPWUUJVYOJNMH-UHFFFAOYSA-N,6,-0.6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
73525,"4-Methyl-3'-phenylspiro(3H-1,4-benzodiazepine-3,2'-oxirane)-2,5(1H,4H)-dione",294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m1/s1",CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC=CC=C4,APLKWZASYUZSBL-PBHICJAKSA-N,6,1.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
73530,Tetrahydroharman-3-carboxylic acid,230.26,C13H14N2O2,"InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17)",CC1C2=C(CC(N1)C(=O)O)C3=CC=CC=C3N2,ZUPHXNBLQCSEIA-UHFFFAOYSA-N,7,-0.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
73537,trans-ACPD,173.17,C7H11NO4,"InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m0/s1",C1C[C@@](C[C@H]1C(=O)O)(C(=O)O)N,YFYNOWXBIBKGHB-MHTLYPKNSA-N,7,-3.2,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,1,4
73549,"Indolo[2,1-b]quinazoline-6,12-dione",248.24,C15H8N2O2,InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H,C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2,VQQVWGVXDIPORV-UHFFFAOYSA-N,9,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,1,2
73568,Corilagin,634.5,C27H22O18,"InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O,TUSDEZXZIZRFGC-XIGLUPEJSA-N,8,0.1,3,NA,NA,1,NA,1,1,NA,202,NA,NA,67,NA,67,67,NA,4,6
73571,Sakuranetin,286.28,C16H14O5,"InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1",COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O,DJOJDHGQRNZXQQ-AWEZNQCLSA-N,12,2.7,2,1,NA,1,NA,2,NA,NA,148,74,NA,74,NA,148,NA,NA,4,6
73581,Bilobalide,326.3,C15H18O8,"InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1",CC(C)(C)[C@@]1(C[C@H]2[C@@]3([C@]14[C@H](C(=O)O[C@H]4OC3=O)O)CC(=O)O2)O,MOLPUWBMSBJXER-YDGSQGCISA-N,8,-0.3,24,16,NA,3,NA,16,NA,NA,1628,1085,NA,203,NA,1085,NA,NA,4,59
73583,Chaetomin,710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28-,29+,30+,31+/m1/s1",CN1C(=O)[C@]2(N(C(=O)[C@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO,ZRZWBWPDBOVIGQ-OKMJTBRXSA-N,5,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
73587,Glycyl-l-histidyl-l-lysine,340.38,C14H24N6O4,"InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)/t10-,11-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN,MVORZMQFXBLMHM-QWRGUYRKSA-N,8,-4.4,2,NA,NA,NA,NA,3,NA,NA,152,NA,NA,NA,NA,228,NA,NA,2,5
73599,"(3S,5R,6R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol",476.7,C30H52O4,"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1",C[C@@]1(CCCC(O1)(C)C)[C@H]2CC[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)O)C,QFJUYMMIBFBOJY-UXZRXANASA-N,6,5.5,1,NA,NA,3,NA,3,NA,NA,77,NA,NA,230,NA,230,NA,NA,3,7
73607,Sakuranin,448.4,C22H24O10,"InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1",COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,NEPMMBQHELYZIW-YMTXFHFDSA-N,5,0.4,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
73619,"(4R,7R,10S,13R,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",709.7,C36H45BrN4O6,"InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/t21-,22+,23-,24-,30+,31+/m0/s1",C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](CC(=C1)C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,GQWYWHOHRVVHAP-YXGIRQFVSA-N,4,5.6,5,2,NA,1,NA,4,1,NA,330,132,NA,66,NA,264,66,NA,5,13
73620,Crinamin,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1",CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-SPOWBLRKSA-N,6,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
73635,Homoeriodictyol,302.28,C16H14O6,"InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1",COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O,FTODBIPDTXRIGS-ZDUSSCGKSA-N,10,2.4,2,1,NA,1,NA,2,NA,NA,161,80,NA,80,NA,161,NA,NA,4,6
73641,Arjunolic acid,488.7,C30H48O5,"InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C,RWNHLTKFBKYDOJ-DDHMHSPCSA-N,6,5.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,1,2
73644,Casuarictin,936.6,C41H28O26,"InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,SWRFKGRMQVLMKA-JIZJWZDPSA-N,6,2.1,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
73658,"(1S,2R,5R,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27-,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1",CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-HIXZKHOGSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
73659,Maslinic acid,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C,MDZKJHQSJHYOHJ-LLICELPBSA-N,15,6.5,4,1,NA,NA,NA,1,NA,NA,262,66,NA,NA,NA,66,NA,NA,3,6
73664,Pheanthine,622.7,C38H42N2O6,"InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1",CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC,WVTKBKWTSCPRNU-LOYHVIPDSA-N,9,6.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
73665,Prochloraz,376.7,C15H16Cl3N3O2,"InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3",CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2,TVLSRXXIMLFWEO-UHFFFAOYSA-N,14,4.6,NA,2,NA,NA,1,NA,1,NA,NA,115,NA,NA,57,NA,57,NA,3,4
73672,Isoxaben,332.4,C18H24N2O4,"InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)",CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC,PMHURSZHKKJGBM-UHFFFAOYSA-N,15,3.9,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
73677,Stictic acid,386.3,C19H14O9,"InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3",CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)OC4O)C=O)OC,SKCUFZLDTAYNBZ-UHFFFAOYSA-N,9,2.2,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
73682,11-Ketotigogenin,430.6,C27H42O4,"InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h15-20,22-24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19+,20+,22+,23+,24-,25+,26+,27-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC(=O)[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,QVZULXNXCIFMTL-IXCVKQQLSA-N,4,4.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
73685,Gallein,364.3,C20H12O7,"InChI=1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H",C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O,PHLYOKFVXIVOJC-UHFFFAOYSA-N,7,2.7,3,1,NA,NA,NA,2,NA,NA,224,75,NA,NA,NA,150,NA,NA,3,6
73726,"1,1-Diphenylpropane",196.29,C15H16,"InChI=1S/C15H16/c1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3",CCC(C1=CC=CC=C1)C2=CC=CC=C2,BUZMJVBOGDBMGI-UHFFFAOYSA-N,6,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
73742,1-Aminoisoquinoline,144.17,C9H8N2,"InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)",C1=CC=C2C(=C1)C=CN=C2N,OSILBMSORKFRTB-UHFFFAOYSA-N,9,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
73759,"2,2'-Dipicolylamine",199.25,C12H13N3,"InChI=1S/C12H13N3/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12/h1-8,13H,9-10H2",C1=CC=NC(=C1)CNCC2=CC=CC=N2,KXZQYLBVMZGIKC-UHFFFAOYSA-N,8,0.7,2,NA,NA,NA,NA,3,NA,NA,142,NA,NA,NA,NA,213,NA,NA,2,5
73802,Callocyanine,300.27,C15H12N2O5,"InChI=1S/C15H12N2O5/c1-17(2)7-3-4-9-11(5-7)22-14-12(16-9)8(15(20)21)6-10(18)13(14)19/h3-6,16H,1-2H3,(H,20,21)",CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)O,DNLNTLLPAVLFLS-UHFFFAOYSA-N,6,0.8,9,2,5,NA,NA,4,NA,NA,673,150,374,NA,NA,299,NA,NA,4,20
73864,Bisphenol AF,336.23,C15H10F6O2,"InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H",C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O,ZFVMWEVVKGLCIJ-UHFFFAOYSA-N,14,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
73879,Methyldiphenylphosphine,200.22,C13H13P,"InChI=1S/C13H13P/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3",CP(C1=CC=CC=C1)C2=CC=CC=C2,UJNZOIKQAUQOCN-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
73894,Trifluoromethanol,86.013,CHF3O,"InChI=1S/CHF3O/c2-1(3,4)5/h5H",C(O)(F)(F)F,WZCZNEGTXVXAAS-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,100,NA,NA,2,2
73949,2-Oxazolidinone,87.08,C3H5NO2,"InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)",C1COC(=O)N1,IZXIZTKNFFYFOF-UHFFFAOYSA-N,11,-0.3,2,NA,NA,2,NA,1,NA,NA,114,NA,NA,114,NA,57,NA,NA,3,5
73984,"Urea, (2-hydroxyethyl)-",104.11,C3H8N2O2,"InChI=1S/C3H8N2O2/c4-3(7)5-1-2-6/h6H,1-2H2,(H3,4,5,7)",C(CO)NC(=O)N,CLAHOZSYMRNIPY-UHFFFAOYSA-N,9,-1.7,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
74049,1-Methyl-4-piperidone,113.16,C6H11NO,"InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3",CN1CCC(=O)CC1,HUUPVABNAQUEJW-UHFFFAOYSA-N,6,-0.3,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
74050,"2,5-Diphenylthiophene",236.3,C16H12S,InChI=1S/C16H12S/c1-3-7-13(8-4-1)15-11-12-16(17-15)14-9-5-2-6-10-14/h1-12H,C1=CC=C(C=C1)C2=CC=C(S2)C3=CC=CC=C3,HWKZNRABKQDKTC-UHFFFAOYSA-N,6,4.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
74079,8-Hydroxyquinoline-2-carboxylic acid,189.17,C10H7NO3,"InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)",C1=CC2=C(C(=C1)O)N=C(C=C2)C(=O)O,UHBIKXOBLZWFKM-UHFFFAOYSA-N,9,1.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
74187,2-Amino-1-methylbenzimidazole,147.18,C8H9N3,"InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)",CN1C2=CC=CC=C2N=C1N,XDFZKQJLNGNJAN-UHFFFAOYSA-N,9,0.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
74201,2-Methoxypyridine,109.13,C6H7NO,"InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3",COC1=CC=CC=N1,IWTFOFMTUOBLHG-UHFFFAOYSA-N,9,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
74210,[2.2]Paracyclophane,208.3,C16H16,"InChI=1S/C16H16/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14/h1-8H,9-12H2",C1CC2=CC=C(CCC3=CC=C1C=C3)C=C2,OOLUVSIJOMLOCB-UHFFFAOYSA-N,8,3.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
74217,3-Aminocoumarin,161.16,C9H7NO2,"InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2",C1=CC=C2C(=C1)C=C(C(=O)O2)N,QWZHDKGQKYEBKK-UHFFFAOYSA-N,7,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
74267,"1,2-Bis(diphenylphosphino)ethane",398.4,C26H24P2,"InChI=1S/C26H24P2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20H,21-22H2",C1=CC=C(C=C1)P(CCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,QFMZQPDHXULLKC-UHFFFAOYSA-N,7,5.9,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
74280,Indole-5-carboxylic acid,161.16,C9H7NO2,"InChI=1S/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)",C1=CC2=C(C=CN2)C=C1C(=O)O,IENZCGNHSIMFJE-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
74300,10-Hydroxydecanoic acid,188.26,C10H20O3,"InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)",C(CCCCC(=O)O)CCCCO,YJCJVMMDTBEITC-UHFFFAOYSA-N,8,2.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
74328,"3-Chloropentane-2,4-dione",134.56,C5H7ClO2,"InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3",CC(=O)C(C(=O)C)Cl,VLRGXXKFHVJQOL-UHFFFAOYSA-N,7,0.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
74358,"1,1-Diphenyl-2-picrylhydrazine",395.3,C18H13N5O6,"InChI=1S/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H",C1=CC=C(C=C1)N(C2=CC=CC=C2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],WCBPJVKVIMMEQC-UHFFFAOYSA-N,7,5.5,4,1,NA,1,NA,8,NA,NA,268,67,NA,67,NA,536,NA,NA,4,14
74426,Phenyl hydrogen sulfate,174.18,C6H6O4S,"InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)",C1=CC=C(C=C1)OS(=O)(=O)O,CTYRPMDGLDAWRQ-UHFFFAOYSA-N,7,0.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,227,NA,NA,1,3
74445,Isophthalamide,164.16,C8H8N2O2,"InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)",C1=CC(=CC(=C1)C(=O)N)C(=O)N,QZUPTXGVPYNUIT-UHFFFAOYSA-N,8,-0.2,3,NA,NA,NA,NA,NA,NA,NA,247,NA,NA,NA,NA,NA,NA,NA,1,3
74483,Perfluorooctanesulfonic acid,500.13,C8HF17O3S,"InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)",C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,YFSUTJLHUFNCNZ-UHFFFAOYSA-N,14,5,5,1,NA,2,NA,4,NA,NA,273,57,NA,109,NA,219,NA,NA,4,12
74484,"2,3,4,5,6-Pentafluorobenzyl bromide",260.99,C7H2BrF5,InChI=1S/C7H2BrF5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h1H2,C(C1=C(C(=C(C(=C1F)F)F)F)F)Br,XDEPVFFKOVDUNO-UHFFFAOYSA-N,6,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
74561,3-Aminopyrazole,83.09,C3H5N3,"InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)",C1=C(NN=C1)N,JVVRJMXHNUAPHW-UHFFFAOYSA-N,7,-0.1,8,NA,NA,2,NA,4,NA,NA,592,NA,NA,148,NA,296,NA,NA,3,14
74567,N-Cyclohexylaniline,175.27,C12H17N,"InChI=1S/C12H17N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1,3-4,7-8,12-13H,2,5-6,9-10H2",C1CCC(CC1)NC2=CC=CC=C2,TXTHKGMZDDTZFD-UHFFFAOYSA-N,8,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
74574,"4,4'-Oxydiphthalic anhydride",310.21,C16H6O7,InChI=1S/C16H6O7/c17-13-9-3-1-7(5-11(9)15(19)22-13)21-8-2-4-10-12(6-8)16(20)23-14(10)18/h1-6H,C1=CC2=C(C=C1OC3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O,QQGYZOYWNCKGEK-UHFFFAOYSA-N,9,2.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
74581,4-Phenylthiazole,161.23,C9H7NS,InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-6-11-7-10-9/h1-7H,C1=CC=C(C=C1)C2=CSC=N2,KXCQDIWJQBSUJF-UHFFFAOYSA-N,5,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
74591,Dimethyl 3-oxopentanedioate,174.15,C7H10O5,"InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3",COC(=O)CC(=O)CC(=O)OC,RNJOKCPFLQMDEC-UHFFFAOYSA-N,6,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
74654,4-Bromophenylacetic acid,215.04,C8H7BrO2,"InChI=1S/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)",C1=CC(=CC=C1CC(=O)O)Br,QOWSWEBLNVACCL-UHFFFAOYSA-N,9,2.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
74688,5-Hydroxyindole-3-acetaldehyde,175.18,C10H9NO2,"InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2",C1=CC2=C(C=C1O)C(=CN2)CC=O,OBFAPCIUSYHFIE-UHFFFAOYSA-N,8,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
74758,N-Benzyloxycarbonyl-6-aminocaproic acid,265.3,C14H19NO4,"InChI=1S/C14H19NO4/c16-13(17)9-5-2-6-10-15-14(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,18)(H,16,17)",C1=CC=C(C=C1)COC(=O)NCCCCCC(=O)O,RXQDBVWDABAAHL-UHFFFAOYSA-N,8,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
74839,N-Acetyl-L-phenylalanine,207.23,C11H13NO3,"InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,CBQJSKKFNMDLON-JTQLQIEISA-N,9,0.6,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
74840,N-Benzyloxycarbonyl-L-leucine,265.3,C14H19NO4,"InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1,USPFMEKVPDBMCG-LBPRGKRZSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
74938,4-Iodophenyl isothiocyanate,261.079,C7H4INS,InChI=1S/C7H4INS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H,C1=CC(=CC=C1N=C=S)I,SNLGBRZZFRSXHA-UHFFFAOYSA-N,7,4.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
74989,Atovaquone,366.8,C22H19ClO3,"InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2",C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,BSJMWHQBCZFXBR-UHFFFAOYSA-N,16,5.2,NA,NA,1,1,NA,NA,NA,NA,NA,NA,56,56,NA,NA,NA,NA,2,2
75018,"5,6-Dimethoxy-1-indanone",192.21,C11H12O3,"InChI=1S/C11H12O3/c1-13-10-5-7-3-4-9(12)8(7)6-11(10)14-2/h5-6H,3-4H2,1-2H3",COC1=C(C=C2C(=C1)CCC2=O)OC,IHMQOBPGHZFGLC-UHFFFAOYSA-N,9,1.6,3,NA,NA,NA,NA,NA,NA,NA,263,NA,NA,NA,NA,NA,NA,NA,1,3
75026,Hexyl carbamate,145.2,C7H15NO2,"InChI=1S/C7H15NO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3,(H2,8,9)",CCCCCCOC(=O)N,ROASJEHPZNKHOF-UHFFFAOYSA-N,6,1.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
75072,Quinolin-8-yl hydrogen sulfate,225.22,C9H7NO4S,"InChI=1S/C9H7NO4S/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)",C1=CC2=C(C(=C1)OS(=O)(=O)O)N=CC=C2,LZWNCISSBNEUOF-UHFFFAOYSA-N,5,0.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
75143,Dihexadecyl hydrogen phosphate,546.8,C32H67O4P,"InChI=1S/C32H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-37(33,34)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3,(H,33,34)",CCCCCCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCCCCCCC,RNPXCFINMKSQPQ-UHFFFAOYSA-N,9,14.5,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,136,NA,136,NA,NA,2,4
75151,DMSO-d6,84.17,C2H6OS,"InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1D3,2D3",[2H]C([2H])([2H])S(=O)C([2H])([2H])[2H],IAZDPXIOMUYVGZ-WFGJKAKNSA-N,5,-0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
75244,1-Naphthamide,171.19,C11H9NO,"InChI=1S/C11H9NO/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,12,13)",C1=CC=C2C(=C1)C=CC=C2C(=O)N,RMHJJUOPOWPRBP-UHFFFAOYSA-N,9,2.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
75245,Naphthalene-2-carboxamide,171.19,C11H9NO,"InChI=1S/C11H9NO/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,12,13)",C1=CC=C2C=C(C=CC2=C1)C(=O)N,JVXXKQIRGQDWOJ-UHFFFAOYSA-N,8,2.6,2,NA,NA,NA,NA,2,NA,NA,159,NA,NA,NA,NA,159,NA,NA,2,4
75282,Ethylene glycol diacrylate,170.16,C8H10O4,"InChI=1S/C8H10O4/c1-3-7(9)11-5-6-12-8(10)4-2/h3-4H,1-2,5-6H2",C=CC(=O)OCCOC(=O)C=C,KUDUQBURMYMBIJ-UHFFFAOYSA-N,11,1.2,2,NA,NA,1,NA,4,NA,NA,124,NA,NA,62,NA,247,NA,NA,3,7
75312,Tetrabutylphosphonium,259.43,C16H36P,"InChI=1S/C16H36P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-16H2,1-4H3/q+1",CCCC[P+](CCCC)(CCCC)CCCC,BJQWBACJIAKDTJ-UHFFFAOYSA-N,5,5,3,1,NA,1,NA,21,1,NA,228,76,NA,76,NA,1599,76,NA,5,27
75318,Monoethyl phthalate,194.18,C10H10O4,"InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)",CCOC(=O)C1=CC=CC=C1C(=O)O,YWWHKOHZGJFMIE-UHFFFAOYSA-N,8,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
75324,"1,3,7,9-Tetramethyluric acid",224.22,C9H12N4O3,InChI=1S/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3,CN1C2=C(N(C1=O)C)N(C(=O)N(C2=O)C)C,QGDOQULISIQFHQ-UHFFFAOYSA-N,11,-0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
75332,(3-Chlorophenyl)hydrazine,142.58,C6H7ClN2,"InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2",C1=CC(=CC(=C1)Cl)NN,GFPJLZASIVURDY-UHFFFAOYSA-N,4,1.8,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,317,NA,79,NA,NA,2,5
75383,2-(4-Amino-N-ethyl-m-toluidino)ethanol,194.27,C11H18N2O,"InChI=1S/C11H18N2O/c1-3-13(6-7-14)10-4-5-11(12)9(2)8-10/h4-5,8,14H,3,6-7,12H2,1-2H3",CCN(CCO)C1=CC(=C(C=C1)N)C,QTLHLXYADXCVCF-UHFFFAOYSA-N,5,1.4,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,1,1
75420,"1H-Pyrazolo[3,4-d]pyrimidin-4-amine",135.13,C5H5N5,"InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)",C1=NNC2=NC=NC(=C21)N,LHCPRYRLDOSKHK-UHFFFAOYSA-N,11,-0.2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
75421,4-Hydroxyindole,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H",C1=CC2=C(C=CN2)C(=C1)O,NLMQHXUGJIAKTH-UHFFFAOYSA-N,10,2.4,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
75452,4-Methoxybenzylamine,137.18,C8H11NO,"InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3",COC1=CC=C(C=C1)CN,IDPURXSQCKYKIJ-UHFFFAOYSA-N,8,0.8,1,NA,NA,1,NA,NA,1,NA,91,NA,NA,91,NA,NA,91,NA,3,3
75463,"1,1'-Diethyl-2,2'-cyanine",327.4,C23H23N2,"InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1",CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41,AGJZCWVTGOVGBS-UHFFFAOYSA-N,6,5.6,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
75471,"2,2,6,6-Tetramethyl-4-piperidinol",157.25,C9H19NO,"InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3",CC1(CC(CC(N1)(C)C)O)C,VDVUCLWJZJHFAV-UHFFFAOYSA-N,9,0.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,146,NA,NA,2,3
75547,9H-Fluoren-2-ol,182.22,C13H10O,"InChI=1S/C13H10O/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8,14H,7H2",C1C2=CC=CC=C2C3=C1C=C(C=C3)O,ZDOIAPGLORMKTR-UHFFFAOYSA-N,10,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
75606,N-Formylglycine,103.08,C3H5NO3,"InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)",C(C(=O)O)NC=O,UGJBHEZMOKVTIM-UHFFFAOYSA-N,7,-0.9,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,286,NA,NA,1,4
75619,N-Acetylhistidine,197.19,C8H11N3O3,"InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1",CC(=O)N[C@@H](CC1=CN=CN1)C(=O)O,KBOJOGQFRVVWBH-ZETCQYMHSA-N,8,-0.7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
75645,Cyclobutylamine,71.12,C4H9N,"InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2",C1CC(C1)N,KZZKOVLJUKWSKX-UHFFFAOYSA-N,6,0.2,1,1,NA,NA,NA,NA,NA,1,85,85,NA,NA,NA,NA,NA,85,3,3
75682,"1,3-Isobenzofurandione, 5,5'-sulfonylbis-",358.3,C16H6O8S,"InChI=1S/C16H6O8S/c17-13-9-3-1-7(5-11(9)15(19)23-13)25(21,22)8-2-4-10-12(6-8)16(20)24-14(10)18/h1-6H",C1=CC2=C(C=C1S(=O)(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O,ZHBXLZQQVCDGPA-UHFFFAOYSA-N,6,1.5,1,NA,NA,1,NA,1,NA,NA,82,NA,NA,82,NA,82,NA,NA,3,3
75704,9-Oxononanoic acid,172.22,C9H16O3,"InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)",C(CCCC=O)CCCC(=O)O,WLGDDELKYAWBBL-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
75725,2-(Methylamino)isobutyric acid,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)",CC(C)(C(=O)O)NC,DLAMVQGYEVKIRE-UHFFFAOYSA-N,9,-2.3,NA,1,NA,1,NA,NA,1,NA,NA,66,NA,66,NA,NA,66,NA,3,3
75784,Direct red 80 free acid,1241.2,C45H32N10O21S6,"InChI=1S/C45H32N10O21S6/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)",C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=C(C=C(C=C7)N=NC8=CC=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,IUNAENBIEJRAKZ-UHFFFAOYSA-N,8,3.9,2,1,1,NA,NA,NA,NA,NA,112,56,56,NA,NA,NA,NA,NA,3,4
75810,2-(1-Methyl-1H-imidazol-4-yl)acetic acid,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)",CN1C=C(N=C1)CC(=O)O,ZHCKPJGJQOPTLB-UHFFFAOYSA-N,11,-0.5,NA,NA,1,3,NA,NA,NA,NA,NA,NA,71,212,NA,NA,NA,NA,2,4
75834,4-Nitrophenyl butyrate,209.2,C10H11NO4,"InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3",CCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-],DVDUMIQZEUTAGK-UHFFFAOYSA-N,9,2.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
75855,N-Carbobenzoxy-L-glutamine,280.28,C13H16N2O5,"InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)/t10-/m0/s1",C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)N)C(=O)O,JIMLDJNLXLMGLX-JTQLQIEISA-N,5,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
75896,(2s)-2-Amino-4-sulfinobutanoic acid,167.19,C4H9NO4S,"InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)/t3-/m0/s1",C(CS(=O)O)[C@@H](C(=O)O)N,PDNJLMZEGXHSCU-VKHMYHEASA-N,9,-3.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
75905,Sodium polystyrene sulfonate,184.21,C8H8O3S,"InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)",C=CC1=CC=C(C=C1)S(=O)(=O)O,MAGFQRLKWCCTQJ-UHFFFAOYSA-N,11,1.4,3,NA,1,4,NA,6,NA,NA,180,NA,60,241,NA,361,NA,NA,4,14
75982,"Ethanamine, 2,2'-oxybis-",104.15,C4H12N2O,InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2,C(COCCN)N,GXVUZYLYWKWJIM-UHFFFAOYSA-N,8,-1.8,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
75994,1-Benzylpiperazine,176.26,C11H16N2,"InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2",C1CN(CCN1)CC2=CC=CC=C2,IQXXEPZFOOTTBA-UHFFFAOYSA-N,11,1.3,7,NA,NA,NA,NA,2,NA,NA,500,NA,NA,NA,NA,143,NA,NA,2,9
76079,4-Aminobenzamide,136.15,C7H8N2O,"InChI=1S/C7H8N2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H2,9,10)",C1=CC(=CC=C1C(=O)N)N,QIKYZXDTTPVVAC-UHFFFAOYSA-N,9,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
76083,"N1,N1-Dimethylbenzene-1,2-diamine",136.19,C8H12N2,"InChI=1S/C8H12N2/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,9H2,1-2H3",CN(C)C1=CC=CC=C1N,HJXIRCMNJLIHQR-UHFFFAOYSA-N,7,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76116,Cyclo(phenylalanyl-phenylalanyl),294.3,C18H18N2O2,"InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21)/t15-,16-/m0/s1",C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=CC=C3,JUAPMRSLDANLAS-HOTGVXAUSA-N,7,2.7,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
76137,1-Methoxyphenazine,210.23,C13H10N2O,"InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3",COC1=CC=CC2=NC3=CC=CC=C3N=C21,ZYDGCYWJDWIJCS-UHFFFAOYSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
76190,1-Benzylpiperidine,175.27,C12H17N,"InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2",C1CCN(CC1)CC2=CC=CC=C2,NZVZVGPYTICZBZ-UHFFFAOYSA-N,8,2.6,46,3,NA,NA,NA,6,NA,NA,3407,222,NA,NA,NA,444,NA,NA,3,55
76194,3-Isopropoxypropylamine,117.19,C6H15NO,"InChI=1S/C6H15NO/c1-6(2)8-5-3-4-7/h6H,3-5,7H2,1-2H3",CC(C)OCCCN,VHYUNSUGCNKWSO-UHFFFAOYSA-N,7,0.3,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
76254,6-Methoxy-2-methylbenzothiazole,179.24,C9H9NOS,"InChI=1S/C9H9NOS/c1-6-10-8-4-3-7(11-2)5-9(8)12-6/h3-5H,1-2H3",CC1=NC2=C(S1)C=C(C=C2)OC,DYHLJSUORLPGNT-UHFFFAOYSA-N,7,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76256,6-Nitrobenzothiazole,180.19,C7H4N2O2S,InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,C1=CC2=C(C=C1[N+](=O)[O-])SC=N2,QLUFBCVWKTWKBF-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
76310,2-Aminoindan,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4,9H,5-6,10H2",C1C(CC2=CC=CC=C21)N,LMHHFZAXSANGGM-UHFFFAOYSA-N,7,1.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
76336,"Thiocyanic acid, p-aminophenyl ester",150.2,C7H6N2S,"InChI=1S/C7H6N2S/c8-5-10-7-3-1-6(9)2-4-7/h1-4H,9H2",C1=CC(=CC=C1N)SC#N,NJYFRQQXXXRJHK-UHFFFAOYSA-N,8,1.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,1,1
76458,Triethylene glycol monododecyl ether,318.5,C18H38O4,"InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3",CCCCCCCCCCCCOCCOCCOCCO,FKMHSNTVILORFA-UHFFFAOYSA-N,8,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
76573,Eucalyptin,326.3,C19H18O5,"InChI=1S/C19H18O5/c1-10-17(21)16-14(20)9-15(12-5-7-13(22-3)8-6-12)24-19(16)11(2)18(10)23-4/h5-9,21H,1-4H3",CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)OC)O,NHMMAMIRMITGRD-UHFFFAOYSA-N,5,4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
76581,5-(Hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol,183.2,C9H13NO3,"InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3",CC1=NC=C(C(=C1O)COC)CO,SVINQHQHARVZFF-UHFFFAOYSA-N,12,-0.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
76700,Pentaerythrityl tetrachloride,209.9,C5H8Cl4,"InChI=1S/C5H8Cl4/c6-1-5(2-7,3-8)4-9/h1-4H2",C(C(CCl)(CCl)CCl)Cl,KPZGRMZPZLOPBS-UHFFFAOYSA-N,7,2.7,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
76702,Proxyl nitroxide,142.22,C8H16NO,"InChI=1S/C8H16NO/c1-7(2)5-6-8(3,4)9(7)10/h5-6H2,1-4H3",CC1(CCC(N1[O])(C)C)C,RPDUDBYMNGAHEM-UHFFFAOYSA-N,6,1,2,NA,NA,NA,NA,3,NA,NA,151,NA,NA,NA,NA,227,NA,NA,2,5
76806,6-Carboxyfluorescein,376.3,C21H12O7,"InChI=1S/C21H12O7/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21/h1-9,22-23H,(H,24,25)",C1=CC2=C(C=C1C(=O)O)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O,BZTDTCNHAFUJOG-UHFFFAOYSA-N,9,2.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,64,NA,64,NA,NA,2,2
76808,Phenylalanylleucine,278.35,C15H22N2O3,"InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N,RFCVXVPWSPOMFJ-STQMWFEESA-N,7,-1.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
76809,Boc-beta-Ala-OH,189.21,C8H15NO4,"InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)",CC(C)(C)OC(=O)NCCC(=O)O,WCFJUSRQHZPVKY-UHFFFAOYSA-N,6,0.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
76900,Isoguanine,151.13,C5H5N5O,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)",C1=NC2=NC(=O)NC(=C2N1)N,DRAVOWXCEBXPTN-UHFFFAOYSA-N,11,-1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
76915,"3,5-Di-tert-butyl-o-benzoquinone",220.31,C14H20O2,"InChI=1S/C14H20O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,1-6H3",CC(C)(C)C1=CC(=O)C(=O)C(=C1)C(C)(C)C,NOUZOVBGCDDMSX-UHFFFAOYSA-N,8,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
76958,Polypropylene,354.6,C22H42O3,"InChI=1S/C22H42O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m1/s1",CCCCCCCC[C@@H]1[C@@H](O1)CCCCCCCCCCCC(=O)O,NSYDMBURIUSUDH-RTWAWAEBSA-N,10,8.3,13,3,NA,2,NA,6,NA,NA,583,135,NA,90,NA,269,NA,NA,4,24
76961,Selenocyanate,104.99,CNSe,InChI=1S/CHNSe/c2-1-3/h3H/p-1,C(#N)[Se-],CRDYSYOERSZTHZ-UHFFFAOYSA-M,8,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
76977,1-Pyrenebutyric acid,288.3,C20H16O2,"InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)",C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC(=O)O,QXYRRCOJHNZVDJ-UHFFFAOYSA-N,8,5.1,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
76985,4-(Methylthio)benzaldehyde,152.22,C8H8OS,"InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3",CSC1=CC=C(C=C1)C=O,QRVYABWJVXXOTN-UHFFFAOYSA-N,8,2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
77028,"1,2,3,4-Tetrahydroquinoxaline",134.18,C8H10N2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4,9-10H,5-6H2",C1CNC2=CC=CC=C2N1,HORKYAIEVBUXGM-UHFFFAOYSA-N,8,1.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
77080,Dichlorodioctylstannane,416.1,C16H34Cl2Sn,"InChI=1S/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2*1,3-8H2,2H3;2*1H;/q;;;;+2/p-2",CCCCCCCC[Sn](CCCCCCCC)(Cl)Cl,SBOSGIJGEHWBKV-UHFFFAOYSA-L,12,NULL,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,75,NA,75,75,NA,3,3
77102,"2-Naphthalenecarboxamide, 3-hydroxy-4-[(4-methyl-2-nitrophenyl)azo]-N-(3-nitrophenyl)-",471.4,C24H17N5O6,"InChI=1S/C24H17N5O6/c1-14-9-10-20(21(11-14)29(34)35)26-27-22-18-8-3-2-5-15(18)12-19(23(22)30)24(31)25-16-6-4-7-17(13-16)28(32)33/h2-13,30H,1H3,(H,25,31)",CC1=CC(=C(C=C1)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-])O)[N+](=O)[O-],MCSXGCZMEPXKIW-UHFFFAOYSA-N,5,6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,2,2
77129,2-Methylthiazole,99.16,C4H5NS,"InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3",CC1=NC=CS1,VZWOXDYRBDIHMA-UHFFFAOYSA-N,8,1.4,2,NA,NA,1,NA,2,NA,NA,128,NA,NA,64,NA,128,NA,NA,3,5
77157,Enpiperate,325.4,C20H23NO3,"InChI=1S/C20H23NO3/c1-21-14-12-18(13-15-21)24-19(22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3",CN1CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O,UGYPGJCVNPPUPE-UHFFFAOYSA-N,11,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
77193,"3',4'-Dimethylacetophenone",148.2,C10H12O,"InChI=1S/C10H12O/c1-7-4-5-10(9(3)11)6-8(7)2/h4-6H,1-3H3",CC1=C(C=C(C=C1)C(=O)C)C,WPRAXAOJIODQJR-UHFFFAOYSA-N,7,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
77213,Cytosine-5-carboxylic acid,155.11,C5H5N3O3,"InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)",C1=NC(=O)NC(=C1C(=O)O)N,BLQMCTXZEMGOJM-UHFFFAOYSA-N,7,-0.9,2,NA,NA,NA,NA,2,NA,NA,142,NA,NA,NA,NA,142,NA,NA,2,4
77258,"2,4,6-Tris(2-pyridyl)-s-triazine",312.3,C18H12N6,InChI=1S/C18H12N6/c1-4-10-19-13(7-1)16-22-17(14-8-2-5-11-20-14)24-18(23-16)15-9-3-6-12-21-15/h1-12H,C1=CC=NC(=C1)C2=NC(=NC(=N2)C3=CC=CC=N3)C4=CC=CC=N4,KMVWNDHKTPHDMT-UHFFFAOYSA-N,11,2.1,2,1,NA,1,NA,1,NA,NA,159,80,NA,80,NA,80,NA,NA,4,5
77390,"Benzenamine, 4-[(6-methoxy-2-benzothiazolyl)azo]-N,N-dimethyl-",312.4,C16H16N4OS,"InChI=1S/C16H16N4OS/c1-20(2)12-6-4-11(5-7-12)18-19-16-17-14-9-8-13(21-3)10-15(14)22-16/h4-10H,1-3H3",CN(C)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)OC,AVPFTROGVGTTEC-UHFFFAOYSA-N,8,4.6,2,NA,NA,NA,NA,2,NA,NA,191,NA,NA,NA,NA,191,NA,NA,2,4
77553,3-Acetylcoumarin,188.18,C11H8O3,"InChI=1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3",CC(=O)C1=CC2=CC=CC=C2OC1=O,CSPIFKKOBWYOEX-UHFFFAOYSA-N,9,1.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
77637,Cyclopropanecarbonyl chloride,104.53,C4H5ClO,"InChI=1S/C4H5ClO/c5-4(6)3-1-2-3/h3H,1-2H2",C1CC1C(=O)Cl,ZOOSILUVXHVRJE-UHFFFAOYSA-N,7,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
77667,"1,2,3,4,5-Pentamethylcyclopentadiene",136.23,C10H16,"InChI=1S/C10H16/c1-6-7(2)9(4)10(5)8(6)3/h6H,1-5H3",CC1C(=C(C(=C1C)C)C)C,WQIQNKQYEUMPBM-UHFFFAOYSA-N,6,1.9,1,1,NA,NA,NA,1,NA,NA,59,59,NA,NA,NA,59,NA,NA,3,3
77687,Ethyl (trimethylsilyl)acetate,160.29,C7H16O2Si,"InChI=1S/C7H16O2Si/c1-5-9-7(8)6-10(2,3)4/h5-6H2,1-4H3",CCOC(=O)C[Si](C)(C)C,QQFBQBDINHJDMN-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
77718,"Benzoic acid, 2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-",487.3,C24H16Cl2O7,"InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30)",CC(=O)OC1=C(C=C2C(C3=CC(=C(C=C3OC2=C1)OC(=O)C)Cl)C4=CC=CC=C4C(=O)O)Cl,PXEZTIWVRVSYOK-UHFFFAOYSA-N,6,5.2,18,3,1,22,NA,48,3,NA,1000,167,56,1223,NA,2668,167,NA,6,95
77726,1-Phenylpyrrolidine,147.22,C10H13N,"InChI=1S/C10H13N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-3,6-7H,4-5,8-9H2",C1CCN(C1)C2=CC=CC=C2,VDQQJMHXZCMNMU-UHFFFAOYSA-N,6,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
77793,4'-Methoxyflavone,252.26,C16H12O3,"InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3",COC1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,OMICQBVLCVRFGN-UHFFFAOYSA-N,11,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
77794,3-Amino-1-phenyl-2-pyrazolin-5-one,175.19,C9H9N3O,"InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)",C1C(=NN(C1=O)C2=CC=CC=C2)N,LPOVZHYARSAVIZ-UHFFFAOYSA-N,8,0.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
77838,1-Phenanthrenamine,193.24,C14H11N,"InChI=1S/C14H11N/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9H,15H2",C1=CC=C2C(=C1)C=CC3=C2C=CC=C3N,CXZOCEZMGWOOFD-UHFFFAOYSA-N,7,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
77890,"1,1,1-Triphenylsilylamine",275.4,C18H17NSi,"InChI=1S/C18H17NSi/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,19H2",C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)N,GLQOALGKMKUSBF-UHFFFAOYSA-N,5,NULL,3,NA,NA,1,NA,1,1,NA,193,NA,NA,64,NA,64,64,NA,4,6
77899,"3-Methyl-5,5-diphenylimidazolidine-2,4-dione",266.29,C16H14N2O2,"InChI=1S/C16H14N2O2/c1-18-14(19)16(17-15(18)20,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H,17,20)",CN1C(=O)C(NC1=O)(C2=CC=CC=C2)C3=CC=CC=C3,LTYDTBHSPIJPEG-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
77913,"4-Phenyl-1,2,4-triazoline-3,5-dione",175.14,C8H5N3O2,InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)N2C(=O)N=NC2=O,ISULLEUFOQSBGY-UHFFFAOYSA-N,8,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
77937,2-Aminooctanedioic acid,189.21,C8H15NO4,"InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)",C(CCC(C(=O)O)N)CCC(=O)O,YOFPFYYTUIARDI-UHFFFAOYSA-N,5,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
77964,"n,n,n-Trimethyl-2-(tetradecanoyloxy)ethanaminium",314.5,C19H40NO2,"InChI=1S/C19H40NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19(21)22-18-17-20(2,3)4/h5-18H2,1-4H3/q+1",CCCCCCCCCCCCCC(=O)OCC[N+](C)(C)C,HYPHVSJUVHDHIL-UHFFFAOYSA-N,3,6.4,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
77981,Phenylheptatriyne,164.2,C13H8,"InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3",CC#CC#CC#CC1=CC=CC=C1,ACKWHAMNCLDPRO-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
77982,Ribose-5-phosphate,230.11,C5H11O8P,"InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4+,5-/m0/s1",C([C@H]([C@H]([C@H](C=O)O)O)O)OP(=O)(O)O,PPQRONHOSHZGFQ-LMVFSUKVSA-N,7,-3.4,2,NA,1,1,NA,1,NA,NA,127,NA,63,63,NA,63,NA,NA,4,5
77991,Rivastigmine,250.34,C14H22N2O2,"InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1",CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C,XSVMFMHYUFZWBK-NSHDSACASA-N,13,2.3,1207,628,6,192,8,153,56,110,63574,33077,316,10113,421,8059,2950,5794,8,2360
77999,Rosiglitazone,357.4,C18H19N3O3S,"InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)",CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3,YASAKCUCGLMORW-UHFFFAOYSA-N,16,3.1,101,16,11,21,NA,64,3,NA,4592,727,500,955,NA,2910,136,NA,6,216
78014,"3,5-Diaminopyridine",109.13,C5H7N3,"InChI=1S/C5H7N3/c6-4-1-5(7)3-8-2-4/h1-3H,6-7H2",C1=C(C=NC=C1N)N,ABYXFACYSGVHCW-UHFFFAOYSA-N,5,-0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
78016,"3,5-Dihydroxy-4-methoxybenzoic acid",184.15,C8H8O5,"InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)",COC1=C(C=C(C=C1O)C(=O)O)O,UBXDWYFLYYJQFR-UHFFFAOYSA-N,7,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
78027,N-(Pyridin-2-ylmethyl)aniline,184.24,C12H12N2,"InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2",C1=CC=C(C=C1)NCC2=CC=CC=N2,FTCFXBBBKDOQJA-UHFFFAOYSA-N,8,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
78160,Erucin,161.3,C6H11NS2,"InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3",CSCCCCN=C=S,IHQDGXUYTSZGOG-UHFFFAOYSA-N,13,3,1,NA,NA,2,NA,2,NA,NA,73,NA,NA,146,NA,146,NA,NA,3,5
78165,2-(N-Morpholino)-ethanesulfonic acid,195.24,C6H13NO4S,"InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)",C1COCCN1CCS(=O)(=O)O,SXGZJKUKBWWHRA-UHFFFAOYSA-N,11,-3.5,8,2,NA,20,NA,13,2,1,450,113,NA,1126,NA,732,113,56,6,46
78168,5-Hydroxymethyluracil,142.11,C5H6N2O3,"InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)",C1=C(C(=O)NC(=O)N1)CO,JDBGXEHEIRGOBU-UHFFFAOYSA-N,11,-1.9,1,1,NA,NA,NA,1,NA,1,72,72,NA,NA,NA,72,NA,72,4,4
78232,"1,4-Dioxane-2,6-dione",116.07,C4H4O4,InChI=1S/C4H4O4/c5-3-1-7-2-4(6)8-3/h1-2H2,C1C(=O)OC(=O)CO1,PIYNUZCGMLCXKJ-UHFFFAOYSA-N,6,-0.4,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
78261,"1,2,4,5-Benzenetetramine",138.17,C6H10N4,"InChI=1S/C6H10N4/c7-3-1-4(8)6(10)2-5(3)9/h1-2H,7-10H2",C1=C(C(=CC(=C1N)N)N)N,ANUAIBBBDSEVKN-UHFFFAOYSA-N,6,-0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
78277,Arsenobenzene,304.05,C12H10As2,InChI=1S/C12H10As2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)[As]=[As]C2=CC=CC=C2,AWYSLGMLVOSVIS-UHFFFAOYSA-N,6,NULL,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
78280,4-(4-Methoxyphenyl)butyric acid,194.23,C11H14O3,"InChI=1S/C11H14O3/c1-14-10-7-5-9(6-8-10)3-2-4-11(12)13/h5-8H,2-4H2,1H3,(H,12,13)",COC1=CC=C(C=C1)CCCC(=O)O,LZHMNCJMXQKSBY-UHFFFAOYSA-N,7,2.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
78318,Phenylmethanesulfonamide,171.22,C7H9NO2S,"InChI=1S/C7H9NO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)",C1=CC=C(C=C1)CS(=O)(=O)N,ABOYDMHGKWRPFD-UHFFFAOYSA-N,11,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
78319,"2,3-Dihydrobenzothiophene",136.22,C8H8S,"InChI=1S/C8H8S/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2",C1CSC2=CC=CC=C21,YJUFGFXVASPYFQ-UHFFFAOYSA-N,5,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
78328,1-(3-Aminopropyl)-4-methylpiperazine,157.26,C8H19N3,"InChI=1S/C8H19N3/c1-10-5-7-11(8-6-10)4-2-3-9/h2-9H2,1H3",CN1CCN(CC1)CCCN,RGUABPVONIGVAT-UHFFFAOYSA-N,7,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
78446,Tetrahydro-4-methyl-2H-pyran,100.16,C6H12O,"InChI=1S/C6H12O/c1-6-2-4-7-5-3-6/h6H,2-5H2,1H3",CC1CCOCC1,OVRKATYHWPCGPZ-UHFFFAOYSA-N,6,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
78501,"2,2-Bis(hydroxymethyl)propionic acid",134.13,C5H10O4,"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)",CC(CO)(CO)C(=O)O,PTBDIHRZYDMNKB-UHFFFAOYSA-N,10,-1.3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
78576,"1H-Imidazol-2-amine, N-(2,6-dimethylphenyl)-4,5-dihydro-",189.26,C11H15N3,"InChI=1S/C11H15N3/c1-8-4-3-5-9(2)10(8)14-11-12-6-7-13-11/h3-5H,6-7H2,1-2H3,(H2,12,13,14)",CC1=C(C(=CC=C1)C)NC2=NCCN2,IVCKBWZBJVLCDH-UHFFFAOYSA-N,6,1.4,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
78644,Phenyl N-phenylcarbamate,213.23,C13H11NO2,"InChI=1S/C13H11NO2/c15-13(14-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,14,15)",C1=CC=C(C=C1)NC(=O)OC2=CC=CC=C2,XVNKRRXASPPECQ-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
78645,2-Hydrazinopyridine,109.13,C5H7N3,"InChI=1S/C5H7N3/c6-8-5-3-1-2-4-7-5/h1-4H,6H2,(H,7,8)",C1=CC=NC(=C1)NN,NWELCUKYUCBVKK-UHFFFAOYSA-N,8,0.3,1,1,NA,NA,NA,1,NA,NA,80,80,NA,NA,NA,80,NA,NA,3,3
78725,2-Phenylquinoxaline,206.24,C14H10N2,InChI=1S/C14H10N2/c1-2-6-11(7-3-1)14-10-15-12-8-4-5-9-13(12)16-14/h1-10H,C1=CC=C(C=C1)C2=NC3=CC=CC=C3N=C2,QWNCDHYYJATYOG-UHFFFAOYSA-N,7,2.9,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,NA,NA,NA,NA,NA,1,3
78764,3-Methoxy-4-nitrobenzoic acid,197.14,C8H7NO5,"InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)",COC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-],PWURRRRGLCVBMX-UHFFFAOYSA-N,6,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
78828,"2,3-Dimethoxyphenol",154.16,C8H10O3,"InChI=1S/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3",COC1=CC=CC(=C1OC)O,QSZCGGBDNYTQHH-UHFFFAOYSA-N,6,1.2,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
78938,1-Propanesulfonic acid,124.16,C3H8O3S,"InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)",CCCS(=O)(=O)O,KCXFHTAICRTXLI-UHFFFAOYSA-N,8,0,1,1,NA,NA,NA,1,NA,NA,77,66,NA,NA,NA,66,NA,NA,3,3
78960,"Imidazo[1,2-a]pyridine",118.14,C7H6N2,InChI=1S/C7H6N2/c1-2-5-9-6-4-8-7(9)3-1/h1-6H,C1=CC2=NC=CN2C=C1,UTCSSFWDNNEEBH-UHFFFAOYSA-N,7,1.8,11,1,NA,2,NA,4,NA,NA,762,69,NA,139,NA,277,NA,NA,4,18
78972,Perfluorophenanthrene,624.11,C14F24,"InChI=1S/C14F24/c15-1-2(16)4(18,10(29,30)14(37,38)12(33,34)6(2,21)22)8(25,26)7(23,24)3(1,17)9(27,28)13(35,36)11(31,32)5(1,19)20",C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F,QKENRHXGDUPTEM-UHFFFAOYSA-N,8,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
79014,D-Glyceraldehyde,90.08,C3H6O3,"InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1",C([C@H](C=O)O)O,MNQZXJOMYWMBOU-VKHMYHEASA-N,9,-1.6,3,NA,NA,2,NA,3,1,NA,199,NA,NA,132,NA,199,66,NA,4,9
79025,alpha-D-Glucose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-DVKNGEFBSA-N,11,-2.6,1,NA,NA,1,NA,3,NA,NA,71,NA,NA,61,NA,184,NA,NA,3,5
79041,2-Acetoxypropanoic acid,132.11,C5H8O4,"InChI=1S/C5H8O4/c1-3(5(7)8)9-4(2)6/h3H,1-2H3,(H,7,8)",CC(C(=O)O)OC(=O)C,WTLNOANVTIKPEE-UHFFFAOYSA-N,7,0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
79045,"1,2-Dithiolane",106.21,C3H6S2,InChI=1S/C3H6S2/c1-2-4-5-3-1/h1-3H2,C1CSSC1,MUZIZEZCKKMZRT-UHFFFAOYSA-N,5,1,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
79059,Ethyl methyl sulfone,108.16,C3H8O2S,"InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3",CCS(=O)(=O)C,YBJCDTIWNDBNTM-UHFFFAOYSA-N,7,0,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
79081,3-Methylpiperidine,99.17,C6H13N,"InChI=1S/C6H13N/c1-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3",CC1CCCNC1,JEGMWWXJUXDNJN-UHFFFAOYSA-N,10,1.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
79088,Pyruvamide,87.08,C3H5NO2,"InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)",CC(=O)C(=O)N,FPOLWERNILTNDK-UHFFFAOYSA-N,7,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
79101,Glycylproline,172.18,C7H12N2O3,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)",C1CC(N(C1)C(=O)CN)C(=O)O,KZNQNBZMBZJQJO-UHFFFAOYSA-N,7,-3.1,3,2,3,5,NA,12,1,NA,203,135,203,338,NA,810,68,NA,6,26
79129,Cyclohexyl isocyanide,109.17,C7H11N,"InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2",[C-]#[N+]C1CCCCC1,XYZMOVWWVXBHDP-UHFFFAOYSA-N,6,1.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
79143,1-Methylcytosine,125.13,C5H7N3O,"InChI=1S/C5H7N3O/c1-8-3-2-4(6)7-5(8)9/h2-3H,1H3,(H2,6,7,9)",CN1C=CC(=NC1=O)N,HWPZZUQOWRWFDB-UHFFFAOYSA-N,9,-1.1,2,1,1,1,NA,6,NA,NA,124,62,62,62,NA,371,NA,NA,5,11
79360,"2,5-Dichlorophenyl isocyanate",188.01,C7H3Cl2NO,InChI=1S/C7H3Cl2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H,C1=CC(=C(C=C1Cl)N=C=O)Cl,PEQMJVGRHNZPAM-UHFFFAOYSA-N,7,4,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
79437,"1,3,7-Trimethyluric acid",210.19,C8H10N4O3,"InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)",CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C,BYXCFUMGEBZDDI-UHFFFAOYSA-N,10,-0.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
79599,4-Bromophenylboronic acid,200.83,C6H6BBrO2,"InChI=1S/C6H6BBrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H",B(C1=CC=C(C=C1)Br)(O)O,QBLFZIBJXUQVRF-UHFFFAOYSA-N,8,NULL,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
79608,"4,6-Diaminopyrimidine",110.12,C4H6N4,"InChI=1S/C4H6N4/c5-3-1-4(6)8-2-7-3/h1-2H,(H4,5,6,7,8)",C1=C(N=CN=C1N)N,MISVBCMQSJUHMH-UHFFFAOYSA-N,6,-0.5,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,NA,NA,2,2
79689,"3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diol",458.5,C20H42O11,"InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2",C(COCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,DTPCFIHYWYONMD-UHFFFAOYSA-N,8,-2.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,1,2
79695,6-Phenylhexanoic acid,192.25,C12H16O2,"InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)",C1=CC=C(C=C1)CCCCCC(=O)O,JTXZPQIXIXYMDY-UHFFFAOYSA-N,7,3.3,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,2,2
79730,"4',5,7-Trimethoxyflavone",312.3,C18H16O5,"InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OC)OC,ZXJJBDHPUHUUHD-UHFFFAOYSA-N,10,2.2,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
79784,Tricine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12)",C(C(=O)O)NC(CO)(CO)CO,SEQKRHFRPICQDD-UHFFFAOYSA-N,9,-5.1,7,1,NA,4,NA,4,NA,NA,445,64,NA,254,NA,254,NA,NA,4,16
79803,1-Pyrroline,69.11,C4H7N,"InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2",C1CC=NC1,ZVJHJDDKYZXRJI-UHFFFAOYSA-N,9,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
79869,2-(1H-Benzimidazol-2-yl)aniline,209.25,C13H11N3,"InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)",C1=CC=C(C(=C1)C2=NC3=CC=CC=C3N2)N,YWNXHTNWOQHFRL-UHFFFAOYSA-N,8,2.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
79954,"[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-",453.6,C21H15N3O3S3,"InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)",CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)O,CTPFWVHDVOKBSN-UHFFFAOYSA-N,5,4.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
80005,1-Hydroxypyrrolidine,87.12,C4H9NO,"InChI=1S/C4H9NO/c6-5-3-1-2-4-5/h6H,1-4H2",C1CCN(C1)O,CWLUFVAFWWNXJZ-UHFFFAOYSA-N,5,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
80040,Diphenyl(o-tolyl)phosphine,276.3,C19H17P,"InChI=1S/C19H17P/c1-16-10-8-9-15-19(16)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-15H,1H3",CC1=CC=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3,MLBZLJCMHFCTQM-UHFFFAOYSA-N,5,5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
80092,N-(Carboxymethyl)-N-(phosphonomethyl)glycine,227.11,C5H10NO7P,"InChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",C(C(=O)O)N(CC(=O)O)CP(=O)(O)O,AZIHIQIVLANVKD-UHFFFAOYSA-N,7,-4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
80170,N-Hydroxysuccinimide,115.09,C4H5NO3,"InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2",C1CC(=O)N(C1=O)O,NQTADLQHYWFPDB-UHFFFAOYSA-N,7,-1.4,2,NA,NA,2,NA,5,NA,NA,120,NA,NA,120,NA,300,NA,NA,3,9
80208,(2-Nitroethyl)benzene,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2",C1=CC=C(C=C1)CC[N+](=O)[O-],XAWCLWKTUKMCMO-UHFFFAOYSA-N,7,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
80220,1-Methylxanthine,166.14,C6H6N4O2,"InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)",CN1C(=O)C2=C(NC1=O)N=CN2,MVOYJPOZRLFTCP-UHFFFAOYSA-N,12,-0.3,6,1,1,10,NA,11,1,NA,342,57,57,569,NA,626,57,NA,6,30
80245,Cyclopropylmethyl,54.09,C4H6,InChI=1S/C4H6/c1-4-2-3-4/h1-3H2,C=C1CC1,XSGHLZBESSREDT-UHFFFAOYSA-N,6,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
80263,"1,1'-Diheptyl-4,4'-bipyridinium",354.6,C24H38N2,"InChI=1S/C24H38N2/c1-3-5-7-9-11-17-25-19-13-23(14-20-25)24-15-21-26(22-16-24)18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18H2,1-2H3/q+2",CCCCCCC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCC,XJGZGUSMZSXHJI-UHFFFAOYSA-N,7,7.3,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
80281,1-Nonadecanol,284.5,C19H40O,"InChI=1S/C19H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20/h20H,2-19H2,1H3",CCCCCCCCCCCCCCCCCCCO,XGFDHKJUZCCPKQ-UHFFFAOYSA-N,5,8.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
80283,L-2-Aminobutyric acid,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",CC[C@@H](C(=O)O)N,QWCKQJZIFLGMSD-VKHMYHEASA-N,10,-2.5,9,6,NA,7,NA,8,2,NA,520,347,NA,405,NA,463,116,NA,5,32
80440,1-(Carboxymethyl)pyridinium,138.14,C7H8NO2,"InChI=1S/C7H7NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-5H,6H2/p+1",C1=CC=[N+](C=C1)CC(=O)O,GJJPLKJBULCRQI-UHFFFAOYSA-O,3,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
80502,Diethyl iminodiacetate,189.21,C8H15NO4,"InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3",CCOC(=O)CNCC(=O)OCC,LJDNMOCAQVXVKY-UHFFFAOYSA-N,6,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
80689,"Ethyl 2-(2,4,5,7-tetrabromo-6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoate",675.9,C22H12Br4O5,"InChI=1S/C22H12Br4O5/c1-2-30-22(29)10-6-4-3-5-9(10)15-11-7-13(23)18(27)16(25)20(11)31-21-12(15)8-14(24)19(28)17(21)26/h3-8,27H,2H2,1H3",CCOC(=O)C1=CC=CC=C1C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br,SQLYYENAJNILOX-UHFFFAOYSA-N,6,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
81129,2-Bromobenzaldehyde,185.02,C7H5BrO,InChI=1S/C7H5BrO/c8-7-4-2-1-3-6(7)5-9/h1-5H,C1=CC=C(C(=C1)C=O)Br,NDOPHXWIAZIXPR-UHFFFAOYSA-N,8,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
81260,"3,6,9,12,15,18,21,24,27,30-Decaoxadotriacontane-1,32-diol",502.6,C22H46O12,"InChI=1S/C22H46O12/c23-1-3-25-5-7-27-9-11-29-13-15-31-17-19-33-21-22-34-20-18-32-16-14-30-12-10-28-8-6-26-4-2-24/h23-24H,1-22H2",C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O,PSVXZQVXSXSQRO-UHFFFAOYSA-N,8,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
81449,4-Pteridinamine,147.14,C6H5N5,"InChI=1S/C6H5N5/c7-5-4-6(11-3-10-5)9-2-1-8-4/h1-3H,(H2,7,9,10,11)",C1=CN=C2C(=N1)C(=NC=N2)N,VFATYAVSACUHHG-UHFFFAOYSA-N,6,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
81462,"2-[Bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol",209.24,C8H19NO5,"InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2",C(CO)N(CCO)C(CO)(CO)CO,OWMVSZAMULFTJU-UHFFFAOYSA-N,10,-3.3,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
81507,Benzo[a]phenoxazin-9-ylidene(dimethyl)azanium,275.3,C18H15N2O,"InChI=1S/C18H15N2O/c1-20(2)13-8-9-15-17(11-13)21-16-10-7-12-5-3-4-6-14(12)18(16)19-15/h3-11H,1-2H3/q+1",C[N+](=C1C=CC2=NC3=C(C=CC4=CC=CC=C43)OC2=C1)C,BZAQMGZYZWMMRU-UHFFFAOYSA-N,5,2.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
81530,Ethyl 2-cyanoacrylate,125.13,C6H7NO2,"InChI=1S/C6H7NO2/c1-3-9-6(8)5(2)4-7/h2-3H2,1H3",CCOC(=O)C(=C)C#N,FGBJXOREULPLGL-UHFFFAOYSA-N,14,1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,1,2
81531,Diisopropylethylamine,129.24,C8H19N,"InChI=1S/C8H19N/c1-6-9(7(2)3)8(4)5/h7-8H,6H2,1-5H3",CCN(C(C)C)C(C)C,JGFZNNIVVJXRND-UHFFFAOYSA-N,8,2.2,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,NA,NA,NA,NA,NA,1,2
81537,Pentaglycine,303.27,C10H17N5O6,"InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)",C(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N,MXHCPCSDRGLRER-UHFFFAOYSA-N,7,-4.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
81595,1-Phenylimidazole,144.17,C9H8N2,InChI=1S/C9H8N2/c1-2-4-9(5-3-1)11-7-6-10-8-11/h1-8H,C1=CC=C(C=C1)N2C=CN=C2,SEULWJSKCVACTH-UHFFFAOYSA-N,10,1.7,3,NA,NA,NA,NA,NA,NA,NA,236,NA,NA,NA,NA,NA,NA,NA,1,3
81629,"1,4-Bis(3-aminopropyl)piperazine",200.32,C10H24N4,InChI=1S/C10H24N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-12H2,C1CN(CCN1CCCN)CCCN,XUSNPFGLKGCWGN-UHFFFAOYSA-N,10,-1.4,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
81721,L-Leucyl-L-alanine,202.25,C9H18N2O3,"InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1",C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N,HSQGMTRYSIHDAC-BQBZGAKWSA-N,7,-2.8,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,1,2
81923,"3,5-Heptanedione",128.169,C7H12O2,"InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3",CCC(=O)CC(=O)CC,DGCTVLNZTFDPDJ-UHFFFAOYSA-N,7,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
81996,Ethyl L-tryptophanate,232.28,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12/h3-6,8,11,15H,2,7,14H2,1H3/t11-/m0/s1",CCOC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,DABYEOZXRSTEGL-NSHDSACASA-N,6,1.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
82029,4-Methylmorpholine N-oxide,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3",C[N+]1(CCOCC1)[O-],LFTLOKWAGJYHHR-UHFFFAOYSA-N,8,-0.7,2,NA,1,NA,NA,9,NA,NA,121,NA,61,NA,NA,546,NA,NA,3,12
82140,1H-Imidazol-2-amine,83.09,C3H5N3,"InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)",C1=CN=C(N1)N,DEPDDPLQZYCHOH-UHFFFAOYSA-N,8,-0.3,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,NA,NA,NA,NA,NA,1,2
82143,Cryptolepine,232.28,C16H12N2,"InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3",CN1C2=CC=CC=C2C=C3C1=C4C=CC=CC4=N3,KURWKDDWCJELSV-UHFFFAOYSA-N,9,3.3,2,1,NA,NA,NA,NA,NA,NA,143,71,NA,NA,NA,NA,NA,NA,2,3
82145,2-Bromohexadecanoic acid,335.32,C16H31BrO2,"InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)",CCCCCCCCCCCCCCC(C(=O)O)Br,DPRAYRYQQAXQPE-UHFFFAOYSA-N,11,7.8,1,NA,1,NA,NA,2,NA,NA,71,NA,71,NA,NA,141,NA,NA,3,4
82146,Bexarotene,348.5,C24H28O2,"InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)",CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C,NAVMQTYZDKMPEU-UHFFFAOYSA-N,15,7.6,60,7,1,7,NA,25,NA,NA,3502,409,58,409,NA,1459,NA,NA,5,100
82148,Agomelatine,243.3,C15H17NO2,"InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)",CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OC,YJYPHIXNFHFHND-UHFFFAOYSA-N,15,2.7,10,8,1,8,NA,8,2,NA,580,464,58,464,NA,464,116,NA,6,37
82227,(+)-alpha-Pinene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1",CC1=CC[C@@H]2C[C@H]1C2(C)C,GRWFGVWFFZKLTI-RKDXNWHRSA-N,12,2.8,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,NA,NA,NA,NA,NA,1,2
82229,(-)-Fenchone,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1",C[C@@]12CC[C@@H](C1)C(C2=O)(C)C,LHXDLQBQYFFVNW-OIBJUYFYSA-N,11,2.3,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
82313,2-(Acetylamino)-2-deoxy-A-D-glucopyranose,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O,OVRNDRQMDRJTHS-PVFLNQBWSA-N,10,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
82320,1-Ethyl-2-benzimidazolinone,162.19,C9H10N2O,"InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)",CCN1C2=CC=CC=C2NC1=O,CXUCKELNYMZTRT-UHFFFAOYSA-N,9,1.1,1,NA,NA,3,NA,1,NA,NA,71,NA,NA,214,NA,71,NA,NA,3,5
82335,Methyl L-alaninate,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1",C[C@@H](C(=O)OC)N,DWKPPFQULDPWHX-VKHMYHEASA-N,5,-0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
82338,"9,10-Bis(phenylethynyl)anthracene",378.5,C30H18,InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H,C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5,ZHBOFZNNPZNWGB-UHFFFAOYSA-N,6,8.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
82546,Trileucine,357.5,C18H35N3O4,"InChI=1S/C18H35N3O4/c1-10(2)7-13(19)16(22)20-14(8-11(3)4)17(23)21-15(18(24)25)9-12(5)6/h10-15H,7-9,19H2,1-6H3,(H,20,22)(H,21,23)(H,24,25)/t13-,14-,15-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)N,DNDWZFHLZVYOGF-KKUMJFAQSA-N,6,-0.9,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
82553,"4-Phenyl-1,2,3,6-tetrahydropyridine",159.23,C11H13N,"InChI=1S/C11H13N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-6,12H,7-9H2",C1CNCC=C1C2=CC=CC=C2,OMPXTQYWYRWWPH-UHFFFAOYSA-N,9,2,NA,NA,NA,7,NA,3,8,NA,NA,NA,NA,560,NA,240,640,NA,3,18
82755,Hydroxytyrosol,154.16,C8H10O3,"InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2",C1=CC(=C(C=C1CCO)O)O,JUUBCHWRXWPFFH-UHFFFAOYSA-N,13,-0.7,30,7,1,29,NA,57,1,NA,1741,406,58,1683,NA,3309,58,NA,6,125
82916,"1,5-Cyclooctadiene",108.18,C8H12,"InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-",C1/C=C\\CC/C=C\\C1,VYXHVRARDIDEHS-QGTKBVGQSA-N,13,3.2,1,NA,NA,1,NA,1,NA,NA,51,NA,NA,51,NA,51,NA,NA,3,3
83239,(2-Hydroxyethyl)methyldiethylammonium,132.22,C7H18NO,"InChI=1S/C7H18NO/c1-4-8(3,5-2)6-7-9/h9H,4-7H2,1-3H3/q+1",CC[N+](C)(CC)CCO,BKMLGCPWXVBXHY-UHFFFAOYSA-N,4,0.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
83254,"[1,1'-Biphenyl]-2-carboxamide",197.23,C13H11NO,"InChI=1S/C13H11NO/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H2,14,15)",C1=CC=C(C=C1)C2=CC=CC=C2C(=O)N,GTKIGDZXPDCIKR-UHFFFAOYSA-N,5,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
83259,"2,3-Dibromo-1,4-naphthoquinone",315.94,C10H4Br2O2,InChI=1S/C10H4Br2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Br)Br,PSMABVOYZJWFBV-UHFFFAOYSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
83314,1-(3-Methylbenzoyl)piperidine,203.28,C13H17NO,"InChI=1S/C13H17NO/c1-11-6-5-7-12(10-11)13(15)14-8-3-2-4-9-14/h5-7,10H,2-4,8-9H2,1H3",CC1=CC(=CC=C1)C(=O)N2CCCCC2,RZQSYVFYSMVASQ-UHFFFAOYSA-N,5,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
83323,"Naphthalene-1,2,4-triol",176.17,C10H8O3,"InChI=1S/C10H8O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11-13H",C1=CC=C2C(=C1)C(=CC(=C2O)O)O,ZRJPJJSLXARURS-UHFFFAOYSA-N,5,2.8,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
83372,Dimethylsulfamoyl chloride,143.59,C2H6ClNO2S,"InChI=1S/C2H6ClNO2S/c1-4(2)7(3,5)6/h1-2H3",CN(C)S(=O)(=O)Cl,JFCHSQDLLFJHOA-UHFFFAOYSA-N,8,0.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
83494,"Phenol, 4,4'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-",268.3,C18H20O2,"InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3",CC(C)(CC(=C)C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,MZLYLGGRVAFGBY-UHFFFAOYSA-N,7,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
83756,3-Aminopropyltrimethoxysilane,179.29,C6H17NO3Si,"InChI=1S/C6H17NO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-7H2,1-3H3",CO[Si](CCCN)(OC)OC,SJECZPVISLOESU-UHFFFAOYSA-N,9,NULL,2,NA,NA,1,NA,1,NA,NA,144,NA,NA,72,NA,72,NA,NA,3,4
83814,Biocytin,372.5,C16H28N4O4S,"InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)N)NC(=O)N2,BAQMYDQNMFBZNA-MNXVOIDGSA-N,7,-2.4,6,NA,4,2,NA,4,1,NA,372,NA,248,124,NA,248,62,NA,5,17
83831,Biotin amide,243.33,C10H17N3O2S,"InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7-,9-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)N)NC(=O)N2,XFLVBMBRLSCJAI-ZKWXMUAHSA-N,7,-0.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
83852,Dihydroxycarbazepine,270.28,C15H14N2O3,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)",C1=CC=C2C(=C1)C(C(C3=CC=CC=C3N2C(=O)N)O)O,PRGQOPPDPVELEG-UHFFFAOYSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
83872,Biotin hydrazide,258.339,C10H18N4O2S,"InChI=1S/C10H18N4O2S/c11-14-8(15)4-2-1-3-7-9-6(5-17-7)12-10(16)13-9/h6-7,9H,1-5,11H2,(H,14,15)(H2,12,13,16)/t6-,7-,9-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NN)NC(=O)N2,KOZWHQPRAOJMBN-ZKWXMUAHSA-N,6,-0.7,1,NA,NA,NA,NA,4,NA,NA,75,NA,NA,NA,NA,302,NA,NA,2,5
83887,D-Aspartic acid,133.1,C4H7NO4,"InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1",C([C@H](C(=O)O)N)C(=O)O,CKLJMWTZIZZHCS-UWTATZPHSA-N,12,-2.8,58,12,3,8,NA,32,2,1,3476,719,180,479,NA,1918,120,60,7,116
83898,Cevimeline HCl,199.32,C10H17NOS,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1",C[C@@H]1O[C@]2(CN3CCC2CC3)CS1,WUTYZMFRCNBCHQ-PSASIEDQSA-N,10,1.5,11,2,NA,2,NA,2,NA,NA,767,139,NA,139,NA,139,NA,NA,4,17
83901,N-(2-Aminoethyl)biotinamide,286.4,C12H22N4O2S,"InChI=1S/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)/t8-,9-,11-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCN)NC(=O)N2,BNCJEZWKLUBUBB-QXEWZRGKSA-N,4,-0.9,1,NA,1,5,NA,2,2,NA,66,NA,66,332,NA,133,133,NA,5,11
83906,5-(Biotinamido)pentylamine,328.5,C15H28N4O2S,"InChI=1S/C15H28N4O2S/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14/h11-12,14H,1-10,16H2,(H,17,20)(H2,18,19,21)/t11-,12-,14-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCN)NC(=O)N2,CCSGGWGTGOLEHK-OBJOEFQTSA-N,4,0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
83922,O-(Biotinylcarbazoylmethyl)hydroxylamine,331.39,C12H21N5O4S,"InChI=1S/C12H21N5O4S/c13-21-5-10(19)17-16-9(18)4-2-1-3-8-11-7(6-22-8)14-12(20)15-11/h7-8,11H,1-6,13H2,(H,16,18)(H,17,19)(H2,14,15,20)/t7-,8-,11-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NNC(=O)CON)NC(=O)N2,KYHUBFIOWQTECH-LAEOZQHASA-N,4,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
83939,Acetaminophen sulfate,231.23,C8H9NO5S,"InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)",CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O,IGTYILLPRJOVFY-UHFFFAOYSA-N,8,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
83944,Acetaminophen glucuronide,327.29,C14H17NO8,"InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1",CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,IPROLSVTVHAQLE-BYNIDDHOSA-N,9,-0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
84029,Clarithromycin,748,C38H69NO13,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O,AGOYDEPGAOXOCK-KCBOHYOISA-N,16,3.2,3,1,NA,3,NA,2,NA,NA,127,42,NA,127,NA,85,NA,NA,4,9
84046,Pingyangmycin,1440.6,C57H89N19O21S2,"InChI=1S/C57H89N19O21S2/c1-22-35(73-48(76-46(22)61)27(14-33(60)80)68-15-26(59)47(62)86)52(90)75-37(43(28-16-65-21-69-28)95-56-45(41(84)39(82)31(17-77)94-56)96-55-42(85)44(97-57(63)92)40(83)32(18-78)93-55)53(91)70-24(3)38(81)23(2)49(87)74-36(25(4)79)51(89)67-13-8-34-71-30(20-98-34)54-72-29(19-99-54)50(88)66-12-7-11-64-10-6-5-9-58/h16,19-21,23-27,31-32,36-45,55-56,64,68,77-79,81-85H,5-15,17-18,58-59H2,1-4H3,(H2,60,80)(H2,62,86)(H2,63,92)(H,65,69)(H,66,88)(H,67,89)(H,70,91)(H,74,87)(H,75,90)(H2,61,73,76)",CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNCCCCN)O,QYOAUOAXCQAEMW-UHFFFAOYSA-N,6,-8.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
84068,Isobleomycin A2,1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1",CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-UHFFFAOYSA-O,11,-7.5,5,1,1,2,NA,17,1,NA,195,39,39,78,NA,664,39,NA,6,27
84265,N-Acetyl-2-deoxy-2-amino-galactose,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O,OVRNDRQMDRJTHS-CBQIKETKSA-N,10,-1.7,5,2,NA,1,NA,3,NA,NA,271,108,NA,54,NA,162,NA,NA,4,11
84310,"1,3-Benzodioxol-5-amine",137.14,C7H7NO2,"InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2",C1OC2=C(O1)C=C(C=C2)N,XGNXYCFREOZBOL-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
84352,N-Ethylbenzylamine,135.21,C9H13N,"InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3",CCNCC1=CC=CC=C1,HVAAHUDGWQAAOJ-UHFFFAOYSA-N,9,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
84460,Succinimidyl acetate,157.12,C6H7NO4,"InChI=1S/C6H7NO4/c1-4(8)11-7-5(9)2-3-6(7)10/h2-3H2,1H3",CC(=O)ON1C(=O)CCC1=O,SIFCHNIAAPMMKG-UHFFFAOYSA-N,5,-0.8,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,177,NA,89,NA,NA,2,3
84571,alpha-Lactose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-XLOQQCSPSA-N,11,-4.7,2,2,NA,1,NA,NA,NA,NA,147,138,NA,74,NA,NA,NA,NA,3,5
84597,"4-Amino-2,2,6,6-tetramethylpiperidin-1-ol",172.27,C9H20N2O,"InChI=1S/C9H20N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7,12H,5-6,10H2,1-4H3",CC1(CC(CC(N1O)(C)C)N)C,AYSOUYKQIUYGFR-UHFFFAOYSA-N,6,0.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,165,NA,82,NA,NA,2,3
84672,Ethyl Green cation,401.6,C27H35N3,"InChI=1S/C27H35N3/c1-8-30(6,7)26-19-13-23(14-20-26)27(21-9-15-24(16-10-21)28(2)3)22-11-17-25(18-12-22)29(4)5/h9-20H,8H2,1-7H3/q+2",CC[N+](C)(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C,ZRJYQNPSWSGCMS-UHFFFAOYSA-N,3,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
84681,Dihydrosinapic acid,226.23,C11H14O5,"InChI=1S/C11H14O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h5-6,14H,3-4H2,1-2H3,(H,12,13)",COC1=CC(=CC(=C1O)OC)CCC(=O)O,BPPVOXVSMSXBEI-UHFFFAOYSA-N,5,1.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
84704,"3-(N,N-Dimethyllaurylammonio)propanesulfonate",336.6,C17H38NO3S,"InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1",CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O,IZWSFJTYBVKZNK-UHFFFAOYSA-O,4,5.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,69,NA,NA,2,2
84718,"7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one",594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,NLAWPKPYBMEWIR-YZOWQMJMSA-N,3,-0.2,3,NA,NA,NA,NA,2,NA,NA,232,NA,NA,NA,NA,155,NA,NA,2,5
84764,Diallyl carbonate,142.15,C7H10O3,"InChI=1S/C7H10O3/c1-3-5-9-7(8)10-6-4-2/h3-4H,1-2,5-6H2",C=CCOC(=O)OCC=C,JKJWYKGYGWOAHT-UHFFFAOYSA-N,8,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
84815,D-Methionine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",CSCC[C@H](C(=O)O)N,FFEARJCKVFRZRR-SCSAIBSYSA-N,13,-1.9,376,192,29,133,1,321,26,11,14320,7312,1104,5065,38,12226,990,419,8,1089
84998,1-Cyclohexyl-3-(2-(4-morpholinyl)ethyl)carbodiimide,237.34,C13H23N3O,"InChI=1S/C13H23N3O/c1-2-4-13(5-3-1)15-12-14-6-7-16-8-10-17-11-9-16/h13H,1-11H2",C1CCC(CC1)N=C=NCCN2CCOCC2,XNPOFXIBHOVFFH-UHFFFAOYSA-N,6,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
85014,1-Heneicosanol,312.6,C21H44O,"InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3",CCCCCCCCCCCCCCCCCCCCCO,FIPPFBHCBUDBRR-UHFFFAOYSA-N,5,10,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
85090,"(2S,3R,4R,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid",194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5-/m0/s1",C(=O)[C@@H]([C@@H]([C@H]([C@@H](C(=O)O)O)O)O)O,IAJILQKETJEXLJ-KLVWXMOXSA-N,4,-2.6,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
85154,4-Heptyloxybenzoic acid,236.31,C14H20O3,"InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)",CCCCCCCOC1=CC=C(C=C1)C(=O)O,ZRVIYEJYXIDATJ-UHFFFAOYSA-N,8,4.4,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
85237,Piperidin-2-imine,98.15,C5H10N2,"InChI=1S/C5H10N2/c6-5-3-1-2-4-7-5/h1-4H2,(H2,6,7)",C1CCN=C(C1)N,DHGUMNJVFYRSIG-UHFFFAOYSA-N,8,-0.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
85255,Hepps,252.33,C9H20N2O4S,"InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)",C1CN(CCN1CCCS(=O)(=O)O)CCO,OWXMKDGYPWMGEB-UHFFFAOYSA-N,8,-3.6,6,1,NA,NA,NA,3,NA,NA,483,81,NA,NA,NA,242,NA,NA,3,10
85558,"1,1-Cyclopentanediacetic acid",186.2,C9H14O4,"InChI=1S/C9H14O4/c10-7(11)5-9(6-8(12)13)3-1-2-4-9/h1-6H2,(H,10,11)(H,12,13)",C1CCC(C1)(CC(=O)O)CC(=O)O,FWPVKDFOUXHOKQ-UHFFFAOYSA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
85588,2-Fluorophenyl isocyanate,137.11,C7H4FNO,InChI=1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H,C1=CC=C(C(=C1)N=C=O)F,VZNCSZQPNIEEMN-UHFFFAOYSA-N,6,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
85782,"3,4-Dihydroxymandelic acid",184.15,C8H8O5,"InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)",C1=CC(=C(C=C1C(C(=O)O)O)O)O,RGHMISIYKIHAJW-UHFFFAOYSA-N,9,-0.6,2,NA,NA,2,NA,1,1,NA,150,NA,NA,150,NA,75,75,NA,4,6
85881,Cholestan-3-one,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C,PESKGJQREUXSRR-UHFFFAOYSA-N,6,8.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
85991,Glucochloralose,309.5,C8H11Cl3O6,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2",C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O,OJYGBLRPYBAHRT-UHFFFAOYSA-N,8,1,1,NA,1,1,NA,1,1,NA,70,NA,70,70,NA,70,70,NA,5,5
86093,2-Hydroxy-3-phenoxypropyl methacrylate,236.26,C13H16O4,"InChI=1S/C13H16O4/c1-10(2)13(15)17-9-11(14)8-16-12-6-4-3-5-7-12/h3-7,11,14H,1,8-9H2,2H3",CC(=C)C(=O)OCC(COC1=CC=CC=C1)O,HFXVXHPSVLHXCC-UHFFFAOYSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
86101,Epidepride,418.27,C16H23IN2O3,"InChI=1S/C16H23IN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2)I)OC)OC,APNNSBJHVTUORL-LBPRGKRZSA-N,9,2.1,2,NA,2,8,1,2,3,1,146,NA,146,586,73,146,220,73,7,19
86102,Tebuconazole,307.82,C16H22ClN3O,"InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3",CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,PXMNMQRDXWABCY-UHFFFAOYSA-N,15,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,64,NA,64,NA,NA,2,2
86296,Mepanipyrim,223.27,C14H13N3,"InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)",CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2,CIFWZNRJIBNXRE-UHFFFAOYSA-N,12,3.3,1,NA,NA,NA,NA,2,NA,NA,82,NA,NA,NA,NA,165,NA,NA,2,3
86298,Dimethomorph,387.9,C21H22ClNO4,"InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3",COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,QNBTYORWCCMPQP-UHFFFAOYSA-N,15,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
86322,"1,2-Diethyl-3-hydroxypyridin-4-one",167.2,C9H13NO2,"InChI=1S/C9H13NO2/c1-3-7-9(12)8(11)5-6-10(7)4-2/h5-6,12H,3-4H2,1-2H3",CCC1=C(C(=O)C=CN1CC)O,XIYFEESCIBNMIC-UHFFFAOYSA-N,11,1.3,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
86354,Tebufenpyrad,333.9,C18H24ClN3O,"InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)",CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C,ZZYSLNWGKKDOML-UHFFFAOYSA-N,15,4.5,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,256,NA,85,85,NA,3,5
86356,Fenazaquin,306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3",CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32,DMYHGDXADUDKCQ-UHFFFAOYSA-N,15,5.7,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,166,NA,NA,83,NA,2,3
86367,Cyprodinil,225.29,C14H15N3,"InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)",CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3,HAORKNGNJCEJBX-UHFFFAOYSA-N,15,3.1,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,149,NA,NA,2,3
86374,Allixin,226.27,C12H18O4,"InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3",CCCCCC1=C(C(=O)C(=C(O1)C)OC)O,OHRPDNHRQKOLGN-UHFFFAOYSA-N,6,2.8,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,166,NA,NA,2,3
86472,alpha-Tocopherol acetate,472.7,C31H52O3,"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1",CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C,ZAKOWWREFLAJOT-CEFNRUSXSA-N,15,10.8,5,1,NA,NA,NA,4,1,NA,282,56,NA,NA,NA,225,56,NA,4,11
86497,"1(3h)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-",510.5,C28H31O7P,"InChI=1S/C28H31O7P/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(30)34-28)24-14-21(16(3)4)26(12-18(24)6)35-36(31,32)33/h7-16,29H,1-6H3,(H2,31,32,33)",CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)OP(=O)(O)O)C(C)C)C(C)C)O,JWBPMLSZYOGYFD-UHFFFAOYSA-N,5,5.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
86531,"3,3,3-Trifluoro-2-methoxy-2-phenylpropanoic acid",234.17,C10H9F3O3,"InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)",COC(C1=CC=CC=C1)(C(=O)O)C(F)(F)F,JJYKJUXBWFATTE-UHFFFAOYSA-N,6,2.3,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
86545,"Cholest-5-ene-3,4-diol",402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4O)O)C)C,CZDKQKOAHAICSF-UHFFFAOYSA-N,4,7.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
86555,1-Palmitoylglycerophosphocholine,496.6,C24H51NO7P,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O,ASWBNKHCZGQVJV-UHFFFAOYSA-O,4,5.6,8,NA,NA,2,NA,28,1,NA,462,NA,NA,115,NA,1617,58,NA,4,39
86747,"10,13-Dimethyl-17-(5-propan-2-ylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3",CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C,OSELKOCHBMDKEJ-UHFFFAOYSA-N,4,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
86821,Stigmast-5-en-3beta-ol,414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3",CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C,KZJWDPNRJALLNS-UHFFFAOYSA-N,6,9.3,24,7,1,6,NA,18,2,NA,1285,375,54,321,NA,964,107,NA,6,58
86895,Cuparene,202.33,C15H22,"InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1",CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C,SLKPBCXNFNIJSV-HNNXBMFYSA-N,7,5.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
87110,5-Chloroindole,151.59,C8H6ClN,"InChI=1S/C8H6ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H",C1=CC2=C(C=CN2)C=C1Cl,MYTGFBZJLDLWQG-UHFFFAOYSA-N,9,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
87137,4-Methyl-3-nitroanisole,167.16,C8H9NO3,"InChI=1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3",CC1=C(C=C(C=C1)OC)[N+](=O)[O-],JBORNNNGTJSTLC-UHFFFAOYSA-N,6,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87190,Sulfamoyldapsone,327.4,C12H13N3O4S2,"InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19)",C1=CC(=CC=C1N)S(=O)(=O)C2=C(C=C(C=C2)N)S(=O)(=O)N,JDZPLYBLBIKFHJ-UHFFFAOYSA-N,5,-0.9,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
87235,Phenyl beta-D-glucopyranosiduronic acid,270.23,C12H14O7,"InChI=1S/C12H14O7/c13-7-8(14)10(11(16)17)19-12(9(7)15)18-6-4-2-1-3-5-6/h1-5,7-10,12-15H,(H,16,17)/t7-,8-,9+,10-,12+/m0/s1",C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,WVHAUDNUGBNUDZ-GOVZDWNOSA-N,6,0,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
87293,4-(Diethylamino)salicylaldehyde,193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3",CCN(CC)C1=CC(=C(C=C1)C=O)O,XFVZSRRZZNLWBW-UHFFFAOYSA-N,9,2.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
87309,3-(Propylsulphinyl)-L-alanine,179.24,C6H13NO3S,"InChI=1S/C6H13NO3S/c1-2-3-11(10)4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11?/m0/s1",CCCS(=O)C[C@@H](C(=O)O)N,JZKMSAGUCSIIAH-ITZCMCNPSA-N,4,-3.4,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,166,NA,NA,2,3
87310,3-(Allylsulphinyl)-L-alanine,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1",C=CCS(=O)C[C@@H](C(=O)O)N,XUHLIQGRKRUKPH-ITZCMCNPSA-N,8,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
87479,"Disiloxane, methoxypentamethyl-",178.38,C6H18O2Si2,"InChI=1S/C6H18O2Si2/c1-7-10(5,6)8-9(2,3)4/h1-6H3",CO[Si](C)(C)O[Si](C)(C)C,DIBFCVPKSNXGHE-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
87488,(Aminomethyl)trimethylsilane,103.24,C4H13NSi,"InChI=1S/C4H13NSi/c1-6(2,3)4-5/h4-5H2,1-3H3",C[Si](C)(C)CN,YVWPNDBYAAEZBF-UHFFFAOYSA-N,7,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87498,3-Aminopropyltrimethylsilane,131.29,C6H17NSi,"InChI=1S/C6H17NSi/c1-8(2,3)6-4-5-7/h4-7H2,1-3H3",C[Si](C)(C)CCCN,PFRLCKFENIXNMM-UHFFFAOYSA-N,7,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87507,Diundecyl Phosphatidyl Choline,622.8,C32H65NO8P,"InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m0/s1",CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,IJFVSSZAOYLHEE-PMERELPUSA-O,4,9.2,1,NA,NA,1,NA,2,NA,NA,78,NA,NA,78,NA,155,NA,NA,3,4
87517,N-(4-Chlorophenyl)-3-(phosphonooxy)naphthalene-2-carboxamide,377.7,C17H13ClNO5P,"InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)",C1=CC=C2C=C(C(=CC2=C1)C(=O)NC3=CC=C(C=C3)Cl)OP(=O)(O)O,RQAQWBFHPMSXKR-UHFFFAOYSA-N,6,3,1,1,NA,NA,NA,1,NA,NA,80,80,NA,NA,NA,80,NA,NA,3,3
87642,Coenzyme A,767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-IBOSZNHHSA-N,12,-5.8,38,11,12,27,NA,104,10,NA,1767,512,558,1256,NA,4836,465,NA,6,202
87653,2-(2-Aminoethyl)thiazole,128.199,C5H8N2S,"InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2",C1=CSC(=N1)CCN,TWZOYAWHWDRMEZ-UHFFFAOYSA-N,10,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
87691,Loganin,390.4,C17H26O10,"InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1",C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,AMBQHHVBBHTQBF-UOUCRYGSSA-N,11,-1.4,9,3,NA,4,NA,7,NA,NA,632,211,NA,281,NA,491,NA,NA,4,23
87901,"2-Acetamido-2-deoxy-D-glucono-1,5-lactone",219.19,C8H13NO6,"InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=O)CO)O)O,NELQYZRSPDCGRQ-DBRKOABJSA-N,8,-2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87934,"2-Ethyl-8-methyl-2,8-diazaspiro(4,5)decane-1,3-dione",210.27,C11H18N2O2,"InChI=1S/C11H18N2O2/c1-3-13-9(14)8-11(10(13)15)4-6-12(2)7-5-11/h3-8H2,1-2H3",CCN1C(=O)CC2(C1=O)CCN(CC2)C,UIHKDOBBVHGTAQ-UHFFFAOYSA-N,9,-0.1,12,3,NA,NA,NA,1,NA,NA,921,230,NA,NA,NA,77,NA,NA,3,16
87949,Lawesson's reagent,404.5,C14H14O2P2S4,"InChI=1S/C14H14O2P2S4/c1-15-11-3-7-13(8-4-11)17(19)21-18(20,22-17)14-9-5-12(16-2)6-10-14/h3-10H,1-2H3",COC1=CC=C(C=C1)P2(=S)SP(=S)(S2)C3=CC=C(C=C3)OC,CFHGBZLNZZVTAY-UHFFFAOYSA-N,8,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
88000,Convicine,305.24,C10H15N3O8,"InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O,JJWYIMQKLTVAGZ-SYCVNHKBSA-N,4,-3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
88043,3-Amino-4-methylbenzamide,150.18,C8H10N2O,"InChI=1S/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)",CC1=C(C=C(C=C1)C(=O)N)N,VYBKAZXQKUFAHG-UHFFFAOYSA-N,7,-0.3,2,NA,NA,NA,NA,1,NA,NA,155,NA,NA,NA,NA,77,NA,NA,2,3
88180,S-Methyl-D-cysteine,135.19,C4H9NO2S,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",CSC[C@H](C(=O)O)N,IDIDJDIHTAOVLG-GSVOUGTGSA-N,6,-2.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
88184,Trp-tyr,367.4,C20H21N3O4,"InChI=1S/C20H21N3O4/c21-16(10-13-11-22-17-4-2-1-3-15(13)17)19(25)23-18(20(26)27)9-12-5-7-14(24)8-6-12/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)N,TYYLDKGBCJGJGW-WMZOPIPTSA-N,5,-1.1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
88293,"1-Thio-beta-D-glucose 2,3,4,6-tetraacetate",364.37,C14H20O9S,"InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)S)OC(=O)C)OC(=O)C)OC(=O)C,SFOZKJGZNOBSHF-RGDJUOJXSA-N,6,1,2,1,NA,2,NA,13,1,NA,112,56,NA,112,NA,728,56,NA,5,19
88299,5-Acetylamino-6-amino-3-methyluracil,198.18,C7H10N4O3,"InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14)",CC(=O)NC1=C(NC(=O)N(C1=O)C)N,POQOTWQIYYNXAT-UHFFFAOYSA-N,9,-1.9,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,NA,NA,2,2
88308,Dihydromethysticin,276.28,C15H16O5,"InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1",COC1=CC(=O)O[C@H](C1)CCC2=CC3=C(C=C2)OCO3,RSIWXFIBHXYNFM-NSHDSACASA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
88527,5-Thio-D-Glucose,196.22,C6H12O5S,"InChI=1S/C6H12O5S/c7-1-3(9)5(10)6(11)4(12)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)S)O,IJJLRUSZMLMXCN-SLPGGIOYSA-N,8,-2,2,NA,NA,NA,NA,1,NA,NA,148,NA,NA,NA,NA,74,NA,NA,2,3
88562,"1,4-Naphthalenedione, 2,3,6-trimethyl-",200.23,C13H12O2,"InChI=1S/C13H12O2/c1-7-4-5-10-11(6-7)13(15)9(3)8(2)12(10)14/h4-6H,1-3H3",CC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C)C,LWWOWQZGAGVVEU-UHFFFAOYSA-N,7,2.6,1,1,NA,7,NA,3,3,NA,86,86,NA,602,NA,258,258,NA,5,15
88656,Trp-Trp,390.4,C22H22N4O3,"InChI=1S/C22H22N4O3/c23-17(9-13-11-24-18-7-3-1-5-15(13)18)21(27)26-20(22(28)29)10-14-12-25-19-8-4-2-6-16(14)19/h1-8,11-12,17,20,24-25H,9-10,23H2,(H,26,27)(H,28,29)/t17-,20-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N,NQIHMZLGCZNZBN-PXNSSMCTSA-N,8,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
88675,"1,8-Bis(dimethylamino)naphthalene",214.31,C14H18N2,"InChI=1S/C14H18N2/c1-15(2)12-9-5-7-11-8-6-10-13(14(11)12)16(3)4/h5-10H,1-4H3",CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C,GJFNRSDCSTVPCJ-UHFFFAOYSA-N,9,3.4,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
88707,5-Bromonicotinic acid,202.01,C6H4BrNO2,"InChI=1S/C6H4BrNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3H,(H,9,10)",C1=C(C=NC=C1Br)C(=O)O,FQIUCPGDKPXSLL-UHFFFAOYSA-N,10,1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
88715,"1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene",250.34,C12H22N6,"InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)",CC(C)(C1=NCCN1)N=NC(C)(C)C2=NCCN2,LWMFAFLIWMPZSX-UHFFFAOYSA-N,6,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
88735,Isomalt,344.31,C12H24O11,"InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O,SERLAGPUMNYUCK-DCUALPFSSA-N,13,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
88855,2-(Methacryloyloxy)ethyl acetoacetate,214.21,C10H14O5,"InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3",CC(=C)C(=O)OCCOC(=O)CC(=O)C,IBDVWXAVKPRHCU-UHFFFAOYSA-N,10,0.8,NA,NA,1,1,NA,2,NA,NA,NA,NA,73,73,NA,146,NA,NA,3,4
88881,"5,7-Dimethoxyflavone",282.29,C17H14O4,"InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3",COC1=CC2=C(C(=C1)OC)C(=O)C=C(O2)C3=CC=CC=C3,JRFZSUMZAUHNSL-UHFFFAOYSA-N,10,2.2,3,NA,NA,NA,NA,NA,NA,NA,225,NA,NA,NA,NA,NA,NA,NA,1,3
89034,L-Methionine sulfoximine,180.23,C5H12N2O3S,"InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1",CS(=N)(=O)CC[C@@H](C(=O)O)N,SXTAYKAGBXMACB-DPVSGNNYSA-N,10,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
89105,Tretazicar,252.18,C9H8N4O5,"InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)",C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-],WOCXQMCIOTUMJV-UHFFFAOYSA-N,13,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
89216,N-Acetyltyrosine,223.22,C11H13NO4,"InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)",CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O,CAHKINHBCWCHCF-UHFFFAOYSA-N,7,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
89235,gamma-Aminobutyryl-L-histidine,240.26,C10H16N4O3,"InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)",C1=C(NC=N1)CC(C(=O)O)NC(=O)CCCN,CCLQKVKJOGVQLU-UHFFFAOYSA-N,4,-3.6,7,3,8,10,NA,12,2,NA,472,202,540,675,NA,810,135,NA,6,42
89377,"9,10-Dihydroxystearic acid",316.5,C18H36O4,"InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)",CCCCCCCCC(C(CCCCCCCC(=O)O)O)O,VACHUYIREGFMSP-UHFFFAOYSA-N,8,5.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
89386,"(13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl) acetate",369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3",CCC12CCC3C(C1CCC2(C#C)OC(=O)C)CCC4=CC(=NO)CCC34,KIQQMECNKUGGKA-UHFFFAOYSA-N,11,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
89440,Tonalid,258.399,C18H26O,"InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3",CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C,DNRJTBAOUJJKDY-UHFFFAOYSA-N,14,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
89468,(c)(3/4)-Oryzanol;gamma Oryzanol,602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3",CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-UHFFFAOYSA-N,8,12.1,4,1,NA,2,NA,10,1,NA,271,68,NA,135,NA,677,68,NA,5,18
89566,1-Palmitoylglycerol 3-phosphate,410.5,C19H39O7P,"InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O,YNDYKPRNFWPPFU-UHFFFAOYSA-N,7,5,14,5,14,2,NA,142,1,NA,779,278,779,111,NA,7904,56,NA,6,178
89594,Nicotine,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",CN1CCC[C@H]1C2=CN=CC=C2,SNICXCGAKADSCV-JTQLQIEISA-N,17,1.2,581,116,18,400,5,301,78,13,20646,4122,640,14214,178,10696,2772,462,8,1512
89640,Loganic acid,376.36,C16H24O10,"InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1",C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,JNNGEAWILNVFFD-CDJYTOATSA-N,7,-1.7,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
89841,"(S)-2-Tridecyl-2,5-dihydro-4-methyl-5-oxo-3-furoic acid",324.5,C19H32O4,"InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16H,3-14H2,1-2H3,(H,20,21)",CCCCCCCCCCCCCC1C(=C(C(=O)O1)C)C(=O)O,SLQVVNFTCYVCPB-UHFFFAOYSA-N,6,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
89949,Abn-cbd,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1",CCCCCC1=C(C(=CC(=C1)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C,YWEZXUNAYVCODW-RBUKOAKNSA-N,8,6.5,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,77,NA,154,77,NA,3,4
90078,"3,5-Dichloro-2-hydroxybenzenesulfonyl chloride",261.5,C6H3Cl3O3S,"InChI=1S/C6H3Cl3O3S/c7-3-1-4(8)6(10)5(2-3)13(9,11)12/h1-2,10H",C1=C(C=C(C(=C1S(=O)(=O)Cl)O)Cl)Cl,KXFQRJNVGBIDHA-UHFFFAOYSA-N,6,3.4,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
90247,"7H-Benzimidazo(2,1-a)benz(de)isoquinolin-7-one",270.3,C18H10N2O,InChI=1S/C18H10N2O/c21-18-13-8-4-6-11-5-3-7-12(16(11)13)17-19-14-9-1-2-10-15(14)20(17)18/h1-10H,C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C4C3=CC=C5,NZBSAAMEZYOGBA-UHFFFAOYSA-N,6,4,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
90551,Monomethacryloylethyl phosphate,210.12,C6H11O6P,"InChI=1S/C6H11O6P/c1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-4H2,2H3,(H2,8,9,10)",CC(=C)C(=O)OCCOP(=O)(O)O,SEILKFZTLVMHRR-UHFFFAOYSA-N,9,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
90579,"2,3-Dihydroxybenzaldehyde",138.12,C7H6O3,"InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H",C1=CC(=C(C(=C1)O)O)C=O,IXWOUPGDGMCKGT-UHFFFAOYSA-N,9,1.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
90638,N-Methyl-L-histidine,169.18,C7H11N3O2,"InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",CN[C@@H](CC1=CN=CN1)C(=O)O,CYZKJBZEIFWZSR-LURJTMIESA-N,5,-2.7,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
90785,Bulnesol,222.37,C15H26O,"InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3",CC1CCC2=C(CCC(CC12)C(C)(C)O)C,LGOFSGDSFQNIAT-UHFFFAOYSA-N,7,2.9,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
91104,"1,6-Cyclodecadiene, 1-methyl-5-methylene-8-(1-methylethyl)-",204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3",CC1=CCCC(=C)C=CC(CC1)C(C)C,GAIBLDCXCZKKJE-UHFFFAOYSA-N,5,4.7,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,69,NA,69,NA,NA,3,4
91144,Farrerol,300.3,C17H16O5,"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3",CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)C)O,DYHOLQACRGJEHX-UHFFFAOYSA-N,7,3.1,2,NA,NA,3,NA,NA,NA,NA,155,NA,NA,233,NA,NA,NA,NA,2,5
91272,Deoxyspergualin,387.5,C17H37N7O3,"InChI=1S/C17H37N7O3/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23)/t16-/m0/s1",C(CCCN=C(N)N)CCC(=O)N[C@H](C(=O)NCCCCNCCCN)O,IDINUJSAMVOPCM-INIZCTEOSA-N,11,-2,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
91273,Tandospirone,383.5,C21H29N5O2,"InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-",C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5,CEIJFEGBUDEYSX-FZDBZEDMSA-N,12,1.9,3,4,NA,5,2,1,4,NA,203,270,NA,338,135,68,270,NA,6,19
91439,Smilagenin,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,GMBQZIIUCVWOCD-UQHLGXRBSA-N,9,6.5,3,2,NA,5,NA,5,NA,NA,243,162,NA,404,NA,404,NA,NA,4,15
91451,17alpha-Hydroxypregnenolone,332.5,C21H32O3,"InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O,JERGUCIJOXJXHF-TVWVXWENSA-N,11,3.1,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,NA,NA,NA,NA,NA,1,2
91453,Hecogenin,430.6,C27H42O4,"InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,QOLRLLFJMZLYQJ-LOBDNJQFSA-N,11,4.8,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
91456,beta-Thujone,152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1",C[C@H]1[C@H]2C[C@]2(CC1=O)C(C)C,USMNOWBWPHYOEA-XKSSXDPKSA-N,11,2.3,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,NA,NA,NA,NA,NA,1,2
91457,beta-Eudesmol,222.37,C15H26O,"InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1",C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O,BOPIMTNSYWYZOC-VNHYZAJKSA-N,11,3.7,1,2,NA,1,NA,NA,NA,NA,71,141,NA,71,NA,NA,NA,NA,3,4
91458,Aucubin,346.33,C15H22O9,"InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1",C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,RJWJHRPNHPHBRN-FKVJWERZSA-N,9,-3,1,NA,1,1,NA,7,1,NA,69,NA,69,69,NA,484,69,NA,5,11
91466,Matrine,248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1",C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1,ZSBXGIUJOOQZMP-JLNYLFASSA-N,11,1.6,7,1,NA,2,NA,5,NA,NA,414,59,NA,118,NA,296,NA,NA,4,15
91469,Equol,242.27,C15H14O3,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1",C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,ADFCQWZHKCXPAJ-GFCCVEGCSA-N,11,3,8,3,NA,1,NA,6,NA,NA,472,177,NA,59,NA,354,NA,NA,4,18
91471,Lupanine,248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O,JYIJIIVLEOETIQ-XDQVBPFNSA-N,7,1.6,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
91472,Friedelin,426.7,C30H50O,"InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1",C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C,OFMXGFHWLZPCFL-SVRPQWSVSA-N,9,9.8,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
91474,7-Ketocholesterol,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C,YIKKMWSQVKJCOP-ABXCMAEBSA-N,11,7.5,29,4,1,5,NA,48,NA,NA,1713,236,59,295,NA,2836,NA,NA,5,87
91475,"2-Hydroxy-1-[(5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone",334.5,C21H34O3,"InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14?,15+,16+,17+,18-,20+,21+/m1/s1",C[C@]12CCC(C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,CYKYBWRSLLXBOW-SIDISFDHSA-N,6,4.2,6,NA,NA,NA,NA,2,NA,NA,432,NA,NA,NA,NA,144,NA,NA,2,8
91477,Cholest-4-en-3-one,384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,NYOXRYYXRWJDKP-GYKMGIIDSA-N,12,8.4,4,NA,NA,1,NA,4,NA,NA,281,NA,NA,70,NA,281,NA,NA,3,9
91482,DL-o-Tyrosine,181.19,C9H11NO3,"InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)",C1=CC=C(C(=C1)CC(C(=O)O)N)O,WRFPVMFCRNYQNR-UHFFFAOYSA-N,8,-1.8,3,NA,NA,3,NA,4,NA,NA,213,NA,NA,213,NA,284,NA,NA,3,10
91486,Sphinganine,301.5,C18H39NO2,"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1",CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O,OTKJDMGTUTTYMP-ZWKOTPCHSA-N,12,5.8,9,1,1,1,NA,14,NA,NA,528,75,59,59,NA,821,NA,NA,5,26
91493,6-Phosphogluconic acid,276.14,C6H13O10P,"InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)OP(=O)(O)O,BIRSGZKFKXLSJQ-SQOUGZDYSA-N,11,-4.5,4,NA,NA,1,NA,NA,1,NA,235,NA,NA,59,NA,NA,59,NA,3,6
91497,Galaxolide,258.399,C18H26O,"InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3",CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,ONKNPOPIGWHAQC-UHFFFAOYSA-N,13,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
91498,"3beta,5alpha,6beta-Trihydroxycholestane",420.7,C27H48O3,"InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C,YMMFNKXZULYSOQ-RUXQDQFYSA-N,11,7,NA,NA,NA,NA,NA,10,NA,NA,NA,NA,NA,NA,NA,707,NA,NA,1,10
91506,3-Hydroxy-3-methylglutaryl-CoA,911.7,C27H44N7O20P3S,"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27?/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,CABVTRNMFUVUDM-SJBCKIPMSA-N,6,-6.6,138,52,5,30,NA,77,2,NA,6006,2263,218,1306,NA,3351,87,NA,6,304
91509,4-Nitrophenyl beta-D-xyloside,271.22,C11H13NO7,"InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O,MLJYKRYCCUGBBV-YTWAJWBKSA-N,6,-0.3,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
91510,Maackiain,284.26,C16H12O5,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1",C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,HUKSJTUUSUGIDC-ZBEGNZNMSA-N,10,2.5,2,NA,NA,2,NA,1,NA,NA,151,NA,NA,151,NA,76,NA,NA,3,5
91512,Cholesterylamine,385.7,C27H47N,"InChI=1S/C27H47N/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17,28H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N)C)C,YGPZWPHDULZYFR-DPAQBDIFSA-N,6,8.3,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
91518,Anguidin,366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1",CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-ZLJUKNTDSA-N,11,0.2,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
91520,Catalpol,362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1",C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,LHDWRKICQLTVDL-PZYDOOQISA-N,10,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
91528,"3,4-Dihydroxyphenylglycol",170.16,C8H10O4,"InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2",C1=CC(=C(C=C1C(CO)O)O)O,MTVWFVDWRVYDOR-UHFFFAOYSA-N,9,-1,4,3,NA,7,NA,7,3,NA,268,201,NA,469,NA,469,201,NA,5,24
91532,Phosphomethylphosphonic acid adenylate ester,505.21,C11H18N5O12P3,"InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N,UFZTZBNSLXELAL-IOSLPCCCSA-N,7,-5.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,1,2
91537,"2,2'-Azobis(2,4-dimethylvaleronitrile)",248.37,C14H24N4,"InChI=1S/C14H24N4/c1-11(2)7-13(5,9-15)17-18-14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3",CC(C)CC(C)(C#N)N=NC(C)(CC(C)C)C#N,WYGWHHGCAGTUCH-UHFFFAOYSA-N,7,4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,1,2
91552,L-Homocysteine,135.19,C4H9NO2S,"InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1",C(CS)[C@@H](C(=O)O)N,FFFHZYDWPBMWHY-VKHMYHEASA-N,10,-3.4,815,648,7,282,2,472,32,3,30571,24307,263,10578,75,17705,1200,113,8,2261
91556,"20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid",394.5,C25H30O4,"InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)",CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O,RAFGELQLHMBRHD-UHFFFAOYSA-N,8,7.5,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,219,NA,NA,2,4
91557,Diphosphomethylphosphonic acid adenosyl ester,505.21,C11H18N5O12P3,"InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N,CAWZRIXWFRFUQB-IOSLPCCCSA-N,9,-5.9,2,NA,NA,2,NA,5,NA,NA,121,NA,NA,121,NA,304,NA,NA,3,9
91585,"3-(1,3-Dihydro-1-oxo-2h-isoindol-2-yl)-2,6-piperidinedione",244.25,C13H12N2O3,"InChI=1S/C13H12N2O3/c16-11-6-5-10(12(17)14-11)15-7-8-3-1-2-4-9(8)13(15)18/h1-4,10H,5-7H2,(H,14,16,17)",C1CC(=O)NC(=O)C1N2CC3=CC=CC=C3C2=O,WENKGSGGXGQHSH-UHFFFAOYSA-N,9,0.2,1,NA,NA,1,NA,1,NA,NA,82,NA,NA,82,NA,82,NA,NA,3,3
91588,Salsolinol,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1",C[C@H]1C2=CC(=C(C=C2CCN1)O)O,IBRKLUSXDYATLG-LURJTMIESA-N,8,1,2,1,2,94,2,32,40,NA,131,66,131,6167,131,2099,2624,NA,7,173
91604,Lyral,210.31,C13H22O2,"InChI=1S/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3",CC(C)(CCCC1=CCC(CC1)C=O)O,ORMHZBNNECIKOH-UHFFFAOYSA-N,10,1.7,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
91611,"1,7-Dimethyluric acid",196.16,C7H8N4O3,"InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)",CN1C2=C(NC1=O)NC(=O)N(C2=O)C,NOFNCLGCUJJPKU-UHFFFAOYSA-N,9,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
91615,[1-[(4-Carbamoylpyridin-1-ium-1-yl)methoxymethyl]pyridin-2-ylidene]methyl-oxoazanium,288.3,C14H16N4O3,"InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2",C1=CC=[N+](C(=C1)C=NO)COC[N+]2=CC=C(C=C2)C(=O)N,FJZDLOMCEPUCII-UHFFFAOYSA-P,2,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
91621,"1,5-I-Aedans",434.25,C14H15IN2O4S,"InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)",C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI,ZMERMCRYYFRELX-UHFFFAOYSA-N,7,1.9,3,NA,NA,NA,NA,NA,NA,NA,242,NA,NA,NA,NA,NA,NA,NA,1,3
91623,"3,4-Dihydroxybenzylamine",139.15,C7H9NO2,"InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2",C1=CC(=C(C=C1CN)O)O,YFMPSMITLLBENU-UHFFFAOYSA-N,7,-0.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,158,NA,79,NA,NA,2,3
91636,8-(4-Chlorophenylthio)-cAMP,471.8,C16H15ClN5O6PS,"InChI=1S/C16H15ClN5O6PS/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20)/t9-,11-,12-,15-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O,AAZMHPMNAVEBRE-SDBHATRESA-N,10,0.5,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,67,NA,74,NA,NA,3,3
91649,Hydroxyflutamide,292.21,C11H11F3N2O4,"InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)",CC(C)(C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F)O,YPQLFJODEKMJEF-UHFFFAOYSA-N,13,2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
91650,Pyrimethanil,199.25,C12H13N3,"InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)",CC1=CC(=NC(=N1)NC2=CC=CC=C2)C,ZLIBICFPKPWGIZ-UHFFFAOYSA-N,15,2.9,1,NA,NA,NA,NA,2,NA,NA,72,NA,NA,NA,NA,144,NA,NA,2,3
91668,Nomegestrol acetate,370.5,C23H30O4,"InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1",CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@H]4C1=CC(=O)CC4,IIVBFTNIGYRNQY-YQLZSBIMSA-N,12,2.6,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
91693,Penconazole,284.18,C13H15Cl2N3,"InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3",CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl,WKBPZYKAUNRMKP-UHFFFAOYSA-N,14,4.4,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,71,NA,141,71,NA,3,4
91699,Triflumizole,345.75,C15H15ClF3N3O,"InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3",CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2,HSMVPDGQOIQYSR-UHFFFAOYSA-N,16,4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,1,2
91731,Fluazinam,465.09,C13H4Cl2F6N4O4,"InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)",C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,UZCGKGPEKUCDTF-UHFFFAOYSA-N,14,6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
91754,Pyridaben,364.9,C19H25ClN2OS,"InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3",CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl,DWFZBUWUXWZWKD-UHFFFAOYSA-N,15,5.2,NA,NA,1,6,NA,2,2,NA,NA,NA,74,446,NA,149,149,NA,4,11
91767,"1-Methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine",187.28,C13H17N,"InChI=1S/C13H17N/c1-11-5-3-4-6-13(11)12-7-9-14(2)10-8-12/h3-7H,8-10H2,1-2H3",CC1=CC=CC=C1C2=CCN(CC2)C,BORHNVHYIYTKKC-UHFFFAOYSA-N,8,3.1,NA,NA,NA,5,NA,5,5,NA,NA,NA,NA,400,NA,400,400,NA,3,15
91769,Zolantidine,381.5,C22H27N3OS,"InChI=1S/C22H27N3OS/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)",C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC3=NC4=CC=CC=C4S3,KUBONGDXTUOOLM-UHFFFAOYSA-N,10,5.4,3,1,NA,NA,NA,1,NA,NA,223,74,NA,NA,NA,74,NA,NA,3,5
91773,Tebufenozide,352.5,C22H28N2O2,"InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)",CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,QYPNKSZPJQQLRK-UHFFFAOYSA-N,16,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
92094,delta-Tocopherol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1",CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O,GZIFEOYASATJEH-VHFRWLAGSA-N,13,10,5,2,NA,NA,NA,6,NA,NA,332,133,NA,NA,NA,398,NA,NA,3,13
92095,Sarsasapogenin,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,GMBQZIIUCVWOCD-WWASVFFGSA-N,11,6.5,8,3,NA,4,NA,3,NA,NA,585,219,NA,293,NA,219,NA,NA,4,18
92097,Taraxerol,426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1",C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C,GGGUGZHBAOMSFJ-GADYQYKKSA-N,8,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
92100,3-Fluorotyrosine,199.18,C9H10FNO3,"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)",C1=CC(=C(C=C1CC(C(=O)O)N)F)O,VIIAUOZUUGXERI-UHFFFAOYSA-N,9,-2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
92105,1-Methyl-L-histidine,169.18,C7H11N3O2,"InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1",CN1C=C(N=C1)C[C@@H](C(=O)O)N,BRMWTNUJHUMWMS-LURJTMIESA-N,9,-3.3,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
92108,Camphane,138.25,C10H18,"InChI=1S/C10H18/c1-9(2)8-4-6-10(9,3)7-5-8/h8H,4-7H2,1-3H3",CC1(C2CCC1(CC2)C)C,BEWYHVAWEKZDPP-UHFFFAOYSA-N,8,4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
92110,Cycloartenol,426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-YBXTVTTCSA-N,10,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
92112,Eburnamonine,294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m0/s1",CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,WYJAPUKIYAZSEM-RBUKOAKNSA-N,8,3,1,1,NA,NA,NA,1,NA,NA,85,85,NA,NA,NA,85,NA,NA,3,3
92117,DL-Homocysteic acid,183.19,C4H9NO5S,"InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)",C(CS(=O)(=O)O)C(C(=O)O)N,VBOQYPQEPHKASR-UHFFFAOYSA-N,5,-3.6,18,6,9,5,NA,17,NA,NA,1166,389,583,324,NA,1102,NA,NA,5,55
92123,Picein,298.29,C14H18O7,"InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,GOZCEKPKECLKNO-RKQHYHRCSA-N,6,-0.7,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
92128,5alpha-Cholestan-3-one,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C,PESKGJQREUXSRR-UXIWKSIVSA-N,8,8.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
92133,Succinyl-coenzyme A,867.6,C25H40N7O19P3S,"InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O,VNOYUJKHFWYWIR-ITIYDSSPSA-N,8,-6.2,2,3,1,2,NA,11,NA,NA,122,185,62,123,NA,678,NA,NA,5,19
92135,(R)-3-Hydroxybutyric acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1",C[C@H](CC(=O)O)O,WHBMMWSBFZVSSR-GSVOUGTGSA-N,12,-0.5,14,2,1,15,NA,14,NA,NA,934,133,67,1001,NA,934,NA,NA,5,46
92136,L-2-Aminoadipic acid,161.16,C6H11NO4,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CC(=O)O,OYIFNHCXNCRBQI-BYPYZUCNSA-N,11,-3.1,2,NA,NA,1,NA,6,2,NA,142,NA,NA,71,NA,425,142,NA,4,11
92138,Elemol,222.37,C15H26O,"InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1",CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O,GFJIQNADMLPFOW-VNHYZAJKSA-N,8,4.4,2,NA,NA,NA,NA,1,NA,NA,156,NA,NA,NA,NA,78,NA,NA,2,3
92139,alpha-Curcumene,202.33,C15H22,"InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3",CC1=CC=C(C=C1)C(C)CCC=C(C)C,VMYXUZSZMNBRCN-UHFFFAOYSA-N,9,5.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
92153,Acetoacetyl-CoA,851.6,C25H40N7O18P3S,"InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1",CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,OJFDKHTZOUZBOS-CITAKDKDSA-N,9,-5.8,4,NA,NA,1,NA,1,NA,NA,266,NA,NA,66,NA,66,NA,NA,3,6
92154,2-Methyl-2-phenylsuccinimide,189.21,C11H11NO2,"InChI=1S/C11H11NO2/c1-11(7-9(13)12-10(11)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,13,14)",CC1(CC(=O)NC1=O)C2=CC=CC=C2,UDESUGJZUFALAM-UHFFFAOYSA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
92156,beta-Amyrin acetate,468.8,C32H52O2,"InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1",CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C,UMRPOGLIBDXFNK-ZYGITSNFSA-N,6,9.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
92157,Lupeol acetate,468.8,C32H52O2,"InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C,ODSSDTBFHAYYMD-YOJQYFTNSA-N,8,10.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
92158,Lupenone,424.7,C30H48O,"InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C,GRBHNQFQFHLCHO-BHMAJAPKSA-N,7,9.6,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
92180,N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine,203.24,C10H13N5,"InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)",CC(=CCNC1=NC=NC2=C1NC=N2)C,HYVABZIGRDEKCD-UHFFFAOYSA-N,11,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
92185,S-Ethyl-L-cysteine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CCSC[C@@H](C(=O)O)N,ULXKXLZEOGLCRJ-BYPYZUCNSA-N,7,-2.3,4,1,1,2,NA,3,NA,NA,314,78,78,157,NA,235,NA,NA,5,11
92199,Phosphomethylphosphonic acid adenosyl ester,425.23,C11H17N5O9P2,"InChI=1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(CP(=O)(O)O)O)O)O)N,OLCWZBFDIYXLAA-IOSLPCCCSA-N,8,-4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
92200,Milneb,350.6,C12H22N4S4,"InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3",CC1NC(SC(=S)N1CCN2C(NC(SC2=S)C)C)C,JZFICWYCTCCINF-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
92207,Amorphigenin,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1",COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC,ZJMLELXRQUXRIU-HBGVWJBISA-N,8,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
92214,"1-Methyl-1,2,3,4-tetrahydroisoquinoline",147.22,C10H13N,"InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3",CC1C2=CC=CC=C2CCN1,QPILYVQSKNWRDD-UHFFFAOYSA-N,8,1.7,2,NA,NA,24,NA,8,23,NA,148,NA,NA,1772,NA,591,1698,NA,4,57
92222,D-Dopa,197.19,C9H11NO4,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)N)O)O,WTDRDQBEARUVNC-ZCFIWIBFSA-N,9,-2.7,27,50,13,506,20,79,346,7,1382,2559,665,25900,1024,4044,17710,358,8,1048
92229,4-Methylumbelliferyl beta-D-xylopyranoside,308.28,C15H16O7,"InChI=1S/C15H16O7/c1-7-4-12(17)22-11-5-8(2-3-9(7)11)21-15-14(19)13(18)10(16)6-20-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15+/m1/s1",CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O,JWIYLOHVJDJZOQ-KAOXEZKKSA-N,7,-0.7,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
92231,Spathulenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1",C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O,FRMCCTDTYSRUBE-BGPZULBFSA-N,6,3.1,2,NA,NA,1,NA,3,NA,NA,138,NA,NA,69,NA,207,NA,NA,3,6
92249,7-Amino-4-methylcoumarin,175.18,C10H9NO2,"InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3",CC1=CC(=O)OC2=C1C=CC(=C2)N,GLNDAGDHSLMOKX-UHFFFAOYSA-N,12,1.6,3,NA,NA,2,NA,6,NA,NA,213,NA,NA,142,NA,425,NA,NA,3,11
92258,Phenylacetylglutamine,264.28,C13H16N2O4,"InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1",C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O,JFLIEFSWGNOPJJ-JTQLQIEISA-N,10,0,1,1,NA,2,NA,NA,NA,NA,68,68,NA,137,NA,NA,NA,NA,3,4
92266,2-Nitro-5-thiocyanatobenzoic acid,224.2,C8H4N2O4S,"InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)",C1=CC(=C(C=C1SC#N)C(=O)O)[N+](=O)[O-],NQUNIMFHIWQQGJ-UHFFFAOYSA-N,7,2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
92268,"2,8-Dihydroxyadenine",167.13,C5H5N5O2,"InChI=1S/C5H5N5O2/c6-2-1-3(9-4(11)7-1)10-5(12)8-2/h(H5,6,7,8,9,10,11,12)",C12=C(NC(=O)N=C1NC(=O)N2)N,XFBOJHLYDJZYSP-UHFFFAOYSA-N,7,-1.9,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,1,1
92269,3-Aminophenylboronic acid,136.95,C6H8BNO2,"InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2",B(C1=CC(=CC=C1)N)(O)O,JMZFEHDNIAQMNB-UHFFFAOYSA-N,8,NULL,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
92283,Glucuronolactone,176.12,C6H8O6,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1",C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O,UYUXSRADSPPKRZ-SKNVOMKLSA-N,11,-1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
92329,5-((2-Aminoethyl)amino)naphthalene-1-sulfonic acid,266.32,C12H14N2O3S,"InChI=1S/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)",C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCN,SJQRQOKXQKVJGJ-UHFFFAOYSA-N,6,-1.3,3,1,NA,NA,NA,2,NA,NA,231,77,NA,NA,NA,154,NA,NA,3,6
92333,Methyl D-mannopyranoside,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7?/m1/s1",COC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HOVAGTYPODGVJG-BWSJPXOBSA-N,5,-2.2,1,NA,1,1,NA,NA,NA,NA,75,NA,75,75,NA,NA,NA,NA,3,3
92337,Tarenflurbil,244.26,C15H13FO2,"InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1",C[C@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,SYTBZMRGLBWNTM-SNVBAGLBSA-N,12,4.2,54,5,NA,NA,NA,5,NA,NA,3748,347,NA,NA,NA,347,NA,NA,3,64
92375,Tert-butyl-[(1-oxidanidylpyridin-4-ylidene)methyl]-oxidanylidene-azanium,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3",CC(C)(C)[N+](=O)C=C1C=CN(C=C1)[O-],RNRMWTCECDHNQU-UHFFFAOYSA-N,5,0.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
92409,"N-(4,4-Diphenyl-3-butenyl)nipecotic acid",335.4,C22H25NO2,"InChI=1S/C22H25NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)",C1CC(CN(C1)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O,TXQKSMSLZVKQBI-UHFFFAOYSA-N,8,2.5,NA,NA,NA,NA,NA,1,2,NA,NA,NA,NA,NA,NA,84,167,NA,2,3
92411,"1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine",361.8,C17H20ClN5O2,"InChI=1S/C17H20ClN5O2/c1-3-7-22-15-13(16(24)23(8-4-2)17(22)25)20-14(21-15)11-6-5-10(18)9-12(11)19/h5-6,9H,3-4,7-8,19H2,1-2H3,(H,20,21)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=C(C=C(C=C3)Cl)N,SENJBFBVCXOUFE-UHFFFAOYSA-N,11,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
92577,8-Hydroxy-7-(6-sulfo-naphthalen-2-ylazo)-quinoline-5-sulfonic acid,459.5,C19H13N3O7S2,"InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)",C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O,XGMFVZOKHBRUTL-UHFFFAOYSA-N,9,2.4,1,1,NA,1,NA,NA,NA,NA,76,76,NA,76,NA,NA,NA,NA,3,3
92716,Laudanosoline,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3",CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)O)O)O)O,VHRSWCTVFBWHKE-UHFFFAOYSA-N,7,2.4,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,2,2
92722,Argatroban,508.6,C23H36N6O5S,"InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1",C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)C,KXNPVXPOPUZYGB-IOVMHBDKSA-N,15,1.3,1,1,NA,NA,NA,2,1,NA,55,55,NA,NA,NA,110,55,NA,4,5
92727,Lopinavir,628.8,C37H48N4O5,"InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1",CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O,KJHKTHWMRKYKJE-SUGCFTRWSA-N,15,5.9,2,4,NA,NA,NA,NA,NA,NA,106,212,NA,NA,NA,NA,NA,NA,2,6
92729,gamma-Tocopherol,416.7,C28H48O2,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O,QUEDXNHFTDJVIY-DQCZWYHMSA-N,12,10.3,21,10,1,2,NA,19,NA,1,1195,569,57,114,NA,1081,NA,57,6,54
92743,"2-Amino-1-(4-nitrophenyl)propane-1,3-diol",212.2,C9H12N2O4,"InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2",C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-],OCYJXSUPZMNXEN-UHFFFAOYSA-N,6,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
92746,Zymosterol,384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,CGSJXLIKVBJVRY-XTGBIJOFSA-N,11,7.5,2,NA,1,NA,NA,NA,NA,NA,153,NA,77,NA,NA,NA,NA,NA,2,3
92753,Propionyl-CoA,823.6,C24H40N7O17P3S,"InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1",CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,QAQREVBBADEHPA-IEXPHMLFSA-N,8,-5.1,2,2,1,1,NA,13,NA,NA,109,109,54,54,NA,707,NA,NA,5,19
92759,Genisteine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4,SLRCCWJSBJZJBV-BYNSBNAKSA-N,8,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,2,2
92764,Triptycene,254.3,C20H14,"InChI=1S/C20H14/c1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)20(14)18-12-6-4-10-16(18)19/h1-12,19-20H",C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=CC=CC=C35,NGDCLPXRKSWRPY-UHFFFAOYSA-N,8,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
92766,Corynanthine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1",COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O,BLGXFZZNTVWLAY-DKJBZYCGSA-N,11,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
92775,Butin,272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1",C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O,MJBPUQUGJNAPAZ-AWEZNQCLSA-N,10,1.8,1,NA,NA,1,NA,2,NA,NA,78,NA,NA,78,NA,155,NA,NA,3,4
92776,Zingiberene,204.35,C15H24,"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1",CC1=CC[C@@H](C=C1)[C@@H](C)CCC=C(C)C,KKOXKGNSUHTUBV-LSDHHAIUSA-N,9,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
92786,Allopregnanolone,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-SYBPFIFISA-N,13,4.9,62,9,NA,14,NA,71,1,NA,3356,487,NA,758,NA,3844,54,NA,5,157
92787,3beta-Hydroxy-5alpha-pregnan-20-one,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,AURFZBICLPNKBZ-FZCSVUEKSA-N,12,4.9,61,8,NA,16,NA,71,2,NA,3354,440,NA,880,NA,3903,110,NA,5,158
92794,Prunin,434.4,C21H22O10,"InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1",C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O,DLIKSSGEMUFQOK-SFTVRKLSSA-N,9,0.6,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
92803,5beta-Cholanic acid,360.6,C24H40O2,"InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C,RPKLZQLYODPWTM-LVVAJZGHSA-N,8,8,2,NA,NA,2,NA,1,1,NA,153,NA,NA,153,NA,96,96,NA,4,6
92810,"5alpha-Pregnane-3,20-dione",316.5,C21H32O2,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C,XMRPGKVKISIQBV-BJMCWZGWSA-N,13,4.4,2,NA,NA,3,NA,7,NA,NA,137,NA,NA,206,NA,480,NA,NA,3,12
92832,N6-Acetyl-L-lysine,188.22,C8H16N2O3,"InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",CC(=O)NCCCC[C@@H](C(=O)O)N,DTERQYGMUDWYAZ-ZETCQYMHSA-N,8,-2.8,1,NA,NA,NA,NA,3,NA,NA,75,NA,NA,NA,NA,226,NA,NA,2,4
92842,alpha-Amyrenyl acetate,468.8,C32H52O2,"InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C,UDXDFWBZZQHDRO-NSTYLNEOSA-N,5,9.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
92851,D-Cysteine,121.16,C3H7NO2S,"InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1",C([C@H](C(=O)O)N)S,XUJNEKJLAYXESH-UWTATZPHSA-N,10,-2.5,1,NA,NA,NA,NA,3,NA,NA,70,NA,NA,NA,NA,210,NA,NA,2,4
92854,19-Oxoandrostenedione,300.4,C19H24O3,"InChI=1S/C19H24O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-16H,2-9H2,1H3/t14-,15-,16-,18-,19+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34C=O,XRCFMDPVHKVRDJ-BGJMDTOESA-N,7,1.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
92859,"3,5-Diiodo-L-thyronine",525.08,C15H13I2NO4,"InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1",C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I,ZHSOTLOTTDYIIK-ZDUSSCGKSA-N,8,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
92863,L-Penicillamine,149.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",CC(C)([C@@H](C(=O)O)N)S,VVNCNSJFMMFHPL-GSVOUGTGSA-N,10,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
92865,gamma-Glutamylglutamate,276.24,C10H16N2O7,"InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N,OWQDWQKWSLFFFR-WDSKDSINSA-N,6,-4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
92874,(-)-Verbenone,150.22,C10H14O,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1",CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,DCSCXTJOXBUFGB-JGVFFNPUSA-N,10,1.6,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
92893,Histidine methyl ester,169.18,C7H11N3O2,"InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m0/s1",COC(=O)[C@H](CC1=CN=CN1)N,BXRMEWOQUXOLDH-LURJTMIESA-N,8,-0.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
92904,Indole-3-lactic acid,205.21,C11H11NO3,"InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)",C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O,XGILAAMKEQUXLS-UHFFFAOYSA-N,11,1.5,2,NA,NA,2,NA,NA,NA,NA,146,NA,NA,146,NA,NA,NA,NA,2,4
92907,N-alpha-Acetyl-L-lysine,188.22,C8H16N2O3,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1",CC(=O)N[C@@H](CCCCN)C(=O)O,VEYYWZRYIYDQJM-ZETCQYMHSA-N,7,-4.4,3,NA,1,3,NA,15,NA,NA,196,NA,65,196,NA,981,NA,NA,4,22
92910,Melanostatin,284.35,C13H24N4O3,"InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1",CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1,NOOJLZTTWSNHOX-UWVGGRQHSA-N,10,-1.4,1,NA,NA,21,1,4,6,NA,68,NA,NA,1427,68,272,408,NA,5,33
92911,Decahydroquinoline,139.24,C9H17N,"InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2",C1CCC2C(C1)CCCN2,POTIYWUALSJREP-UHFFFAOYSA-N,6,2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
92918,5-Methylcytidine,257.24,C10H15N3O5,"InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1",CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,ZAYHVCMSTBRABG-JXOAFFINSA-N,10,-2,2,1,NA,NA,NA,NA,NA,NA,144,72,NA,NA,NA,NA,NA,NA,2,3
92932,Methyl L-argininate,188.23,C7H16N4O2,"InChI=1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/t5-/m0/s1",COC(=O)[C@H](CCCN=C(N)N)N,ZDLDXNCMJBOYJV-YFKPBYRVSA-N,4,-1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
92934,Firefly luciferin,280.3,C11H8N2O3S2,"InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1",C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)O,BJGNCJDXODQBOB-SSDOTTSWSA-N,8,2.2,6,NA,NA,5,NA,13,NA,NA,347,NA,NA,289,NA,752,NA,NA,3,24
92943,Dextromoramide,392.5,C25H32N2O2,"InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m1/s1",C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4,INUNXTSAACVKJS-OAQYLSRUSA-N,12,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
92953,Glycyl-L-phenylalanine,222.24,C11H14N2O3,"InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CN,JBCLFWXMTIKCCB-VIFPVBQESA-N,6,-2.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,2,2
92974,Droxidopa,213.19,C9H11NO5,"InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1",C1=CC(=C(C=C1[C@H]([C@@H](C(=O)O)N)O)O)O,QXWYKJLNLSIPIN-JGVFFNPUSA-N,13,-3.2,6,12,NA,94,1,23,36,3,374,747,NA,5854,62,1432,2242,187,7,175
92982,N-Methyl-L-aspartic acid,147.13,C5H9NO4,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",CN[C@@H](CC(=O)O)C(=O)O,HOKKHZGPKSLGJE-VKHMYHEASA-N,5,-3.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
92987,Pelletierine,141.21,C8H15NO,"InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3",CC(=O)CC1CCCCN1,JEIZLWNUBXHADF-UHFFFAOYSA-N,7,0.4,2,1,NA,NA,NA,1,NA,NA,179,90,NA,NA,NA,90,NA,NA,3,4
92999,Digoxigenin bisdigitoxoside,650.8,C35H54O11,"InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1",C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)C)C)O)O,NTSBMKIZRSBFTA-AIDOXSFESA-N,6,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
93009,(-)-Bornyl acetate,196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1",CC(=O)O[C@@H]1C[C@@H]2CC[C@]1(C2(C)C)C,KGEKLUUHTZCSIP-HOSYDEDBSA-N,8,3.3,2,1,NA,NA,NA,1,NA,NA,147,74,NA,NA,NA,74,NA,NA,3,4
93017,Podocarpic acid,274.35,C17H22O3,"InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1",C[C@]12CCC[C@]([C@@H]1CCC3=C2C=C(C=C3)O)(C)C(=O)O,VJILEYKNALCDDV-OIISXLGYSA-N,8,4.1,1,NA,NA,1,NA,1,NA,NA,87,NA,NA,87,NA,87,NA,NA,3,3
93036,5-Bromo-2'-deoxyuridine-5'-monophosphate,387.08,C9H12BrN2O8P,"InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Br)COP(=O)(O)O)O,LHLHVDBXXZVYJT-RRKCRQDMSA-N,9,-1.9,1,NA,1,1,NA,1,1,NA,80,NA,80,80,NA,80,80,NA,5,5
93045,Harpagide,364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1",C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-YYDKPPGPSA-N,6,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
93054,Einecs 231-562-7,449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3",CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-UHFFFAOYSA-N,4,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
93134,Dimyristoylphosphatidic acid,592.8,C31H61O8P,"InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)",CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC,OZSITQMWYBNPMW-UHFFFAOYSA-N,5,10.8,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
93135,Xanthorrhizol,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1",CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)O,FKWGCEDRLNNZOZ-GFCCVEGCSA-N,7,5.1,2,NA,NA,NA,NA,2,NA,NA,152,NA,NA,NA,NA,152,NA,NA,2,4
93147,Tetrahydrocannabivarin,286.4,C19H26O2,"InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1",CCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C)O,ZROLHBHDLIHEMS-HUUCEWRRSA-N,9,5.9,NA,NA,1,3,1,6,NA,NA,NA,NA,74,223,74,446,NA,NA,4,11
93166,"2,7-Dithia-3,6-diazaoctanedithioamide, N,N,N',N'-tetramethyl-",298.5,C8H18N4S4,"InChI=1S/C8H18N4S4/c1-11(2)7(13)15-9-5-6-10-16-8(14)12(3)4/h9-10H,5-6H2,1-4H3",CN(C)C(=S)SNCCNSC(=S)N(C)C,SVRXCFMQPQNIGW-UHFFFAOYSA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
93176,L-Thioproline,133.17,C4H7NO2S,"InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1",C1[C@H](NCS1)C(=O)O,DZLNHFMRPBPULJ-VKHMYHEASA-N,11,-2.3,22,9,NA,7,NA,7,NA,1,1301,532,NA,414,NA,414,NA,59,5,46
93205,(-)-(Phenylisopropyl)adenosine,385.4,C19H23N5O4,"InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1",C[C@H](CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,RIRGCFBBHQEQQH-SSFGXONLSA-N,11,2,1,NA,NA,2,NA,2,NA,NA,63,NA,NA,125,NA,125,NA,NA,3,5
93313,Disuccinimido dithiobispropionate,404.4,C14H16N2O8S2,InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)23-13(21)5-7-25-26-8-6-14(22)24-16-11(19)3-4-12(16)20/h1-8H2,C1CC(=O)N(C1=O)OC(=O)CCSSCCC(=O)ON2C(=O)CCC2=O,FXYPGCIGRDZWNR-UHFFFAOYSA-N,7,-1.2,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
93412,1-(2-Hydroxy-3-methoxypropyl)-2-methyl-4-nitroimidazole,215.21,C8H13N3O4,"InChI=1S/C8H13N3O4/c1-6-9-8(11(13)14)4-10(6)3-7(12)5-15-2/h4,7,12H,3,5H2,1-2H3",CC1=NC(=CN1CC(COC)O)[N+](=O)[O-],JXMRDOOWRDWKJG-UHFFFAOYSA-N,6,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
93484,Panaxytriol,278.4,C17H26O3,"InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3",CCCCCCCC(C(CC#CC#CC(C=C)O)O)O,RDIMTXDFGHNINN-UHFFFAOYSA-N,7,3.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
93504,Levcromakalim,286.33,C16H18N2O3,"InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1",CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C,TVZCRIROJQEVOT-CABCVRRESA-N,13,0.8,1,NA,NA,2,NA,4,NA,NA,57,NA,NA,113,NA,227,NA,NA,3,7
94136,2'-Adenylic acid,347.22,C10H14N5O7P,"InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N,QDFHPFSBQFLLSW-KQYNXXCUSA-N,9,-2.1,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
94140,Stearoyl-CoA,1034,C39H70N7O17P3S,"InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,SIARJEKBADXQJG-LFZQUHGESA-N,8,2.8,3,NA,NA,2,NA,2,NA,NA,182,NA,NA,122,NA,122,NA,NA,3,7
94144,5alpha-Androstane,260.5,C19H32,"InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17+,18+,19+/m1/s1",C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4CCCC[C@@]4([C@H]3CC2)C,QZLYKIGBANMMBK-UGCZWRCOSA-N,7,7.6,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
94154,D-Arabinitol,152.15,C5H12O5,"InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1",C([C@H](C([C@@H](CO)O)O)O)O,HEBKCHPVOIAQTA-QWWZWVQMSA-N,10,-2.5,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,1,1
94156,Flavan,210.27,C15H14O,"InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2",C1CC2=CC=CC=C2OC1C3=CC=CC=C3,QOLIPNRNLBQTAU-UHFFFAOYSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
94160,Mitraphylline,368.4,C21H24N2O4,"InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1",C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O,JMIAZDVHNCCPDM-DAFCLMLCSA-N,7,1.6,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
94162,Sugiol,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1",CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O,IPEHJNRNYPOFII-AZUAARDMSA-N,7,5.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
94175,Epiquinidine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20+/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-AFHBHXEDSA-N,14,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,619,191,NA,5,106
94191,Distearoylphosphatidylcholine,791.2,C44H89NO8P,"InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,NRJAVPSFFCBXDT-HUESYALOSA-O,5,15.7,1,NA,NA,1,NA,4,NA,NA,70,NA,NA,70,NA,248,NA,NA,3,6
94206,D-Alloisoleucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1",CC[C@H](C)[C@H](C(=O)O)N,AGPKZVBTJJNPAG-CRCLSJGQSA-N,10,-1.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
94271,Thymine dimer,252.23,C10H12N4O4,"InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)4-10(9,2)6(16)14-8(18)12-4/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)/t3-,4+,9+,10-",C[C@@]12[C@@H]([C@H]3[C@@]1(C(=O)NC(=O)N3)C)NC(=O)NC2=O,ASJWEHCPLGMOJE-LJMGSBPFSA-N,4,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
94285,"L-Valine, methyl ester",131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)5(7)6(8)9-3/h4-5H,7H2,1-3H3/t5-/m0/s1",CC(C)[C@@H](C(=O)OC)N,CEMZBWPSKYISTN-YFKPBYRVSA-N,7,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
94312,"5,6-Dihydrouridine",246.22,C9H14N2O6,"InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h4,6-8,12,14-15H,1-3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1",C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,ZPTBLXKRQACLCR-XVFCMESISA-N,10,-2.1,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
94318,(S)-3-Hydroxybutyric acid,104.1,C4H8O3,"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1",C[C@@H](CC(=O)O)O,WHBMMWSBFZVSSR-VKHMYHEASA-N,11,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
94320,Acetoxolone,512.7,C32H48O5,"InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1",CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C,FTQDJVZNPJRVPG-XWEVEMRCSA-N,10,7,48,8,NA,2,NA,36,1,2,2846,474,NA,119,NA,2134,59,119,6,97
94358,Bstfa,257.399,C8H18F3NOSi2,"InChI=1S/C8H18F3NOSi2/c1-14(2,3)12-7(8(9,10)11)13-15(4,5)6/h1-6H3",C[Si](C)(C)N=C(C(F)(F)F)O[Si](C)(C)C,XCOBLONWWXQEBS-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
94365,"3,5-Dihydroxybenzaldehyde",138.12,C7H6O3,"InChI=1S/C7H6O3/c8-4-5-1-6(9)3-7(10)2-5/h1-4,9-10H",C1=C(C=C(C=C1O)O)C=O,HAQLHRYUDBKTJG-UHFFFAOYSA-N,5,0.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
94378,Paradol,278.4,C17H26O3,"InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3",CCCCCCCC(=O)CCC1=CC(=C(C=C1)O)OC,CZNLTCTYLMYLHL-UHFFFAOYSA-N,11,3.8,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
94395,Pyrroline,69.11,C4H7N,"InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2",C1CNC=C1,RSEBUVRVKCANEP-UHFFFAOYSA-N,4,0.8,2,NA,NA,NA,NA,1,NA,NA,148,NA,NA,NA,NA,74,NA,NA,2,3
94426,1-Piperonylpiperazine,220.27,C12H16N2O2,"InChI=1S/C12H16N2O2/c1-2-11-12(16-9-15-11)7-10(1)8-14-5-3-13-4-6-14/h1-2,7,13H,3-6,8-9H2",C1CN(CCN1)CC2=CC3=C(C=C2)OCO3,NBOOZXVYXHATOW-UHFFFAOYSA-N,12,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
94442,Dansyl hydrazine,265.33,C12H15N3O2S,"InChI=1S/C12H15N3O2S/c1-15(2)11-7-3-6-10-9(11)5-4-8-12(10)18(16,17)14-13/h3-8,14H,13H2,1-2H3",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NN,KPQYDVAFRDWIBW-UHFFFAOYSA-N,7,1.7,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
94459,1-(2-Pyridyl)piperazine,163.22,C9H13N3,"InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2",C1CN(CCN1)C2=CC=CC=N2,GZRKXKUVVPSREJ-UHFFFAOYSA-N,9,0.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
94485,Tetratriacontanoic acid,508.9,C34H68O2,"InChI=1S/C34H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(35)36/h2-33H2,1H3,(H,35,36)",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,UTGPYHWDXYRYGT-UHFFFAOYSA-N,5,16.1,1,1,1,NA,NA,NA,NA,NA,85,85,85,NA,NA,NA,NA,NA,3,3
94524,2-Chlorotrityl chloride,313.2,C19H14Cl2,"InChI=1S/C19H14Cl2/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H",C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)Cl,JFLSOKIMYBSASW-UHFFFAOYSA-N,7,6.2,2,NA,NA,NA,NA,1,NA,NA,161,NA,NA,NA,NA,81,NA,NA,2,3
94525,5-Methoxyflavone,252.26,C16H12O3,"InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3",COC1=CC=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3,XRQSPUXANRGDAV-UHFFFAOYSA-N,9,3.5,2,NA,NA,1,NA,1,NA,NA,169,NA,NA,85,NA,85,NA,NA,3,4
94672,Sesaminol,370.4,C20H18O7,"InChI=1S/C20H18O7/c21-14-5-18-17(26-9-27-18)4-11(14)20-13-7-22-19(12(13)6-23-20)10-1-2-15-16(3-10)25-8-24-15/h1-5,12-13,19-21H,6-9H2/t12-,13-,19+,20+/m0/s1",C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6,KQRXQIPRDKVZPW-ISZNXKAUSA-N,6,2.3,2,NA,NA,1,NA,2,NA,NA,162,NA,NA,81,NA,162,NA,NA,3,5
94701,Diprotin A,341.4,C17H31N3O4,"InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1",CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N,JNTMAZFVYNDPLB-PEDHHIEDSA-N,9,-1,1,NA,NA,NA,NA,2,NA,NA,56,NA,NA,NA,NA,112,NA,NA,2,3
94711,4-Amino-7-chloroquinoline,178.62,C9H7ClN2,"InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)",C1=CC2=C(C=CN=C2C=C1Cl)N,NDRZSRWMMUGOBP-UHFFFAOYSA-N,9,2.3,3,NA,NA,2,NA,4,NA,NA,229,NA,NA,153,NA,305,NA,NA,3,9
94713,2-Methyl-2-phenylpropanamide,163.22,C10H13NO,"InChI=1S/C10H13NO/c1-10(2,9(11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,11,12)",CC(C)(C1=CC=CC=C1)C(=O)N,VKLQYTLWERZJEP-UHFFFAOYSA-N,7,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
94715,D-Glucuronic Acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1",[C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-AQKNRBDQSA-N,9,-2.3,12,1,1,6,NA,13,1,NA,637,53,53,319,NA,690,53,NA,6,34
94721,9-Acridinecarboxylic acid,223.23,C14H9NO2,"InChI=1S/C14H9NO2/c16-14(17)13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H,(H,16,17)",C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)C(=O)O,IYRYQBAAHMBIFT-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
94866,"Dimethyl 2,5-dioxocyclohexane-1,4-dicarboxylate",228.2,C10H12O6,"InChI=1S/C10H12O6/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h5-6H,3-4H2,1-2H3",COC(=O)C1CC(=O)C(CC1=O)C(=O)OC,MHKKFFHWMKEBDW-UHFFFAOYSA-N,8,-0.4,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
94880,"Naphtho[1,2-d]thiazol-2-amine",200.26,C11H8N2S,"InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)",C1=CC=C2C(=C1)C=CC3=C2N=C(S3)N,FECQXVPRUCCUIL-UHFFFAOYSA-N,11,3.3,1,NA,NA,1,NA,2,NA,NA,78,NA,NA,78,NA,157,NA,NA,3,4
94932,"4,4'-Isopropylidenedicyclohexanol",240.38,C15H28O2,"InChI=1S/C15H28O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h11-14,16-17H,3-10H2,1-2H3",CC(C)(C1CCC(CC1)O)C2CCC(CC2)O,CDBAMNGURPMUTG-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
95056,"Phenol, p-(1,2,3,6-tetrahydro-1-methyl-4-pyridyl)-",189.25,C12H15NO,"InChI=1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3",CN1CCC(=CC1)C2=CC=C(C=C2)O,GIGCUVKCMPXMAZ-UHFFFAOYSA-N,8,2.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
95069,Phenazine-1-carboxylic acid,224.21,C13H8N2O2,"InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)",C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O,JGCSKOVQDXEQHI-UHFFFAOYSA-N,10,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
95170,"2,2',4,4'-Tetrabromodiphenyl ether",485.79,C12H6Br4O,InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H,C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br,XYBSIYMGXVUVGY-UHFFFAOYSA-N,12,6.2,1,NA,NA,3,NA,4,NA,NA,61,NA,NA,183,NA,244,NA,NA,3,8
95276,"1-Benzyl-1,4-dihydronicotinamide",214.26,C13H14N2O,"InChI=1S/C13H14N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-6,8,10H,7,9H2,(H2,14,16)",C1C=CN(C=C1C(=O)N)CC2=CC=CC=C2,CMNUYDSETOTBDE-UHFFFAOYSA-N,7,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
95328,alpha-Cyanostilbene,205.25,C15H11N,InChI=1S/C15H11N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11H,C1=CC=C(C=C1)C=C(C#N)C2=CC=CC=C2,VFOKYTYWXOYPOX-UHFFFAOYSA-N,5,3.7,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
95459,Phenylsuccinic acid,194.18,C10H10O4,"InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)",C1=CC=C(C=C1)C(CC(=O)O)C(=O)O,LVFFZQQWIZURIO-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
95491,2-Methylproline,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)",CC1(CCCN1)C(=O)O,LWHHAVWYGIBIEU-UHFFFAOYSA-N,5,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
95514,"5-(4-Hydroxybutyl)imidazolidine-2,4-dione",172.18,C7H12N2O3,"InChI=1S/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)",C(CCO)CC1C(=O)NC(=O)N1,SQKDMDCPJJTKKB-UHFFFAOYSA-N,6,-0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
95575,DL-Propargylglycine,113.11,C5H7NO2,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)",C#CCC(C(=O)O)N,DGYHPLMPMRKMPD-UHFFFAOYSA-N,8,-2.8,1,NA,NA,1,NA,2,NA,NA,62,NA,NA,62,NA,124,NA,NA,3,4
95687,"(5-Hydroxy-4,6-dimethylpyridin-3-YL)methyl dihydrogen phosphate",233.16,C8H12NO5P,"InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)",CC1=C(C(=NC=C1COP(=O)(O)O)C)O,RBCOYOYDYNXAFA-UHFFFAOYSA-N,7,-0.7,2,1,NA,NA,NA,NA,2,NA,139,69,NA,NA,NA,NA,139,NA,3,5
95737,3-Mercaptobenzoic acid,154.19,C7H6O2S,"InChI=1S/C7H6O2S/c8-7(9)5-2-1-3-6(10)4-5/h1-4,10H,(H,8,9)",C1=CC(=CC(=C1)S)C(=O)O,RSFDFESMVAIVKO-UHFFFAOYSA-N,8,2.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
95738,4-Mercaptobenzoic acid,154.19,C7H6O2S,"InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)",C1=CC(=CC=C1C(=O)O)S,LMJXSOYPAOSIPZ-UHFFFAOYSA-N,8,2.3,2,NA,NA,1,NA,1,NA,NA,146,NA,NA,73,NA,73,NA,NA,3,4
95754,"Phenol, 2-(2-benzothiazolyl)-6-methoxy-",257.31,C14H11NO2S,"InChI=1S/C14H11NO2S/c1-17-11-7-4-5-9(13(11)16)14-15-10-6-2-3-8-12(10)18-14/h2-8,16H,1H3",COC1=CC=CC(=C1O)C2=NC3=CC=CC=C3S2,CKFLKUKQCSXXBI-UHFFFAOYSA-N,8,3.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
95779,Thymohydroquinone,166.22,C10H14O2,"InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3",CC1=CC(=C(C=C1O)C(C)C)O,OQIOHYHRGZNZCW-UHFFFAOYSA-N,11,2.9,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
95883,"2S,4R-4-Methylglutamate",161.16,C6H11NO4,"InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4+/m1/s1",C[C@H](C[C@@H](C(=O)O)N)C(=O)O,KRKRAOXTGDJWNI-DMTCNVIQSA-N,9,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
96031,"2,4-Dihydroxy-5,6-dimethylpyrimidine",140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)",CC1=C(NC(=O)NC1=O)C,PZVLJGKJIMBYNP-UHFFFAOYSA-N,6,-0.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
96081,4-(Phenylthio)aniline,201.29,C12H11NS,"InChI=1S/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2",C1=CC=C(C=C1)SC2=CC=C(C=C2)N,TZQVSGOOKNNDFU-UHFFFAOYSA-N,8,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
96118,"4',5,6,7-Tetramethoxyflavone",342.3,C19H18O6,"InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC,URSUMOWUGDXZHU-UHFFFAOYSA-N,10,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
96160,N-Methylpropargylamine,69.11,C4H7N,"InChI=1S/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3",CNCC#C,HQFYIDOMCULPIW-UHFFFAOYSA-N,6,-0.1,2,NA,NA,2,NA,1,NA,NA,182,NA,NA,182,NA,91,NA,NA,3,5
96198,"Phosphoramidothioic dichloride, N,N-bis(2-chloroethyl)-",275,C4H8Cl4NPS,"InChI=1S/C4H8Cl4NPS/c5-1-3-9(4-2-6)10(7,8)11/h1-4H2",C(CCl)N(CCCl)P(=S)(Cl)Cl,YFQYNWHYRNQAFY-UHFFFAOYSA-N,6,4.1,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
96215,Imidazoleacetic acid,126.11,C5H6N2O2,"InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)",C1=C(NC=N1)CC(=O)O,PRJKNHOMHKJCEJ-UHFFFAOYSA-N,12,-0.4,10,NA,1,2,NA,6,NA,NA,607,NA,61,121,NA,364,NA,NA,4,19
96289,"1,2,3,4-Tetrahydroquinaldine",147.22,C10H13N,"InChI=1S/C10H13N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-5,8,11H,6-7H2,1H3",CC1CCC2=CC=CC=C2N1,JZICUKPOZUKZLL-UHFFFAOYSA-N,8,2.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
96312,O-Methylguanosine,297.27,C11H15N5O5,"InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7-,10-/m1/s1",COC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,IXOXBSCIXZEQEQ-KQYNXXCUSA-N,6,-0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,2,2
96356,Phosphoramide mustard,221.02,C4H11Cl2N2O2P,"InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)",C(CCl)N(CCCl)P(=O)(N)O,RJXQSIKBGKVNRT-UHFFFAOYSA-N,9,-0.4,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
96364,Olivacine,246.31,C17H14N2,"InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,18H,1-2H3",CC1=C2C=CNC(=C2C=C3C1=NC4=CC=CC=C43)C,WBGUTGOSUBJTJZ-UHFFFAOYSA-N,8,3.8,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
96455,2-Anilinobenzamide,212.25,C13H12N2O,"InChI=1S/C13H12N2O/c14-13(16)11-8-4-5-9-12(11)15-10-6-2-1-3-7-10/h1-9,15H,(H2,14,16)",C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)N,JKWQUMKCVDUICQ-UHFFFAOYSA-N,7,3.7,NA,NA,1,2,NA,2,NA,NA,NA,NA,90,179,NA,179,NA,NA,3,5
96544,8-Bromoadenosine,346.14,C10H12BrN5O4,"InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1",C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,VJUPMOPLUQHMLE-UUOKFMHZSA-N,8,0,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,139,NA,NA,2,3
96661,Phosphazine,225.19,C8H12N5OP,"InChI=1S/C8H12N5OP/c14-15(12-4-5-12,13-6-7-13)11-8-9-2-1-3-10-8/h1-3H,4-7H2,(H,9,10,11,14)",C1CN1P(=O)(NC2=NC=CC=N2)N3CC3,IFVGFQAONSKBCR-UHFFFAOYSA-N,7,-0.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
96798,l-Alanylglycylglycine,203.2,C7H13N3O4,"InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)/t4-/m0/s1",C[C@@H](C(=O)NCC(=O)NCC(=O)O)N,VGPWRRFOPXVGOH-BYPYZUCNSA-N,4,-4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
96801,l-Alanyl-l-leucine,202.25,C9H18N2O3,"InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N,RDIKFPRVLJLMER-BQBZGAKWSA-N,6,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
96918,Atherosperminine,309.4,C20H23NO2,"InChI=1S/C20H23NO2/c1-21(2)12-11-15-13-18(22-3)20(23-4)19-16-8-6-5-7-14(16)9-10-17(15)19/h5-10,13H,11-12H2,1-4H3",CN(C)CCC1=CC(=C(C2=C1C=CC3=CC=CC=C32)OC)OC,UZZFAUDNCIFFPM-UHFFFAOYSA-N,9,4.7,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
97012,3-Iodobenzylamine,233.05,C7H8IN,"InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2",C1=CC(=CC(=C1)I)CN,LQLOGZQVKUNBRX-UHFFFAOYSA-N,6,2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
97118,O-Methyltyrosine,195.21,C10H13NO3,"InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)",COC1=CC=C(C=C1)CC(C(=O)O)N,GEYBMYRBIABFTA-UHFFFAOYSA-N,5,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
97167,Lumogallion,344.73,C12H9ClN2O6S,"InChI=1S/C12H9ClN2O6S/c13-6-3-9(12(18)11(4-6)22(19,20)21)15-14-8-2-1-7(16)5-10(8)17/h1-5,16-18H,(H,19,20,21)",C1=CC(=C(C=C1O)O)N=NC2=C(C(=CC(=C2)Cl)S(=O)(=O)O)O,OTKYOGBGHUUFPC-UHFFFAOYSA-N,8,2.6,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
97176,Canthin-6-one,220.23,C14H8N2O,InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H,C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3,ZERVJPYNQLONEK-UHFFFAOYSA-N,8,2.4,1,2,NA,1,NA,2,NA,NA,75,149,NA,75,NA,149,NA,NA,4,6
97214,Eupatorin,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O,KLAOKWJLUQKWIF-UHFFFAOYSA-N,11,2.9,2,NA,NA,2,NA,1,NA,NA,149,NA,NA,149,NA,75,NA,NA,3,5
97226,10-Hydroxycamptothecin,364.4,C20H16N2O5,"InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1",CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O,HAWSQZCWOQZXHI-FQEVSTJZSA-N,12,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
97297,5-Iodotubercidin,392.15,C11H13IN4O4,"InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1",C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I,WHSIXKUPQCKWBY-IOSLPCCCSA-N,9,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
97319,1-Isoquinolinecarboxamide,172.18,C10H8N2O,"InChI=1S/C10H8N2O/c11-10(13)9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H2,11,13)",C1=CC=C2C(=C1)C=CN=C2C(=O)N,YZDXFUGIDTUCDA-UHFFFAOYSA-N,5,1.5,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,155,NA,NA,2,3
97332,Quercetin pentamethyl ether,372.4,C20H20O7,"InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC)OC,ALGDHWVALRSLBT-UHFFFAOYSA-N,10,3.2,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
97364,Leu-Gly,188.22,C8H16N2O3,"InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/t6-/m0/s1",CC(C)C[C@@H](C(=O)NCC(=O)O)N,LESXFEZIFXFIQR-LURJTMIESA-N,6,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
97369,N-alpha-Benzoyl-L-arginine,278.31,C13H18N4O3,"InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1",C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,RSYYQCDERUOEFI-JTQLQIEISA-N,6,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
97373,2-Thiophenamine,99.16,C4H5NS,"InChI=1S/C4H5NS/c5-4-2-1-3-6-4/h1-3H,5H2",C1=CSC(=C1)N,GLQWRXYOTXRDNH-UHFFFAOYSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
97416,4-Nitrophenyl caprylate,265.3,C14H19NO4,"InChI=1S/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3",CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-],GGIDEJQGAZSTES-UHFFFAOYSA-N,8,4.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
97417,Glycylvaline,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)",CC(C)C(C(=O)O)NC(=O)CN,STKYPAFSDFAEPH-UHFFFAOYSA-N,6,-2.7,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
97428,"1,3,4-Oxadiazole",70.05,C2H2N2O,InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H,C1=NN=CO1,FKASFBLJDCHBNZ-UHFFFAOYSA-N,7,-0.2,8,NA,NA,2,NA,4,NA,NA,526,NA,NA,132,NA,263,NA,NA,3,14
97492,Oxosparteine,248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2",C1CCN2CC3CC(C2C1)C(=O)N4C3CCCC4,YQMWQSMYVPLYDI-UHFFFAOYSA-N,5,1.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
97560,Helminthosporin,270.24,C15H10O5,"InChI=1S/C15H10O5/c1-6-4-7-11(10(18)5-6)15(20)13-9(17)3-2-8(16)12(13)14(7)19/h2-5,16-18H,1H3",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)O,YOOXNSPYGCZLAX-UHFFFAOYSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
97579,"3,3',4,4'-Biphenyltetrol",218.2,C12H10O4,"InChI=1S/C12H10O4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6,13-16H",C1=CC(=C(C=C1C2=CC(=C(C=C2)O)O)O)O,MZEFNGQKJROKHS-UHFFFAOYSA-N,6,2.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
97587,3-Aminopropylphosphonic acid,139.09,C3H10NO3P,"InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7)",C(CN)CP(=O)(O)O,GSZQTIFGANBTNF-UHFFFAOYSA-N,8,-4.5,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
97637,Diphenylpropynone,206.24,C15H10O,InChI=1S/C15H10O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,C1=CC=C(C=C1)C#CC(=O)C2=CC=CC=C2,YECVQOULKHBGEN-UHFFFAOYSA-N,9,3.9,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
97663,N-Hydroxy-L-asparagine,148.12,C4H8N2O4,"InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)C(=O)NO,ZBYVTTSIVDYQSO-REOHCLBHSA-N,7,-3.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
97725,6-Hydroxy-L-norleucine,147.17,C6H13NO3,"InChI=1S/C6H13NO3/c7-5(6(9)10)3-1-2-4-8/h5,8H,1-4,7H2,(H,9,10)/t5-/m0/s1",C(CCO)C[C@@H](C(=O)O)N,OLUWXTFAPJJWPL-YFKPBYRVSA-N,6,-2.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
97743,N-Carbobenzoxy-DL-valine,251.28,C13H17NO4,"InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)",CC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1,CANZBRDGRHNSGZ-UHFFFAOYSA-N,7,1.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
97812,Decahydroisoquinoline,139.24,C9H17N,"InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2",C1CCC2CNCCC2C1,NENLYAQPNATJSU-UHFFFAOYSA-N,6,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
97857,"5-Benzylideneimidazolidine-2,4-dione",188.18,C10H8N2O2,"InChI=1S/C10H8N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)",C1=CC=C(C=C1)C=C2C(=O)NC(=O)N2,UDTSPKADQGPZFS-UHFFFAOYSA-N,4,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
97858,"2,5-Dihydro-1H-pyrrole-2-carboxylic acid",113.11,C5H7NO2,"InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)",C1C=CC(N1)C(=O)O,OMGHIGVFLOPEHJ-UHFFFAOYSA-N,6,-2.5,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
98112,1-Methyl-DL-tryptophan,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)",CN1C=C(C2=CC=CC=C21)CC(C(=O)O)N,ZADWXFSZEAPBJS-UHFFFAOYSA-N,6,-1.3,5,2,NA,1,NA,9,NA,NA,323,129,NA,65,NA,581,NA,NA,4,17
98153,Glycyl-DL-alanine,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)",CC(C(=O)O)NC(=O)CN,VPZXBVLAVMBEQI-UHFFFAOYSA-N,6,-3.7,NA,1,NA,NA,NA,2,NA,NA,NA,91,NA,NA,NA,182,NA,NA,2,3
98206,Pro-Gly,172.18,C7H12N2O3,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)",C1CC(NC1)C(=O)NCC(=O)O,RNKSNIBMTUYWSH-UHFFFAOYSA-N,4,-3,NA,NA,2,NA,NA,1,NA,NA,NA,NA,153,NA,NA,76,NA,NA,2,3
98248,6-Hydroxytetrahydroharman,202.25,C12H14N2O,"InChI=1S/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3",CC1C2=C(CCN1)C3=C(N2)C=CC(=C3)O,GHKJDZJAHHVUTD-UHFFFAOYSA-N,5,1.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,263,NA,NA,1,3
98312,Xanthommatin,423.3,C20H13N3O8,"InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)",C1=CC(=C2C(=C1)OC3=CC(=O)C4=C(C3=N2)C(=O)C=C(N4)C(=O)O)C(=O)CC(C(=O)O)N,QLAHWTNCEYYDRR-UHFFFAOYSA-N,5,-2.7,3,NA,1,2,NA,2,NA,NA,248,NA,83,165,NA,165,NA,NA,4,8
98348,Armepavine,313.4,C19H23NO3,"InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3",CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)OC,ZBKFZIUKXTWQTP-UHFFFAOYSA-N,7,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
98356,Dihydrokavain,232.27,C14H16O3,"InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3",COC1=CC(=O)OC(C1)CCC2=CC=CC=C2,VOOYTQRREPYRIW-UHFFFAOYSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
98358,"1,2,3,4,6,7,12,12b-Octahydroindolo[2,3-a]quinolizine",226.32,C15H18N2,"InChI=1S/C15H18N2/c1-2-6-13-11(5-1)12-8-10-17-9-4-3-7-14(17)15(12)16-13/h1-2,5-6,14,16H,3-4,7-10H2",C1CCN2CCC3=C(C2C1)NC4=CC=CC=C34,OURDZMSSMGUMKR-UHFFFAOYSA-N,7,2.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,90,NA,179,NA,NA,2,3
98468,"1-Benzyl-1,2,3,4-tetrahydroisoquinoline",223.31,C16H17N,"InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2",C1CNC(C2=CC=CC=C21)CC3=CC=CC=C3,YRYCIFUZSUMAAY-UHFFFAOYSA-N,11,3.3,3,1,NA,21,NA,7,21,NA,225,75,NA,1575,NA,525,1575,NA,5,53
98471,2-Acetylcyclopentanone,126.15,C7H10O2,"InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3",CC(=O)C1CCCC1=O,OSWDNIFICGLKEE-UHFFFAOYSA-N,8,0.3,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
98490,1-Hydroxyphenanthrene,194.23,C14H10O,"InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H",C1=CC=C2C(=C1)C=CC3=C2C=CC=C3O,GTBXZWADMKOZQJ-UHFFFAOYSA-N,7,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
98494,Benzo[f]quinoxaline,180.2,C12H8N2,InChI=1S/C12H8N2/c1-2-4-10-9(3-1)5-6-11-12(10)14-8-7-13-11/h1-8H,C1=CC=C2C(=C1)C=CC3=NC=CN=C32,YUFRAQHYKKPYLH-UHFFFAOYSA-N,6,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
98504,Lanthionine,208.24,C6H12N2O4S,"InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1",C([C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N,DWPCPZJAHOETAG-IMJSIDKUSA-N,7,-6.3,2,1,NA,NA,NA,6,NA,NA,140,70,NA,NA,NA,420,NA,NA,3,9
98523,delta(9)-Tetrahydrocannabinolic acid,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)/t15-,16-/m1/s1",CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)O,UCONUSSAWGCZMV-HZPDHXFCSA-N,8,7,NA,NA,2,2,NA,4,1,NA,NA,NA,147,147,NA,294,74,NA,4,9
98570,Allocryptopine,369.4,C21H23NO5,"InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3",CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C(=C(C=C4)OC)OC)OCO3,HYBRYAPKQCZIAE-UHFFFAOYSA-N,10,2.9,1,1,NA,NA,NA,2,NA,NA,79,79,NA,NA,NA,158,NA,NA,3,4
98586,N-Tert-Butylhydroxylamine,89.14,C4H11NO,"InChI=1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3",CC(C)(C)NO,XWESXZZECGOXDQ-UHFFFAOYSA-N,5,0.3,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,81,NA,323,NA,NA,2,5
98608,Phellopterin,300.3,C17H16O5,"InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3",CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C,BMLZFLQMBMYVHG-UHFFFAOYSA-N,8,3.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
98614,"5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one",206.27,C10H10N2OS,"InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)",C1CCC2=C(C1)C3=C(S2)N=CNC3=O,NMMOEJUJKIXUQZ-UHFFFAOYSA-N,10,1.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
98642,"1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinone",171.24,C9H17NO2,"InChI=1S/C9H17NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h12H,5-6H2,1-4H3",CC1(CC(=O)CC(N1O)(C)C)C,KMEUSKGEUADGET-UHFFFAOYSA-N,6,0.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
98821,Pyridin-3-yl dimethylcarbamate,166.18,C8H10N2O2,"InChI=1S/C8H10N2O2/c1-10(2)8(11)12-7-4-3-5-9-6-7/h3-6H,1-2H3",CN(C)C(=O)OC1=CN=CC=C1,VZELUFSMNDBCBO-UHFFFAOYSA-N,7,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
98889,4-Hydroxyantipyrine,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c1-8-10(14)11(15)13(12(8)2)9-6-4-3-5-7-9/h3-7,14H,1-2H3",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)O,SKVPTPMWXJSBTF-UHFFFAOYSA-N,10,0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
99049,Ergokryptine,575.7,C32H41N5O5,"InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)",CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O,YDOTUXAWKBPQJW-UHFFFAOYSA-N,7,2.7,NA,NA,2,6,NA,NA,4,NA,NA,NA,139,418,NA,NA,279,NA,3,12
99051,3-Hydroxy-3-phenacyloxindole,267.28,C16H13NO3,"InChI=1S/C16H13NO3/c18-14(11-6-2-1-3-7-11)10-16(20)12-8-4-5-9-13(12)17-15(16)19/h1-9,20H,10H2,(H,17,19)",C1=CC=C(C=C1)C(=O)CC2(C3=CC=CC=C3NC2=O)O,BIOYMYKQUHGHGY-UHFFFAOYSA-N,5,1.9,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
99189,Rotenolone,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23+/m1/s1",CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC,JFVKWCYZKMUTLH-LQNXUBFPSA-N,5,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
99199,Iso-voacangine,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC,FPUHKQMDWMVBRI-PHKAQXKASA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
99278,Glycyl-L-glutamic acid,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1",C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CN,IEFJWDNGDZAYNZ-BYPYZUCNSA-N,5,-5,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
99289,L-Allothreonine,119.12,C4H9NO3,"InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1",C[C@@H]([C@@H](C(=O)O)N)O,AYFVYJQAPQTCCC-HRFVKAFMSA-N,10,-2.9,199,12,9,73,NA,154,16,3,8982,542,406,3295,NA,6951,722,135,7,466
99290,"(2R,6S)-2,6-Diaminoheptanedioic acid",190.2,C7H14N2O4,"InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+",C(C[C@H](C(=O)O)N)C[C@@H](C(=O)O)N,GMKMEZVLHJARHF-SYDPRGILSA-N,7,-5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
99339,"2-(7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl)cyclopentane-1-carboxylic acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1",C[C@H]1C[C@H](C[C@@H]([C@H](C(=CC=CC[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)C#N)O)C)C,OJCKRNPLOZHAOU-HBJZAWFCSA-N,4,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
99462,"2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl isothiocyanate",389.4,C15H19NO9S,"InChI=1S/C15H19NO9S/c1-7(17)21-5-11-12(22-8(2)18)13(23-9(3)19)14(24-10(4)20)15(25-11)16-6-26/h11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)C)OC(=O)C)OC(=O)C,WOWNQYXIQWQJRJ-UXXRCYHCSA-N,5,1.2,1,1,NA,NA,NA,NA,NA,NA,80,80,NA,NA,NA,NA,NA,NA,2,2
99474,Diosgenin,414.6,C27H42O3,"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,WQLVFSAGQJTQCK-VKROHFNGSA-N,12,5.7,13,3,NA,2,NA,9,NA,NA,780,180,NA,120,NA,540,NA,NA,4,27
99477,6-Hydroxycoumarin,162.14,C9H6O3,"InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H",C1=CC2=C(C=CC(=O)O2)C=C1O,CJIJXIFQYOPWTF-UHFFFAOYSA-N,9,1,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
99479,"2,2,5,7,8-Pentamethyl-6-chromanol",220.31,C14H20O2,"InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3",CC1=C(C2=C(CCC(O2)(C)C)C(=C1O)C)C,SEBPXHSZHLFWRL-UHFFFAOYSA-N,14,3.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,183,NA,NA,1,3
99486,Cholesteryl myristate,597,C41H72O2,"InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1",CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,SJDMTGSQPOFVLR-ZPQCIJQQSA-N,8,15.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
99516,Tigogenin,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1,GMBQZIIUCVWOCD-MFRNJXNGSA-N,10,6.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
99557,Bolton-Hunter reagent,263.25,C13H13NO5,"InChI=1S/C13H13NO5/c15-10-4-1-9(2-5-10)3-8-13(18)19-14-11(16)6-7-12(14)17/h1-2,4-5,15H,3,6-8H2",C1CC(=O)N(C1=O)OC(=O)CCC2=CC=C(C=C2)O,KYRUKRFVOACELK-UHFFFAOYSA-N,6,0.8,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
99558,S-(2-Aminoethyl)-L-cysteine,164.23,C5H12N2O2S,"InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1",C(CSC[C@@H](C(=O)O)N)N,GHSJKUNUIHUPDF-BYPYZUCNSA-N,9,-3.7,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
99562,"3,7-Dimethyl-1-propargylxanthine",218.21,C10H10N4O2,"InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3",CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C,IORPOFJLSIHJOG-UHFFFAOYSA-N,10,0,NA,NA,2,8,1,2,1,NA,NA,NA,133,533,67,133,67,NA,5,14
99592,3-Methyluridine,258.23,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1",CN1C(=O)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,UTQUILVPBZEHTK-ZOQUXTDFSA-N,5,-1.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
99622,"Methyl 3,4-dihydroxy-5-methoxybenzoate",198.17,C9H10O5,"InChI=1S/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3",COC1=CC(=CC(=C1O)O)C(=O)OC,LVVUKXKEXOTUPV-UHFFFAOYSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
99625,Z-L-Phe chloromethyl ketone,331.8,C18H18ClNO3,"InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)CCl)NC(=O)OCC2=CC=CC=C2,OYHLRJGDELITAF-INIZCTEOSA-N,10,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
99644,"1,1'-Hexamethylenebis(3,3-dimethylurea)",258.36,C12H26N4O2,"InChI=1S/C12H26N4O2/c1-15(2)11(17)13-9-7-5-6-8-10-14-12(18)16(3)4/h5-10H2,1-4H3,(H,13,17)(H,14,18)",CN(C)C(=O)NCCCCCCNC(=O)N(C)C,JZGGZNWADMJJCC-UHFFFAOYSA-N,6,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
99649,Emodin-8-glucoside,432.4,C21H20O10,"InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,HSWIRQIYASIOBE-JNHRPPPUSA-N,7,0.9,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
99650,Oxypaeoniflorin,496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,FCHVXNVDFYXLIL-XUKLQFQFSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
99719,Ala-asp,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N,XAEWTDMGFGHWFK-IMJSIDKUSA-N,7,-4.1,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
99904,Isodeoxyelephantopin,344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3",CC1=CC2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-UHFFFAOYSA-N,3,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
99920,Adenosine dialdehyde,265.23,C10H11N5O4,"InChI=1S/C10H11N5O4/c11-9-8-10(13-4-12-9)15(5-14-8)7(3-18)19-6(1-16)2-17/h1,3-7,17H,2H2,(H2,11,12,13)",C1=NC(=C2C(=N1)N(C=N2)C(C=O)OC(CO)C=O)N,ILMNSCQOSGKTNZ-UHFFFAOYSA-N,8,-1.6,NA,NA,1,NA,NA,2,NA,NA,NA,NA,72,NA,NA,144,NA,NA,2,3
99926,4-Methoxydalbergione,254.28,C16H14O3,"InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3",COC1=CC(=O)C(=CC1=O)C(C=C)C2=CC=CC=C2,RGSUZUQISVAJJF-UHFFFAOYSA-N,7,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
99938,Wikstromol,374.4,C20H22O7,"InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3",COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O,ZITBJWXLODLDRH-UHFFFAOYSA-N,9,2.5,2,NA,NA,1,NA,1,NA,NA,151,NA,NA,75,NA,75,NA,NA,3,4
99980,"17-(Furan-3-yl)-6-hydroxy-4,4,8-trimethyl-3,7-dioxo-14,15-epoxyandrosta-1,5-dien-11-yl acetate",480.5,C28H32O7,"InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3",CC(=O)OC1CC2(C(CC3C2(O3)C4(C1C5(C=CC(=O)C(C5=C(C4=O)O)(C)C)C)C)C6=COC=C6)C,AJTULIWKBMDPCJ-UHFFFAOYSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
100016,Zebularine,228.2,C9H12N2O5,"InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1",C1=CN(C(=O)N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,RPQZTTQVRYEKCR-WCTZXXKLSA-N,7,-1.5,1,1,NA,NA,NA,3,NA,NA,67,67,NA,NA,NA,200,NA,NA,3,5
100058,Gardenoside,404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3",COC(=O)C1=COC(C2C1C=CC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O,XJMPAUZQVRGFRE-UHFFFAOYSA-N,7,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
100067,Syringaresinol,418.4,C22H26O8,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3",COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O)OC,KOWMJRJXZMEZLD-UHFFFAOYSA-N,6,2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,1,2
100099,gamma-Glutamylglycine,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)",C(CC(=O)NCC(=O)O)C(C(=O)O)N,ACIJGUBIMXQCMF-UHFFFAOYSA-N,5,-4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
100107,2-(9H-Fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoic acid,426.5,C26H22N2O4,"InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)",C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)O,MGHMWKZOLAAOTD-UHFFFAOYSA-N,5,4.1,1,NA,1,NA,NA,1,NA,NA,93,NA,93,NA,NA,93,NA,NA,3,3
100130,"L-Glutamic acid, N-L-alpha-glutamyl-",276.24,C10H16N2O7,"InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)",C(CC(=O)O)C(C(=O)NC(CCC(=O)O)C(=O)O)N,KOSRFJWDECSPRO-UHFFFAOYSA-N,5,-5.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
100137,"1-Phenyl-1,2,3,4-tetrahydroisoquinoline",209.29,C15H15N,"InChI=1S/C15H15N/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15/h1-9,15-16H,10-11H2",C1CNC(C2=CC=CC=C21)C3=CC=CC=C3,PRTRSEDVLBBFJZ-UHFFFAOYSA-N,7,3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
100157,"Rotenone, dihydro-dihydroxy-",428.4,C23H24O8,"InChI=1S/C23H24O8/c1-23(26,10-24)19-7-13-14(30-19)5-4-11-21(25)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)31-22(11)13/h4-6,8,18-20,24,26H,7,9-10H2,1-3H3",CC(CO)(C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O,HCVCUIIDODCONY-UHFFFAOYSA-N,7,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
100185,Salsolinol-1-carboxylic acid,223.22,C11H13NO4,"InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)",CC1(C2=CC(=C(C=C2CCN1)O)O)C(=O)O,XHGLVMDBZZZXDP-UHFFFAOYSA-N,7,-1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
100217,"(1R,15R,17S,18S)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene",280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m1/s1",CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-YGOSVGOTSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
100257,Thalrugosine,608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1",CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC,IIQSJHUEZBTSAT-URLMMPGGSA-N,8,6.1,5,NA,NA,NA,NA,2,NA,NA,356,NA,NA,NA,NA,142,NA,NA,2,7
100313,Malabaricone C,358.4,C21H26O5,"InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2",C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O,HCOZRFYGIFMIEX-UHFFFAOYSA-N,11,5.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
100315,Homoaerothionin,832.1,C25H28Br4N4O8,"InChI=1S/C25H28Br4N4O8/c1-38-18-12(26)8-24(20(34)16(18)28)10-14(32-40-24)22(36)30-6-4-3-5-7-31-23(37)15-11-25(41-33-15)9-13(27)19(39-2)17(29)21(25)35/h8-9,20-21,34-35H,3-7,10-11H2,1-2H3,(H,30,36)(H,31,37)/t20-,21-,24+,25+/m0/s1",COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)C=C1Br)O)Br,UXPNMQCEVMBCIR-KXTAGPOFSA-N,5,1.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
100329,Asterriquinone,506.6,C32H30N2O4,"InChI=1S/C32H30N2O4/c1-7-31(3,4)33-17-21(19-13-9-11-15-23(19)33)25-27(35)29(37)26(30(38)28(25)36)22-18-34(32(5,6)8-2)24-16-12-10-14-20(22)24/h7-18,35,38H,1-2H2,3-6H3",CC(C)(C=C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)C=C)O,KMHWTYMNRHJTQG-UHFFFAOYSA-N,6,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
100332,Loliolide,196.24,C11H16O3,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1",C[C@@]12C[C@H](CC(C1=CC(=O)O2)(C)C)O,XEVQXKKKAVVSMW-WRWORJQWSA-N,7,1,2,NA,NA,1,NA,2,NA,NA,154,NA,NA,77,NA,154,NA,NA,3,5
100334,Coumarin 6,350.4,C20H18N2O2S,"InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3",CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3,VBVAVBCYMYWNOU-UHFFFAOYSA-N,7,4.9,2,NA,NA,1,NA,NA,NA,NA,130,NA,NA,65,NA,NA,NA,NA,2,3
100526,N-Acetyldopamine,195.21,C10H13NO3,"InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)",CC(=O)NCCC1=CC(=C(C=C1)O)O,OFSAJYZMIPNPHE-UHFFFAOYSA-N,11,-0.7,NA,NA,NA,2,NA,5,1,NA,NA,NA,NA,151,NA,376,75,NA,3,8
100528,Arctiin,534.6,C27H34O11,"InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1",COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC,XOJVHLIYNSOZOO-SWOBOCGESA-N,8,1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
100605,Hippadine,263.25,C16H9NO3,"InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2",C1OC2=C(O1)C=C3C(=C2)C4=CC=CC5=C4N(C3=O)C=C5,DONUVZIVKLIMJU-UHFFFAOYSA-N,6,3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
100633,Karanjin,292.3,C18H12O4,"InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3",COC1=C(OC2=C(C1=O)C=CC3=C2C=CO3)C4=CC=CC=C4,LKPQNZRGGNOPPU-UHFFFAOYSA-N,11,3.8,3,NA,NA,1,NA,NA,NA,NA,238,NA,NA,79,NA,NA,NA,NA,2,4
100657,Diphenyl ditelluride,409.4,C12H10Te2,InChI=1S/C12H10Te2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)[Te][Te]C2=CC=CC=C2,VRLFOXMNTSYGMX-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,375,NA,NA,1,5
100658,Disuccinimidyl suberate,368.34,C16H20N2O8,InChI=1S/C16H20N2O8/c19-11-7-8-12(20)17(11)25-15(23)5-3-1-2-4-6-16(24)26-18-13(21)9-10-14(18)22/h1-10H2,C1CC(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O,ZWIBGKZDAWNIFC-UHFFFAOYSA-N,7,-0.1,6,NA,NA,1,NA,1,NA,NA,409,NA,NA,68,NA,68,NA,NA,3,8
100771,Obovatol,282.3,C18H18O3,"InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2",C=CCC1=CC=C(C=C1)OC2=CC(=CC(=C2O)O)CC=C,OPGPFZQBCIAFLI-UHFFFAOYSA-N,7,4.9,7,3,NA,1,NA,5,NA,NA,541,232,NA,77,NA,386,NA,NA,4,16
101122,2-Aminoheptanedioic acid,175.18,C7H13NO4,"InChI=1S/C7H13NO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H,9,10)(H,11,12)",C(CCC(=O)O)CC(C(=O)O)N,JUQLUIFNNFIIKC-UHFFFAOYSA-N,6,-2.6,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
101175,2-(1-Cyclohexenyl)cyclohexanone,178.27,C12H18O,"InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h6,11H,1-5,7-9H2",C1CCC(=CC1)C2CCCCC2=O,GVNVAWHJIKLAGL-UHFFFAOYSA-N,6,2.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
101201,"Spiro[3H-1,4-benzodiazepine-3,2'-oxirane]-2,5(1H,4H)-dione, 3'-(3-hydroxyphenyl)-4-methyl-, cis-(-)-",310.3,C17H14N2O4,"InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)",CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC(=CC=C4)O,BDDNYDPRCCDQQJ-UHFFFAOYSA-N,5,1.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
101204,trans-Dihydronarciclasine,309.27,C14H15NO7,"InChI=1S/C14H15NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h2,5-6,9-10,12,16-19H,1,3H2,(H,15,20)/t5-,6+,9-,10-,12+/m1/s1",C1[C@H]2[C@H]([C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C3=C(C4=C(C=C23)OCO4)O,SBTGHBALOCEVOR-PUZXQUAOSA-N,5,-0.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
101219,"1,2-Anthraquinone",208.21,C14H8O2,InChI=1S/C14H8O2/c15-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)14(13)16/h1-8H,C1=CC=C2C=C3C(=CC2=C1)C=CC(=O)C3=O,RGHILYZRVFRRNK-UHFFFAOYSA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
101399,2-(Formylamino)benzoic acid,165.15,C8H7NO3,"InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)",C1=CC=C(C(=C1)C(=O)O)NC=O,LLLPDUXGHXIXIW-UHFFFAOYSA-N,10,1.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
101445,Propiolamide,69.06,C3H3NO,"InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)",C#CC(=O)N,HCJTYESURSHXNB-UHFFFAOYSA-N,7,-0.4,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
101541,Pregnanediol V,320.5,C21H36O2,"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17-,18+,19+,20+,21-/m1/s1",C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O,YWYQTGBBEZQBGO-OQOYYRQQSA-N,6,5.2,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
101612,Asarinin,354.4,C20H18O6,"InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1",C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6,PEYUIKBAABKQKQ-WZBLMQSHSA-N,10,2.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,229,NA,NA,1,3
101616,Lobeline,337.5,C22H27NO2,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1",CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O,MXYUKLILVYORSK-HBMCJLEFSA-N,15,3.8,3,NA,1,4,NA,3,NA,NA,202,NA,67,269,NA,202,NA,NA,4,11
101686,Conimine,328.5,C22H36N2,"InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14-,16-,17+,18+,19-,20-,21-,22-/m0/s1",C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1,SHCHXCXYUPHKHW-QLPKIABKSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
101699,Eburnamine,296.4,C19H24N2O,"InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/t16-,18+,19-/m1/s1",CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)O,HONLKDDLTAZVQV-NZSAHSFTSA-N,4,3,3,NA,NA,NA,NA,3,NA,NA,254,NA,NA,NA,NA,254,NA,NA,2,6
101707,Berbine,235.32,C17H17N,"InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2",C1CN2CC3=CC=CC=C3CC2C4=CC=CC=C41,BRLDZKPJJNASGG-UHFFFAOYSA-N,4,3.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,2,2
101713,D-Glycero-D-ido-Heptonic acid,226.18,C7H14O8,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)",C(C(C(C(C(C(C(=O)O)O)O)O)O)O)O,KWMLJOLKUYYJFJ-UHFFFAOYSA-N,7,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
101716,Globulol,222.37,C15H26O,"InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3",CC1CCC2C1C3C(C3(C)C)CCC2(C)O,AYXPYQRXGNDJFU-UHFFFAOYSA-N,7,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
101744,(-)-Cinchonidine,294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1",C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O,KMPWYEUPVWOPIM-KODHJQJWSA-N,12,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
101746,Sesamolin,370.4,C20H18O7,"InChI=1S/C20H18O7/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)27-12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1",C1[C@H]2[C@H](CO[C@@H]2OC3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6,ZZMNWJVJUKMZJY-AFHBHXEDSA-N,8,3,3,1,NA,NA,NA,3,NA,NA,229,76,NA,NA,NA,229,NA,NA,3,7
101749,Galgravin,372.5,C22H28O5,"InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+",C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C,JLJAVUZBHSLLJL-DQEHQXCCSA-N,6,4.4,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
101761,Erythrodiol,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O,PSZDOEIIIJFCFE-OSQDELBUSA-N,9,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
101770,Zymostenol,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23-24,28H,6-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,QETLKNDKQOXZRP-XTGBIJOFSA-N,8,8,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
101771,Tetrahydrodeoxycorticosterone,334.5,C21H34O3,"InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1",C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,CYKYBWRSLLXBOW-GDYGHMJCSA-N,11,4.2,7,NA,NA,NA,NA,3,NA,NA,471,NA,NA,NA,NA,202,NA,NA,2,10
101795,Homopterocarpin,284.31,C17H16O4,"InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1",COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC,VPGIGLKLCFOWDN-YOEHRIQHSA-N,8,2.9,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
101798,Methyl alpha-D-mannopyranoside,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1",CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HOVAGTYPODGVJG-VEIUFWFVSA-N,7,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
101812,"2',3'-Cyclic AMP",329.21,C10H12N5O6P,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N,KMYWVDDIPVNLME-KQYNXXCUSA-N,5,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
101975,"L-Cysteine, S-propyl-",163.24,C6H13NO2S,"InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1",CCCSC[C@@H](C(=O)O)N,WAAGBMYUYFBZIW-YFKPBYRVSA-N,4,-1.8,5,1,NA,1,NA,2,NA,NA,410,82,NA,82,NA,164,NA,NA,4,9
102030,16alpha-Hydroxydehydroepiandrosterone,304.4,C19H28O3,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1",C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O,QQIVKFZWLZJXJT-DNKQKWOHSA-N,10,2.7,NA,1,NA,NA,NA,1,NA,NA,NA,86,NA,NA,NA,86,NA,NA,2,2
102175,N6-Methyladenosine,281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1",CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,VQAYFKKCNSOZKM-IOSLPCCCSA-N,10,-0.4,8,2,NA,6,NA,17,NA,NA,433,108,NA,325,NA,920,NA,NA,4,33
102232,Estriol tripropionate,456.6,C27H36O6,"InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1",CCC(=O)O[C@@H]1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2([C@H]1OC(=O)CC)C)C=CC(=C4)OC(=O)CC,ONMZMZJEZHMWQL-REUUDLSRSA-N,10,5.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
102553,"6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate",194.27,C12H18O2,"InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3",CC(=O)OC1CC2CC(C1=C)C2(C)C,UDBAGFUFASPUFS-UHFFFAOYSA-N,6,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102611,"Linalool, oxide",170.25,C10H18O2,"InChI=1S/C10H18O2/c1-8(2)5-4-6-10(3,11)9-7-12-9/h5,9,11H,4,6-7H2,1-3H3",CC(=CCCC(C)(C1CO1)O)C,BXOURKNXQXLKRK-UHFFFAOYSA-N,8,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
102614,"2,3-Bis(4-hydroxyphenyl)propionitrile",239.27,C15H13NO2,"InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2",C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O,GHZHWDWADLAOIQ-UHFFFAOYSA-N,11,2.9,7,1,1,2,NA,10,NA,NA,455,65,65,130,NA,650,NA,NA,5,21
102669,Phenglutarimide,288.4,C17H24N2O2,"InChI=1S/C17H24N2O2/c1-3-19(4-2)13-12-17(14-8-6-5-7-9-14)11-10-15(20)18-16(17)21/h5-9H,3-4,10-13H2,1-2H3,(H,18,20,21)",CCN(CC)CCC1(CCC(=O)NC1=O)C2=CC=CC=C2,BFMBKRQFMIILCH-UHFFFAOYSA-N,10,2.1,NA,NA,NA,NA,NA,NA,9,NA,NA,NA,NA,NA,NA,NA,768,NA,1,9
102807,2-Acetamido-5-guanidinopentanoic acid,216.24,C8H16N4O3,"InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11)",CC(=O)NC(CCCN=C(N)N)C(=O)O,SNEIUMQYRCDYCH-UHFFFAOYSA-N,5,-1.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
102848,3-Methyl-2-pyrrolidinone,99.13,C5H9NO,"InChI=1S/C5H9NO/c1-4-2-3-6-5(4)7/h4H,2-3H2,1H3,(H,6,7)",CC1CCNC1=O,AOCWQPKHSMJWPL-UHFFFAOYSA-N,6,0.2,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
102950,DL-Lanthionine,208.24,C6H12N2O4S,"InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)",C(C(C(=O)O)N)SCC(C(=O)O)N,DWPCPZJAHOETAG-UHFFFAOYSA-N,6,-6.3,2,1,NA,NA,NA,6,NA,NA,140,70,NA,NA,NA,419,NA,NA,3,9
103535,"2-[[1-(2-Amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid",607.7,C31H41N7O6,"InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)",CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O,MRXDGVXSWIXTQL-UHFFFAOYSA-N,5,1.8,2,NA,NA,1,NA,3,NA,NA,131,NA,NA,65,NA,196,NA,NA,3,6
103765,3-Hexyl-2-[3-(3-hexylbenzoxazol-2(3H)-ylidene)-1-propenyl]benzoxazol-3-ium,445.6,C29H37N2O2,"InChI=1S/C29H37N2O2/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3/q+1",CCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCC,GKLGUKVTTNJEBK-UHFFFAOYSA-N,2,9.1,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,1,4
103993,"3',5'-Dihydroxyacetophenone",152.15,C8H8O3,"InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3",CC(=O)C1=CC(=CC(=C1)O)O,WQXWIKCZNIGMAP-UHFFFAOYSA-N,8,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
104122,7-Octenyltrichlorosilane,245.6,C8H15Cl3Si,"InChI=1S/C8H15Cl3Si/c1-2-3-4-5-6-7-8-12(9,10)11/h2H,1,3-8H2",C=CCCCCCC[Si](Cl)(Cl)Cl,MFISPHKHJHQREG-UHFFFAOYSA-N,6,NULL,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
104545,(S)-5-[(4-Amino-4-carboxy-1-oxobutyl)amino]-2-nitrobenzoic acid,311.25,C12H13N3O7,"InChI=1S/C12H13N3O7/c13-8(12(19)20)2-4-10(16)14-6-1-3-9(15(21)22)7(5-6)11(17)18/h1,3,5,8H,2,4,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1",C1=CC(=C(C=C1NC(=O)CC[C@@H](C(=O)O)N)C(=O)O)[N+](=O)[O-],AHFFWTMLFDZSOF-QMMMGPOBSA-N,4,-2.8,2,NA,NA,1,NA,1,1,NA,116,NA,NA,58,NA,58,58,NA,4,5
104625,gamma-Carboxyglutamic acid,191.14,C6H9NO6,"InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1",C([C@@H](C(=O)O)N)C(C(=O)O)C(=O)O,UHBYWPGGCSDKFX-VKHMYHEASA-N,6,-3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
104739,"2-Amino-3,4,8-trimethyl-3H-imidazo[4,5-f]quinoxaline",227.27,C12H13N5,"InChI=1S/C12H13N5/c1-6-4-8-9(15-7(2)5-14-8)10-11(6)17(3)12(13)16-10/h4-5H,1-3H3,(H2,13,16)",CC1=CC2=NC=C(N=C2C3=C1N(C(=N3)N)C)C,LAZSIJHHPMHKQI-UHFFFAOYSA-N,10,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
104741,Fulvestrant,606.8,C32H47F5O3S,"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,VWUXBMIQPBEWFH-WCCTWKNTSA-N,16,9.2,35,3,NA,13,NA,39,2,NA,1687,145,NA,627,NA,1880,96,NA,5,92
104751,Bapta,476.4,C22H24N2O10,"InChI=1S/C22H24N2O10/c25-19(26)11-23(12-20(27)28)15-5-1-3-7-17(15)33-9-10-34-18-8-4-2-6-16(18)24(13-21(29)30)14-22(31)32/h1-8H,9-14H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)",C1=CC=C(C(=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)O,FTEDXVNDVHYDQW-UHFFFAOYSA-N,8,2.2,15,3,NA,5,NA,29,2,NA,820,164,NA,273,NA,1585,109,NA,5,54
104762,Mizoribine,259.22,C9H13N3O6,"InChI=1S/C9H13N3O6/c10-7(16)4-8(17)12(2-11-4)9-6(15)5(14)3(1-13)18-9/h2-3,5-6,9,13-15,17H,1H2,(H2,10,16)/t3-,5-,6-,9-/m1/s1",C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)N,HZQDCMWJEBCWBR-UUOKFMHZSA-N,13,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
104766,"(1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid",173.17,C7H11NO4,"InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1",C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N,YFYNOWXBIBKGHB-FBCQKBJTSA-N,12,-3.2,2,NA,2,3,NA,10,2,NA,128,NA,128,192,NA,641,128,NA,5,19
104772,"N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide",525.8,C34H55NO3,"InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1",CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O,BVVFOLSZMQVDKV-KXQIQQEYSA-N,9,9.1,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
104774,Desethylamiodarone,617.3,C23H25I2NO3,"InChI=1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3",CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCNCC)I,VXOKDLACQICQFA-UHFFFAOYSA-N,10,6.7,6,NA,NA,NA,NA,NA,NA,NA,373,NA,NA,NA,NA,NA,NA,NA,1,6
104781,Tert-Butylbicyclophosphorothionate,222.24,C8H15O3PS,"InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3",CC(C)(C)C12COP(=S)(OC1)OC2,VTBHBNXGFPTBJL-UHFFFAOYSA-N,10,2.6,1,NA,1,3,NA,NA,2,NA,68,NA,68,203,NA,NA,136,NA,4,7
104787,"(D-Pen2,D-Pen5)-Enkephalin",645.8,C30H39N5O7S2,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1",CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C,MCMMCRYPQBNCPH-WMIMKTLMSA-N,9,-0.6,1,1,NA,1,NA,1,NA,NA,61,61,NA,61,NA,61,NA,NA,4,4
104790,"6-Amino-2-carbazoyl-1,3-diketo-benzo[de]isoquinoline-5,8-disulfonic acid",430.4,C13H10N4O9S2,"InChI=1S/C13H10N4O9S2/c14-10-5-1-4(27(21,22)23)2-6-9(5)7(3-8(10)28(24,25)26)12(19)17(11(6)18)13(20)16-15/h1-3H,14-15H2,(H,16,20)(H,21,22,23)(H,24,25,26)",C1=C(C=C2C3=C1C(=C(C=C3C(=O)N(C2=O)C(=O)NN)S(=O)(=O)O)N)S(=O)(=O)O,BWLXPDSCKRCNGX-UHFFFAOYSA-N,1,-3.4,10,NA,NA,6,NA,9,3,NA,571,NA,NA,343,NA,514,171,NA,4,28
104794,"1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione",464.6,C29H40N2O3,"InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC,LUFAORPFSVMJIW-ZRJUGLEFSA-N,10,4,6,NA,NA,1,NA,11,NA,NA,323,NA,NA,54,NA,593,NA,NA,3,18
104802,Arginyl-glycyl-aspartic acid,346.34,C12H22N6O6,"InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1",C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N,IYMAXBFPHPZYIK-BQBZGAKWSA-N,9,-6,1,NA,NA,2,NA,5,NA,NA,53,NA,NA,106,NA,266,NA,NA,3,8
104807,2-((3-Aminopropyl)amino)ethanethiol,134.25,C5H14N2S,"InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2",C(CN)CNCCS,YHPLKWQJMAYFCN-UHFFFAOYSA-N,8,-0.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,66,NA,66,66,NA,3,3
104818,"N,N''-Sulfonylbisurea",182.16,C2H6N4O4S,"InChI=1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)",C(=O)(N)NS(=O)(=O)NC(=O)N,NRCPVGIMMWPWGT-UHFFFAOYSA-N,4,-2.5,16,26,1,18,NA,10,4,NA,720,1170,45,810,NA,450,180,NA,6,75
104820,Arsenocholine,165.09,C5H14AsO,"InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1",C[As+](C)(C)CCO,ORLOBEXOFQEWFQ-UHFFFAOYSA-N,6,NULL,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
104822,"1,4-Dihydropyridine",81.12,C5H7N,"InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2",C1C=CNC=C1,YNGDWRXWKFWCJY-UHFFFAOYSA-N,5,1.2,13,4,NA,2,NA,9,NA,NA,808,249,NA,124,NA,559,NA,NA,4,28
104824,"2-Butanol, 1-((2,3-dihydro-7-methyl-1H-inden-4-yl)oxy)-3-((1-methylethyl)amino)-, (2R,3R)-rel-",277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m1/s1",CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@@H](C)NC(C)C)O,VFIDUCMKNJIJTO-CJNGLKHVSA-N,5,3.3,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
104826,"[(1R,2R,6R,10S,11R,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate",628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1",C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-IHCAYWNCSA-N,6,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
104838,Imipenem,299.35,C12H17N3O4S,"InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1",C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O,ZSKVGTPCRGIANV-ZXFLCMHBSA-N,13,-0.7,2,1,NA,NA,NA,1,1,NA,87,43,NA,NA,NA,43,43,NA,4,5
104841,N-(2-((8-(Bis(carboxymethyl)amino)-6-methoxy-2-quinolinyl)methoxy)-4-methylphenyl)-N-(carboxymethyl)glycine,541.5,C26H27N3O10,"InChI=1S/C26H27N3O10/c1-15-3-6-19(28(10-22(30)31)11-23(32)33)21(7-15)39-14-17-5-4-16-8-18(38-2)9-20(26(16)27-17)29(12-24(34)35)13-25(36)37/h3-9H,10-14H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)(H,36,37)",CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCC2=NC3=C(C=C(C=C3C=C2)OC)N(CC(=O)O)CC(=O)O,XCBWMEWFFNUFLV-UHFFFAOYSA-N,5,2.7,4,NA,NA,NA,NA,1,NA,NA,253,NA,NA,NA,NA,63,NA,NA,2,5
104842,7-Ethyl-10-hydroxycamptothecin,392.4,C22H20N2O5,"InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1",CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O,FJHBVJOVLFPMQE-QFIPXVFZSA-N,13,1.4,2,NA,NA,NA,NA,1,NA,NA,104,NA,NA,NA,NA,52,NA,NA,2,3
104845,Alfaxalone,332.5,C21H32O3,"InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,DUHUCHOQIDJXAT-OLVMNOGESA-N,13,3.2,NA,1,NA,NA,NA,1,NA,NA,NA,62,NA,NA,NA,62,NA,NA,2,2
104850,Rimonabant,463.8,C22H21Cl3N4O,"InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)",CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl,JZCPYUJPEARBJL-UHFFFAOYSA-N,15,6.5,11,1,10,27,2,41,10,NA,566,51,514,1389,103,2109,514,NA,7,102
104856,4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol,209.24,C10H15N3O2,"InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3",CN(CCCC(C1=CN=CC=C1)O)N=O,OGRXKBUCZFFSTL-UHFFFAOYSA-N,8,0.7,1,NA,NA,NA,NA,1,1,NA,64,NA,NA,NA,NA,64,64,NA,3,3
104858,S-Nitrosoglutathione,336.32,C10H16N4O7S,"InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m0/s1",C(CC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,HYHSBSXUHZOYLX-WDSKDSINSA-N,13,-4.8,8,2,3,4,NA,29,3,NA,451,113,169,225,NA,1634,169,NA,6,49
104865,Bosentan,551.6,C27H29N5O6S,"InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)",CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC,GJPICJJJRGTNOD-UHFFFAOYSA-N,14,3.8,4,5,NA,NA,NA,4,NA,NA,205,257,NA,NA,NA,205,NA,NA,3,13
104872,"(5s)-6,6-Dimethyl-5-[(6r)-8-Oxo-6,8-Dihydrofuro[3,4-E][1,3]benzodioxol-6-Yl]-5,6,7,8-Tetrahydro[1,3]dioxolo[4,5-G]isoquinolin-6-Ium",382.4,C21H20NO6,"InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1",C[N+]1(CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C,WDIQXKYUSINZME-RBUKOAKNSA-N,5,2.6,1,NA,1,NA,NA,3,NA,NA,79,NA,62,NA,NA,185,NA,NA,3,5
104881,3-Hydroxypregnan-20-one,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15?,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C,AURFZBICLPNKBZ-SRJHXTLLSA-N,7,4.9,60,8,NA,14,NA,68,1,NA,3306,441,NA,771,NA,3747,55,NA,5,151
104885,"2-Phenoxy-4H-1,3,2-benzodioxaphosphorin 2-oxide",262.2,C13H11O4P,"InChI=1S/C13H11O4P/c14-18(16-12-7-2-1-3-8-12)15-10-11-6-4-5-9-13(11)17-18/h1-9H,10H2",C1C2=CC=CC=C2OP(=O)(O1)OC3=CC=CC=C3,BXVSAYBZSGIURM-UHFFFAOYSA-N,8,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
104888,alpha-Artemether,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15-,16-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-CNNNLJIRSA-N,11,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
104895,"2-[(1r,2r,5r)-5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol",376.6,C24H40O3,"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1",CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2C[C@@H](CC[C@H]2CCCO)O)O,YNZFFALZMRAPHQ-SYYKKAFVSA-N,10,6.1,7,NA,7,5,NA,13,NA,NA,419,NA,419,299,NA,778,NA,NA,4,32
104896,2-Propyl-4-pentenoic acid,142.2,C8H14O2,"InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)",CCCC(CC=C)C(=O)O,UMYDNZXEHYSVFY-UHFFFAOYSA-N,11,2.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
104901,6-Acryloyl-2-dimethylaminonaphthalene,225.28,C15H15NO,"InChI=1S/C15H15NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h4-10H,1H2,2-3H3",CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C,HMWAJFNEGAJETK-UHFFFAOYSA-N,6,3.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
104903,Tirilazad,624.9,C38H52N6O2,"InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@H]1C(=O)CN5CCN(CC5)C6=NC(=NC(=C6)N7CCCC7)N8CCCC8)C)C,RBKASMJPSJDQKY-RBFSKHHSSA-N,9,5.9,3,NA,1,9,NA,8,2,NA,194,NA,65,581,NA,517,129,NA,5,23
104904,Ecgonine methyl ester,199.25,C10H17NO3,"InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC,QIQNNBXHAYSQRY-UYXSQOIJSA-N,8,0.6,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
104913,Diacetyldichlorofluorescein,485.3,C24H14Cl2O7,"InChI=1S/C24H14Cl2O7/c1-11(27)30-21-9-19-15(7-17(21)25)24(14-6-4-3-5-13(14)23(29)33-24)16-8-18(26)22(31-12(2)28)10-20(16)32-19/h3-10H,1-2H3",CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=CC=CC=C5C(=O)O4)Cl)OC(=O)C)Cl,VQVUBYASAICPFU-UHFFFAOYSA-N,6,4.9,42,5,NA,41,NA,107,6,NA,2136,254,NA,2085,NA,5442,305,NA,5,201
104930,Trimethylarsine oxide,136.02,C3H9AsO,"InChI=1S/C3H9AsO/c1-4(2,3)5/h1-3H3",C[As](=O)(C)C,JWOWJQPAYGEFFK-UHFFFAOYSA-N,8,NULL,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
104934,"(8S,10S,13S,14S,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one",610.8,C37H50N6O2,"InChI=1S/C37H50N6O2/c1-36-13-11-27(44)23-26(36)7-8-28-29-9-10-31(37(29,2)14-12-30(28)36)32(45)25-40-19-21-42(22-20-40)34-24-33(41-15-3-4-16-41)38-35(39-34)43-17-5-6-18-43/h11-13,23-24,28-29,31H,3-10,14-22,25H2,1-2H3/t28-,29-,31+,36-,37-/m0/s1",C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2C(=O)CN4CCN(CC4)C5=NC(=NC(=C5)N6CCCC6)N7CCCC7)CCC8=CC(=O)C=C[C@@]83C,LBGLGTAQLROFTM-IVXSZDMTSA-N,8,5.5,NA,NA,NA,2,NA,6,3,NA,NA,NA,NA,140,NA,403,210,NA,3,11
104943,2-(Diphenylmethyl)-N-((2-methoxyphenyl)methyl)-1-azabicyclo(2.2.2)octan-3-amine,412.6,C28H32N2O,"InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1",COC1=CC=CC=C1CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5,FLNYLINBEZROPL-NSOVKSMOSA-N,11,5.4,1,NA,1,1,NA,1,NA,NA,65,NA,65,65,NA,65,NA,NA,4,4
104946,Lilly 117018,459.6,C27H25NO4S,"InChI=1S/C27H25NO4S/c29-20-7-3-19(4-8-20)27-25(23-12-9-21(30)17-24(23)33-27)26(31)18-5-10-22(11-6-18)32-16-15-28-13-1-2-14-28/h3-12,17,29-30H,1-2,13-16H2",C1CCN(C1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O,JLERVPBPJHKRBJ-UHFFFAOYSA-N,9,5.7,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
104954,"2-Hydroxyamino-1-methyl-6-phenylimidazo(4,5-b)pyridine",240.26,C13H12N4O,"InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16)",CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1NO,DCVWQAGUQFBCTF-UHFFFAOYSA-N,8,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,71,NA,71,NA,NA,2,2
104956,SKF-96365 free base,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3",COC1=CC=C(C=C1)CCCOC(CN2C=CN=C2)C3=CC=C(C=C3)OC,HLMBXBGDBBCYII-UHFFFAOYSA-N,8,3.6,6,NA,1,4,NA,3,NA,NA,370,NA,62,247,NA,185,NA,NA,4,14
104963,N-Methyl-N-nitrosoguanidine,102.1,C2H6N4O,"InChI=1S/C2H6N4O/c1-6(5-7)2(3)4/h1H3,(H3,3,4)",CN(C(=N)N)N=O,NUKQEEMKQGMUQH-UHFFFAOYSA-N,4,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
104972,Norverapamil,440.6,C26H36N2O4,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3",CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,UPKQNCPKPOLASS-UHFFFAOYSA-N,11,3.3,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
104973,Chlorethylclonidine,335.7,C13H17Cl3N4,"InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)",CN(CCCl)CC1=CC(=C(C(=C1)Cl)NC2=NCCN2)Cl,XFDVJGKSQRUEEM-UHFFFAOYSA-N,9,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
104974,Saredutant,552.5,C31H35Cl2N3O2,"InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1",CC(=O)NC1(CCN(CC1)CC[C@H](CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4,PGKXDIMONUAMFR-AREMUKBSSA-N,13,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
104978,Fluo-3,769.5,C36H30Cl2N2O13,"InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)",CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O,OZLGRUXZXMRXGP-UHFFFAOYSA-N,8,5,5,NA,NA,3,NA,9,NA,NA,288,NA,NA,173,NA,518,NA,NA,3,17
104983,Laurdan,353.5,C24H35NO,"InChI=1S/C24H35NO/c1-4-5-6-7-8-9-10-11-12-13-24(26)22-15-14-21-19-23(25(2)3)17-16-20(21)18-22/h14-19H,4-13H2,1-3H3",CCCCCCCCCCCC(=O)C1=CC2=C(C=C1)C=C(C=C2)N(C)C,JHDGGIDITFLRJY-UHFFFAOYSA-N,5,8.1,6,1,1,2,NA,4,NA,NA,414,69,69,138,NA,276,NA,NA,5,14
104993,"4H-1,3,2-Benzodioxaphosphorin, 2-(2-methylphenoxy)-, 2-oxide",276.22,C14H13O4P,"InChI=1S/C14H13O4P/c1-11-6-2-4-8-13(11)17-19(15)16-10-12-7-3-5-9-14(12)18-19/h2-9H,10H2,1H3",CC1=CC=CC=C1OP2(=O)OCC3=CC=CC=C3O2,LKQSEFCGKYFESN-UHFFFAOYSA-N,6,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
104994,"1,N6-Ethenoadenine",159.15,C7H5N5,"InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)",C1=CN2C=NC3=C(C2=N1)NC=N3,OGVOXGPIHFKUGM-UHFFFAOYSA-N,7,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
104999,"Methyl 6,7-dimethoxy-4-ethyl-beta-carboline-3-carboxylate",314.34,C17H18N2O4,"InChI=1S/C17H18N2O4/c1-5-9-15-10-6-13(21-2)14(22-3)7-11(10)19-12(15)8-18-16(9)17(20)23-4/h6-8,19H,5H2,1-4H3",CCC1=C2C3=CC(=C(C=C3NC2=CN=C1C(=O)OC)OC)OC,GADIKQPUNWAMEB-UHFFFAOYSA-N,10,3.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
105007,7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid,498.5,C27H30O9,"InChI=1S/C27H30O9/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33)",CCCC1=C(C=CC(=C1O)C(=O)C)OCC(COC2=C(C3=C(C=C2)C(=O)C=C(O3)C(=O)O)CCC)O,LMQBMWHHGVZWMR-UHFFFAOYSA-N,9,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
105008,Paxilline,435.6,C27H33NO4,"InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1",C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O,ACNHBCIZLNNLRS-UBGQALKQSA-N,12,3.5,9,NA,1,1,NA,15,NA,NA,453,NA,50,50,NA,755,NA,NA,4,26
105014,Cyclo[DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Phe],783.9,C45H57N3O9,"InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3",CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C,GYSCAQFHASJXRS-UHFFFAOYSA-N,6,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
105021,"Fructose-2,6-diphosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O,YXWOAJXNVLXPMU-ZXXMMSQZSA-N,7,-5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,1,2
105024,L-Selenomethionine,196.12,C5H11NO2Se,"InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",C[Se]CC[C@@H](C(=O)O)N,RJFAYQIBOAGBLC-BYPYZUCNSA-N,12,NULL,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
105026,Carbon-13,17.035,CH4,InChI=1S/CH4/h1H4/i1+1,[13CH4],VNWKTOKETHGBQD-OUBTZVSYSA-N,5,0.6,2,NA,NA,NA,NA,3,NA,NA,126,NA,NA,NA,NA,190,NA,NA,2,5
105031,CID 105031,384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)",CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-UHFFFAOYSA-N,13,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
105032,Dihydrorhodamine 123,346.4,C21H18N2O3,"InChI=1S/C21H18N2O3/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20H,22-23H2,1H3",COC(=O)C1=CC=CC=C1C2C3=C(C=C(C=C3)N)OC4=C2C=CC(=C4)N,FNEZBBILNYNQGC-UHFFFAOYSA-N,4,3.4,6,1,1,6,NA,15,1,NA,359,60,60,359,NA,896,60,NA,6,30
105035,Nitrosourea,89.05,CH3N3O2,"InChI=1S/CH3N3O2/c2-1(5)3-4-6/h(H3,2,3,5,6)",C(=O)(N)NN=O,OSTGTTZJOCZWJG-UHFFFAOYSA-N,5,-0.8,6,3,NA,NA,NA,1,1,NA,337,168,NA,NA,NA,56,56,NA,4,11
105039,"3,4-Methylenedioxy-N-ethylamphetamine",207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3",CCNC(C)CC1=CC2=C(C=C1)OCO2,PVXVWWANJIWJOO-UHFFFAOYSA-N,13,2.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,139,NA,NA,2,3
105044,[Des-Arg9]-BRADYKININ,904,C44H61N11O10,"InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/t29-,30-,31-,32-,33-,34-,35-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O,VCEHWDBVPZFHAG-POFDKVPJSA-N,8,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
105056,"Methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate",277.33,C16H20FNO2,"InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)F)C(=O)OC,QUSLQENMLDRCTO-YJNKXOJESA-N,10,2.7,6,5,4,51,NA,9,18,3,410,342,274,3488,NA,615,1231,205,7,96
105059,"S-(1,1,2,2-Tetrafluoroethyl)-L-cysteine",221.18,C5H7F4NO2S,"InChI=1S/C5H7F4NO2S/c6-4(7)5(8,9)13-1-2(10)3(11)12/h2,4H,1,10H2,(H,11,12)/t2-/m0/s1",C([C@@H](C(=O)O)N)SC(C(F)F)(F)F,YDRYQBCOLJPFFX-REOHCLBHSA-N,6,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
105060,2-(4-(Bis(carboxymethyl)amino)-3-(2-(2-(bis(carboxymethyl)amino)-5-methylphenoxy)ethoxy)phenyl)-1H-indole-6-carboxylic acid,649.6,C32H31N3O12,"InChI=1S/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)",CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=CC4=C(N3)C=C(C=C4)C(=O)O)N(CC(=O)O)CC(=O)O,AMHAQOBUZCQMHN-UHFFFAOYSA-N,5,3.9,2,NA,NA,1,NA,5,NA,NA,118,NA,NA,59,NA,295,NA,NA,3,8
105066,Ethyl apovincaminate,350.5,C22H26N2O2,"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m0/s1",CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,DDNCQMVWWZOMLN-RBBKRZOGSA-N,8,4.1,1,2,NA,NA,NA,NA,NA,NA,81,161,NA,NA,NA,NA,NA,NA,2,3
105069,(+)-Pyridinoline,429.4,C18H29N4O8,"InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/p+1/t10-,12+,13+,14+/m1/s1",C1=C(C(=C(C=[N+]1C[C@@H](CC[C@@H](C(=O)O)N)O)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N,LCYXYLLJXMAEMT-SAXRGWBVSA-O,1,-9.2,3,NA,NA,1,NA,2,NA,NA,162,NA,NA,54,NA,108,NA,NA,3,6
105074,Pregnenolone sulfate,396.5,C21H32O5S,"InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15-,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C,DIJBBUIOWGGQOP-QGVNFLHTSA-N,11,3.8,14,4,NA,NA,NA,9,NA,NA,889,254,NA,NA,NA,572,NA,NA,3,27
105084,"(1S,3R)-3-(6-Chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane",208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10?/m0/s1",C1CC2[C@H](C[C@H]1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-QIIDTADFSA-N,3,2.2,42,9,NA,19,NA,23,2,5,2689,576,NA,1216,NA,1473,128,320,6,100
105085,"3,4-Dihydroxypyridine",111.1,C5H5NO2,"InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)",C1=CNC=C(C1=O)O,ZCUUVWCJGRQCMZ-UHFFFAOYSA-N,8,0,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
105089,beta-N-Methylamino-L-alanine,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1",CNC[C@@H](C(=O)O)N,UJVHVMNGOZXSOZ-VKHMYHEASA-N,8,-3.8,59,71,3,25,1,164,62,1,3728,4486,190,1580,63,10363,3918,63,8,386
105091,Methyl 2-(6-(bis(2-methoxy-2-oxoethyl)amino)-5-(2-(2-(bis(2-methoxy-2-oxoethyl)amino)-5-methoxyphenoxy)ethoxy)-2-benzofuranyl)-5-oxazolecarboxylate,711.7,C34H37N3O14,"InChI=1S/C34H37N3O14/c1-20-7-8-22(36(16-29(38)43-2)17-30(39)44-3)25(11-20)48-9-10-49-26-12-21-13-27(33-35-15-28(51-33)34(42)47-6)50-24(21)14-23(26)37(18-31(40)45-4)19-32(41)46-5/h7-8,11-15H,9-10,16-19H2,1-6H3",CC1=CC(=C(C=C1)N(CC(=O)OC)CC(=O)OC)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OC)N(CC(=O)OC)CC(=O)OC,DZNKOAWEHDKBEP-UHFFFAOYSA-N,5,4.6,2,NA,NA,1,NA,3,NA,NA,148,NA,NA,74,NA,222,NA,NA,3,6
105100,12-Deoxyphorbolphenylacetate,466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3/t17-,20+,21-,23?,26-,27+,28-/m1/s1",C[C@@H]1C[C@@]2(C(C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)CC5=CC=CC=C5,JAMGGIDPOXFRAM-RFYIAXDNSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
105104,"n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide",356.5,C22H32N2O2,"InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1",CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4,PGZRDDYTKFZSFR-ONTIZHBOSA-N,10,3,4,NA,NA,1,NA,1,1,NA,258,NA,NA,65,NA,65,65,NA,4,7
105116,"1,N6-Ethenodeoxyadenosine",275.26,C12H13N5O3,"InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9?/m0/s1",C1[C@@H]([C@H](OC1N2C=NC3=C2N=CN4C3=NC=C4)CO)O,XQQIMTUYVDUWKJ-ZQTLJVIJSA-N,5,0.7,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,362,NA,NA,1,5
105125,Gadobenate dimeglumine,513.5,C22H31N3O11,"InChI=1S/C22H31N3O11/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)",C1=CC=C(C=C1)COCC(C(=O)O)N(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,OEIYJWYTUDFZBH-UHFFFAOYSA-N,13,-7.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
107475,Val-val,216.28,C10H20N2O3,"InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)N,KRNYOVHEKOBTEF-YUMQZZPRSA-N,7,-2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
107499,"1,4,6-Androstatrien-3-one-17beta-ol",284.4,C19H24O2,"InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-17,21H,5-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)C=C[C@]34C,WGFQJPRCLLMHRT-DYKIIFRCSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
107526,D(+)-Glucose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O,GZCGUPFRVQAUEE-SLPGGIOYSA-N,15,-2.9,7,2,1,1,NA,6,1,NA,372,106,53,53,NA,319,53,NA,6,18
107640,Delartine,682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21?,22+,24-,25-,27+,28-,29+,30-,33?,34?,35+,36?,37?/m0/s1",CCN1CC2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C,XLTANAWLDBYGFU-SAWFIOPFSA-N,5,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
107646,"N-[3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide",291.72,C8H10ClN5O3S,"InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3",CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl,NWWZPOKUUAIXIW-UHFFFAOYSA-N,12,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
107647,Fluorocitric acid,210.11,C6H7FO7,"InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)",C(C(=O)O)C(C(C(=O)O)F)(C(=O)O)O,DGXLYHAWEBCTRU-UHFFFAOYSA-N,6,-1.5,2,NA,NA,3,NA,5,NA,NA,130,NA,NA,195,NA,326,NA,NA,3,10
107666,n-Methyl-n-nitro-nitrosoguanidine,147.09,C2H5N5O3,"InChI=1S/C2H5N5O3/c1-6(7(9)10)2(3)4-5-8/h1H3,(H2,3,4,8)",CN(C(=NN=O)N)[N+](=O)[O-],UKIDUMMXBQMTKO-UHFFFAOYSA-N,3,-0.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
107671,"3-[3-(3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholan-24-ylamino)propyldimethylaminio]-1-propanesulfonic acid",615.9,C32H59N2O7S,"InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1",C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,UMCMPZBLKLEWAF-BCTGSCMUSA-O,6,3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
107682,"[3-[Hydroxy-[2-(1,3-thiazol-3-ium-3-yl)ethoxy]phosphoryl]oxy-2-methoxypropyl] N-octadecylcarbamate",593.8,C28H54N2O7PS,"InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33)/p+1",CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(O)OCC[N+]1=CSC=C1)OC,NMHKTASGTFXJPL-UHFFFAOYSA-O,1,8.2,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,1,1
107683,Pentoxyresorufin,283.32,C17H17NO3,"InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3",CCCCCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2,ZPSOKQFFOYYPKC-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,NA,1,NA,64,NA,NA,NA,NA,NA,64,NA,2,2
107686,"7,7-Diphenyl-2-(1-imino-2-(2-methoxyphenyl)ethyl)perhydroisoindol-4-one",438.6,C29H30N2O2,"InChI=1S/C29H30N2O2/c1-33-27-15-9-8-10-21(27)18-28(30)31-19-24-25(20-31)29(17-16-26(24)32,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-25,30H,16-20H2,1H3/t24-,25+/m0/s1",COC1=CC=CC=C1CC(=N)N2C[C@H]3[C@@H](C2)C(CCC3=O)(C4=CC=CC=C4)C5=CC=CC=C5,VWBOQFANCXZMAU-LOSJGSFVSA-N,9,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
107689,L-Lactic acid,90.08,C3H6O3,"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1",C[C@@H](C(=O)O)O,JVTAAEKCZFNVCJ-REOHCLBHSA-N,14,-0.7,13,2,NA,3,NA,16,NA,NA,636,113,NA,168,NA,783,NA,NA,4,34
107697,DL-Bremazocine,315.4,C20H29NO2,"InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20?/m1/s1",CCC12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O,ZDXGFIXMPOUDFF-DIAVIDTQSA-N,8,3.9,1,2,NA,NA,NA,NA,NA,NA,71,141,NA,NA,NA,NA,NA,NA,2,3
107699,3-Aminopropyl(diethoxymethyl)phosphinic acid,225.22,C8H20NO4P,"InChI=1S/C8H20NO4P/c1-3-12-8(13-4-2)14(10,11)7-5-6-9/h8H,3-7,9H2,1-2H3,(H,10,11)",CCOC(OCC)P(=O)(CCCN)O,QIIVUOWTHWIXFO-UHFFFAOYSA-N,9,-3.3,4,1,NA,2,NA,NA,NA,NA,253,63,NA,127,NA,NA,NA,NA,3,7
107702,Altertoxin II,350.3,C20H14O6,"InChI=1S/C20H14O6/c21-9-4-2-8-7-1-3-10(22)14-12(7)16(18-19(26-18)17(14)24)20(25)6-5-11(23)13(9)15(8)20/h1-4,16,18-19,21-22,25H,5-6H2",C1CC2(C3C4C(O4)C(=O)C5=C(C=CC(=C35)C6=C2C(=C(C=C6)O)C1=O)O)O,UBVHBTLDPUYTDO-UHFFFAOYSA-N,8,1.9,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
107704,beta-Carboline-3-carboxylic acid methyl ester,226.23,C13H10N2O2,"InChI=1S/C13H10N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-7,15H,1H3",COC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2,UKHFPVCOXBJPIN-UHFFFAOYSA-N,11,3.4,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
107712,DL-Homocysteine thiolactone,117.17,C4H7NOS,"InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2",C1CSC(=O)C1N,KIWQWJKWBHZMDT-UHFFFAOYSA-N,9,-0.1,3,NA,NA,NA,NA,4,NA,NA,229,NA,NA,NA,NA,305,NA,NA,2,7
107715,Dihydroergocristine,611.7,C35H41N5O5,"InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1",CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C,DEQITUUQPICUMR-HJPBWRTMSA-N,14,3.3,6,5,NA,2,NA,NA,NA,NA,418,348,NA,139,NA,NA,NA,NA,3,13
107720,Indoxacarb,527.8,C22H17ClF3N3O7,"InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1",COC(=O)[C@]12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl,VBCVPMMZEGZULK-NRFANRHFSA-N,14,4.8,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
107722,7alpha-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C,OYXZMSRRJOYLLO-RVOWOUOISA-N,11,7.4,6,3,NA,1,NA,2,NA,NA,420,210,NA,70,NA,140,NA,NA,4,12
107730,2-Fluoro-5-hydroxy-L-tyrosine,215.18,C9H10FNO4,"InChI=1S/C9H10FNO4/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15/h2-3,6,12-13H,1,11H2,(H,14,15)/t6-/m0/s1",C1=C(C(=CC(=C1O)O)F)C[C@@H](C(=O)O)N,PAXWQORCRCBOCU-LURJTMIESA-N,5,-2,2,10,2,88,6,7,58,4,137,683,137,6006,410,478,3959,273,8,177
107737,Inositol 1-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m1/s1",[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O,INAPMGSXUVUWAF-GCVPSNMTSA-N,7,-4.8,24,1,7,5,NA,14,NA,NA,1244,52,363,259,NA,726,NA,NA,5,51
107739,CID 107739,218.27,C10H20NO4,"InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1",CCC(=O)OC(CC(=O)O)C[N+](C)(C)C,UFAHZIUFPNSHSL-UHFFFAOYSA-O,11,0.2,3,3,NA,1,NA,6,NA,NA,182,182,NA,61,NA,364,NA,NA,4,13
107751,Racecadotril,385.5,C21H23NO4S,"InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)",CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2,ODUOJXZPIYUATO-UHFFFAOYSA-N,12,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
107757,[3-[Acetyl-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamoyl]oxy-2-methoxypropyl] N-octadecylcarbamate,606.9,C34H60N3O6,"InChI=1S/C34H59N3O6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-33(39)42-28-32(41-4)29-43-34(40)37(30(3)38)27-31-24-21-23-26-36(31)6-2/h21,23-24,26,32H,5-20,22,25,27-29H2,1-4H3/p+1",CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C)OC,LSUANMYXNFBGDT-UHFFFAOYSA-O,5,9.3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
107758,"Inositol 1,3,4,5-tetrakisphosphate",500.08,C6H16O18P4,"InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1",[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O,CIPFCGZLFXVXBG-FTSGZOCFSA-N,9,-8.1,5,1,NA,NA,NA,1,NA,NA,344,69,NA,NA,NA,69,NA,NA,3,7
107760,"Fenpyroximate (Z,E)",421.5,C24H27N3O4,"InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3",CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,YYJNOYZRYGDPNH-UHFFFAOYSA-N,11,4.9,NA,NA,NA,3,NA,NA,3,NA,NA,NA,NA,231,NA,NA,231,NA,2,6
107767,Dimyristoylphosphatidylglycerol,666.9,C34H67O10P,"InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)",CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC,BPHQZTVXXXJVHI-UHFFFAOYSA-N,6,10,5,NA,NA,1,NA,3,NA,NA,345,NA,NA,69,NA,207,NA,NA,3,9
107769,"3,N(4)-Ethenodeoxycytidine",251.24,C11H13N3O4,"InChI=1S/C11H13N3O4/c15-6-8-7(16)5-10(18-8)14-3-1-9-12-2-4-13(9)11(14)17/h1-4,7-8,10,15-16H,5-6H2/t7-,8+,10+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC3=NC=CN3C2=O)CO)O,UFLBVEMEAYZXKY-QXFUBDJGSA-N,4,-0.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,234,NA,NA,1,3
107770,DSSTox_GSID_45962,284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14?,15-/m1/s1",C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)O)C,BJDCWCLMFKKGEE-KWWHLYHASA-N,10,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
107771,Pyronaridine,518,C29H32ClN5O2,"InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)",COC1=NC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NC4=CC(=C(C(=C4)CN5CCCC5)O)CN6CCCC6,DJUFPMUQJKWIJB-UHFFFAOYSA-N,10,5.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,1,1
107775,Arg-gly-asp-ser,433.42,C15H27N7O8,"InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8-,9-/m0/s1",C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N,NNRFRJQMBSBXGO-CIUDSAMLSA-N,8,-7.3,3,1,NA,NA,NA,3,NA,NA,179,60,NA,NA,NA,179,NA,NA,3,7
107777,Fusarochromanone,292.33,C15H20N2O4,"InChI=1S/C15H20N2O4/c1-15(2)6-11(20)13-12(21-15)4-3-9(14(13)17)10(19)5-8(16)7-18/h3-4,8,18H,5-7,16-17H2,1-2H3",CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C,COSICWYFCAPPJB-UHFFFAOYSA-N,6,-0.1,NA,2,NA,2,NA,9,NA,1,NA,155,NA,155,NA,696,NA,77,4,14
107778,Dexanabinol,386.6,C25H38O3,"InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1",CCCCCCC(C)(C)C1=CC(=C2[C@H]3CC(=CC[C@@H]3C(OC2=C1)(C)C)CO)O,SSQJFGMEZBFMNV-PMACEKPBSA-N,13,6.4,5,1,2,5,NA,7,NA,NA,363,73,145,363,NA,508,NA,NA,5,20
107780,"2'-Methyl-4'-(5-methyl-(1,2,4)-oxadiazol-3-yl)biphenyl-4-carboxylic acid (4-methoxy-3-(4-methylpiperazin-1-yl)phenyl)amide",497.6,C29H31N5O3,"InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)",CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C,YDBCEBYHYKAFRX-UHFFFAOYSA-N,10,4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
107782,Betamethasone phosphate,472.4,C22H30FO8P,"InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)(O)O)O)C)O)F)C,VQODGRNSFPNSQE-DVTGEIKXSA-N,12,0.1,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
107793,Saikosaponin D,781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,KYWSCMDFVARMPN-LCSVLAELSA-N,9,2.5,3,NA,NA,1,NA,2,NA,NA,204,NA,NA,68,NA,136,NA,NA,3,6
107794,"2,4,5-Trihydroxyphenylalanine",213.19,C9H11NO5,"InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11-13H,1,10H2,(H,14,15)",C1=C(C(=CC(=C1O)O)O)CC(C(=O)O)N,YLKRUSPZOTYMAT-UHFFFAOYSA-N,7,-2.5,NA,NA,2,8,1,8,2,NA,NA,NA,147,589,74,589,147,NA,5,21
107795,Miserotoxin,267.23,C9H17NO8,"InChI=1S/C9H17NO8/c11-4-5-6(12)7(13)8(14)9(18-5)17-3-1-2-10(15)16/h5-9,11-14H,1-4H2/t5-,6-,7+,8-,9-/m1/s1",C(C[N+](=O)[O-])CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,JDJSHLXEHWCLEP-SYHAXYEDSA-N,5,-2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,1,1
107807,Perindopril,368.5,C19H32N2O5,"InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1",CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O,IPVQLZZIHOAWMC-QXKUPLGCSA-N,13,0.9,21,31,1,6,NA,11,NA,NA,1096,1618,52,313,NA,574,NA,NA,5,70
107812,Hypotaurine,109.15,C2H7NO2S,"InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)",C(CS(=O)O)N,VVIUBCNYACGLLV-UHFFFAOYSA-N,12,-1.5,4,NA,3,3,NA,5,NA,NA,253,NA,190,190,NA,316,NA,NA,4,15
107823,"L-Pyroglutamyl-L-histidyl-3,3-dimethylprolinamide",390.4,C18H26N6O4,"InChI=1S/C18H26N6O4/c1-18(2)5-6-24(14(18)15(19)26)17(28)12(7-10-8-20-9-21-10)23-16(27)11-3-4-13(25)22-11/h8-9,11-12,14H,3-7H2,1-2H3,(H2,19,26)(H,20,21)(H,22,25)(H,23,27)/t11-,12-,14+/m0/s1",CC1(CCN([C@@H]1C(=O)N)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C,ZEQAPQNFHVYDEL-SGMGOOAPSA-N,5,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
107830,"1,4,7-Tris(carboxymethyl)-1,4,7,10-tetraazacyclododecane",346.38,C14H26N4O6,"InChI=1S/C14H26N4O6/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24)",C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O,HHLZCENAOIROSL-UHFFFAOYSA-N,6,-8.4,2,NA,NA,NA,NA,1,NA,NA,137,NA,NA,NA,NA,69,NA,NA,2,3
107838,Tryptoline,172.23,C11H12N2,"InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2",C1CNCC2=C1C3=CC=CC=C3N2,CFTOTSJVQRFXOF-UHFFFAOYSA-N,11,1.5,5,NA,NA,7,NA,4,2,NA,349,NA,NA,488,NA,279,139,NA,4,18
107847,Dslet,686.8,C33H46N6O10,"InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/t19-,23+,24+,25+,26-,28+/m1/s1",C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O,PKSODCLCMBUCPW-LVNBQDLPSA-N,10,-3,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
107848,Geniposide,388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17+/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,IBFYXTRXDNAPMM-BVTMAQQCSA-N,8,-2.3,38,8,NA,8,NA,16,NA,NA,2299,484,NA,484,NA,968,NA,NA,4,70
107854,Phorbol-12-myristate,574.8,C34H54O7,"InChI=1S/C34H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)41-30-23(3)33(39)25(28-31(4,5)34(28,30)40)19-24(21-35)20-32(38)26(33)18-22(2)29(32)37/h18-19,23,25-26,28,30,35,38-40H,6-17,20-21H2,1-5H3/t23-,25+,26-,28-,30-,32-,33-,34-/m1/s1",CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)O)O)C,XLCISDOVNFLSGO-VONOSFMSSA-N,6,6,5,NA,NA,2,NA,1,NA,NA,307,NA,NA,123,NA,61,NA,NA,3,8
107863,Destruxin E,593.7,C29H47N5O8,"InChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)",CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC3CO3)C)C)C(C)C)C,NIAYGGCQOYIHAF-UHFFFAOYSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
107867,Otenzepad,421.5,C24H31N5O2,"InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)",CCN(CC)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,UBRKDAVQCKZSPO-UHFFFAOYSA-N,13,2,12,4,NA,3,NA,1,NA,NA,780,260,NA,195,NA,65,NA,NA,4,20
107870,"1,N(2)-Propanodeoxyguanosine",307.31,C13H17N5O4,"InChI=1S/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/t7-,8+,9+/m0/s1",C1CNC2=NC3=C(C(=O)N2C1)N=CN3[C@H]4C[C@@H]([C@H](O4)CO)O,HGYWFMCWAWUWRE-DJLDLDEBSA-N,5,-1,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,NA,NA,NA,NA,NA,1,2
107876,Procyanidin,594.5,C30H26O13,"InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2",C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4(C(C(C5=C(C=C(C=C5O4)O)O)O)O)C6=CC(=C(C=C6)O)O,HGVVOUNEGQIPMS-UHFFFAOYSA-N,7,2,11,1,NA,6,NA,23,NA,NA,628,57,NA,343,NA,1313,NA,NA,4,41
107878,Anhydrotetrodotoxin,301.25,C11H15N3O7,"InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3-,4?,5+,6?,7+,9+,10-,11+/m1/s1",C([C@]1([C@@H]2[C@H]([C@@]34[C@H]5[C@@](O2)(OC1C3C(O5)N=C(N4)N)O)O)O)O,STNXQECXKDMLJK-NLWUVLGBSA-N,6,-4.9,1,NA,1,NA,NA,1,NA,NA,82,NA,82,NA,NA,82,NA,NA,3,3
107883,Dihydrokainic acid,215.25,C10H17NO4,"InChI=1S/C10H17NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h5-7,9,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1",CC(C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O,JQPDCKOQOOQUSC-OOZYFLPDSA-N,9,-1.7,4,1,2,4,NA,7,NA,1,269,69,134,269,NA,470,NA,69,6,19
107896,Gabazine,287.31,C15H17N3O3,"InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)",COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O,ACVGNKYJVGNLIL-UHFFFAOYSA-N,9,1.4,3,NA,NA,4,1,4,4,1,201,NA,NA,268,67,268,268,67,6,17
107904,Dityrosine,360.4,C18H20N2O6,"InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26)",C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O,OQALFHMKVSJFRR-UHFFFAOYSA-N,4,-3.8,45,2,NA,30,NA,44,NA,2,2753,122,NA,1835,NA,2692,NA,122,5,123
107905,(-)-Epicatechin gallate,442.4,C22H18O10,"InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,LSHVYAFMTMFKBA-TZIWHRDSSA-N,13,1.5,12,NA,NA,7,NA,8,NA,NA,739,NA,NA,431,NA,492,NA,NA,3,27
107911,alpha-Ochratoxin,256.64,C11H9ClO5,"InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1",C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)O)Cl,OSFWJKYWJMZKSM-SCSAIBSYSA-N,4,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
107915,(S)-2-Chloropropionic acid,108.52,C3H5ClO2,"InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/s1",C[C@@H](C(=O)O)Cl,GAWAYYRQGQZKCR-REOHCLBHSA-N,8,0.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,1,1
107918,Oligoadenylate,1005.6,C30H38N15O19P3,"InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10?,11-,12-,16-,17-,18-,19-,20?,21-,28?,29-,30-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O)O)O)OP(=O)(O)OCC7[C@H]([C@H](C(O7)N8C=NC9=C(N=CN=C98)N)O)O)N,SIIZPVYVXNXXQG-KGXOGWRBSA-N,6,-8.7,6,2,NA,2,NA,2,NA,NA,330,110,NA,110,NA,110,NA,NA,4,12
107921,(S)-Mephenytoin,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/t12-/m0/s1",CC[C@@]1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2,GMHKMTDVRCWUDX-LBPRGKRZSA-N,10,1.5,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
107930,Ecopipam,313.8,C19H20ClNO,"InChI=1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/t17-,19+/m0/s1",CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl,DMJWENQHWZZWDF-PKOBYXMFSA-N,11,4.4,2,NA,3,7,1,1,5,NA,139,NA,209,487,70,70,348,NA,6,19
107935,Deguelin,394.4,C23H22O6,"InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1",CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)C,ORDAZKGHSNRHTD-UXHICEINSA-N,12,3.7,NA,NA,NA,5,NA,1,NA,NA,NA,NA,NA,335,NA,67,NA,NA,2,6
107936,gamma-Fagarine,229.23,C13H11NO3,"InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3",COC1=CC=CC2=C1N=C3C(=C2OC)C=CO3,KFBCTNNQFGONHB-UHFFFAOYSA-N,10,2.9,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,NA,NA,2,2
107948,"1,9-Dideoxyforskolin",378.5,C22H34O5,"InChI=1S/C22H34O5/c1-8-20(5)12-14(24)16-21(6)11-9-10-19(3,4)17(21)15(25)18(26-13(2)23)22(16,7)27-20/h8,15-18,25H,1,9-12H2,2-7H3/t15-,16+,17-,18-,20-,21+,22-/m0/s1",CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1(O[C@@](CC3=O)(C)C=C)C)C)O,ZKZMDXUDDJYAIB-SUCLLAFCSA-N,8,3.3,1,NA,NA,NA,NA,2,NA,NA,73,NA,NA,NA,NA,145,NA,NA,2,3
107963,Hydroxycotinine,192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9+/m0/s1",CN1[C@@H](C[C@H](C1=O)O)C2=CN=CC=C2,XOKCJXZZNAUIQN-DTWKUNHWSA-N,9,-0.9,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,NA,NA,NA,2,2
107965,U-74500A Free base,627.9,C39H57N5O2,"InChI=1S/C39H57N5O2/c1-8-42(9-2)33-14-15-35(43(10-3)11-4)40-37(33)44-22-20-41(21-23-44)26-34(46)36-27(5)24-32-30-13-12-28-25-29(45)16-18-38(28,6)31(30)17-19-39(32,36)7/h14-18,25,27,30,32,36H,8-13,19-24,26H2,1-7H3/t27-,30-,32+,36-,38+,39+/m1/s1",CCN(CC)C1=C(N=C(C=C1)N(CC)CC)N2CCN(CC2)CC(=O)[C@H]3[C@@H](C[C@@H]4[C@@]3(CC=C5[C@H]4CCC6=CC(=O)C=C[C@@]65C)C)C,AURBBRTXTSQWSZ-NLJYJMBESA-N,4,6.7,7,2,1,5,NA,8,1,NA,514,147,73,367,NA,587,73,NA,6,24
107968,S-Methylthiocitrulline,205.28,C7H15N3O2S,"InChI=1S/C7H15N3O2S/c1-13-7(9)10-4-2-3-5(8)6(11)12/h5H,2-4,8H2,1H3,(H2,9,10)(H,11,12)/t5-/m0/s1",CSC(=NCCC[C@@H](C(=O)O)N)N,NGVMVBQRKZPFLB-YFKPBYRVSA-N,9,-2.7,1,NA,NA,1,NA,5,NA,NA,72,NA,NA,72,NA,359,NA,NA,3,7
107970,Fingolimod,307.5,C19H33NO2,"InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3",CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N,KKGQTZUTZRNORY-UHFFFAOYSA-N,14,4.2,28,6,5,19,NA,109,4,1,1436,308,257,1016,NA,5592,214,53,7,172
107971,Daidzin,416.4,C21H20O9,"InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,KYQZWONCHDNPDP-QNDFHXLGSA-N,13,0.7,4,NA,NA,1,NA,2,NA,NA,263,NA,NA,66,NA,131,NA,NA,3,7
107978,3-Amino-N-(carboxycarbonyl)alanine,176.13,C5H8N2O5,"InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)",C(C(C(=O)O)NC(=O)C(=O)O)N,FNXJKVNOUQAQMB-UHFFFAOYSA-N,6,-4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
107982,Dihydrocapsaicin,307.4,C18H29NO3,"InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)",CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC,XJQPQKLURWNAAH-UHFFFAOYSA-N,13,4.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
107983,L-Lactide,144.12,C6H8O4,"InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3/t3-,4-/m0/s1",C[C@H]1C(=O)O[C@H](C(=O)O1)C,JJTUDXZGHPGLLC-IMJSIDKUSA-N,6,0.6,3,NA,NA,NA,NA,4,1,NA,176,NA,NA,NA,NA,234,59,NA,3,8
107984,n5-Iminoethyl-l-ornithine,173.21,C7H15N3O2,"InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m0/s1",CC(=NCCC[C@@H](C(=O)O)N)N,UYZFAUAYFLEHRC-LURJTMIESA-N,10,-3.6,2,NA,NA,NA,NA,3,NA,NA,138,NA,NA,NA,NA,207,NA,NA,2,5
107985,Triptolide,360.4,C20H24O6,"InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1",CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C,DFBIRQPKNDILPW-CIVMWXNOSA-N,13,0.2,18,1,1,14,NA,14,NA,NA,986,55,55,767,NA,767,NA,NA,5,48
107992,2-Chloro-6-(1-piperazinyl)pyrazine,198.65,C8H11ClN4,"InChI=1S/C8H11ClN4/c9-7-5-11-6-8(12-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2",C1CN(CCN1)C2=CN=CC(=N2)Cl,CJAWPFJGFFNXQI-UHFFFAOYSA-N,9,0.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,2,2
107995,Iolopride,404.24,C15H21IN2O3,"InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2O)I)OC,CANPFCFJURGKAX-JTQLQIEISA-N,10,2.3,6,5,9,60,7,9,51,4,394,329,592,3945,460,592,3353,263,8,151
108001,"3,5-Dihydroxyphenylglycine",183.16,C8H9NO4,"InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)",C1=C(C=C(C=C1O)O)C(C(=O)O)N,HOOWCUZPEFNHDT-UHFFFAOYSA-N,8,-2.4,3,2,3,4,NA,11,1,NA,212,141,212,282,NA,776,71,NA,6,24
108029,"5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole",228.29,C14H16N2O,"InChI=1S/C14H16N2O/c1-17-11-2-3-14-12(8-11)13(9-16-14)10-4-6-15-7-5-10/h2-4,8-9,15-16H,5-7H2,1H3",COC1=CC2=C(C=C1)NC=C2C3=CCNCC3,KRVMLPUDAOWOGN-UHFFFAOYSA-N,9,1.8,1,NA,1,1,NA,NA,NA,NA,69,NA,69,69,NA,NA,NA,NA,3,3
108030,"2-(4-Chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one",295.72,C16H10ClN3O,"InChI=1S/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-16(21)13-9-18-14-4-2-1-3-12(14)15(13)19-20/h1-9,19H",C1=CC=C2C(=C1)C3=C(C=N2)C(=O)N(N3)C4=CC=C(C=C4)Cl,QCBUAKLOWCOUCR-UHFFFAOYSA-N,5,3.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
108046,alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,348.4,C18H22F2N4O,"InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2",C1CN(CCN1CCCC(C2=CC=C(C=C2)F)O)C3=NC=C(C=N3)F,ZXUYYZPJUGQHLQ-UHFFFAOYSA-N,10,2.2,1,NA,NA,3,NA,NA,1,NA,74,NA,NA,221,NA,NA,74,NA,3,5
108052,Cafestol,316.4,C20H28O3,"InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1",C[C@@]12CCC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3,DNJVYWXIDISQRD-HWUKTEKMSA-N,7,3.3,3,1,NA,4,NA,4,1,NA,215,72,NA,286,NA,286,72,NA,5,13
108054,Carbon monosulfide,44.08,CS,InChI=1S/CS/c1-2,[C-]#[S+],DXHPZXWIPWDXHJ-UHFFFAOYSA-N,5,1.2,1,1,NA,NA,NA,2,NA,NA,76,76,NA,NA,NA,152,NA,NA,3,4
108058,Nimbin,540.6,C30H36O9,"InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1",CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)C(=O)OC)C)CC(=O)OC)C,NHOIBRJOQAYBJT-IMGVWCFESA-N,7,2.3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
108059,Nestorone,370.5,C23H30O4,"InChI=1S/C23H30O4/c1-13-11-21-20-7-5-16-12-17(26)6-8-18(16)19(20)9-10-22(21,4)23(13,14(2)24)27-15(3)25/h12,18-21H,1,5-11H2,2-4H3/t18-,19+,20+,21-,22-,23-/m0/s1",CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)C,CKFBRGLGTWAVLG-GOMYTPFNSA-N,11,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
108062,Asiaticoside,959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3",CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-UHFFFAOYSA-N,7,0.1,9,1,NA,3,NA,9,3,NA,595,66,NA,198,NA,595,198,NA,5,25
108065,Proanthocyanidin,592.5,C31H28O12,"InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28?,29-/m1/s1",COC1=C(C=C(C=C1O)C2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O,JPFCOVZKLAXXOE-XBNSMERZSA-N,7,2.7,10,4,NA,4,NA,15,NA,NA,577,231,NA,231,NA,866,NA,NA,4,33
108068,(-)-Parthenolide,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12-,13-,15+/m0/s1",CC1=CCC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-PWNZVWSESA-N,12,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
108089,Stobadine,202.3,C13H18N2,"InChI=1S/C13H18N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,11,13-14H,5-6,8H2,1-2H3/t11-,13-/m1/s1",CC1=CC2=C(C=C1)N[C@H]3[C@@H]2CN(CC3)C,CYJQCYXRNNCURD-DGCLKSJQSA-N,7,2.3,2,NA,1,3,NA,9,NA,NA,139,NA,69,208,NA,624,NA,NA,4,15
108094,2-Methoxyidazoxan,234.25,C12H14N2O3,"InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)",COC1(COC2=CC=CC=C2O1)C3=NCCN3,HQGWKNGAKBPTBX-UHFFFAOYSA-N,10,0.5,1,1,NA,1,NA,NA,NA,NA,66,66,NA,66,NA,NA,NA,NA,3,3
108098,N-Acetyl-leucyl-leucyl-norleucinal,383.5,C20H37N3O4,"InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18?/m0/s1",CCCC[C@@H](C=O)NC(=O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C,FMYKJLXRRQTBOR-UBFHEZILSA-N,5,3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
108107,Benzamil,319.75,C13H14ClN7O,"InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)",C1=CC=C(C=C1)CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N,KXDROGADUISDGY-UHFFFAOYSA-N,9,1.7,NA,NA,1,1,NA,5,NA,NA,NA,NA,66,66,NA,332,NA,NA,3,7
108109,Cholesterol beta-epoxide,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C,PRYIJAGAEJZDBO-DTLXENBRSA-N,9,8,1,1,NA,NA,NA,1,NA,NA,77,77,NA,NA,NA,77,NA,NA,3,3
108130,Schisandrin B,400.5,C23H28O6,"InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3",CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3,RTZKSTLPRTWFEV-UHFFFAOYSA-N,7,5.1,11,2,1,3,NA,5,NA,NA,719,131,65,196,NA,327,NA,NA,5,22
108143,Tamibarotene,351.4,C22H25NO3,"InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)",CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C,MUTNCGKQJGXKEM-UHFFFAOYSA-N,14,5.4,7,2,NA,2,NA,4,NA,NA,466,133,NA,133,NA,266,NA,NA,4,15
108147,Senktide,842,C40H55N7O11S,"InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O,HMHYXLVEFVGOPM-QKUYTOGTSA-N,9,1.1,NA,NA,NA,5,NA,NA,1,NA,NA,NA,NA,339,NA,NA,68,NA,2,6
108150,Trabectedin,761.8,C39H43N3O11S,"InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1",CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O,PKVRCIRHQMSYJX-AIFWHQITSA-N,15,3.4,1,1,NA,NA,NA,2,1,NA,57,57,NA,NA,NA,114,57,NA,4,5
108152,Unii-WY40bab02W,495.5,C29H25N3O5,"InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1",C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC,QTYMDECKVKSGSM-YMUMJAELSA-N,8,3.5,6,NA,1,3,NA,7,1,NA,374,NA,62,187,NA,436,62,NA,5,18
108157,(2r)-2-(Acetyloxy)-3-(Hexadecyloxy)propyl 2-(Trimethylammonio)ethyl Phosphate,524.7,C26H55NO7P,"InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/p+1/t26-/m1/s1",CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,HVAUUPRFYPCOCA-AREMUKBSSA-O,5,6.6,58,27,5,21,1,62,2,2,2510,1169,216,952,45,2683,91,87,8,178
108161,Iododoxorubicin,653.4,C27H28INO10,"InChI=1S/C27H28INO10/c1-10-22(28)13(29)6-17(38-10)39-15-8-27(36,16(31)9-30)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,30,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)I,PDQGEKGUTOTUNV-TZSSRYMLSA-N,6,2.9,5,NA,NA,NA,NA,NA,NA,NA,369,NA,NA,NA,NA,NA,NA,NA,1,5
108167,Nolpitantium,620.7,C37H45Cl2N2O2,"InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1",CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl,RPDFDSQFBCJTDY-GAQXSTBRSA-N,7,8.4,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,252,NA,NA,84,NA,2,4
108182,Zacopride,309.79,C15H20ClN3O2,"InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)",COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N,FEROPKNOYKURCJ-UHFFFAOYSA-N,11,1.7,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
108185,Losartan carboxylic acid,436.9,C22H21ClN6O2,"InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28)",CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl,ZEUXAIYYDDCIRX-UHFFFAOYSA-N,12,5,1,NA,NA,NA,NA,2,1,NA,69,NA,NA,NA,NA,137,69,NA,3,4
108213,Bifendate,418.3,C20H18O10,"InChI=1S/C20H18O10/c1-23-11-5-9(19(21)25-3)13(17-15(11)27-7-29-17)14-10(20(22)26-4)6-12(24-2)16-18(14)30-8-28-16/h5-6H,7-8H2,1-4H3",COC1=C2C(=C(C(=C1)C(=O)OC)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2,JMZOMFYRADAWOG-UHFFFAOYSA-N,8,2.8,2,2,NA,NA,NA,1,NA,NA,141,141,NA,NA,NA,71,NA,NA,3,5
108214,5-Acetylamino-6-formylamino-3-methyluracil,226.19,C8H10N4O4,"InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)",CC(=O)NC1=C(NC(=O)N(C1=O)C)NC=O,RDZNZFGKEVDNPK-UHFFFAOYSA-N,7,-2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
108218,N-Acetyl-S-(N-methylcarbamoyl)cysteine,220.25,C7H12N2O4S,"InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1",CC(=O)N[C@@H](CSC(=O)NC)C(=O)O,MXRPNYMMDLFYDL-YFKPBYRVSA-N,4,-0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,1,1
108220,Iometopane,385.24,C16H20INO2,"InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)I)C(=O)OC,SIIICDNNMDMWCI-YJNKXOJESA-N,10,3.3,8,8,3,161,11,24,69,8,502,502,188,10096,690,1505,4327,502,8,292
108223,Deoxyglucose,164.16,C6H12O5,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1",C(C=O)[C@H]([C@@H]([C@@H](CO)O)O)O,VRYALKFFQXWPIH-PBXRRBTRSA-N,11,-2.9,31,9,8,28,3,35,22,NA,1462,424,377,1320,141,1650,1037,NA,7,136
108229,Dope,744,C41H78NO8P,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)",CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,MWRBNPKJOOWZPW-UHFFFAOYSA-N,4,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
108494,Promonta,310.5,C19H22N2S,"InChI=1S/C19H22N2S/c1-20-13-7-6-8-15(20)14-21-16-9-2-4-11-18(16)22-19-12-5-3-10-17(19)21/h2-5,9-12,15H,6-8,13-14H2,1H3",CN1CCCCC1CN2C3=CC=CC=C3SC4=CC=CC=C42,SRXWLOLJJPXKDX-UHFFFAOYSA-N,4,4.7,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,1,2
108794,2-Iodoxybenzoic acid,280.02,C7H5IO4,"InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)I(=O)=O,FIYYMXYOBLWYQO-UHFFFAOYSA-N,4,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
108898,"2,2-Bis(methylsulfonyl)propane",200.3,C5H12O4S2,"InChI=1S/C5H12O4S2/c1-5(2,10(3,6)7)11(4,8)9/h1-4H3",CC(C)(S(=O)(=O)C)S(=O)(=O)C,YBSYYLRYPMFRNL-UHFFFAOYSA-N,4,-0.3,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
109307,2-Hydroxypropyl octanoate,202.29,C11H22O3,"InChI=1S/C11H22O3/c1-3-4-5-6-7-8-11(13)14-9-10(2)12/h10,12H,3-9H2,1-2H3",CCCCCCCC(=O)OCC(C)O,GHHURQMJLARIDK-UHFFFAOYSA-N,6,2.9,2,NA,NA,NA,NA,2,NA,NA,148,NA,NA,NA,NA,148,NA,NA,2,4
110635,Tadalafil,389.4,C22H19N3O4,"InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1",CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,WOXKDUGGOYFFRN-IIBYNOLFSA-N,15,2.3,12,3,NA,2,NA,13,1,NA,622,156,NA,104,NA,674,52,NA,5,31
110640,"4,4'-Methylenebis(N-sec-butylaniline)",310.5,C21H30N2,"InChI=1S/C21H30N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h7-14,16-17,22-23H,5-6,15H2,1-4H3",CCC(C)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(C)CC,YZZTZUHVGICSCS-UHFFFAOYSA-N,7,6.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
110695,"1,2-Diphenylethane-1,2-diamine",212.29,C14H16N2,"InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2",C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N,PONXTPCRRASWKW-UHFFFAOYSA-N,6,1.4,1,NA,NA,2,NA,NA,NA,NA,85,NA,NA,169,NA,NA,NA,NA,2,3
110821,Ephenidine,225.33,C16H19N,"InChI=1S/C16H19N/c1-2-17-16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3",CCNC(CC1=CC=CC=C1)C2=CC=CC=C2,IGFZMQXEKIZPDR-UHFFFAOYSA-N,5,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
110836,"3-[3-[3,5-Dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid",650.8,C32H58O13,"InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-29(40)30(26(37)20(4)42-32)45-31-28(39)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)",CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1C(C(C(C(O1)C)O)OC2C(C(C(C(O2)C)O)O)O)O,OXLUZRBOXGNYNZ-UHFFFAOYSA-N,1,3.6,29,8,3,22,2,63,4,6,1340,370,139,1017,92,2912,185,277,8,137
110937,gamma-Lumicolchicine,399.4,C22H25NO6,"InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)",CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C4C3C=C(C4=O)OC)OC)OC)OC,VKPVZFOUXUQJMW-UHFFFAOYSA-N,6,1.3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
110943,3-Benzylphthalide,224.25,C15H12O2,"InChI=1S/C15H12O2/c16-15-13-9-5-4-8-12(13)14(17-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2",C1=CC=C(C=C1)CC2C3=CC=CC=C3C(=O)O2,VQXCRJICWWMTJH-UHFFFAOYSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
110992,3-Chloro-L-tyrosine,215.63,C9H10ClNO3,"InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Cl)O,ACWBBAGYTKWBCD-ZETCQYMHSA-N,7,-1.8,3,NA,1,4,NA,6,1,NA,206,NA,69,275,NA,413,69,NA,5,15
111037,alpha-Terpinyl acetate,196.29,C12H20O2,"InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3",CC1=CCC(CC1)C(C)(C)OC(=O)C,IGODOXYLBBXFDW-UHFFFAOYSA-N,14,2.4,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
111063,"4,4'-Dihydrazino-biphenyl",214.27,C12H14N4,"InChI=1S/C12H14N4/c13-15-11-5-1-9(2-6-11)10-3-7-12(16-14)8-4-10/h1-8,15-16H,13-14H2",C1=CC(=CC=C1C2=CC=C(C=C2)NN)NN,SXEHKFHPFVVDIR-UHFFFAOYSA-N,2,2.8,10,NA,2,6,NA,16,2,NA,594,NA,119,356,NA,950,119,NA,5,36
111179,"2-Benzylidene-3,4-dihydronaphthalen-1-one",234.29,C17H14O,"InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-9,12H,10-11H2",C1CC(=CC2=CC=CC=C2)C(=O)C3=CC=CC=C31,JNRAEZULKWNOQO-UHFFFAOYSA-N,5,4.1,2,1,NA,3,NA,1,NA,NA,186,93,NA,279,NA,93,NA,NA,4,7
111306,L-Prolinamide,114.15,C5H10N2O,"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1",C1C[C@H](NC1)C(=O)N,VLJNHYLEOZPXFW-BYPYZUCNSA-N,8,-0.9,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
111337,"11alpha-Hydroxyandrosta-1,4-diene-3,17-dione",300.4,C19H24O3,"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-9,13-15,17,21H,3-6,10H2,1-2H3/t13-,14-,15+,17+,18-,19-/m0/s1",C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@]34C)O,ZHOLUHXKCIXGSR-GBHAUCNQSA-N,5,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
111664,"2,6,6-Trimethylcyclohexene-1-methanol",154.25,C10H18O,"InChI=1S/C10H18O/c1-8-5-4-6-10(2,3)9(8)7-11/h11H,4-7H2,1-3H3",CC1=C(C(CCC1)(C)C)CO,QWNGCDQJLXENDZ-UHFFFAOYSA-N,6,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
111709,Bis(ethylphenyl)ether,226.31,C16H18O,"InChI=1S/C16H18O/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2",C1=CC=C(C=C1)CCOCCC2=CC=CC=C2,AMOYMEBHYUTMKJ-UHFFFAOYSA-N,6,4,1,NA,NA,NA,NA,3,NA,NA,78,NA,NA,NA,NA,235,NA,NA,2,4
111923,Propylphosphonic anhydride,318.18,C9H21O6P3,"InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3",CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC,PAQZWJGSJMLPMG-UHFFFAOYSA-N,5,0.9,9,2,NA,NA,NA,2,1,NA,725,161,NA,NA,NA,161,81,NA,4,14
112039,Dimethyl acetylsuccinate,188.18,C8H12O5,"InChI=1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3",CC(=O)C(CC(=O)OC)C(=O)OC,XREKLQOUFWBSFH-UHFFFAOYSA-N,7,-0.2,NA,3,NA,NA,NA,NA,NA,NA,NA,222,NA,NA,NA,NA,NA,NA,1,3
112072,Anserine,240.26,C10H16N4O3,"InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN,MYYIAHXIVFADCU-QMMMGPOBSA-N,9,-4,10,3,NA,3,NA,11,NA,NA,642,193,NA,193,NA,706,NA,NA,4,27
112373,"Benzenesulfonic acid, 2,5-bis[(1,3-dioxobutyl)amino]-",356.35,C14H16N2O7S,"InChI=1S/C14H16N2O7S/c1-8(17)5-13(19)15-10-3-4-11(12(7-10)24(21,22)23)16-14(20)6-9(2)18/h3-4,7H,5-6H2,1-2H3,(H,15,19)(H,16,20)(H,21,22,23)",CC(=O)CC(=O)NC1=CC(=C(C=C1)NC(=O)CC(=O)C)S(=O)(=O)O,DIOSHTLNZVXJOF-UHFFFAOYSA-N,6,-0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
114627,Neoeriocitrin,596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-DOYQYKRZSA-N,6,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
114672,1-Arachidonoylglycerol,378.5,C23H38O4,"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3",CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)O,DCPCOKIYJYGMDN-UHFFFAOYSA-N,7,5.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
114681,2-Ethyl-3-hydroxy-6-methylpyridine,137.18,C8H11NO,"InChI=1S/C8H11NO/c1-3-7-8(10)5-4-6(2)9-7/h4-5,10H,3H2,1-2H3",CCC1=C(C=CC(=N1)C)O,JPGDYIGSCHWQCC-UHFFFAOYSA-N,8,1.7,1,NA,NA,NA,NA,NA,1,NA,87,NA,NA,NA,NA,NA,70,NA,2,2
114682,Arabinofuranosylcytosine,243.22,C9H13N3O5,"InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8?/m1/s1",C1=CN(C(=O)N=C1N)C2[C@H]([C@@H]([C@H](O2)CO)O)O,UHDGCWIWMRVCDJ-STUHELBRSA-N,8,-2.1,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,121,NA,NA,61,NA,2,3
114683,"5,6-Dihydroxyindole",149.15,C8H7NO2,"InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H",C1=CNC2=CC(=C(C=C21)O)O,SGNZYJXNUURYCH-UHFFFAOYSA-N,10,1.3,2,NA,NA,3,NA,3,2,NA,146,NA,NA,219,NA,219,146,NA,4,10
114705,(R)-Styrene oxide,120.15,C8H8O,"InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m0/s1",C1[C@H](O1)C2=CC=CC=C2,AWMVMTVKBNGEAK-QMMMGPOBSA-N,9,1.6,NA,2,NA,2,NA,NA,NA,NA,NA,153,NA,153,NA,NA,NA,NA,2,4
114715,Desglycinamide-9-arginine-8-vasopressin,1028.2,C44H61N13O12S2,"InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)/t26-,27-,28-,29-,30-,31-,32?,33?/m0/s1",C1CC(N(C1)C(=O)C2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,SXYIOPJBWYQZRQ-OYPCIUFNSA-N,2,-5.8,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
114734,Territrem B,526.6,C29H34O9,"InChI=1S/C29H34O9/c1-25(2)9-8-22(30)27(4)28(25,32)11-10-26(3)29(27,33)15-17-19(38-26)14-18(37-24(17)31)16-12-20(34-5)23(36-7)21(13-16)35-6/h8-9,12-14,32-33H,10-11,15H2,1-7H3/t26-,27+,28-,29-/m1/s1",C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C(=C5)OC)OC)OC)O)(C(=O)C=CC3(C)C)C)O,PBXNNDFKPQPJBB-VJLHXPKFSA-N,9,2.8,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
114737,N-(1-Morpholin-4-yl-3-phenylbutan-2-yl)decanamide,388.6,C24H40N2O2,"InChI=1S/C24H40N2O2/c1-3-4-5-6-7-8-12-15-24(27)25-23(20-26-16-18-28-19-17-26)21(2)22-13-10-9-11-14-22/h9-11,13-14,21,23H,3-8,12,15-20H2,1-2H3,(H,25,27)",CCCCCCCCCC(=O)NC(CN1CCOCC1)C(C)C2=CC=CC=C2,LGAWSVFQACGGJL-UHFFFAOYSA-N,0,5.6,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,154,NA,154,77,NA,3,5
114739,Enterolactone,298.3,C18H18O4,"InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1",C1[C@H]([C@@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O,HVDGDHBAMCBBLR-PBHICJAKSA-N,9,3.3,1,1,NA,1,NA,4,NA,NA,63,63,NA,63,NA,250,NA,NA,4,7
114750,Taltirelin,405.4,C17H23N7O5,"InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1",CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N,LQZAIAZUDWIVPM-SRVKXCTJSA-N,11,-3,2,3,NA,3,NA,3,1,NA,151,227,NA,227,NA,227,76,NA,5,12
114771,"3',4'-Dichlorobenzamil",388.6,C13H12Cl3N7O,"InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)",C1=CC(=C(C=C1CN=C(N)NC(=O)C2=C(N=C(C(=N2)Cl)N)N)Cl)Cl,OSHKWEFWXCCNJR-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
114772,5-Hydroxydopamine,169.18,C8H11NO3,"InChI=1S/C8H11NO3/c9-2-1-5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,1-2,9H2",C1=C(C=C(C(=C1O)O)O)CCN,LCAINUZZHIZKKS-UHFFFAOYSA-N,8,0.2,2,NA,NA,4,NA,1,1,NA,148,NA,NA,295,NA,74,74,NA,4,8
114776,Isoorientin,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,ODBRNZZJSYPIDI-VJXVFPJBSA-N,8,-0.2,11,3,NA,1,NA,8,NA,NA,725,198,NA,66,NA,527,NA,NA,4,23
114778,Kahweol,314.4,C20H26O3,"InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1",C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3,JEKMKNDURXDJAD-HWUKTEKMSA-N,6,3.4,2,1,NA,4,NA,4,1,NA,142,71,NA,284,NA,284,71,NA,5,12
114789,Carbon-11,15.043,CH4,InChI=1S/CH4/h1H4/i1-1,[11CH4],VNWKTOKETHGBQD-BJUDXGSMSA-N,5,0.6,75,20,6,29,NA,52,6,3,4463,1190,357,1726,NA,3094,357,179,7,191
114810,Monobromobimane,271.11,C10H11BrN2O2,"InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3",CC1=C(N2C(=C(C(=O)N2C1=O)C)CBr)C,AHEWZZJEDQVLOP-UHFFFAOYSA-N,7,1.4,1,NA,NA,1,NA,3,NA,NA,68,NA,NA,68,NA,203,NA,NA,3,5
114827,"2-Aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid",185.18,C8H11NO4,"InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)",C1CC(C2C1C2C(=O)O)(C(=O)O)N,VTAARTQTOOYTES-UHFFFAOYSA-N,5,-3.2,1,NA,NA,1,NA,1,2,NA,84,NA,NA,91,NA,100,182,NA,4,5
114829,Liquiritigenin,256.25,C15H12O4,"InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1",C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O,FURUXTVZLHCCNA-AWEZNQCLSA-N,12,2.2,15,1,NA,3,NA,8,NA,NA,973,65,NA,195,NA,519,NA,NA,4,27
114834,3H-Phenoxazin-3-one,197.19,C12H7NO2,InChI=1S/C12H7NO2/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10/h1-7H,C1=CC=C2C(=C1)N=C3C=CC(=O)C=C3O2,UOMHBFAJZRZNQD-UHFFFAOYSA-N,7,1.5,3,NA,1,1,NA,1,NA,NA,246,NA,82,82,NA,82,NA,NA,4,6
114835,Methylselenocysteine,182.09,C4H9NO2Se,"InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",C[Se]CC(C(=O)O)N,XDSSPSLGNGIIHP-UHFFFAOYSA-N,8,NULL,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,143,NA,NA,1,2
114839,3-Deoxyglucosone,162.14,C6H10O5,"InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1",C([C@@H]([C@@H](CO)O)O)C(=O)C=O,ZGCHLOWZNKRZSN-NTSWFWBYSA-N,8,-2.4,11,1,NA,NA,NA,6,NA,NA,716,65,NA,NA,NA,390,NA,NA,3,18
114840,Higenamine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2",C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,WZRCQWQRFZITDX-UHFFFAOYSA-N,12,2.2,4,NA,NA,NA,NA,1,NA,NA,289,NA,NA,NA,NA,72,NA,NA,2,5
114843,Intermedine,299.36,C15H25NO5,"InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15+/m1/s1",C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O,SFVVQRJOGUKCEG-OPQSFPLASA-N,6,-0.4,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
114850,Oxymatrine,264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1",C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-LHDUFFHYSA-N,15,1,5,NA,NA,2,NA,5,NA,NA,308,NA,NA,123,NA,308,NA,NA,3,12
114854,N-(1-Methyl-2-phenylethyl)adenosine,385.4,C19H23N5O4,"InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11?,13-,15-,16-,19-/m1/s1",CC(CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,RIRGCFBBHQEQQH-UVCRECLJSA-N,6,2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,1,2
114864,(R)-(-)-Ibuprofen,206.28,C13H18O2,"InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1",C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O,HEFNNWSXXWATRW-SNVBAGLBSA-N,9,3.5,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,NA,NA,NA,NA,NA,1,2
114873,Thromboxane,296.5,C20H40O,"InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1",CCCCCCCC[C@@H]1[C@H](CCCO1)CCCCCCC,RZWIIPASKMUIAC-VQTJNVASSA-N,8,8.5,35,7,NA,10,NA,23,1,NA,1486,297,NA,424,NA,976,42,NA,5,76
114876,3-[2-(Phenethylpropylamino)ethyl]phenol,283.4,C19H25NO,"InChI=1S/C19H25NO/c1-2-13-20(14-11-17-7-4-3-5-8-17)15-12-18-9-6-10-19(21)16-18/h3-10,16,21H,2,11-15H2,1H3",CCCN(CCC1=CC=CC=C1)CCC2=CC(=CC=C2)O,QUZUPTMNMJTYGL-UHFFFAOYSA-N,8,4.7,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,230,NA,NA,96,NA,2,4
114880,Dodecyl-beta-D-maltoside,510.6,C24H46O11,"InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1",CCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,NLEBIOOXCVAHBD-QKMCSOCLSA-N,8,1.4,1,NA,NA,1,NA,5,NA,NA,72,NA,NA,72,NA,360,NA,NA,3,7
114886,Monochlorobimane,226.66,C10H11ClN2O2,"InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3",CC1=C(N2C(=C(C(=O)N2C1=O)C)CCl)C,SUIPVTCEECPFIB-UHFFFAOYSA-N,7,1.2,2,NA,2,1,NA,6,NA,NA,143,NA,143,71,NA,428,NA,NA,4,11
114905,Landiolol,509.6,C25H39N3O8,"InChI=1S/C25H39N3O8/c1-25(2)35-18-22(36-25)17-34-23(30)8-5-19-3-6-21(7-4-19)33-16-20(29)15-26-9-10-27-24(31)28-11-13-32-14-12-28/h3-4,6-7,20,22,26,29H,5,8-18H2,1-2H3,(H,27,31)/t20-,22+/m0/s1",CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C,WMDSZGFJQKSLLH-RBBKRZOGSA-N,10,0.1,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,NA,NA,NA,NA,1,2
114909,Tephrosin,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1",CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC)C,AQBZCCQCDWNNJQ-AUSIDOKSSA-N,12,3,1,1,NA,1,NA,1,NA,NA,78,78,NA,78,NA,78,NA,NA,4,4
114911,Aporphine,235.32,C17H17N,"InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3",CN1CCC2=C3C1CC4=CC=CC=C4C3=CC=C2,BZKUYNBAFQJRDM-UHFFFAOYSA-N,4,3,4,NA,1,9,1,3,1,NA,273,NA,68,614,68,205,68,NA,6,19
114917,Tanshinone I,276.3,C18H12O3,"InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3",CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C,AIGAZQPHXLWMOJ-UHFFFAOYSA-N,11,3.7,13,1,NA,5,NA,11,NA,NA,817,63,NA,314,NA,691,NA,NA,4,30
114918,Cinnabarinic acid,300.22,C14H8N2O6,"InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)",C1=CC(=C2C(=C1)OC3=CC(=O)C(=C(C3=N2)C(=O)O)N)C(=O)O,FSBKJYLVDRVPTK-UHFFFAOYSA-N,10,0.8,1,NA,1,2,NA,3,1,NA,82,NA,82,163,NA,245,82,NA,5,8
114923,"[(1S,2R,4S,8S,11R,12R,17R,19R)-7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate",482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21?,22-,25-,26+,27+,28-/m1/s1",CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)OC([C@@]5(CC3)C)C6=COC=C6)C)C,YJXDGWUNRYLINJ-MQNPGKSISA-N,5,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
114926,"4,6-Diamino-5-formamidopyrimidine",153.14,C5H7N5O,"InChI=1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)",C1=NC(=C(C(=N1)N)NC=O)N,MVYUVUOSXNYQLL-UHFFFAOYSA-N,8,-1.3,3,1,NA,NA,NA,3,NA,NA,218,73,NA,NA,NA,218,NA,NA,3,7
114943,"5,6-Dihydrodibenzo(a,g)quinolizinium",232.3,C17H14N,"InChI=1S/C17H14N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,11-12H,9-10H2/q+1",C1C[N+]2=CC3=CC=CC=C3C=C2C4=CC=CC=C41,UICBHOXXGLYZJH-UHFFFAOYSA-N,5,3.9,5,1,NA,1,NA,2,NA,NA,358,72,NA,72,NA,143,NA,NA,4,9
114944,Dimyristoylphosphatidylethanolamine,635.9,C33H66NO8P,"InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h31H,3-30,34H2,1-2H3,(H,37,38)",CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,NEZDNQCXEZDCBI-UHFFFAOYSA-N,6,8.1,4,NA,NA,NA,NA,1,1,NA,301,NA,NA,NA,NA,75,75,NA,3,6
114948,Dihydroergocryptine,577.7,C32H43N5O5,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O,PBUNVLRHZGSROC-VTIMJTGVSA-N,11,3.1,3,3,NA,28,1,3,6,NA,207,207,NA,1928,69,207,413,NA,6,44
114966,"1,3-Dipyrenylpropane",444.6,C35H24,"InChI=1S/C35H24/c1(4-22-10-12-28-16-14-24-6-2-8-26-18-20-30(22)34(28)32(24)26)5-23-11-13-29-17-15-25-7-3-9-27-19-21-31(23)35(29)33(25)27/h2-3,6-21H,1,4-5H2",C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)CCCC5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5,OUEIPKXVZRHNIB-UHFFFAOYSA-N,4,10.9,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
114982,Benzyloxyresorufin,303.3,C19H13NO3,"InChI=1S/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2",C1=CC=C(C=C1)COC2=CC3=C(C=C2)N=C4C=CC(=O)C=C4O3,XNZRYTITWLGTJS-UHFFFAOYSA-N,7,2.9,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
114989,Anatoxin a(s),252.21,C7H17N4O4P,"InChI=1S/C7H17N4O4P/c1-10(2)5-6-4-9-7(8)11(6)15-16(12,13)14-3/h6H,4-5H2,1-3H3,(H2,8,9)(H,12,13)/t6-/m1/s1",CN(C)C[C@H]1CN=C(N1OP(=O)(O)OC)N,FYXHGVMFJYHPFX-ZCFIWIBFSA-N,6,-4.4,NA,1,NA,NA,NA,1,1,NA,NA,81,NA,NA,NA,81,81,NA,3,3
115011,"Methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3",CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-UHFFFAOYSA-N,1,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
115015,S-Sulfocysteine,201.2,C3H7NO5S2,"InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)SS(=O)(=O)O,NOKPBJYHPHHWAN-REOHCLBHSA-N,12,-4,1,1,NA,NA,NA,5,NA,NA,73,73,NA,NA,NA,364,NA,NA,3,7
115063,"(1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl) 3,4,5-trihydroxybenzoate",952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2",C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-UHFFFAOYSA-N,5,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
115067,Gastrodin,286.28,C13H18O7,"InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1",C1=CC(=CC=C1CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,PUQSUZTXKPLAPR-UJPOAAIJSA-N,8,-0.8,18,10,1,13,NA,17,1,NA,1166,648,65,842,NA,1101,65,NA,6,60
115086,"3,6-Bis(dimethylamino)-10-nonylacridinium",392.6,C26H38N3,"InChI=1S/C26H38N3/c1-6-7-8-9-10-11-12-17-29-25-19-23(27(2)3)15-13-21(25)18-22-14-16-24(28(4)5)20-26(22)29/h13-16,18-20H,6-12,17H2,1-5H3/q+1",CCCCCCCCC[N+]1=C2C=C(C=CC2=CC3=C1C=C(C=C3)N(C)C)N(C)C,CHKMESCAQLVOQU-UHFFFAOYSA-N,5,7.8,1,NA,NA,1,NA,2,NA,NA,76,NA,NA,76,NA,153,NA,NA,3,4
115089,Enterodiol,302.4,C18H22O4,"InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1",C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO,DWONJCNDULPHLV-HOTGVXAUSA-N,9,2.6,1,1,NA,1,NA,1,NA,NA,67,67,NA,67,NA,67,NA,NA,4,4
115107,"(4As,10bS)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol",249.3,C14H19NO3,"InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m0/s1",CCCN1CCO[C@@H]2[C@@H]1COC3=C2C=C(C=C3)O,YOILXOMTHPUMRG-JSGCOSHPSA-N,8,2,NA,NA,NA,13,NA,2,1,NA,NA,NA,NA,894,NA,138,69,NA,3,16
115111,N-Tert-Butyl-3-(4-(2-methoxyphenyl)-piperazin-1-yl)-2-phenylpropanamide,395.5,C24H33N3O2,"InChI=1S/C24H33N3O2/c1-24(2,3)25-23(28)20(19-10-6-5-7-11-19)18-26-14-16-27(17-15-26)21-12-8-9-13-22(21)29-4/h5-13,20H,14-18H2,1-4H3,(H,25,28)",CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3,UMTDAKAAYOXIKU-UHFFFAOYSA-N,9,3.8,1,NA,1,NA,NA,1,1,NA,75,NA,73,NA,NA,75,75,NA,4,4
115114,"2-(2,3-Dicarboxycyclopropyl)glycine",203.15,C7H9NO6,"InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t1?,2-,3?,4+/m1/s1",[C@H]1(C(C1C(=O)O)[C@@H](C(=O)O)N)C(=O)O,MATPZHBYOVDBLI-IDPZHQIBSA-N,6,-4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
115119,Selenocystamine,246.09,C4H12N2Se2,InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2,C(C[Se][Se]CCN)N,QNGIKJLVQNCRRC-UHFFFAOYSA-N,8,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
115127,Ponasterone A,464.6,C27H44O6,"InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1",CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O,PJYYBCXMCWDUAZ-JJJZTNILSA-N,9,1.9,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
115149,"Sweroside-2'-(3'',5'',3'''-trihydroxydiphenyl)-2''-carboxylic acid ester",586.5,C29H30O13,"InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1",C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O,DBOVHQOUSDWAPQ-WTONXPSSSA-N,4,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
115150,"4,4'-(1,2-Dimethyl-1,2-ethanediyl)bis-2,6-piperazinedione",282.3,C12H18N4O4,"InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)",CC(C(C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,OBYGAPWKTPDTAS-UHFFFAOYSA-N,9,-1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
115159,"Pyrrolidine, 1,5-dimethyl-3,3-diphenyl-2-ethylidene-",277.4,C20H23N,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3",CC=C1C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3,AJRJPORIQGYFMT-UHFFFAOYSA-N,6,5.2,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
115163,Pivmecillinam,439.6,C21H33N3O5S,"InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C,NPGNOVNWUSPMDP-HLLBOEOZSA-N,11,3.1,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
115184,Dihydro-dids,456.5,C16H12N2O6S4,"InChI=1S/C16H12N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8H,1-2H2,(H,19,20,21)(H,22,23,24)",C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)CCC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O,AXGKYURDYTXCAG-UHFFFAOYSA-N,5,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
115196,Brassinolide,480.7,C28H48O6,"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O,IXVMHGVQKLDRKH-KNBKMWSGSA-N,8,4.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,67,NA,67,67,NA,3,3
115201,Philanthotoxin,435.6,C23H41N5O3,"InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1",CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCCNCCCNCCCN,VRQNABCCOFCGJL-NRFANRHFSA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
115205,BzATP,715.4,C24H24N5O15P3,"InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1",C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O,AWJJLYZBWRIBCZ-UGTJMOTHSA-N,8,-2.1,7,NA,1,1,NA,14,NA,NA,444,NA,63,63,NA,888,NA,NA,4,23
115207,"Benzenesulfonic acid, 3,5-dibromo-4-nitroso-",344.97,C6H3Br2NO4S,"InChI=1S/C6H3Br2NO4S/c7-4-1-3(14(11,12)13)2-5(8)6(4)9-10/h1-2H,(H,11,12,13)",C1=C(C=C(C(=C1Br)N=O)Br)S(=O)(=O)O,NTFXNXQDQBCQSU-UHFFFAOYSA-N,4,1.4,2,NA,NA,1,NA,1,NA,NA,179,NA,NA,90,NA,90,NA,NA,3,4
115221,"9H-1,7a-(Epoxymethano)-1H,6aH-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d]furan-5,9,12(4H)-trione, 3-tert-butylhexahydro-4,7b-dihydroxy-8-methyl-",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3",CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O,FPUXKXIZEIDQKW-UHFFFAOYSA-N,8,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
115237,Paliperidone,426.5,C23H27FN4O3,"InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3",CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,PMXMIIMHBWHSKN-UHFFFAOYSA-N,15,2.2,4,8,4,8,8,14,14,1,223,447,223,447,447,782,782,56,8,61
115239,1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole,384.3,C17H12F4N2O2S,"InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3",CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F,JHBIMJKLBUMNAU-UHFFFAOYSA-N,10,3.8,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
115245,Glycolithocholic acid,433.6,C26H43NO4,"InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1",C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,XBSQTYHEGZTYJE-OETIFKLTSA-N,11,5.6,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
115250,Isolactucerol,426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1",C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-ZJJHUPNDSA-N,5,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
115252,Echinulin,461.6,C29H39N3O2,"InChI=1S/C29H39N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1",C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C,DIKMWTRJIZQJMY-CYFREDJKSA-N,6,7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
115254,4'-Phosphopantetheine,358.35,C11H23N2O7PS,"InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1",CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,JDMUPRLRUUMCTL-VIFPVBQESA-N,7,-2.1,4,1,NA,4,NA,9,2,NA,254,63,NA,254,NA,571,127,NA,5,20
115260,S-Methylglutathione,321.35,C11H19N3O6S,"InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1",CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,QTQDDTSVRVWHMO-BQBZGAKWSA-N,7,-4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
115269,Sophocarpine,246.35,C15H22N2O,"InChI=1S/C15H22N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-/m0/s1",C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4,AAGFPTSOPGCENQ-JLNYLFASSA-N,11,1.7,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
115288,2-Aminobicyclo[2.2.1]heptane-2-carboxylic acid,155.19,C8H13NO2,"InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)",C1CC2CC1CC2(C(=O)O)N,MPUVBVXDFRDIPT-UHFFFAOYSA-N,5,-1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,2,2
115303,gamma-Glutamyldopa,326.3,C14H18N2O7,"InChI=1S/C14H18N2O7/c15-8(13(20)21)2-4-12(19)16-9(14(22)23)5-7-1-3-10(17)11(18)6-7/h1,3,6,8-9,17-18H,2,4-5,15H2,(H,16,19)(H,20,21)(H,22,23)/t8-,9-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O,KEKSCSDLHBLBDJ-IUCAKERBSA-N,5,-3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
115322,"Substance P, 7-L-phenylalaninamide-8-de-L-phenylalanine-9-deglycine-10-de-L-leucine-11-de-L-methioninamide-",899.1,C41H66N14O9,"InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N,ZYHOMIXJFJTRKC-XIJWKTHWSA-N,7,-4.4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
115348,2-Iodomelatonin,358.17,C13H15IN2O2,"InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)",CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)I,FJDDSMSDZHURBJ-UHFFFAOYSA-N,10,2.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
115355,Nitisinone,329.23,C14H10F3NO5,"InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2",C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-],OUBCNLGXQFSTLU-UHFFFAOYSA-N,15,2.3,1,NA,NA,1,NA,NA,NA,NA,63,NA,NA,63,NA,NA,NA,NA,2,2
115368,Perospirone,426.6,C23H30N4O2S,"InChI=1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,17-18H,1-2,5-8,11-16H2/t17-,18+",C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCCCN3CCN(CC3)C4=NSC5=CC=CC=C54,FBVFZWUMDDXLLG-HDICACEKSA-N,12,3.9,4,4,1,1,NA,1,NA,NA,281,281,70,70,NA,70,NA,NA,5,11
115371,Methoxyarsonic acid,155.97,CH5AsO4,"InChI=1S/CH5AsO4/c1-6-2(3,4)5/h1H3,(H2,3,4,5)",CO[As](=O)(O)O,FRLCRPUWDUKNGO-UHFFFAOYSA-N,4,NULL,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
115723,3-(3-(3-Hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one,301.34,C16H19N3O3,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2",C1CC(C(NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O,FWVHWDSCPKXMDB-UHFFFAOYSA-N,7,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
115806,3-Methylamphetamine,149.23,C10H15N,"InChI=1S/C10H15N/c1-8-4-3-5-10(6-8)7-9(2)11/h3-6,9H,7,11H2,1-2H3",CC1=CC(=CC=C1)CC(C)N,KCTJOEASAHXBBW-UHFFFAOYSA-N,4,2.1,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
117443,Cubebin,356.4,C20H20O6,"InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1",C1[C@@H]([C@H]([C@H](O1)O)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5,DIYWRNLYKJKHAM-MDOVXXIYSA-N,6,3.4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
117859,"Carbonothioic O,S-acid",78.09,CH2O2S,"InChI=1S/CH2O2S/c2-1(3)4/h4H,(H,2,3)",C(=O)(O)S,HDFRDWFLWVCOGP-UHFFFAOYSA-N,4,0.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
118703,"3,5-Diethyl-1-phenyl-2-propyl-1,2-dihydropyridine",255.4,C18H25N,"InChI=1S/C18H25N/c1-4-10-18-16(6-3)13-15(5-2)14-19(18)17-11-8-7-9-12-17/h7-9,11-14,18H,4-6,10H2,1-3H3",CCCC1C(=CC(=CN1C2=CC=CC=C2)CC)CC,IAAASXBHFUJLHW-UHFFFAOYSA-N,10,4.8,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,179,NA,179,NA,NA,2,4
118995,"Thiazole-2,4-diamine",115.16,C3H5N3S,"InChI=1S/C3H5N3S/c4-2-1-7-3(5)6-2/h1H,4H2,(H2,5,6)",C1=C(N=C(S1)N)N,WKXCZMFWXZRMEZ-UHFFFAOYSA-N,2,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
119008,"1,1',3,3,3',3'-Hexamethylindodicarbocyanine",383.5,C27H31N2,"InChI=1S/C27H31N2/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6/h7-19H,1-6H3/q+1",CC1(C2=CC=CC=C2[N+](=C1C=CC=CC=C3C(C4=CC=CC=C4N3C)(C)C)C)C,BJWYLGUXZMRYGX-UHFFFAOYSA-N,5,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
119010,"5,6,7,8-Tetrahydroisoquinoline",133.19,C9H11N,"InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h5-7H,1-4H2",C1CCC2=C(C1)C=CN=C2,HTMGQIXFZMZZKD-UHFFFAOYSA-N,9,2.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
119029,"4-[(R)-[(2S,5R)-2,5-Dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide",435.6,C27H37N3O2,"InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m1/s1",CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C,LBLDMHBSVIVJPM-YZIHRLCOSA-N,9,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
119031,Marimastat,331.41,C15H29N3O5,"InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1",CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C,OCSMOTCMPXTDND-OUAUKWLOSA-N,13,0.5,2,NA,NA,NA,NA,1,NA,NA,131,NA,NA,NA,NA,65,NA,NA,2,3
119032,Nitroaspirin,331.28,C16H13NO7,"InChI=1S/C16H13NO7/c1-11(18)23-15-8-3-2-7-14(15)16(19)24-13-6-4-5-12(9-13)10-22-17(20)21/h2-9H,10H2,1H3",CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=CC(=C2)CO[N+](=O)[O-],IOJUJUOXKXMJNF-UHFFFAOYSA-N,9,2.9,3,1,NA,1,NA,2,NA,NA,203,68,NA,68,NA,135,NA,NA,4,7
119033,Prunasin,295.29,C14H17NO6,"InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1",C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,ZKSZEJFBGODIJW-GMDXDWKASA-N,9,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
119034,Asiatic acid,488.7,C30H48O5,"InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O,JXSVIVRDWWRQRT-UYDOISQJSA-N,15,5.7,11,6,NA,6,NA,13,NA,NA,705,385,NA,385,NA,833,NA,NA,4,36
119036,Quinolizidine,139.24,C9H17N,"InChI=1S/C9H17N/c1-3-7-10-8-4-2-6-9(10)5-1/h9H,1-8H2",C1CCN2CCCCC2C1,LJPZHJUSICYOIX-UHFFFAOYSA-N,5,2,3,NA,NA,1,NA,1,NA,NA,230,NA,NA,77,NA,77,NA,NA,3,5
119038,"7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one",246.35,C15H22N2O,"InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2",C1CCN2CC3CC(C2C1)CN4C3CC(=O)C=C4,HQSKZPOVBDNEGN-UHFFFAOYSA-N,4,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
119041,Obacunone,454.5,C26H30O7,"InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1",C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)(C)C)C,MAYJEFRPIKEYBL-OASIGRBWSA-N,8,3.2,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
119053,"7-Methoxy-1,2,3,4-tetrahydroacridin-9-amine",228.29,C14H16N2O,"InChI=1S/C14H16N2O/c1-17-9-6-7-13-11(8-9)14(15)10-4-2-3-5-12(10)16-13/h6-8H,2-5H2,1H3,(H2,15,16)",COC1=CC2=C(C=C1)N=C3CCCCC3=C2N,APQPVVOYBLOJDY-UHFFFAOYSA-N,7,2.7,26,1,NA,1,NA,5,NA,NA,2009,77,NA,77,NA,386,NA,NA,4,33
119054,Conduritol b epoxide,162.14,C6H10O5,"InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m0/s1",[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O,ZHMWOVGZCINIHW-FTYOSCRSSA-N,9,-2.7,2,NA,NA,9,NA,8,2,1,143,NA,NA,641,NA,570,143,71,5,22
119058,Ubiquinones,318.4,C19H26O4,"InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3",CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C,SQQWBSBBCSFQGC-UHFFFAOYSA-N,5,4.6,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,145,NA,145,NA,NA,2,4
119081,"2,6-Piperazinedione, 4,4'-(1,2-dimethyl-1,2-ethanediyl)bis-, rel-",282.3,C12H18N4O4,"InChI=1S/C12H18N4O4/c1-7(15-3-9(17)13-10(18)4-15)8(2)16-5-11(19)14-12(20)6-16/h7-8H,3-6H2,1-2H3,(H,13,17,18)(H,14,19,20)/t7-,8+",C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2,OBYGAPWKTPDTAS-OCAPTIKFSA-N,9,-1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
119093,Cynaropicrin,346.4,C19H22O6,"InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1",C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO,KHSCYOFDKADJDJ-NQLMQOPMSA-N,10,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
119102,2-Isocapryloyl-3R-hydroxymethyl-gamma-butyrolactone,242.31,C13H22O4,"InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12?/m1/s1",CC(C)CCCCC(=O)C1[C@@H](COC1=O)CO,REAWNMHCBIUKLZ-RWANSRKNSA-N,4,2.1,4,NA,NA,NA,NA,NA,NA,NA,295,NA,NA,NA,NA,NA,NA,NA,1,4
119104,1'-Acetoxychavicol acetate,234.25,C13H14O4,"InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1",CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C,JAMQIUWGGBSIKZ-ZDUSSCGKSA-N,11,2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
119112,Schisandrinc,384.4,C22H24O6,"InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3",CC1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4CC1C)OCO5)OC)OC)OCO3,HTBWBWWADZJXID-UHFFFAOYSA-N,7,5,4,1,NA,NA,NA,2,NA,NA,312,78,NA,NA,NA,156,NA,NA,3,7
119114,Teniloxazine,289.4,C16H19NO2S,"InChI=1S/C16H19NO2S/c1-2-6-16(19-12-14-11-17-7-8-18-14)13(4-1)10-15-5-3-9-20-15/h1-6,9,14,17H,7-8,10-12H2",C1COC(CN1)COC2=CC=CC=C2CC3=CC=CS3,OILWWIVKIDXCIB-UHFFFAOYSA-N,5,2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
119120,"1,2-Dioleoyl-sn-glycero-3-phosphoglycerol",775,C42H79O10P,"InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)",CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC,DSNRWDQKZIEDDB-UHFFFAOYSA-N,5,12.5,4,NA,NA,4,NA,2,NA,NA,300,NA,NA,300,NA,150,NA,NA,3,10
119137,Septide,763.9,C39H53N7O7S,"InChI=1S/C39H53N7O7S/c1-24(2)21-29(36(50)42-27(34(40)48)18-20-54-3)44-38(52)32-15-10-19-46(32)39(53)31(23-26-13-8-5-9-14-26)45-37(51)30(22-25-11-6-4-7-12-25)43-35(49)28-16-17-33(47)41-28/h4-9,11-14,24,27-32H,10,15-23H2,1-3H3,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t27-,28-,29-,30-,31-,32-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCC(=O)N4,UUZURPUIMYJOIL-JNRWAQIZSA-N,6,2.8,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,1,2
119146,3-N-Methylspiperone,409.5,C24H28FN3O2,"InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3",CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4,QHJLPOSPWKZACG-UHFFFAOYSA-N,10,3.2,NA,1,2,6,NA,1,4,NA,NA,75,150,451,NA,75,301,NA,5,14
119171,Efonidipine,631.7,C34H38N3O7P,"InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3",CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5,NSVFSAJIGAJDMR-UHFFFAOYSA-N,12,5.9,1,NA,NA,3,NA,NA,NA,NA,70,NA,NA,209,NA,NA,NA,NA,2,4
119177,Salvianic acid B,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-UHFFFAOYSA-N,4,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
119183,"1-Trichloromethyl-1,2,3,4-tetrahydro-beta-carboline",289.6,C12H11Cl3N2,"InChI=1S/C12H11Cl3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2",C1CNC(C2=C1C3=CC=CC=C3N2)C(Cl)(Cl)Cl,DPPAKKMPHBZNQA-UHFFFAOYSA-N,5,3.4,NA,NA,NA,15,3,9,3,NA,NA,NA,NA,1177,235,706,235,NA,4,30
119192,Meclinertant,587.1,C32H31ClN4O5,"InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)",COC1=C(C(=CC=C1)OC)C2=CC(=NN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O,DYLJVOXRWLXDIG-UHFFFAOYSA-N,11,5.8,NA,NA,NA,7,1,3,2,NA,NA,NA,NA,486,69,208,139,NA,4,13
119193,"1-O-Hexyl-2,3,5-trimethylhydroquinone",236.35,C15H24O2,"InChI=1S/C15H24O2/c1-5-6-7-8-9-17-14-10-11(2)15(16)13(4)12(14)3/h10,16H,5-9H2,1-4H3",CCCCCCOC1=C(C(=C(C(=C1)C)O)C)C,ATMNQRRJNBCQJO-UHFFFAOYSA-N,8,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
119198,Eseroline,218.29,C13H18N2O,"InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13+/m1/s1",C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C,HKGWQUVGHPDEBZ-OLZOCXBDSA-N,10,0.8,3,NA,NA,NA,NA,NA,NA,NA,254,NA,NA,NA,NA,NA,NA,NA,1,3
119205,Matairesinol,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1",COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O,MATGKVZWFZHCLI-LSDHHAIUSA-N,12,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
119211,Para-Nitrophenyl,122.1,C6H4NO2,InChI=1S/C6H4NO2/c8-7(9)6-4-2-1-3-5-6/h2-5H,C1=CC(=CC=[C]1)[N+](=O)[O-],ZHCAAFJSYLFLPX-UHFFFAOYSA-N,4,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
119219,"3,4-Dihydroxyphenylacetaldehyde",152.15,C8H8O3,"InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2",C1=CC(=C(C=C1CC=O)O)O,IADQVXRMSNIUEL-UHFFFAOYSA-N,8,0.4,3,2,1,83,NA,51,7,5,209,139,70,5775,NA,3548,487,348,7,152
119245,Dioscin,869,C45H72O16,"InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1,VNONINPVFQTJOC-ZGXDEBHDSA-N,10,1.3,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
119258,Astilbin,450.4,C21H22O11,"InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,ZROGCCBNZBKLEL-MPRHSVQHSA-N,9,0.4,2,NA,NA,1,NA,NA,NA,NA,139,NA,NA,70,NA,NA,NA,NA,2,3
119287,Cucurbitacin S,498.6,C30H42O6,"InChI=1S/C30H42O6/c1-15-18(31)12-23(27(4,5)35)36-20-13-28(6)21-10-9-16-17(11-19(32)25(34)26(16,2)3)30(21,8)22(33)14-29(28,7)24(15)20/h9,11,15,17,20-21,23-24,32,35H,10,12-14H2,1-8H3/t15-,17-,20-,21+,23+,24+,28+,29-,30+/m1/s1",C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O)C)C)C)O[C@@H](CC1=O)C(C)(C)O,MBYLRWSUZLFUTO-PQNVQGKDSA-N,5,3.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,68,NA,136,NA,NA,2,3
119303,Morphiceptin,521.6,C28H35N5O5,"InChI=1S/C28H35N5O5/c29-21(16-19-10-12-20(34)13-11-19)27(37)33-15-5-9-24(33)26(36)31-22(17-18-6-2-1-3-7-18)28(38)32-14-4-8-23(32)25(30)35/h1-3,6-7,10-13,21-24,34H,4-5,8-9,14-17,29H2,(H2,30,35)(H,31,36)/t21-,22-,23-,24-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)N,LSQXZIUREIDSHZ-ZJZGAYNASA-N,10,1.3,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
119304,"7-[3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid",368.5,C19H32N2O5,"InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)",C1CCC(CC1)C(CCN2C(C(=O)NC2=O)CCCCCCC(=O)O)O,ZIDQIOZJEJFMOH-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
119307,Ginsenoside Rh2,622.9,C36H62O8,"InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C,CKUVNOCSBYYHIS-IRFFNABBSA-N,9,5.6,3,1,NA,NA,NA,3,NA,NA,193,64,NA,NA,NA,193,NA,NA,3,7
119311,N-Methylprotoporphyrin,576.7,C35H36N4O4,"InChI=1S/C35H36N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h8-9,14-17,37H,1-2,10-13H2,3-7H3,(H,40,41)(H,42,43)",CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5C)C=C1N2)C=C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C=C,PWQMZDDLPYUOLU-UHFFFAOYSA-N,5,4.6,3,NA,NA,NA,NA,2,NA,NA,242,NA,NA,NA,NA,161,NA,NA,2,5
119324,Deepoxy-deoxynivalenol,280.32,C15H20O5,"InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15-/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO,ZACLXWTWERGCLX-MDUHGFIHSA-N,5,0,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
119329,Alaptide,182.22,C9H14N2O2,"InChI=1S/C9H14N2O2/c1-6-7(12)11-9(8(13)10-6)4-2-3-5-9/h6H,2-5H2,1H3,(H,10,13)(H,11,12)/t6-/m0/s1",C[C@H]1C(=O)NC2(CCCC2)C(=O)N1,LTRSPDHUDXWHRY-LURJTMIESA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
119350,N-gamma-Glutamylcysteine ethyl ester,278.33,C10H18N2O5S,"InChI=1S/C10H18N2O5S/c1-2-17-10(16)7(5-18)12-8(13)4-3-6(11)9(14)15/h6-7,18H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t6-,7-/m0/s1",CCOC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N,IVEKVTHFAJJKGA-BQBZGAKWSA-N,5,-3.1,5,NA,NA,1,NA,7,NA,NA,383,NA,NA,77,NA,536,NA,NA,3,13
119353,"8-Iodo-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepine-7-ol",377.23,C17H18INO,"InChI=1S/C17H18INO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1/i18-2",CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)[125I],JGBTWNOVLISURM-QFLNOARHSA-N,7,4,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,164,NA,NA,82,NA,2,3
119357,"N-[2-[2-[(Dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide",478.6,C27H38N6O2,"InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)",CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,MZDYABXXPZNUCT-UHFFFAOYSA-N,8,2.8,11,2,NA,2,NA,5,1,3,831,151,NA,155,NA,386,77,232,6,24
119373,Elacridar,563.6,C34H33N3O5,"InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)",COC1=CC=CC2=C1NC3=C(C2=O)C=CC=C3C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)OC)OC,OSFCMRGOZNQUSW-UHFFFAOYSA-N,11,5.6,5,1,NA,5,NA,4,NA,NA,327,65,NA,327,NA,261,NA,NA,4,15
119376,"1H-Indole-3-carboxylic acid, 1-methyl-, (1-(2-((methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl ester",393.5,C19H27N3O4S,"InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3",CN1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C,MOZPSIXKYJUTKI-UHFFFAOYSA-N,10,1.7,5,NA,1,4,NA,1,NA,NA,359,NA,72,287,NA,72,NA,NA,4,11
119380,3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole,166.22,C9H14N2O,"InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1",CC1=NOC(=C1)[C@@H]2CCCN2C,ILLGYRJAYAAAEW-QMMMGPOBSA-N,9,1.2,16,6,NA,3,NA,6,NA,NA,1220,458,NA,229,NA,458,NA,NA,4,31
119382,"N,N-Diethyl-2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethanamine",327.5,C21H29NO2,"InChI=1S/C21H29NO2/c1-4-22(5-2)15-13-19-11-12-20(23-3)21(17-19)24-16-14-18-9-7-6-8-10-18/h6-12,17H,4-5,13-16H2,1-3H3",CCN(CC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2,SGOYTGAINKUTPS-UHFFFAOYSA-N,1,4.4,2,NA,NA,1,NA,NA,NA,NA,160,NA,NA,80,NA,NA,NA,NA,2,3
119387,Nitroflurbiprofen,361.4,C19H20FNO5,"InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3",CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCCCCO[N+](=O)[O-],DLWSRGHNJVLJAH-UHFFFAOYSA-N,7,5.5,6,NA,NA,NA,NA,2,NA,NA,468,NA,NA,NA,NA,156,NA,NA,2,8
119399,Dopachrome,193.16,C9H7NO4,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)",C1C(NC2=CC(=O)C(=O)C=C21)C(=O)O,VJNCICVKUHKIIV-UHFFFAOYSA-N,6,-0.7,NA,NA,NA,6,NA,6,NA,NA,NA,NA,NA,427,NA,427,NA,NA,2,12
119411,Tris(2-carboxyethyl)phosphine,250.19,C9H15O6P,"InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)",C(CP(CCC(=O)O)CCC(=O)O)C(=O)O,PZBFGYYEXUXCOF-UHFFFAOYSA-N,7,-1.6,5,1,1,4,NA,6,NA,NA,344,69,69,275,NA,413,NA,NA,5,17
119444,Cyasterone,520.7,C29H44O8,"InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O,NEFYSBQJYCICOG-YSEUJXISSA-N,9,1,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
119454,Daphnetoxin,482.5,C27H30O8,"InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1",C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C,LGEROVMQYFTBDI-FFIGBMOQSA-N,8,1.5,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
119458,Cleistanthin B,542.5,C27H26O12,"InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1",COC1=C(C=C2C(=C1)C(=C3C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC3=O)C5=CC6=C(C=C5)OCO6)OC,BJGIWVGXMRUMNA-WBYCZGBQSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
119461,6-Isopropoxy-9-oxoxanthene-2-carboxylic acid,298.29,C17H14O5,"InChI=1S/C17H14O5/c1-9(2)21-11-4-5-12-15(8-11)22-14-6-3-10(17(19)20)7-13(14)16(12)18/h3-9H,1-2H3,(H,19,20)",CC(C)OC1=CC2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O,AQFFXPQJLZFABJ-UHFFFAOYSA-N,10,3.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,2,2
119467,"S-Methyl N,N-Diethylthiocarbamate",147.24,C6H13NOS,"InChI=1S/C6H13NOS/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3",CCN(CC)C(=O)SC,AQTFQQHFHGBCPG-UHFFFAOYSA-N,6,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
119473,Muricholic acid,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21?,22?,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,DKPMWHFRUGMUKF-JDDNAIEOSA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
119532,"6-[4-(2,5-Dioxopyrrol-1-yl)anilino]naphthalene-2-sulfonic acid",394.4,C20H14N2O5S,"InChI=1S/C20H14N2O5S/c23-19-9-10-20(24)22(19)17-6-4-15(5-7-17)21-16-3-1-14-12-18(28(25,26)27)8-2-13(14)11-16/h1-12,21H,(H,25,26,27)",C1=CC(=CC=C1NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O)N4C(=O)C=CC4=O,NJDKCSXAJOBDJH-UHFFFAOYSA-N,2,2.6,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,NA,NA,NA,2,2
119550,Hipdm,358.25,C14H23IN2O,"InChI=1S/C14H23IN2O/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3/h8-9,18H,5-7,10H2,1-4H3/i15-4",CC1=CC(=CC(=C1O)CN(C)CCCN(C)C)[123I],GFSRNGJEVLAEDY-RGEMYEQESA-N,4,2.8,2,2,NA,NA,NA,NA,NA,NA,152,152,NA,NA,NA,NA,NA,NA,2,4
119565,l-Buthionine sulfoximine,222.31,C8H18N2O3S,"InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1",CCCCS(=N)(=O)CC[C@@H](C(=O)O)N,KJQFBVYMGADDTQ-CVSPRKDYSA-N,10,-0.6,4,NA,1,33,NA,26,2,NA,237,NA,59,1959,NA,1543,119,NA,5,66
119570,Pramipexole,211.33,C10H17N3S,"InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1",CCCN[C@H]1CCC2=C(C1)SC(=N2)N,FASDKYOPVNHBLU-ZETCQYMHSA-N,16,1.9,13,26,5,704,13,83,107,1,710,1419,273,38427,710,4530,5840,55,8,952
119574,Renzapridum,323.82,C16H22ClN3O2,"InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14+/m0/s1",COC1=CC(=C(C=C1C(=O)N[C@@H]2CCN3CCC[C@H]2C3)Cl)N,GZSKEXSLDPEFPT-IINYFYTJSA-N,6,2.1,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
119584,Mosapride,421.9,C21H25ClFN3O3,"InChI=1S/C21H25ClFN3O3/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27)",CCOC1=CC(=C(C=C1C(=O)NCC2CN(CCO2)CC3=CC=C(C=C3)F)Cl)N,YPELFRMCRYSPKZ-UHFFFAOYSA-N,11,2.8,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,198,NA,NA,66,NA,2,4
119593,Pentosidine,378.4,C17H26N6O4,"InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1",C1=CN(C2=NC(=NC2=C1)NCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N,AYEKKSTZQYEZPU-RYUDHWBXSA-N,7,-4.7,28,7,NA,2,1,18,1,1,1598,400,NA,114,57,1027,57,57,7,58
119599,"L-Methioninamide, N-(5-amino-1-oxopentyl)-L-phenylalanyl-L-phenylalanyl-L-prolyl-N-methyl-L-leucyl-",766,C40H59N7O6S,"InChI=1S/C40H59N7O6S/c1-27(2)24-34(38(51)44-30(36(42)49)20-23-54-4)46(3)40(53)33-18-13-22-47(33)39(52)32(26-29-16-9-6-10-17-29)45-37(50)31(25-28-14-7-5-8-15-28)43-35(48)19-11-12-21-41/h5-10,14-17,27,30-34H,11-13,18-26,41H2,1-4H3,(H2,42,49)(H,43,48)(H,44,51)(H,45,50)/t30-,31-,32-,33-,34-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CCCCN,HQKPTSSZOJLFBZ-LJADHVKFSA-N,5,3.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
119606,5-(Diethylphosphono)-5-methyl-1-pyrroline N-Oxide,235.22,C9H18NO4P,"InChI=1S/C9H18NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h8H,4-7H2,1-3H3",CCOP(=O)(C1(CCC=[N+]1[O-])C)OCC,OKCDBZSDRSXFIB-UHFFFAOYSA-N,5,-0.6,NA,NA,1,1,NA,3,1,NA,NA,NA,75,75,NA,224,75,NA,4,6
119607,Valdecoxib,314.4,C16H14N2O3S,"InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)",CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N,LNPDTQAFDNKSHK-UHFFFAOYSA-N,15,2.6,8,1,NA,4,NA,5,NA,NA,500,62,NA,250,NA,312,NA,NA,4,18
119828,Parecoxib,370.4,C19H18N2O4S,"InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)",CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C,TZRHLKRLEZJVIJ-UHFFFAOYSA-N,13,3.3,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
119921,5-Hydroxy-1-tetralone,162.18,C10H10O2,"InChI=1S/C10H10O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1,3,5,11H,2,4,6H2",C1CC2=C(C=CC=C2O)C(=O)C1,YPPZCRZRQHFRBH-UHFFFAOYSA-N,9,2.1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
120220,"2H-1,2,4-Benzothiadiazine, 3,4-dihydro-, 1,1-dioxide",184.22,C7H8N2O2S,"InChI=1S/C7H8N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-4,8-9H,5H2",C1NC2=CC=CC=C2S(=O)(=O)N1,OKXYPUDKVYVJDI-UHFFFAOYSA-N,5,0.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
120269,Thiazolidinyl,87.15,C3H5NS,"InChI=1S/C3H5NS/c1-2-5-3-4-1/h3H,1-2H2",C1CSC=N1,CBDKQYKMCICBOF-UHFFFAOYSA-N,6,0.4,2,NA,NA,NA,NA,1,NA,NA,144,NA,NA,NA,NA,72,NA,NA,2,3
120273,N-Iodosuccinimide,224.98,C4H4INO2,InChI=1S/C4H4INO2/c5-6-3(7)1-2-4(6)8/h1-2H2,C1CC(=O)N(C1=O)I,LQZMLBORDGWNPD-UHFFFAOYSA-N,7,-0.2,1,2,NA,2,NA,5,NA,NA,53,107,NA,107,NA,267,NA,NA,4,10
120393,"2-(Chloromethyl)-2-((2-naphthyloxy)methyl)-1,3-propanediol",280.74,C15H17ClO3,"InChI=1S/C15H17ClO3/c16-8-15(9-17,10-18)11-19-14-6-5-12-3-1-2-4-13(12)7-14/h1-7,17-18H,8-11H2",C1=CC=C2C=C(C=CC2=C1)OCC(CO)(CO)CCl,PLZJMCNBPWEGNQ-UHFFFAOYSA-N,6,2.8,2,NA,1,1,NA,2,1,NA,116,NA,58,58,NA,116,58,NA,5,7
120586,"2H-1-Benzopyran-3-carboxamide, 2-oxo-",189.17,C10H7NO3,"InChI=1S/C10H7NO3/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H2,11,12)",C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)N,XMQOBGDXGQSRID-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
120640,Phenatine,240.3,C15H16N2O,"InChI=1S/C15H16N2O/c1-12(10-13-6-3-2-4-7-13)17-15(18)14-8-5-9-16-11-14/h2-9,11-12H,10H2,1H3,(H,17,18)",CC(CC1=CC=CC=C1)NC(=O)C2=CN=CC=C2,KJRJJAZBUWXZFN-UHFFFAOYSA-N,7,2.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,1,1
120678,Quinovic acid,486.7,C30H46O5,"InChI=1S/C30H46O5/c1-17-9-14-29(24(32)33)15-16-30(25(34)35)19(23(29)18(17)2)7-8-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,30)6/h7,17-18,20-23,31H,8-16H2,1-6H3,(H,32,33)(H,34,35)/t17-,18+,20+,21-,22+,23+,27+,28-,29+,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O,OJUYFGQEMPENCE-DPKHZRJYSA-N,5,5.9,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
120682,Neoline,437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3",CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC,XRARAKHBJHWUHW-UHFFFAOYSA-N,6,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
120706,Napellonine,357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3",CCN1CC2(CCC(C34C2CC(C31)C56C4CC(=O)C(C5)C(=C)C6O)O)C,CBOSLVQFGANWTL-UHFFFAOYSA-N,5,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
120738,Nisentil,261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m0/s1",CCC(=O)O[C@@]1(CCN(C[C@@H]1C)C)C2=CC=CC=C2,UVAZQQHAVMNMHE-XJKSGUPXSA-N,13,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
120742,Nepitrin,478.4,C22H22O12,"InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1",COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,DMXHXBGUNHLMQO-IWLDQSELSA-N,8,0.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
121070,N-Ethyl-N-(2-iodoethyl)-9H-fluoren-9-amine,363.24,C17H18IN,"InChI=1S/C17H18IN/c1-2-19(12-11-18)17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,2,11-12H2,1H3",CCN(CCI)C1C2=CC=CC=C2C3=CC=CC=C13,PYPVRLFXUIRFGL-UHFFFAOYSA-N,0,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
121249,2-Hydroxydesipramine,282.4,C18H22N2O,"InChI=1S/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3",CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O,NVJBOLMRGMDGLD-UHFFFAOYSA-N,7,4.5,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
121515,Hydroquinine,326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m0/s1",CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-WZBLMQSHSA-N,10,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
121531,2-Fluoroamphetamine,153.2,C9H12FN,"InChI=1S/C9H12FN/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5,7H,6,11H2,1H3",CC(CC1=CC=CC=C1F)N,GDSXNLDTQFFIEU-UHFFFAOYSA-N,7,1.8,1,1,NA,2,NA,1,NA,NA,83,83,NA,166,NA,83,NA,NA,4,5
121630,"4,4-Dimethyl-2-oxazoline",99.13,C5H9NO,"InChI=1S/C5H9NO/c1-5(2)3-7-4-6-5/h4H,3H2,1-2H3",CC1(COC=N1)C,KOAMXHRRVFDWRQ-UHFFFAOYSA-N,5,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
121826,"2,1,3-Benzoxadiazole-4-sulfonic acid, 7-fluoro-",218.16,C6H3FN2O4S,"InChI=1S/C6H3FN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)",C1=C(C2=NON=C2C(=C1)S(=O)(=O)O)F,BXHVBQRYTWNRSK-UHFFFAOYSA-N,5,0,16,NA,NA,4,NA,9,2,NA,909,NA,NA,227,NA,511,114,NA,4,31
121834,5-[(2-Acetamidoethyl)amino]naphthalene-1-sulfonic acid,308.35,C14H16N2O4S,"InChI=1S/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)",CC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O,FBZFLXJHAMMUQM-UHFFFAOYSA-N,7,1.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
121841,Tetraxetan,404.42,C16H28N4O8,"InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)",C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O,WDLRUFUQRNWCPK-UHFFFAOYSA-N,8,-10.6,13,2,NA,1,NA,4,NA,NA,652,100,NA,64,NA,201,NA,NA,4,20
121855,N-Acetylleucyl-leucyl-methioninal,401.6,C19H35N3O4S,"InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C,RJWLAIMXRBDUMH-ULQDDVLXSA-N,9,2.2,1,NA,NA,NA,NA,2,NA,NA,77,NA,NA,NA,NA,154,NA,NA,2,3
121875,Trapoxin A,602.7,C34H42N4O6,"InChI=1S/C34H42N4O6/c39-29(30-22-44-30)18-9-3-8-16-25-31(40)36-26(20-23-12-4-1-5-13-23)32(41)37-27(21-24-14-6-2-7-15-24)34(43)38-19-11-10-17-28(38)33(42)35-25/h1-2,4-7,12-15,25-28,30H,3,8-11,16-22H2,(H,35,42)(H,36,40)(H,37,41)/t25-,26-,27-,28+,30-/m0/s1",C1CCN2[C@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CCCCCC(=O)[C@@H]5CO5,GXVXXETYXSPSOA-UFEOFEBPSA-N,6,3.4,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,1,3
121881,SB 204070 hydrochloride,382.9,C19H27ClN2O4,"InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3",CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl,AOOSJYIINXVNHV-UHFFFAOYSA-N,10,3.5,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,NA,NA,NA,2,2
121892,Retigabine,303.33,C16H18FN3O2,"InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)",CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N,PCOBBVZJEWWZFR-UHFFFAOYSA-N,15,2.8,6,NA,2,7,NA,21,2,NA,366,NA,122,427,NA,1282,122,NA,5,38
121896,2-Methyltryptoline,186.25,C12H14N2,"InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3",CN1CCC2=C(C1)NC3=CC=CC=C23,JOFKCNJIUXPJAC-UHFFFAOYSA-N,8,2,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,359,NA,NA,90,NA,2,5
121906,Trh-gly,420.4,C18H24N6O6,"InChI=1S/C18H24N6O6/c25-14-4-3-11(22-14)16(28)23-12(6-10-7-19-9-21-10)18(30)24-5-1-2-13(24)17(29)20-8-15(26)27/h7,9,11-13H,1-6,8H2,(H,19,21)(H,20,29)(H,22,25)(H,23,28)(H,26,27)/t11-,12-,13-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)NCC(=O)O,CSVCLHYFVGHUCM-AVGNSLFASA-N,4,-2.5,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
121907,EGTA acetoxymethyl ester,668.6,C26H40N2O18,"InChI=1S/C26H40N2O18/c1-19(29)39-15-43-23(33)11-27(12-24(34)44-16-40-20(2)30)5-7-37-9-10-38-8-6-28(13-25(35)45-17-41-21(3)31)14-26(36)46-18-42-22(4)32/h5-18H2,1-4H3",CC(=O)OCOC(=O)CN(CCOCCOCCN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,GNJXVFXIDHCCKR-UHFFFAOYSA-N,5,-0.4,2,NA,NA,NA,NA,3,NA,NA,145,NA,NA,NA,NA,218,NA,NA,2,5
121918,"4-trans-2-Carboxy-5,7-dichloro-4-phenylaminocarbonylamino-1,2,3,4-tetrahydroquinoline",380.2,C17H15Cl2N3O3,"InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m1/s1",C1[C@H](C2=C(C=C(C=C2Cl)Cl)N[C@@H]1C(=O)O)NC(=O)NC3=CC=CC=C3,UCKHICKHGAOGAP-KGLIPLIRSA-N,7,3.5,1,1,1,NA,NA,NA,NA,NA,82,82,82,NA,NA,NA,NA,NA,3,3
121920,"1D-Myo-Inositol 3,4,5,6-tetrakisphosphate",500.08,C6H16O18P4,"InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1",[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O,MRVYFOANPDTYBY-UZAAGFTCSA-N,10,-8.1,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
121922,Alliin,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)",C=CCS(=O)CC(C(=O)O)N,XUHLIQGRKRUKPH-UHFFFAOYSA-N,9,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
121938,"8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine",216.1,C10H11Cl2N,"InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2",C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl,IADAQXMUWITWNG-UHFFFAOYSA-N,8,2.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,2,2
121945,Dansyllysine,379.5,C18H25N3O4S,"InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCC[C@@H](C(=O)O)N,VQPRNSWQIAHPMS-HNNXBMFYSA-N,6,-0.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
121948,24(S)-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1",C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,IOWMKBFJCNLRTC-XWXSNNQWSA-N,11,7,107,29,14,6,NA,82,NA,NA,6899,1870,903,387,NA,5287,NA,NA,5,238
121968,DUP-734 free base,275.36,C17H22FNO,"InChI=1S/C17H22FNO/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14/h3-6,13-14H,1-2,7-12H2",C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F,KWRMWQDKOGFMKP-UHFFFAOYSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
121990,2-Methylthio-adenosine-5'-diphosphate,473.3,C11H17N5O10P2S,"InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N,WLMZTKAZJUWXCB-KQYNXXCUSA-N,8,-3.8,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,4
121992,Nicotinate mononucleotide,336.21,C11H15NO9P,"InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O,JOUIQRNQJGXQDC-ZYUZMQFOSA-O,7,-2.7,2,NA,1,NA,NA,10,NA,NA,154,NA,77,NA,NA,758,NA,NA,3,13
121999,Tyr-gly-gly-phe-leu-arg,711.8,C34H49N9O8,"InChI=1S/C34H49N9O8/c1-20(2)15-26(31(48)42-25(33(50)51)9-6-14-38-34(36)37)43-32(49)27(17-21-7-4-3-5-8-21)41-29(46)19-39-28(45)18-40-30(47)24(35)16-22-10-12-23(44)13-11-22/h3-5,7-8,10-13,20,24-27,44H,6,9,14-19,35H2,1-2H3,(H,39,45)(H,40,47)(H,41,46)(H,42,48)(H,43,49)(H,50,51)(H4,36,37,38)/t24-,25-,26-,27-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,ILBHHEXPXBRSKB-FWEHEUNISA-N,7,-3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
122019,Benzyloxycarbonylphenylalanyl-alanine fluoromethyl ketone,386.4,C21H23FN2O4,"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)",CC(C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,ASXVEBPEZMSPHB-UHFFFAOYSA-N,7,3.3,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
122021,3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,459.6,C25H37N3O5,"InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)",C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O,YZJVWSKJHGEIBL-UHFFFAOYSA-N,8,1.7,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
122028,"(2-Amino-4,5-dimethylthiophen-3-yl)(3-(trifluoromethyl)phenyl)methanone",299.31,C14H12F3NOS,"InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3",CC1=C(SC(=C1C(=O)C2=CC(=CC=C2)C(F)(F)F)N)C,KKDKAWKYGCUOGR-UHFFFAOYSA-N,9,4.8,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
122029,"1,2-Dioxetane",60.05,C2H4O2,InChI=1S/C2H4O2/c1-2-4-3-1/h1-2H2,C1COO1,BVTJGGGYKAMDBN-UHFFFAOYSA-N,6,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
122074,1H-Indol-2-amine,132.16,C8H8N2,"InChI=1S/C8H8N2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,9H2",C1=CC=C2C(=C1)C=C(N2)N,IHWDSEPNZDYMNF-UHFFFAOYSA-N,4,2.1,32,11,11,21,2,68,6,NA,1682,578,578,1104,105,3574,315,NA,7,151
122080,Cyclosomatostatin,780,C44H57N7O6,"InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36+,37+,38-,40+/m1/s1",C[C@H]([C@H]1C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5,YHVHQZYJGWGAKN-ZUWUZHNASA-N,5,4.3,NA,NA,NA,6,NA,NA,5,NA,NA,NA,NA,439,NA,NA,366,NA,2,11
122083,Deoxyhypusine,217.31,C10H23N3O2,"InChI=1S/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m0/s1",C(CCNCCCCN)C[C@@H](C(=O)O)N,PGPFBXMCOQNMJO-VIFPVBQESA-N,6,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
122084,5-S-Cysteinyldopamine,272.32,C11H16N2O4S,"InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/t7-/m0/s1",C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)CCN,BZYHBWCVRKSWDB-ZETCQYMHSA-N,6,-2.5,NA,NA,NA,29,NA,9,8,1,NA,NA,NA,2252,NA,699,621,78,4,47
122097,Soyasaponin I,943.1,C48H78O18,"InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,PTDAHAWQAGSZDD-IOVCITQVSA-N,6,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
122121,Phytosphingosine,317.5,C18H39NO3,"InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1",CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O,AERBNCYCJBRYDG-KSZLIROESA-N,11,4.6,7,NA,NA,NA,NA,1,NA,NA,459,NA,NA,NA,NA,66,NA,NA,2,8
122123,4-Fluoro-7-nitrobenzofurazan,183.1,C6H2FN3O3,InChI=1S/C6H2FN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H,C1=C(C2=NON=C2C(=C1)F)[N+](=O)[O-],PGZIDERTDJHJFY-UHFFFAOYSA-N,6,1.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
122132,"6,7-Dihydroxy-2-dimethylaminotetralin",207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3",CN(C)C1CCC2=CC(=C(C=C2C1)O)O,JWLJBTDXCBIGBW-UHFFFAOYSA-N,7,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
122136,Dopamine 3-O-sulfate,233.24,C8H11NO5S,"InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)",C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O,NZKRYJGNYPYXJZ-UHFFFAOYSA-N,8,-3,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,86,NA,NA,172,NA,2,3
122146,"(2-Hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium",631.9,C32H59N2O8S,"InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1",C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,GUQQBLRVXOUDTN-XOHPMCGNSA-O,5,2,9,NA,NA,NA,NA,1,NA,NA,731,NA,NA,NA,NA,83,NA,NA,2,10
122150,Saclofen,249.72,C9H12ClNO3S,"InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)",C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl,JYLNVJYYQQXNEK-UHFFFAOYSA-N,7,-1.7,NA,NA,1,1,NA,3,1,NA,NA,NA,71,71,NA,212,71,NA,4,6
122162,Luzindole,292.4,C19H20N2O,"InChI=1S/C19H20N2O/c1-14(22)20-12-11-17-16-9-5-6-10-18(16)21-19(17)13-15-7-3-2-4-8-15/h2-10,21H,11-13H2,1H3,(H,20,22)",CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3,WVVXBPKOIZGVNS-UHFFFAOYSA-N,8,3.6,6,1,NA,1,NA,7,NA,NA,381,63,NA,63,NA,444,NA,NA,4,15
122165,"L-Proline, 1-(N-((3-((propylamino)carbonyl)oxiranyl)carbonyl)-L-isoleucyl)-, (2S-trans)-",383.4,C18H29N3O6,"InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14?/m0/s1",CCCNC(=O)[C@@H]1C(O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O,ZEZGJKSEBRELAS-KSFNBINOSA-N,6,0.9,3,1,NA,NA,NA,4,NA,NA,220,73,NA,NA,NA,294,NA,NA,3,8
122178,(2S)-1-[2-([(2S)-1-[(2S)-2-([2-([(2S)-2-([(2S)-2-Amino-4-methylsulfanylbutanoyl]amino)-5-hydroxy-5-oxopentanoyl]amino)-3-(1H-imidazol-5-yl)propanoyl]amino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino)acetyl]pyrrolidine-2-carboxylic acid,813.9,C37H51N9O10S,"InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)/t24-,25-,26?,27-,28-,29-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N4CCC[C@H]4C(=O)O)N,AFEHBIGDWIGTEH-CXFOGXNKSA-N,4,-2.8,1,NA,NA,1,NA,2,1,NA,70,NA,NA,70,NA,140,70,NA,4,5
122181,"6-[2-(Oxylatosulfonyl)-4-(hydroxysulfonyl)phenyl]-3,4,8,9-tetrahydro-1,14:11,12-dipropano-2H,10H-1-azonia-11-aza-13-oxapentacene",607.7,C31H31N2O7S2,"InChI=1S/C31H30N2O7S2/c34-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-32-13-3-7-22(28(18)32)30(24)40-31-23-8-4-14-33-12-2-6-19(29(23)33)16-25(27)31/h9-10,15-17H,1-8,11-14H2,(H-,34,35,36,37,38,39)/p+1",C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)O)S(=O)(=O)O)CCC7,COIVODZMVVUETJ-UHFFFAOYSA-O,1,2.2,1,NA,1,NA,NA,4,NA,NA,76,NA,76,NA,NA,304,NA,NA,3,6
122185,Arginylphenylalaninamide,320.39,C15H24N6O2,"InChI=1S/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/t11-,12-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)[C@H](CCCN=C(N)N)N,CQZWLVDDIOZTJI-RYUDHWBXSA-N,7,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
122187,5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin,265.37,C16H24FNO,"InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/t12-/m0/s1",CCCN(CCC)[C@H]1CCC2=C(C=CC(=C2C1)O)F,FNKBVTBXFLSTPB-LBPRGKRZSA-N,9,4.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,80,NA,80,80,NA,3,3
122190,3beta-(4-Iodophenyl)tropan-2beta-carboxylic acid isopropyl ester,413.3,C18H24INO2,"InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14?,15-,16-,17+/m1/s1",CC(C)OC(=O)[C@@H]1[C@H]2CCC(N2C)C[C@@H]1C3=CC=C(C=C3)I,ZAQLTGAFVMGUMB-IFFAKLHKSA-N,5,4.1,NA,NA,1,9,NA,2,3,NA,NA,NA,78,703,NA,156,234,NA,4,15
122197,"Methyl (3S,4S,5R)-8-(3-fluoropropyl)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate",431.3,C18H23FINO2,"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14?,15-,16-,17+/m1/s1",COC(=O)[C@@H]1[C@H]2CCC(N2CCCF)C[C@@H]1C3=CC=C(C=C3)I,HXWLAJVUJSVENX-IFFAKLHKSA-N,4,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
122215,Sandoz 58-035,465.8,C30H47NOSi,"InChI=1S/C30H47NOSi/c1-5-6-7-8-9-10-11-15-23-33(3,4)24-22-30(32)31-29(28-16-13-12-14-17-28)25-27-20-18-26(2)19-21-27/h12-14,16-21,29H,5-11,15,22-25H2,1-4H3,(H,31,32)",CCCCCCCCCC[Si](C)(C)CCC(=O)NC(CC1=CC=C(C=C1)C)C2=CC=CC=C2,NBYATBIMYLFITE-UHFFFAOYSA-N,10,NULL,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
122226,"2,3'-Bipyridine, 3-((2,4-dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-, (3E)-",308.4,C19H20N2O2,"InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3",COC1=CC(=C(C=C1)C=C2CCCN=C2C3=CN=CC=C3)OC,RPYWXZCFYPVCNQ-UHFFFAOYSA-N,4,3,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
122227,"Kallidin, des-Arg(10)-",1032.2,C50H73N13O11,"InChI=1S/C50H73N13O11/c51-22-8-7-17-33(52)42(66)58-34(18-9-23-55-50(53)54)46(70)63-26-12-21-40(63)48(72)62-25-10-19-38(62)44(68)56-29-41(65)57-35(27-31-13-3-1-4-14-31)43(67)60-37(30-64)47(71)61-24-11-20-39(61)45(69)59-36(49(73)74)28-32-15-5-2-6-16-32/h1-6,13-16,33-40,64H,7-12,17-30,51-52H2,(H,56,68)(H,57,65)(H,58,66)(H,59,69)(H,60,67)(H,73,74)(H4,53,54,55)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O,AILVBOHFGXNHCC-TZPCGENMSA-N,9,-3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
122228,2-Formyl-5-(hydroxymethyl)pyrrole-1-norleucine,254.28,C12H18N2O4,"InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)/t11-/m0/s1",C1=C(N(C(=C1)C=O)CCCC[C@@H](C(=O)O)N)CO,VTYFITADLSVOAS-NSHDSACASA-N,4,-3,7,NA,NA,2,NA,7,1,1,499,NA,NA,143,NA,499,71,71,5,18
122241,3-Quinuclidinyl-4-iodobenzilate,463.3,C21H22INO3,"InChI=1S/C21H22INO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2",C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)I)O,MHBGDNWDRYOZPX-UHFFFAOYSA-N,5,3.9,4,2,NA,1,NA,NA,1,1,359,179,NA,90,NA,NA,90,90,5,9
122245,Iodosulpride,506.4,C19H27IN2O4S,"InChI=1S/C19H27IN2O4S/c1-3-27(24,25)18-9-15(17(26-2)10-16(18)20)19(23)21-11-14-5-4-8-22(14)12-13-6-7-13/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,23)",CCS(=O)(=O)C1=C(C=C(C(=C1)C(=O)NCC2CCCN2CC3CC3)OC)I,QICCKJBXMXZXJQ-UHFFFAOYSA-N,5,2.6,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,398,NA,NA,NA,NA,1,5
122262,Piperaquine,535.5,C29H32Cl2N6,"InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2",C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl,UCRHFBCYFMIWHC-UHFFFAOYSA-N,11,5.6,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,1,1
122271,4-Aminophenyl phosphate,189.11,C6H8NO4P,"InChI=1S/C6H8NO4P/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4H,7H2,(H2,8,9,10)",C1=CC(=CC=C1N)OP(=O)(O)O,FXZCCINCKDATPA-UHFFFAOYSA-N,6,-0.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
122272,"5-(Dimethylamino)-N-(3,4-dimethyl-5-isoxazolyl)-1-naphthalenesulfonamide",345.4,C17H19N3O3S,"InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3",CC1=C(ON=C1C)NS(=O)(=O)C2=CC=CC3=C2C=CC=C3N(C)C,MJRGSRRZKSJHOE-UHFFFAOYSA-N,9,3.4,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
122283,Butyryl-CoA,837.6,C25H42N7O17P3S,"InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1",CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,CRFNGMNYKDXRTN-CITAKDKDSA-N,8,-4.8,1,1,NA,NA,NA,1,NA,NA,71,71,NA,NA,NA,71,NA,NA,3,3
122306,"D-Glucaro-1,4-lactone",192.12,C6H8O7,"InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/t1-,2-,3+,4+/m1/s1",[C@H]1([C@H](C(=O)O[C@@H]1[C@@H](C(=O)O)O)O)O,XECPAIJNBXCOBO-MMPJQOAZSA-N,6,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
122308,"o-(2,3,4,5,6-Pentafluorobenzyl)hydroxylamine",213.1,C7H4F5NO,"InChI=1S/C7H4F5NO/c8-3-2(1-14-13)4(9)6(11)7(12)5(3)10/h1,13H2",C(C1=C(C(=C(C(=C1F)F)F)F)F)ON,UOISMTPJFYEVBW-UHFFFAOYSA-N,6,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
122316,N-2-Propynyl-1-indanamine,171.24,C12H13N,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2",C#CCNC1CCC2=CC=CC=C12,RUOKEQAAGRXIBM-UHFFFAOYSA-N,7,1.8,2,NA,NA,7,NA,NA,1,NA,166,NA,NA,582,NA,NA,83,NA,3,10
122324,"5,6-Dihydroxy-3-phenyl-1-aminomethylisochroman",271.31,C16H17NO3,"InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1",C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C3=CC=CC=C3,SUHGRZPINGKYNV-GJZGRUSLSA-N,10,1.5,2,NA,1,3,1,2,NA,NA,153,NA,76,229,76,153,NA,NA,5,9
122325,11-Aoctadecenoic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)",CCCCCCC=CCCCCCCCCCC(=O)O,UWHZIFQPPBDJPM-UHFFFAOYSA-N,4,6.5,2,1,NA,NA,NA,1,NA,NA,135,68,NA,NA,NA,68,NA,NA,3,4
122328,"2,6-Diamino-4-oxo-5-formamidopyrimidine",169.14,C5H7N5O2,"InChI=1S/C5H7N5O2/c6-3-2(8-1-11)4(12)10-5(7)9-3/h1-2H,(H,8,11)(H4,6,7,9,10,12)",C(=O)NC1C(=NC(=NC1=O)N)N,GIMRVVLNBSNCLO-UHFFFAOYSA-N,5,-2.4,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,77,NA,155,77,NA,3,4
122334,5-Methoxy-1-methyl-2-(n-propylamino)tetralin,233.35,C15H23NO,"InChI=1S/C15H23NO/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3/h5-7,11,14,16H,4,8-10H2,1-3H3/t11-,14+/m0/s1",CCCN[C@@H]1CCC2=C([C@@H]1C)C=CC=C2OC,YGHLYBIUVOLKCV-SMDDNHRTSA-N,9,3.4,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,161,NA,NA,80,NA,2,3
122335,Efaproxiral,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)",CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C,BNFRJXLZYUTIII-UHFFFAOYSA-N,10,3.6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
122336,Trehalose-6-phosphate,422.28,C12H23O14P,"InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O)O,LABSPYBHMPDTEL-LIZSDCNHSA-N,7,-5.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,1,1
122356,N-Acetylputrescine,130.19,C6H14N2O,"InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)",CC(=O)NCCCCN,KLZGKIDSEJWEDW-UHFFFAOYSA-N,10,-0.7,1,NA,NA,1,NA,NA,NA,NA,74,NA,NA,74,NA,NA,NA,NA,2,2
122357,D-Erythrose 4-phosphate,200.08,C4H9O7P,"InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4+/m0/s1",C([C@H]([C@H](C=O)O)O)OP(=O)(O)O,NGHMDNPXVRFFGS-IUYQGCFVSA-N,9,-3.3,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
122484,"2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethyl)-, trans-",154.25,C10H18O,"InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1",CC(C)[C@@H]1CC[C@@](C=C1)(C)O,IZXYHAXVIZHGJV-UWVGGRQHSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
122485,cis-4-(Isopropyl)-1-methylcyclohex-2-en-1-ol,154.25,C10H18O,"InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m1/s1",CC(C)[C@H]1CC[C@@](C=C1)(C)O,IZXYHAXVIZHGJV-ZJUUUORDSA-N,5,2.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
122501,1-Benzylpyrrolidine,161.24,C11H15N,"InChI=1S/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2",C1CCN(C1)CC2=CC=CC=C2,CWEGCQIIDCZZED-UHFFFAOYSA-N,8,2.2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
122617,"2-Acetamido-1,2-Dideoxynojirmycin",204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1",CC(=O)N[C@H]1CN[C@@H]([C@H]([C@@H]1O)O)CO,GBRAQQUMMCVTAV-LXGUWJNJSA-N,8,-2.4,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,NA,NA,NA,NA,NA,2,2
122623,Z-Pro-prolinal,330.4,C18H22N2O4,"InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3)C=O,ORZXYSPOAVJYRU-HOTGVXAUSA-N,11,1.7,1,NA,NA,NA,NA,3,NA,NA,80,NA,NA,NA,NA,239,NA,NA,2,4
122634,4alpha-Phorbol 12-myristate 13-acetate,616.8,C36H56O8,"InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1",CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C,PHEDXBVPIONUQT-LQLWEASQSA-N,8,6.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
122643,(+)-Aschantin,400.4,C22H24O7,"InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)21-15-10-26-20(14(15)9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20+,21+/m0/s1",COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5,ONDWGDNAFRAXCN-VUEDXXQZSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
122685,"1,5-Dicaffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23+,25-/m1/s1",C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-GCBRTHAASA-N,9,1.5,3,1,NA,NA,NA,1,NA,NA,238,79,NA,NA,NA,79,NA,NA,3,5
122690,"(2R,4S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27?,28-,29+,30?,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7C([C@H](C([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-XZFBGSIGSA-N,4,1.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
122720,Diosquinone,390.3,C22H14O7,"InChI=1S/C22H14O7/c1-7-3-9-15(12(23)4-7)13(24)6-11(17(9)25)14-8(2)5-10-16(19(14)27)20(28)22-21(29-22)18(10)26/h3-6,21-23,27H,1-2H3",CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C5C(C4=O)O5)O,AVBFKEHAFCGOKT-UHFFFAOYSA-N,7,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
122724,Celastrol,450.6,C29H38O4,"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1",CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O,KQJSQWZMSAGSHN-JJWQIEBTSA-N,12,5.9,23,3,5,20,NA,45,NA,NA,1329,173,289,1156,NA,2600,NA,NA,5,96
122738,Procyanidin B2,578.5,C30H26O12,"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-NFJBMHMQSA-N,11,2.4,5,NA,NA,2,NA,10,1,NA,333,NA,NA,133,NA,667,67,NA,4,18
122784,Bruceine D,410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1",CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-DFEKUIMESA-N,7,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
122803,Macrozamin,384.34,C13H24N2O11,"InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1",C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)[O-],DQCANINXHQSIAW-OCFMYHKXSA-N,4,-4.5,NA,1,NA,NA,NA,1,1,NA,NA,93,NA,NA,NA,93,93,NA,3,3
122806,Olivomycin A,1197.3,C58H84O26,"InChI=1S/C58H84O26/c1-22(2)57(69)84-56-28(8)77-43(21-58(56,10)70)81-37-18-41(73-24(4)48(37)65)80-36-19-42(74-25(5)47(36)64)83-55-33(54(72-12)51(68)46(63)23(3)59)15-31-13-30-14-32(16-34(61)44(30)49(66)45(31)50(55)67)79-40-20-38(53(27(7)76-40)78-29(9)60)82-39-17-35(62)52(71-11)26(6)75-39/h13-14,16,22-28,33,35-43,46-48,52-56,59,61-66,70H,15,17-21H2,1-12H3/t23-,24-,25-,26-,27-,28+,33+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46+,47-,48-,52+,53+,54+,55+,56+,58+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C(C)C)(C)O)O,OCOLTXUAPMAMPP-AJVJTBPOSA-N,9,3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
122842,Benzyl trisulfide,278.5,C14H14S3,"InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2",C1=CC=C(C=C1)CSSSCC2=CC=CC=C2,UXDMWYANCHMSJX-UHFFFAOYSA-N,8,4.3,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
122850,Aromadendrin,288.25,C15H12O6,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O,PADQINQHPQKXNL-LSDHHAIUSA-N,10,1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
122851,Licopyranocoumarin,384.4,C21H20O7,"InChI=1S/C21H20O7/c1-21(10-22)6-5-13-18(28-21)9-17-15(19(13)26-2)8-14(20(25)27-17)12-4-3-11(23)7-16(12)24/h3-4,7-9,22-24H,5-6,10H2,1-2H3",CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)CO,MOBCUWLJOZHPQL-UHFFFAOYSA-N,9,2.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
122879,"5-Ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",252.22,C11H12N2O5,"InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)",C#CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O,CDEURGJCGCHYFH-UHFFFAOYSA-N,2,-1.3,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
123047,Triazine,81.08,C3H3N3,InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H,C1=CN=NN=C1,JYEUMXHLPRZUAT-UHFFFAOYSA-N,7,-0.7,19,1,NA,NA,NA,6,NA,NA,1133,60,NA,NA,NA,358,NA,NA,3,26
123074,"9,10-Dihydroxyphenanthrene",210.23,C14H10O2,"InChI=1S/C14H10O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,15-16H",C1=CC=C2C(=C1)C3=CC=CC=C3C(=C2O)O,ODUSUXJNDWKJKH-UHFFFAOYSA-N,5,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
123093,Ethanol-d,47.07,C2H6O,"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3/i3D",[2H]OCC,LFQSCWFLJHTTHZ-WFVSFCRTSA-N,5,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
123136,2-Propenyl,41.07,C3H5,"InChI=1S/C3H5/c1-3-2/h3H,1-2H2",C=C[CH2],RMRFFCXPLWYOOY-UHFFFAOYSA-N,4,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
123139,Methanimine,29.041,CH3N,"InChI=1S/CH3N/c1-2/h2H,1H2",C=N,WDWDWGRYHDPSDS-UHFFFAOYSA-N,5,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
123143,Phenoxy,93.1,C6H5O,InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)[O],KHUXNRRPPZOJPT-UHFFFAOYSA-N,4,1.5,6,NA,NA,2,NA,4,NA,NA,375,NA,NA,125,NA,250,NA,NA,3,12
123145,Propyl radical,43.09,C3H7,"InChI=1S/C3H7/c1-3-2/h1,3H2,2H3",CC[CH2],OCBFFGCSTGGPSQ-UHFFFAOYSA-N,4,1.8,8,1,NA,7,1,4,3,NA,479,60,NA,419,60,240,180,NA,6,24
123146,Methoxy,31.034,CH3O,InChI=1S/CH3O/c1-2/h1H3,C[O],GRVDJDISBSALJP-UHFFFAOYSA-N,4,-0.5,39,4,1,17,NA,23,3,NA,1964,201,50,856,NA,1158,151,NA,6,87
123147,"Methyl, phenyl-",91.13,C7H7,"InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2",[CH2]C1=CC=CC=C1,SLRMQYXOBQWXCR-UHFFFAOYSA-N,4,2.7,21,1,NA,7,NA,9,3,NA,1179,56,NA,393,NA,505,168,NA,5,41
123157,Hydroxyethyl,45.06,C2H5O,"InChI=1S/C2H5O/c1-2-3/h2-3H,1H3",C[CH]O,GAWIXWVDTYZWAW-UHFFFAOYSA-N,5,-0.1,4,1,NA,NA,NA,2,NA,NA,258,65,NA,NA,NA,129,NA,NA,3,7
123159,Phenyl,77.1,C6H5,InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H,C1=CC=[C]C=C1,CIUQDSCDWFSTQR-UHFFFAOYSA-N,4,2.1,73,4,2,39,NA,58,6,1,3482,191,95,1860,NA,2766,286,48,7,183
123162,Cyclopropyl,41.07,C3H5,"InChI=1S/C3H5/c1-2-3-1/h1H,2-3H2",C1C[CH]1,XIPUIGPNIDKXJU-UHFFFAOYSA-N,4,1.6,4,NA,NA,2,NA,4,NA,NA,264,NA,NA,132,NA,264,NA,NA,3,10
123164,Methylene,14.027,CH2,InChI=1S/CH2/h1H2,[CH2],HZVOZRGWRWCICA-UHFFFAOYSA-N,5,0.6,28,3,NA,3,NA,9,1,NA,1493,160,NA,160,NA,480,53,NA,5,44
123166,Ethylenyl,27.05,C2H3,"InChI=1S/C2H3/c1-2/h1H,2H2",C=[CH],ORGHESHFQPYLAO-UHFFFAOYSA-N,5,1.2,6,NA,NA,NA,NA,4,NA,NA,338,NA,NA,NA,NA,225,NA,NA,2,10
123237,"Ethyl, 2,2,2-trifluoro-1-oxo-",97.02,C2F3O,"InChI=1S/C2F3O/c3-2(4,5)1-6",[C](=O)C(F)(F)F,WSNDAYQNZRJGMJ-UHFFFAOYSA-N,3,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
123247,Methylthio radical,47.1,CH3S,InChI=1S/CH3S/c1-2/h1H3,C[S],QSLPNSWXUQHVLP-UHFFFAOYSA-N,4,0.5,3,NA,NA,NA,NA,2,NA,NA,210,NA,NA,NA,NA,140,NA,NA,2,5
123271,Ethynyl,25.03,C2H,InChI=1S/C2H/c1-2/h1H,C#[C],XEHVFKKSDRMODV-UHFFFAOYSA-N,4,0.4,1,NA,NA,2,NA,2,NA,NA,72,NA,NA,143,NA,143,NA,NA,3,5
123358,"1H-Indene-1,2(3H)-dione",146.14,C9H6O2,"InChI=1S/C9H6O2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4H,5H2",C1C2=CC=CC=C2C(=O)C1=O,WFFZGYRTVIPBFN-UHFFFAOYSA-N,7,0.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
123362,Trimethylsilyl,73.19,C3H9Si,InChI=1S/C3H9Si/c1-4(2)3/h1-3H3,C[Si](C)C,DCERHCFNWRGHLK-UHFFFAOYSA-N,5,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
123370,Formyl radical,29.018,CHO,InChI=1S/CHO/c1-2/h1H,[CH]=O,CFHIDWOYWUOIHU-UHFFFAOYSA-N,4,1.2,40,4,NA,2,NA,32,NA,NA,2231,223,NA,112,NA,1785,NA,NA,4,78
123395,Edds,292.24,C10H16N2O8,"InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)",C(CNC(CC(=O)O)C(=O)O)NC(CC(=O)O)C(=O)O,VKZRWSNIWNFCIQ-UHFFFAOYSA-N,6,-6.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,1,2
123445,1-Aminoindan,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2",C1CC2=CC=CC=C2C1N,XJEVHMGJSYVQBQ-UHFFFAOYSA-N,7,1.2,5,NA,NA,22,NA,4,6,NA,387,NA,NA,1704,NA,310,465,NA,4,37
123472,Diethylaminosulfur trifluoride,161.19,C4H10F3NS,"InChI=1S/C4H10F3NS/c1-3-8(4-2)9(5,6)7/h3-4H2,1-2H3",CCN(CC)S(F)(F)F,CSJLBAMHHLJAAS-UHFFFAOYSA-N,6,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
123554,Methanesulfenic acid,64.11,CH4OS,"InChI=1S/CH4OS/c1-3-2/h2H,1H3",CSO,VLGWYKOEXANHJT-UHFFFAOYSA-N,7,0,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
123583,"7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene",153.22,C8H15N3,"InChI=1S/C8H15N3/c1-10-5-3-7-11-6-2-4-9-8(10)11/h2-7H2,1H3",CN1CCCN2C1=NCCC2,OEBXWWBYZJNKRK-UHFFFAOYSA-N,5,-0.1,1,1,NA,NA,NA,2,NA,NA,91,91,NA,NA,NA,182,NA,NA,3,4
123591,Buckminsterfullerene,720.6,C60,InChI=1S/C60/c1-2-5-6-3(1)8-12-10-4(1)9-11-7(2)17-21-13(5)23-24-14(6)22-18(8)28-20(12)30-26-16(10)15(9)25-29-19(11)27(17)37-41-31(21)33(23)43-44-34(24)32(22)42-38(28)48-40(30)46-36(26)35(25)45-39(29)47(37)55-49(41)51(43)57-52(44)50(42)56(48)59-54(46)53(45)58(55)60(57)59,C12=C3C4=C5C6=C1C7=C8C9=C1C%10=C%11C(=C29)C3=C2C3=C4C4=C5C5=C9C6=C7C6=C7C8=C1C1=C8C%10=C%10C%11=C2C2=C3C3=C4C4=C5C5=C%11C%12=C(C6=C95)C7=C1C1=C%12C5=C%11C4=C3C3=C5C(=C81)C%10=C23,XMWRBQBLMFGWIX-UHFFFAOYSA-N,10,16.4,16,2,1,8,NA,24,2,NA,900,113,56,450,NA,1350,113,NA,6,53
123600,Levalbuterol,239.31,C13H21NO3,"InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1",CC(C)(C)NC[C@@H](C1=CC(=C(C=C1)O)CO)O,NDAUXUAQIAJITI-LBPRGKRZSA-N,12,0.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,133,NA,NA,NA,NA,1,2
123619,Etoricoxib,358.8,C18H15ClN2O2S,"InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3",CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C,MNJVRJDLRVPLFE-UHFFFAOYSA-N,15,3.3,6,5,NA,NA,NA,5,NA,NA,353,294,NA,NA,NA,294,NA,NA,3,16
123630,Tazobactam,300.29,C10H12N4O5S,"InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1",C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)CN3C=CN=N3,LPQZKKCYTLCDGQ-WEDXCCLWSA-N,15,-2,1,1,NA,NA,NA,NA,NA,NA,55,55,NA,NA,NA,NA,NA,NA,2,2
123631,Gefitinib,446.9,C22H24ClFN4O3,"InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)",COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,XGALLCVXEZPNRQ-UHFFFAOYSA-N,15,4.1,4,1,NA,NA,NA,1,NA,NA,175,44,NA,NA,NA,44,NA,NA,3,6
123645,2-Azidoadenosine 5'-triphosphate,548.19,C10H15N8O13P3,"InChI=1S/C10H15N8O13P3/c11-7-4-8(15-10(14-7)16-17-12)18(2-13-4)9-6(20)5(19)3(29-9)1-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-3,5-6,9,19-20H,1H2,(H,24,25)(H,26,27)(H2,11,14,15)(H2,21,22,23)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=[N+]=[N-])N,QYNPRLMHSGVWIX-UUOKFMHZSA-N,5,-4.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
123648,5-Mercapto-2-nitro-benzoic acid,199.19,C7H5NO4S,"InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)",C1=CC(=C(C=C1S)C(=O)O)[N+](=O)[O-],GANZODCWZFAEGN-UHFFFAOYSA-N,7,1.7,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
123658,"D-Ribulose 1,5-bisphosphate",310.09,C5H12O11P2,"InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1",C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O,YAHZABJORDUQGO-NQXXGFSBSA-N,7,-4.8,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
123670,"[2-[2-[2-[Bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium",755.8,C40H43N4O11,"InChI=1S/C40H42N4O11/c1-24-6-12-30(43(20-36(45)46)21-37(47)48)34(16-24)53-14-15-54-35-17-25(7-13-31(35)44(22-38(49)50)23-39(51)52)40-28-10-8-26(41(2)3)18-32(28)55-33-19-27(42(4)5)9-11-29(33)40/h6-13,16-19H,14-15,20-23H2,1-5H3,(H3-,45,46,47,48,49,50,51,52)/p+1",CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)O)CC(=O)O,AHLCOZWIHCUFTN-UHFFFAOYSA-O,1,4.1,NA,1,NA,NA,NA,2,NA,NA,NA,68,NA,NA,NA,135,NA,NA,2,3
123673,"[(1R,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate",319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14+,15-,17-/m1/s1",CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O,JEJREKXHLFEVHN-VVQNWZRJSA-N,4,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
123675,"3,5-Diiodothyronine",525.08,C15H13I2NO4,"InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)",C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I,ZHSOTLOTTDYIIK-UHFFFAOYSA-N,10,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
123683,IB-Meca,510.3,C18H19IN6O4,"InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1",CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=CC=C4)I)O)O,HUJXGQILHAUCCV-MOROJQBDSA-N,11,0.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,67,NA,67,NA,NA,2,2
123684,Cholesterol hydroperoxide,418.7,C27H46O3,"InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21-12-16-27(30-29)17-20(28)11-15-26(27,5)24(21)13-14-25(22,23)4/h12,16,18-24,28-29H,6-11,13-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C[C@]4([C@@]3(CC[C@@H](C4)O)C)OO)C,CUIXDAUTEMBARD-JLLCDCETSA-N,6,7.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
123686,1-[2-[[3-(2-Cyanophenoxy)-2-hydroxypropyl]amino]ethyl]-3-phenylurea,354.4,C19H22N4O3,"InChI=1S/C19H22N4O3/c20-12-15-6-4-5-9-18(15)26-14-17(24)13-21-10-11-22-19(25)23-16-7-2-1-3-8-16/h1-9,17,21,24H,10-11,13-14H2,(H2,22,23,25)",C1=CC=C(C=C1)NC(=O)NCCNCC(COC2=CC=CC=C2C#N)O,HTLWRKRZKFAAAH-UHFFFAOYSA-N,7,1.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
123689,N8-Acetylspermidine,187.28,C9H21N3O,"InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)",CC(=O)NCCCCNCCCN,FONIWJIDLJEJTL-UHFFFAOYSA-N,9,-0.8,3,NA,NA,2,NA,NA,NA,NA,219,NA,NA,146,NA,NA,NA,NA,2,5
123692,1-[1-(1-Benzothiophen-2-yl)cyclohexyl]piperidine,299.5,C19H25NS,"InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2",C1CCC(CC1)(C2=CC3=CC=CC=C3S2)N4CCCCC4,RGSVXQJPSWZXOP-UHFFFAOYSA-N,11,5.3,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,154,NA,NA,77,NA,2,3
123699,Dimyristoyl phosphatidylserine,679.9,C34H66NO10P,"InChI=1S/C34H66NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(36)42-27-30(28-43-46(40,41)44-29-31(35)34(38)39)45-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h30-31H,3-29,35H2,1-2H3,(H,38,39)(H,40,41)/t30-,31+/m1/s1",CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCC,WKJDWDLHIOUPPL-JSOSNVBQSA-N,8,7.7,2,NA,NA,1,NA,NA,NA,NA,175,NA,NA,88,NA,NA,NA,NA,2,3
123727,CDP-ethanolamine,446.24,C11H20N4O11P2,"InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN)O)O,WVIMUEUQJFPNDK-PEBGCTIMSA-N,7,-7.2,1,NA,NA,1,NA,2,NA,NA,74,NA,NA,74,NA,148,NA,NA,3,4
123739,"8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione",386.4,C20H26N4O4,"InChI=1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3",CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C,FSUNYKAEJIVAHY-UHFFFAOYSA-N,7,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
123740,Butyrolactone i,424.4,C24H24O7,"InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m1/s1",CC(=CCC1=C(C=CC(=C1)C[C@@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C,NGOLMNWQNHWEKU-XMMPIXPASA-N,9,4.4,3,NA,NA,NA,NA,3,NA,NA,225,NA,NA,NA,NA,225,NA,NA,2,6
123755,5-Carboxyfluorescein,376.3,C21H12O7,"InChI=1S/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)",C1=CC2=C(C=C1C(=O)O)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O,NJYVEMPWNAYQQN-UHFFFAOYSA-N,6,2.9,3,NA,NA,NA,NA,1,NA,NA,220,NA,NA,NA,NA,73,NA,NA,2,4
123767,Norketamine,223.7,C12H14ClNO,"InChI=1S/C12H14ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-2,5-6H,3-4,7-8,14H2",C1CCC(C(=O)C1)(C2=CC=CC=C2Cl)N,BEQZHFIKTBVCAU-UHFFFAOYSA-N,8,1.7,1,NA,NA,3,NA,2,NA,NA,68,NA,NA,204,NA,136,NA,NA,3,6
123787,4-10-Semax,962.1,C44H59N13O10S,"InChI=1S/C44H59N13O10S/c1-68-17-15-29(45)38(62)53-32(13-14-36(58)59)41(65)57-35(20-27-22-48-24-52-27)43(67)55-33(18-25-8-3-2-4-9-25)42(66)54-31(12-7-16-49-44(46)47)40(64)56-34(39(63)51-23-37(60)61)19-26-21-50-30-11-6-5-10-28(26)30/h2-6,8-11,21-22,24,29,31-35,50H,7,12-20,23,45H2,1H3,(H,48,52)(H,51,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,57,65)(H,58,59)(H,60,61)(H4,46,47,49)/t29-,31-,32-,33-,34-,35-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)O)N,HAAUASBAIUJHAN-LXOXETEGSA-N,6,-2.9,2,NA,NA,1,NA,1,1,NA,148,NA,NA,74,NA,74,74,NA,4,5
123789,Tyr-gly-gly-phe-met-arg-phe,877,C42H56N10O9S,"InChI=1S/C42H56N10O9S/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46)/t30-,31-,32-,33-,34-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N,KTQKWSPZOZKAEE-LJADHVKFSA-N,4,-1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
123791,Tyr-gly-gly-phe-met-arg-gly-leu,900.1,C41H61N11O10S,"InChI=1S/C41H61N11O10S/c1-24(2)18-32(40(61)62)50-35(56)23-48-37(58)29(10-7-16-45-41(43)44)51-38(59)30(15-17-63-3)52-39(60)31(20-25-8-5-4-6-9-25)49-34(55)22-46-33(54)21-47-36(57)28(42)19-26-11-13-27(53)14-12-26/h4-6,8-9,11-14,24,28-32,53H,7,10,15-23,42H2,1-3H3,(H,46,54)(H,47,57)(H,48,58)(H,49,55)(H,50,56)(H,51,59)(H,52,60)(H,61,62)(H4,43,44,45)/t28-,29-,30-,31-,32-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,NVWLPCPCSZOUCO-XDIGFQIYSA-N,4,-2.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,2,2
123794,Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH,1052.2,C52H69N13O11,"InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C5=CN=CC=C5,UXGNARZDONUMMK-LRMQDCNJSA-N,7,2.2,1,NA,NA,2,NA,3,NA,NA,67,NA,NA,135,NA,202,NA,NA,3,6
123800,N(6)-Carboxymethyllysine,204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1",C(CCNCC(=O)O)C[C@@H](C(=O)O)N,NUXSIDPKKIEIMI-LURJTMIESA-N,6,-5.2,32,6,NA,3,NA,13,NA,1,1889,354,NA,177,NA,767,NA,59,5,55
123802,GcNeu,325.27,C11H19NO10,"InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11-/m0/s1",C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O,FDJKUWYYUZCUJX-AJKRCSPLSA-N,8,-4.1,NA,NA,1,NA,NA,2,NA,NA,NA,NA,68,NA,NA,136,NA,NA,2,3
123804,Kyotorphin,337.37,C15H23N5O4,"InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O,JXNRXNCCROJZFB-RYUDHWBXSA-N,8,-4.3,5,1,NA,NA,NA,3,NA,NA,369,74,NA,NA,NA,222,NA,NA,3,9
123805,Angiotensin (1-7),899,C41H62N12O11,"InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,PVHLMTREZMEJCG-GDTLVBQBSA-N,10,-3,23,9,2,10,NA,22,1,NA,1209,473,105,526,NA,1156,53,NA,6,67
123807,2-Chloro-N6-cyclopentyladenosine,369.8,C15H20ClN5O4,"InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1",C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,XSMYYYQVWPZWIZ-IDTAVKCVSA-N,10,1.8,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,124,NA,124,NA,NA,2,4
123808,8-Anilino-5-(4-anilino-5-sulfonaphthalen-1-yl)naphthalene-1-sulfonic acid,596.7,C32H24N2O6S2,"InChI=1S/C32H24N2O6S2/c35-41(36,37)29-15-7-13-25-23(17-19-27(31(25)29)33-21-9-3-1-4-10-21)24-18-20-28(34-22-11-5-2-6-12-22)32-26(24)14-8-16-30(32)42(38,39)40/h1-20,33-34H,(H,35,36,37)(H,38,39,40)",C1=CC=C(C=C1)NC2=C3C(=C(C=C2)C4=C5C=CC=C(C5=C(C=C4)NC6=CC=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O,SBYQPEKNMQWJQO-UHFFFAOYSA-N,8,6.6,12,NA,NA,1,NA,4,NA,NA,869,NA,NA,72,NA,290,NA,NA,3,17
123810,15-(4-Iodophenyl)pentadecanoic acid,444.4,C21H33IO2,"InChI=1S/C21H33IO2/c22-20-17-15-19(16-18-20)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(23)24/h15-18H,1-14H2,(H,23,24)",C1=CC(=CC=C1CCCCCCCCCCCCCCC(=O)O)I,YAONEUNUMVOKNQ-UHFFFAOYSA-N,5,8.5,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
123814,Angiotensin IV,774.9,C40H54N8O8,"InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/t24-,29-,30-,31-,32-,33-,34-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)N,QSBGWDDCOJYQGY-KOQODJNWSA-N,10,0.9,20,6,NA,1,NA,6,NA,NA,1356,407,NA,68,NA,407,NA,NA,4,33
123818,2-[Dodecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium,352.5,C17H39NO4P,"InChI=1S/C17H38NO4P/c1-5-6-7-8-9-10-11-12-13-14-16-21-23(19,20)22-17-15-18(2,3)4/h5-17H2,1-4H3/p+1",CCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,QBHFVMDLPTZDOI-UHFFFAOYSA-O,5,4.6,7,NA,3,2,NA,3,NA,NA,489,NA,209,140,NA,209,NA,NA,4,15
123822,5-Iodoacetamidofluorescein,515.299,C22H14INO6,"InChI=1S/C22H14INO6/c23-10-20(27)24-11-1-4-15-14(7-11)21(28)30-22(15)16-5-2-12(25)8-18(16)29-19-9-13(26)3-6-17(19)22/h1-9,25-26H,10H2,(H,24,27)",C1=CC2=C(C=C1NC(=O)CI)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O,UATCLPJEZJKNHE-UHFFFAOYSA-N,4,3.3,2,NA,NA,1,NA,7,NA,NA,161,NA,NA,80,NA,562,NA,NA,3,10
123824,"2,3,7,8,12,13,17,18,19,22-Decahydro-1H-corrin",306.4,C19H22N4,"InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2",C1CC2=NC1C3CCC(=N3)C=C4CCC(=N4)C=C5CCC(=C2)N5,PXOPDYTVWWQZEK-UHFFFAOYSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
123831,"N,N-Dimethylarginine",202.25,C8H18N4O2,"InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1",CN(C)C(=NCCC[C@@H](C(=O)O)N)N,YDGMGEXADBMOMJ-LURJTMIESA-N,10,-3.6,19,9,1,4,NA,15,NA,NA,919,435,48,193,NA,725,NA,NA,5,48
123834,"1,3-Dioxan-2-one",102.09,C4H6O3,InChI=1S/C4H6O3/c5-4-6-2-1-3-7-4/h1-3H2,C1COC(=O)OC1,YFHICDDUDORKJB-UHFFFAOYSA-N,6,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,131,NA,NA,1,2
123836,Dihydrotetrabenazine,319.4,C19H29NO3,"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3",CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC,WEQLWGNDNRARGE-UHFFFAOYSA-N,9,3.2,5,18,6,71,2,23,14,4,339,1219,406,4809,135,1558,948,271,8,143
123839,Furaptra,434.3,C18H14N2O11,"InChI=1S/C18H14N2O11/c21-14(22)5-20(6-15(23)24)9-3-10-8(1-11(9)29-7-16(25)26)2-12(30-10)17-19-4-13(31-17)18(27)28/h1-4H,5-7H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)",C1=C2C=C(OC2=CC(=C1OCC(=O)O)N(CC(=O)O)CC(=O)O)C3=NC=C(O3)C(=O)O,PDURUKZNVHEHGO-UHFFFAOYSA-N,5,1.2,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
123847,Cyclic ADP-ribose,541.3,C15H21N5O13P2,"InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O,BQOHYSXSASDCEA-KEOHHSTQSA-N,9,-5.7,4,2,NA,3,NA,14,NA,NA,252,126,NA,189,NA,883,NA,NA,4,23
123850,"2,3-Dihydroxypropyl 2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl hydrogen phosphate",378.23,C11H15N4O9P,"InChI=1S/C11H15N4O9P/c16-5-7(17)6-23-25(20,21)22-4-3-12-8-1-2-9(15(18)19)11-10(8)13-24-14-11/h1-2,7,12,16-17H,3-6H2,(H,20,21)",C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCOP(=O)(O)OCC(CO)O,IIAMEYUVJZGTTM-UHFFFAOYSA-N,5,-1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
123852,Desferrioxamine B(3-),557.7,C25H45N6O8,"InChI=1S/C25H45N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h2-20,26H2,1H3,(H,27,33)(H,28,34)/q-3",CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-],ZTZKLNOYBOAHJQ-UHFFFAOYSA-N,3,-2.4,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
123853,D-Phenylalanyl-L-2-piperidinecarbonyl-N-(4-nitro phenyl)-L-argininamide,552.6,C27H36N8O5,"InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23+/m1/s1",C1CCN([C@@H](C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C(=O)[C@@H](CC3=CC=CC=C3)N,YDMBNDUHUNWWRP-VJBWXMMDSA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
123854,Bis(sulfosuccinimidyl)suberate,528.5,C16H20N2O14S2,"InChI=1S/C16H20N2O14S2/c19-11-7-9(33(25,26)27)15(23)17(11)31-13(21)5-3-1-2-4-6-14(22)32-18-12(20)8-10(16(18)24)34(28,29)30/h9-10H,1-8H2,(H,25,26,27)(H,28,29,30)",C1C(C(=O)N(C1=O)OC(=O)CCCCCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O,VYLDEYYOISNGST-UHFFFAOYSA-N,7,-1,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,93,NA,NA,2,2
123865,Geneticin,496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1",C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-DJWUNRQOSA-N,12,-5.8,5,2,NA,3,NA,7,NA,NA,255,102,NA,153,NA,357,NA,NA,4,17
123869,"2-(2-Carboxyethyl)-1,1,1-trimethyldiazanium",147.2,C6H15N2O2,"InChI=1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1",C[N+](C)(C)NCCC(=O)O,PVBQYTCFVWZSJK-UHFFFAOYSA-O,3,-2.7,1,1,2,4,NA,6,NA,NA,68,82,136,271,NA,407,NA,NA,5,14
123870,Para-Iodoamphetamine,261.1,C9H12IN,"InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3",CC(CC1=CC=C(C=C1)I)N,VZPKOWYCGWOYRF-UHFFFAOYSA-N,7,2.4,2,3,NA,1,NA,NA,1,NA,147,221,NA,74,NA,NA,74,NA,4,7
123871,Topaquinone,211.17,C9H9NO5,"InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1",C1=C(C(=CC(=O)C1=O)O)C[C@@H](C(=O)O)N,YWRFBISQAMHSIX-YFKPBYRVSA-N,7,-4.1,1,NA,1,2,NA,2,NA,NA,82,NA,82,163,NA,163,NA,NA,4,6
123874,Glycerophosphorylethanolamine,215.14,C5H14NO6P,"InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)",C(COP(=O)(O)OCC(CO)O)N,JZNWSCPGTDBMEW-UHFFFAOYSA-N,6,-5.5,12,2,2,2,NA,10,NA,NA,799,133,133,133,NA,666,NA,NA,5,28
123875,N-Formyl-nle-leu-phe-nle-tyr-lys,824,C43H65N7O9,"InChI=1S/C43H65N7O9/c1-5-7-16-32(45-27-51)38(53)48-35(24-28(3)4)40(55)50-36(25-29-14-10-9-11-15-29)41(56)46-33(17-8-6-2)39(54)49-37(26-30-19-21-31(52)22-20-30)42(57)47-34(43(58)59)18-12-13-23-44/h9-11,14-15,19-22,27-28,32-37,52H,5-8,12-13,16-18,23-26,44H2,1-4H3,(H,45,51)(H,46,56)(H,47,57)(H,48,53)(H,49,54)(H,50,55)(H,58,59)/t32-,33-,34-,35-,36-,37-/m0/s1",CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC=O,XZMLMTGOWVWIRV-DUGSHLAESA-N,4,2.8,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
123878,"Deltorphin I, Ala(2)-",768.9,C37H52N8O10,"InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/t21-,25+,26+,27+,30+,31?/m1/s1",C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,CJAORFIPPWIGPG-OBUNQCGMSA-N,5,-1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
123880,Benzoyl-L-arginine ethyl ester,306.36,C15H22N4O3,"InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1",CCOC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=CC=CC=C1,YQDHCCVUYCIGSW-LBPRGKRZSA-N,6,0.7,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
123881,Sodium benzofuran isophthalate,838.8,C44H42N2O15,"InChI=1S/C44H42N2O15/c1-55-39-21-27-19-37(29-5-3-25(41(47)48)17-31(29)43(51)52)60-35(27)23-33(39)45-7-11-57-12-8-46(10-14-59-16-15-58-13-9-45)34-24-36-28(22-40(34)56-2)20-38(61-36)30-6-4-26(42(49)50)18-32(30)44(53)54/h3-6,17-24H,7-16H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)",COC1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)C(=O)O)C(=O)O)N4CCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)O)C(=O)O)OC,UGJCNRLBGKEGEH-UHFFFAOYSA-N,5,5.4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
123883,"2-[(2R,5S,8S,11S,14S,17R)-8-(Carboxymethyl)-17-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid",928,C45H53N9O11S,"InChI=1S/C45H53N9O11S/c1-25(2)19-30-40(60)47-31(20-26-24-46-29-12-7-6-11-28(26)29)41(61)49-33(22-37(56)57)43(63)48-32(21-36(55)54-16-14-53(15-17-54)27-9-4-3-5-10-27)42(62)50-34(23-38(58)59)44(64)52-39(45(65)51-30)35-13-8-18-66-35/h3-13,18,24-25,30-34,39,46H,14-17,19-23H2,1-2H3,(H,47,60)(H,48,63)(H,49,61)(H,50,62)(H,51,65)(H,52,64)(H,56,57)(H,58,59)/t30-,31+,32-,33+,34-,39+/m0/s1",CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C2=CC=CS2)CC(=O)O)CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)O)CC5=CNC6=CC=CC=C65,HAHANBGRLRTDGL-HKJVWEGHSA-N,8,1.4,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
123884,"[Leu8,des-Arg9]bradykinin",870,C41H63N11O10,"InChI=1S/C41H63N11O10/c1-24(2)20-28(40(61)62)48-36(57)31-14-8-17-50(31)38(59)29(23-53)49-34(55)27(21-25-10-4-3-5-11-25)47-33(54)22-46-35(56)30-13-7-18-51(30)39(60)32-15-9-19-52(32)37(58)26(42)12-6-16-45-41(43)44/h3-5,10-11,24,26-32,53H,6-9,12-23,42H2,1-2H3,(H,46,56)(H,47,54)(H,48,57)(H,49,55)(H,61,62)(H4,43,44,45)/t26-,27-,28-,29-,30-,31-,32-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N,BGAPYBBQGHUQNM-YYGRSCHNSA-N,8,-3.6,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
123886,"1-((3,5-Dichloro)-2,6-dihydroxy-4-methoxyphenyl)-1-hexanone",307.17,C13H16Cl2O4,"InChI=1S/C13H16Cl2O4/c1-3-4-5-6-7(16)8-11(17)9(14)13(19-2)10(15)12(8)18/h17-18H,3-6H2,1-2H3",CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O,VUDQSRFCCHQIIU-UHFFFAOYSA-N,6,4.6,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,140,NA,NA,2,3
123889,(2S)-2-Amino-6-[[2-(furan-2-yl)-2-oxoethyl]amino]hexanoic acid,254.28,C12H18N2O4,"InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)/t9-/m0/s1",C1=COC(=C1)C(=O)CNCCCC[C@@H](C(=O)O)N,YQHPCDPFXQXCMV-VIFPVBQESA-N,3,-1.9,3,NA,NA,NA,NA,1,NA,NA,217,NA,NA,NA,NA,72,NA,NA,2,4
123893,"Azacyclotridec-1-en-2-amine, N-(2-phenylcyclopentyl)-, cis-",340.5,C23H36N2,"InChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)/t21-,22-/m1/s1",C1CCCCCC(=NCCCCC1)N[C@@H]2CCC[C@@H]2C3=CC=CC=C3,RTRIXVOSRYRSBP-FGZHOGPDSA-N,5,6.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
123907,Lipid X,711.9,C34H66NO12P,"InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1",CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O,HEHQDWUWJVPREQ-XQJZMFRCSA-N,6,7.2,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
123908,Hydroxycitric acid,208.12,C6H8O8,"InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)",C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O,ZMJBYMUCKBYSCP-UHFFFAOYSA-N,7,-2.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,135,NA,NA,1,2
123909,Methylmalonyl-CoA,867.6,C25H40N7O19P3S,"InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12?,13-,16-,17-,18+,22-/m1/s1",CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,MZFOKIKEPGUZEN-FBMOWMAESA-N,6,-5.4,NA,4,NA,NA,NA,1,NA,NA,NA,267,NA,NA,NA,67,NA,NA,2,5
123910,Kdel sequence,503.5,C21H37N5O9,"InChI=1S/C21H37N5O9/c1-11(2)9-15(21(34)35)26-19(32)13(6-7-16(27)28)24-20(33)14(10-17(29)30)25-18(31)12(23)5-3-4-8-22/h11-15H,3-10,22-23H2,1-2H3,(H,24,33)(H,25,31)(H,26,32)(H,27,28)(H,29,30)(H,34,35)/t12-,13-,14?,15-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)[C@H](CCCCN)N,JBFQOLHAGBKPTP-NZATWWQASA-N,3,-6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
123911,Phosphohistidine,235.13,C6H10N3O5P,"InChI=1S/C6H10N3O5P/c10-6(11)5(9-15(12,13)14)1-4-2-7-3-8-4/h2-3,5H,1H2,(H,7,8)(H,10,11)(H3,9,12,13,14)/t5-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)O)NP(=O)(O)O,FDIKHVQUPVCJFA-YFKPBYRVSA-N,4,-2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,1,2
123912,alpha-D-Galactose 1-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O,HXXFSFRBOHSIMQ-FPRJBGLDSA-N,10,-3.8,3,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,59,NA,NA,2,4
123914,3'-Sialyllactose,633.6,C23H39NO19,"InChI=1S/C23H39NO19/c1-7(29)24-13-8(30)2-23(22(38)39,42-19(13)15(35)10(32)4-26)43-20-16(36)12(6-28)40-21(17(20)37)41-18(11(33)5-27)14(34)9(31)3-25/h3,8-21,26-28,30-37H,2,4-6H2,1H3,(H,24,29)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20-,21-,23-/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O,OIZGSVFYNBZVIK-FHHHURIISA-N,8,-7.5,1,NA,NA,2,NA,NA,NA,NA,66,NA,NA,131,NA,NA,NA,NA,2,3
123915,Statine,175.23,C8H17NO3,"InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1",CC(C)C[C@@H]([C@H](CC(=O)O)O)N,DFVFTMTWCUHJBL-BQBZGAKWSA-N,6,-2.4,6,NA,NA,NA,NA,NA,NA,NA,444,NA,NA,NA,NA,NA,NA,NA,1,6
123917,"3,4-Bis[(3-hydroxyphenyl)methyl]oxolan-2-one",298.3,C18H18O4,"InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2",C1C(C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O,HVDGDHBAMCBBLR-UHFFFAOYSA-N,8,3.3,1,1,NA,1,NA,4,NA,NA,63,63,NA,63,NA,250,NA,NA,4,7
123924,"4-(alpha-(4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylbenzamide",449.6,C28H39N3O2,"InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m1/s1",CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)OC)N3C[C@H](N(C[C@@H]3C)CC=C)C,KQWVAUSXZDRQPZ-UMTXDNHDSA-N,9,4.9,NA,NA,1,5,1,NA,3,NA,NA,NA,67,333,67,NA,200,NA,4,10
123929,Pristanic acid,298.5,C19H38O2,"InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)",CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O,PAHGJZDQXIOYTH-UHFFFAOYSA-N,10,8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,1,2
123932,Dopamine 4-O-sulfate,233.24,C8H11NO5S,"InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)",C1=CC(=C(C=C1CCN)O)OS(=O)(=O)O,DEKNNWJXAQTLFA-UHFFFAOYSA-N,6,-2.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,2,2
123933,DTSSP Crosslinker,564.6,C14H16N2O14S4,"InChI=1S/C14H16N2O14S4/c17-9-5-7(33(23,24)25)13(21)15(9)29-11(19)1-3-31-32-4-2-12(20)30-16-10(18)6-8(14(16)22)34(26,27)28/h7-8H,1-6H2,(H,23,24,25)(H,26,27,28)",C1C(C(=O)N(C1=O)OC(=O)CCSSCCC(=O)ON2C(=O)CC(C2=O)S(=O)(=O)O)S(=O)(=O)O,VOTJUWBJENROFB-UHFFFAOYSA-N,6,-2.1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
123934,"5-(4,6-Dichlorotriazinyl)aminofluorescein",495.3,C23H12Cl2N4O5,"InChI=1S/C23H12Cl2N4O5/c24-20-27-21(25)29-22(28-20)26-10-1-4-14-13(7-10)19(32)34-23(14)15-5-2-11(30)8-17(15)33-18-9-12(31)3-6-16(18)23/h1-9,30-31H,(H,26,27,28,29)",C1=CC2=C(C=C1NC3=NC(=NC(=N3)Cl)Cl)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O,HWQQCFPHXPNXHC-UHFFFAOYSA-N,4,5.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
123935,l-Alanyl-l-glutamine,217.22,C8H15N3O4,"InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N,HJCMDXDYPOUFDY-WHFBIAKZSA-N,11,-4.4,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
123938,gamma-Glutamylcysteine,250.27,C8H14N2O5S,"InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1",C(CC(=O)N[C@@H](CS)C(=O)O)[C@@H](C(=O)O)N,RITKHVBHSGLULN-WHFBIAKZSA-N,10,-3.8,14,1,1,13,NA,30,2,NA,881,63,63,818,NA,1889,126,NA,6,61
123953,Naadp,745.4,C21H28N6O18P3,"InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O,QOTXBMGJKFVZRD-HISDBWNOSA-O,9,-6.4,1,1,NA,10,NA,8,NA,NA,68,71,NA,679,NA,543,NA,NA,4,20
123956,1-[2-(Diphenylmethyl)oxyethyl]-4-(3-phenylprop-2-enyl)piperazine,412.6,C28H32N2O,"InChI=1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2",C1CN(CCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3)CC=CC4=CC=CC=C4,XFBDGHFDKJITGC-UHFFFAOYSA-N,5,5.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
123963,3-Hydroxymethylantipyrine,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c1-12-10(8-14)7-11(15)13(12)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3",CN1C(=CC(=O)N1C2=CC=CC=C2)CO,JBJKAGOWIZGVTR-UHFFFAOYSA-N,5,-0.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
123976,27-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)CO,FYHRJWMENCALJY-YSQMORBQSA-N,11,7.1,70,15,6,9,NA,61,NA,NA,4290,919,368,552,NA,3739,NA,NA,5,161
123977,Tyr-ile-gly-ser-arg,594.7,C26H42N8O8,"InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)/t14-,17-,18-,19-,21-/m0/s1",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,MWOGMBZGFFZBMK-LJZWMIMPSA-N,5,-5.3,1,NA,NA,1,NA,2,NA,NA,67,NA,NA,67,NA,134,NA,NA,3,4
123979,3-Carboxy-4-methyl-5-propyl-2-furanpropionic acid,240.25,C12H16O5,"InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)",CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C,WMCQWXZMVIETAO-UHFFFAOYSA-N,9,1.9,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
123984,"N-Ethyl-1,2-dimethyl-6-methylimino-N-phenylpyrimidin-4-amine",256.35,C15H20N4,"InChI=1S/C15H20N4/c1-5-19(13-9-7-6-8-10-13)15-11-14(16-3)18(4)12(2)17-15/h6-11H,5H2,1-4H3",CCN(C1=CC=CC=C1)C2=CC(=NC)N(C(=N2)C)C,JABSKGQQWUDVRU-UHFFFAOYSA-N,7,1.9,1,NA,NA,5,NA,NA,3,NA,68,NA,NA,339,NA,NA,203,NA,3,9
123985,e-64,357.41,C15H27N5O5,"InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1",CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O,LTLYEAJONXGNFG-DCAQKATOSA-N,10,-0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
123991,Dehydroalanine,87.08,C3H5NO2,"InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)",C=C(C(=O)O)N,UQBOJOOOTLPNST-UHFFFAOYSA-N,8,-0.1,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,NA,NA,NA,NA,NA,2,2
123993,"L-Tryptophan, N-(N(2)-(N-(N-(N-L-methionyl-L-alpha-glutamyl)-L-histidyl)-L-phenylalanyl)-L-arginyl)-",905,C42H56N12O9S,"InChI=1S/C42H56N12O9S/c1-64-17-15-28(43)36(57)50-31(13-14-35(55)56)38(59)53-33(20-26-22-46-23-49-26)40(61)52-32(18-24-8-3-2-4-9-24)39(60)51-30(12-7-16-47-42(44)45)37(58)54-34(41(62)63)19-25-21-48-29-11-6-5-10-27(25)29/h2-6,8-11,21-23,28,30-34,48H,7,12-20,43H2,1H3,(H,46,49)(H,50,57)(H,51,60)(H,52,61)(H,53,59)(H,54,58)(H,55,56)(H,62,63)(H4,44,45,47)/t28?,30-,31-,32-,33-,34-/m0/s1",CSCCC(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N,CLUQWSRYSHBBDD-DYXFYOPSSA-N,4,-2.3,2,1,NA,NA,NA,NA,NA,NA,160,80,NA,NA,NA,NA,NA,NA,2,3
123994,Dimethyl C7,880.1,C43H61N9O9S,"InChI=1S/C43H61N9O9S/c1-26(2)22-32(41(59)48-29(38(45)56)20-21-62-5)47-37(55)25-51(3)43(61)34(24-28-14-10-7-11-15-28)52(4)42(60)33(23-27-12-8-6-9-13-27)50-40(58)31(16-18-35(44)53)49-39(57)30-17-19-36(54)46-30/h6-15,26,29-34H,16-25H2,1-5H3,(H2,44,53)(H2,45,56)(H,46,54)(H,47,55)(H,48,59)(H,49,57)(H,50,58)/t29-,30-,31-,32-,33-,34-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCC(=O)N3,IEEBRBMEXFNVKU-CVUOCSEZSA-N,4,1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
123998,Crustacean erythrophore concentrating hormone,930,C45H59N11O11,"InChI=1S/C45H59N11O11/c1-24(2)17-31(52-40(62)29-14-15-37(59)50-29)41(63)54-33(20-36(46)58)43(65)53-32(18-25-9-4-3-5-10-25)42(64)55-34(23-57)45(67)56-16-8-13-35(56)44(66)49-22-38(60)51-30(39(47)61)19-26-21-48-28-12-7-6-11-27(26)28/h3-7,9-12,21,24,29-35,48,57H,8,13-20,22-23H2,1-2H3,(H2,46,58)(H2,47,61)(H,49,66)(H,50,59)(H,51,60)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t29-,30-,31-,32-,33-,34-,35-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)[C@@H]5CCC(=O)N5,XFGMPZRFMGBTDI-POFDKVPJSA-N,4,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
124007,"3-(1,2,5,6-Tetrahydropyrid-4-yl)pyrrolo(3,2-b)pyrid-5-one",215.25,C12H13N3O,"InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)",C1CNCC=C1C2=CNC3=C2NC(=O)C=C3,PJYVGMRFPFNZCT-UHFFFAOYSA-N,10,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
124021,beta-Glucogallin,332.26,C13H16O10,"InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,GDVRUDXLQBVIKP-HQHREHCSSA-N,9,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
124025,Proanthocyanidin A2,576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-LSBOWGMISA-N,8,2.4,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,NA,NA,NA,NA,NA,1,2
124034,Swertisin,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,ABRULANJVVJLFI-DGHBBABESA-N,5,0.5,2,NA,NA,NA,NA,1,NA,NA,156,NA,NA,NA,NA,78,NA,NA,2,3
124039,Fraxinellone,232.27,C14H16O3,"InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1",CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3,XYYAFLHHHZVPRN-GXTWGEPZSA-N,10,2.5,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
124042,D-Gluconamide,195.17,C6H13NO6,"InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/t2-,3-,4+,5-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C(=O)N)O)O)O)O)O,JCZPMGDSEAFWDY-SQOUGZDYSA-N,4,-4,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,NA,NA,NA,2,2
124052,Glabridin,324.4,C20H20O4,"InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1",CC1(C=CC2=C(O1)C=CC3=C2OC[C@H](C3)C4=C(C=C(C=C4)O)O)C,LBQIJVLKGVZRIW-ZDUSSCGKSA-N,11,3.9,2,2,NA,1,NA,2,NA,NA,135,135,NA,68,NA,135,NA,NA,4,7
124072,Tetrahydrocurcumin,372.4,C21H24O6,"InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3",COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O,LBTVHXHERHESKG-UHFFFAOYSA-N,10,2.8,8,1,NA,1,NA,7,NA,NA,537,67,NA,67,NA,470,NA,NA,4,17
124087,Desloratadine,310.8,C19H19ClN2,"InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2",C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4,JAUOIFJMECXRGI-UHFFFAOYSA-N,15,4.5,1,NA,NA,NA,NA,1,NA,NA,60,NA,NA,NA,NA,60,NA,NA,2,2
124093,Garenoxacin,426.4,C23H20F2N2O4,"InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1",C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F,NJDRXTDGYFKORP-LLVKDONJSA-N,10,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
124148,(s)-n-Methylsalsolinol,193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m0/s1",C[C@H]1C2=CC(=C(C=C2CCN1C)O)O,RKMGOUZXGHZLBJ-ZETCQYMHSA-N,6,1.5,NA,NA,NA,8,NA,1,7,NA,NA,NA,NA,673,NA,84,589,NA,3,16
124211,Skullcapflavone II,374.3,C19H18O8,"InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3",COC1=CC=CC(=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O,GMQFOKBGMKVUQZ-UHFFFAOYSA-N,7,2.9,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,83,NA,83,83,NA,3,3
124218,"Pyrimido[1,2-a]purin-10(1H)-one",187.16,C8H5N5O,"InChI=1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)",C1=CN2C(=O)C3=C(N=CN3)N=C2N=C1,ZREGNVKUSNORFO-UHFFFAOYSA-N,4,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
124219,Mollugin,284.31,C17H16O4,"InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3",CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C,VLGATXOTCNBWIT-UHFFFAOYSA-N,9,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
124240,Pirotiodecane,285.5,C16H31NOS,"InChI=1S/C16H31NOS/c1-2-3-4-5-6-7-8-9-14-19-15-13-17-12-10-11-16(17)18/h2-15H2,1H3",CCCCCCCCCCSCCN1CCCC1=O,VDPRSOCKHVPZRS-UHFFFAOYSA-N,5,4.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
124245,"2,3-Dihydroxy-4-(hydroxymethyl)cyclopent-2-en-1-one",144.12,C6H8O4,"InChI=1S/C6H8O4/c7-2-3-1-4(8)6(10)5(3)9/h3,7,9-10H,1-2H2",C1C(C(=C(C1=O)O)O)CO,FWFMIDXFUGYZMV-UHFFFAOYSA-N,4,-0.6,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
124246,Iguratimod,374.4,C17H14N2O6S,"InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)",CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3,ANMATWQYLIFGOK-UHFFFAOYSA-N,10,1.4,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,69,NA,69,NA,2,2
124247,"2,6-Dimethyl-L-tyrosine",209.24,C11H15NO3,"InChI=1S/C11H15NO3/c1-6-3-8(13)4-7(2)9(6)5-10(12)11(14)15/h3-4,10,13H,5,12H2,1-2H3,(H,14,15)/t10-/m0/s1",CC1=CC(=CC(=C1C[C@@H](C(=O)O)N)C)O,LSNDLIKCFHLFKO-JTQLQIEISA-N,7,-1,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
124318,Cyclocholine,102.15,C5H12NO,"InChI=1S/C5H12NO/c1-6(2-3-6)4-5-7/h7H,2-5H2,1H3/q+1",C[N+]1(CC1)CCO,RHRQMEQRKMIIQM-UHFFFAOYSA-N,4,-0.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
124319,N-Benzoyl-1-phenylalanyl-1-phenylalaninol acetate,444.5,C27H28N2O4,"InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1",CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3,VZPAURMDJZOGHU-SKCDSABHSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
124326,"2-[4,7-Bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid",303.31,C12H21N3O6,"InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)",C1CN(CCN(CCN1CC(=O)O)CC(=O)O)CC(=O)O,JHALWMSZGCVVEM-UHFFFAOYSA-N,7,-7.9,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
124357,omega-Aminoarginine,189.22,C6H15N5O2,"InChI=1S/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)NN,NCHSYZVVWKVWFQ-BYPYZUCNSA-N,7,-4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
124361,Avocettin,280.32,C15H20O5,"InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10?,11-,12-,15-/m1/s1",CC(C)C1CC[C@@]2(CO2)[C@@H]3[C@@H]1C=C(COC3=O)C(=O)O,JESMSCGUTIEROV-NOFREYILSA-N,6,1.4,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
124432,"Azetidine-2,4-dicarboxylic acid",145.11,C5H7NO4,"InChI=1S/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3-/m1/s1",C1[C@@H](N[C@H]1C(=O)O)C(=O)O,JMVIGOFRIJJUAW-PWNYCUMCSA-N,7,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
124499,5-Iodobenzovesamicol,433.3,C21H24INO,"InChI=1S/C21H24INO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1",C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@H]3O)C=CC=C4I,FHYAUNJNVMGZQN-NHCUHLMSSA-N,7,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124518,"1,2-Benzenediol, 4-(1-propyl-3-pyrrolidinyl)-",221.29,C13H19NO2,"InChI=1S/C13H19NO2/c1-2-6-14-7-5-11(9-14)10-3-4-12(15)13(16)8-10/h3-4,8,11,15-16H,2,5-7,9H2,1H3",CCCN1CCC(C1)C2=CC(=C(C=C2)O)O,BQPLSMZHGSFVSL-UHFFFAOYSA-N,1,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
124570,(4-Formylphenyl) hexadecyl hydrogen phosphate,426.5,C23H39O5P,"InChI=1S/C23H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-29(25,26)28-23-18-16-22(21-24)17-19-23/h16-19,21H,2-15,20H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCOP(=O)(O)OC1=CC=C(C=C1)C=O,WIHDVWUXTCBWQJ-UHFFFAOYSA-N,0,8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124579,Tetrachlorosalicylanilide,351,C13H7Cl4NO2,"InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20)",C1=CC=C(C=C1)NC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)O,BDOBMVIEWHZYDL-UHFFFAOYSA-N,5,5.5,1,NA,1,1,NA,NA,NA,NA,77,NA,77,77,NA,NA,NA,NA,3,3
124609,"1-Ethyl-4-(3-methoxyphenyl)-1,2,3,6-tetrahydropyridine",217.31,C14H19NO,"InChI=1S/C14H19NO/c1-3-15-9-7-12(8-10-15)13-5-4-6-14(11-13)16-2/h4-7,11H,3,8-10H2,1-2H3",CCN1CCC(=CC1)C2=CC(=CC=C2)OC,DNDWVWSRWMEFQT-UHFFFAOYSA-N,5,3.2,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,2,2
124815,MO beta DG,264.23,C10H16O8,"InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10?/m1/s1",CC1(OC[C@@H]2[C@H](O1)[C@@H]([C@H]([C@@H](O2)OC)O)O)C(=O)O,ZDZVLEQWFATHTF-VGMWHSNUSA-N,4,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
124844,"N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine",207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11/h4-5,7,10,13H,3,6,8H2,1-2H3",CCC(CC1=CC2=C(C=C1)OCO2)NC,USWVWJSAJAEEHQ-UHFFFAOYSA-N,7,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
124886,Glutathione,307.33,C10H17N3O6S,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,RWSXRVCMGQZWBV-WDSKDSINSA-N,15,-4.5,1647,358,191,1486,7,2766,220,22,44656,9707,5179,40291,190,74996,5965,596,8,6697
124896,Phosphocyclocreatine,223.12,C5H10N3O5P,"InChI=1S/C5H10N3O5P/c6-5-7(3-4(9)10)1-2-8(5)14(11,12)13/h6H,1-3H2,(H,9,10)(H2,11,12,13)",C1CN(C(=N)N1CC(=O)O)P(=O)(O)O,CUPWIVAPVWUAHI-UHFFFAOYSA-N,4,-2.4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,2,2
124898,2-Hydroxyethyl 12-hydroxyoctadecanoate,344.5,C20H40O4,"InChI=1S/C20H40O4/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-20(23)24-18-17-21/h19,21-22H,2-18H2,1H3",CCCCCCC(CCCCCCCCCCC(=O)OCCO)O,JVKUCNQGESRUCL-UHFFFAOYSA-N,4,5.9,2,NA,1,2,NA,1,NA,NA,145,NA,73,145,NA,73,NA,NA,4,6
124913,3-Amino-2-hydroxy-4-phenylbutanoic acid,195.21,C10H13NO3,"InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)",C1=CC=C(C=C1)CC(C(C(=O)O)O)N,LDSJMFGYNFIFRK-UHFFFAOYSA-N,5,-2,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,NA,NA,NA,NA,NA,1,2
124934,Val-Gly-Val-Ala-Pro-Gly,498.6,C22H38N6O7,"InChI=1S/C22H38N6O7/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31)/t13-,14-,17-,18-/m0/s1",C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](C(C)C)N,RLCSROTYKMPBDL-USJZOSNVSA-N,4,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
124985,Hypothiocyanite,75.09,CHNOS,InChI=1S/CHNOS/c2-1-4-3/h3H,C(#N)SO,ZCZCOXLLICTZAH-UHFFFAOYSA-N,9,0,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,207,NA,NA,1,3
125017,Desvenlafaxine,263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O,KYYIDSXMWOZKMP-UHFFFAOYSA-N,14,2.6,1,3,NA,1,NA,2,1,NA,62,187,NA,62,NA,125,62,NA,5,8
125105,"Phosphatidylinositol 4,5-diphosphate",494.17,C9H21O17P3,"InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t3?,4-,5+,6+,7-,8-,9-/m1/s1",C(C(COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)O)O,VQSJAWPFQCXIOB-VODLGYORSA-N,5,-7.8,6,NA,NA,1,NA,4,NA,NA,401,NA,NA,67,NA,267,NA,NA,3,11
125198,S-Propyl-L-cysteine,163.24,C6H13NO2S,"InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)",CCCSCC(C(=O)O)N,WAAGBMYUYFBZIW-UHFFFAOYSA-N,5,-1.8,3,NA,1,2,NA,1,NA,NA,243,NA,81,162,NA,81,NA,NA,4,7
125210,Phytolaccoside E,827,C42H66O16,"InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC,YRHWKFMGEDDGIJ-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,157,NA,NA,2,3
125249,Hippeastidine,319.4,C18H25NO4,"InChI=1S/C18H25NO4/c1-21-12-4-5-18-6-7-19(14(18)9-12)10-11-8-13(22-2)17(23-3)16(20)15(11)18/h8,12,14,20H,4-7,9-10H2,1-3H3",COC1CCC23CCN(C2C1)CC4=CC(=C(C(=C34)O)OC)OC,XQFCONVZHYBBOH-UHFFFAOYSA-N,6,2.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
125409,beta-D-Xylopyranose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O,SRBFZHDQGSBBOR-KKQCNMDGSA-N,7,-2.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
125416,3-(4-Methylphenyl)tropane-2-carboxylic acid methyl ester,273.37,C17H23NO2,"InChI=1S/C17H23NO2/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3/h4-7,13-16H,8-10H2,1-3H3/t13-,14+,15+,16-/m0/s1",CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C,MMKZDDDDODERSJ-JJXSEGSLSA-N,7,3,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,2,3
125428,"[(1R,5S,6R)-8-Azabicyclo[3.2.1]octan-6-yl] acetate",169.22,C9H15NO2,"InChI=1S/C9H15NO2/c1-6(11)12-9-5-7-3-2-4-8(9)10-7/h7-10H,2-5H2,1H3/t7-,8+,9-/m1/s1",CC(=O)O[C@@H]1C[C@H]2CCC[C@@H]1N2,HHXDJDWQQPSWHW-HRDYMLBCSA-N,5,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
125448,3-(4-Carboxybenzoyl)-2-quinolinecarboxaldehyde,305.3,C18H11NO4,"InChI=1S/C18H11NO4/c20-10-16-14(9-13-3-1-2-4-15(13)19-16)17(21)11-5-7-12(8-6-11)18(22)23/h1-10H,(H,22,23)",C1=CC=C2C(=C1)C=C(C(=N2)C=O)C(=O)C3=CC=C(C=C3)C(=O)O,MWNLTKCQHFZFHN-UHFFFAOYSA-N,4,2.9,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
125513,N-Methylaminobenzovesamicol,335.5,C22H28N2O,"InChI=1S/C22H28N2O/c1-23-20-9-5-8-18-14-22(25)21(15-19(18)20)24-12-10-17(11-13-24)16-6-3-2-4-7-16/h2-9,17,21-23,25H,10-15H2,1H3/t21-,22-/m1/s1/i1-1",[11CH3]NC1=CC=CC2=C1C[C@H]([C@@H](C2)O)N3CCC(CC3)C4=CC=CC=C4,UNEAIINSYNBMRP-QAYSAQNBSA-N,4,3.9,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
125516,Miridesap,340.37,C16H24N2O6,"InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1",C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O)C(=O)O,HZLAWYIBLZNRFZ-VXGBXAGGSA-N,12,0,7,NA,NA,NA,NA,2,NA,NA,579,NA,NA,NA,NA,165,NA,NA,2,9
125522,2-Ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one,197.27,C11H19NO2,"InChI=1S/C11H19NO2/c1-3-10-9(13)8-11(14-10)4-6-12(2)7-5-11/h10H,3-8H2,1-2H3",CCC1C(=O)CC2(O1)CCN(CC2)C,UNYWJQCJOSOOBE-UHFFFAOYSA-N,7,1,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
125538,Glucosylthiazolidine-4-carboxylic acid,283.3,C9H17NO7S,"InChI=1S/C9H17NO7S/c11-1-4(12)5(13)6(14)7(15)8-10-3(2-18-8)9(16)17/h3-8,10-15H,1-2H2,(H,16,17)/t3?,4-,5+,6-,7-,8?/m0/s1",C1C(NC(S1)[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)C(=O)O,JEPVUMTVFPQKQE-AAKCMJRZSA-N,4,-5.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
125558,"5,6-Methylenedioxy-2-aminoindane",177.2,C10H11NO2,"InChI=1S/C10H11NO2/c11-8-1-6-3-9-10(13-5-12-9)4-7(6)2-8/h3-4,8H,1-2,5,11H2",C1C(CC2=CC3=C(C=C21)OCO3)N,FQDRMHHCWZAXJM-UHFFFAOYSA-N,8,1.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,1,1
125559,"5,6-Methylenedioxy-2-methylaminoindan",191.23,C11H13NO2,"InChI=1S/C11H13NO2/c1-12-9-2-7-4-10-11(14-6-13-10)5-8(7)3-9/h4-5,9,12H,2-3,6H2,1H3",CNC1CC2=CC3=C(C=C2C1)OCO3,KNZKMFXEUONVMF-UHFFFAOYSA-N,4,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
125564,Blonanserin,367.5,C23H30FN3,"InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3",CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F,XVGOZDAJGBALKS-UHFFFAOYSA-N,15,5.5,2,3,NA,2,NA,NA,NA,NA,137,205,NA,137,NA,NA,NA,NA,3,7
125603,"3-Methoxy-4,5,6,7-tetrahydroisoxazolo(4,5-c)pyridine",154.17,C7H10N2O2,"InChI=1S/C7H10N2O2/c1-10-7-5-4-8-3-2-6(5)11-9-7/h8H,2-4H2,1H3",COC1=NOC2=C1CNCC2,XRVLJKIJKUKQSG-UHFFFAOYSA-N,6,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
125605,Pyrrolidin-3-ylmethanesulfonamide,164.23,C5H12N2O2S,"InChI=1S/C5H12N2O2S/c6-10(8,9)4-5-1-2-7-3-5/h5,7H,1-4H2,(H2,6,8,9)",C1CNCC1CS(=O)(=O)N,JFINOWIINSTUNY-UHFFFAOYSA-N,4,-1.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,2,2
125702,N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide,463.5,C25H25N3O6,"InChI=1S/C25H25N3O6/c1-16-12-23(30)34-21-13-18(9-10-19(16)21)27-24(31)20-8-5-11-28(20)22(29)14-26-25(32)33-15-17-6-3-2-4-7-17/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,26,32)(H,27,31)/t20-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)OCC4=CC=CC=C4,YWOXKKRKNGWXEG-FQEVSTJZSA-N,6,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
125782,Tanshinone iia sulfonic acid,374.4,C19H18O6S,"InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)",CC1=C(OC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C)S(=O)(=O)O,UJCACMLMPLLRGW-UHFFFAOYSA-N,5,3.4,3,NA,NA,NA,NA,2,NA,NA,205,NA,NA,NA,NA,137,NA,NA,2,5
125922,"1,2,3-Trimethoxy-5-[2-(4-methoxyphenyl)ethenyl]benzene",300.3,C18H20O4,"InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3",COC1=CC=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC,GGFQQRXTLIJXNY-UHFFFAOYSA-N,4,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
125937,Dianoside G,973.1,C48H76O20,"InChI=1S/C48H76O20/c1-43(2)13-15-48(16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(51)47(6,41(60)61)27(44)9-12-46(26,45)5)42(62)68-40-36(59)37(67-39-35(58)33(56)30(53)24(19-50)65-39)31(54)25(66-40)20-63-38-34(57)32(55)29(52)23(18-49)64-38/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C,IEJFXRHTMBOACN-UHFFFAOYSA-N,4,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
126041,Ectoine,142.16,C6H10N2O2,"InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",CC1=NCC[C@H](N1)C(=O)O,WQXNXVUDBPYKBA-YFKPBYRVSA-N,6,-0.8,3,NA,NA,1,NA,5,NA,NA,214,NA,NA,71,NA,357,NA,NA,3,9
126054,Adenosine amine congener,576.6,C28H32N8O6,"InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24-,25-,28-/m1/s1",C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O,JFRJCQJVFMHZOO-QZHHGCDDSA-N,8,0.2,1,1,1,NA,NA,2,1,NA,71,71,71,NA,NA,143,71,NA,5,6
126117,3-O-Methyltolcapone,287.27,C15H13NO5,"InChI=1S/C15H13NO5/c1-9-3-5-10(6-4-9)14(17)11-7-12(16(19)20)15(18)13(8-11)21-2/h3-8,18H,1-2H3",CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-],VCNSNEJUGBEWTA-UHFFFAOYSA-N,5,3.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
126205,"N,N-Methylethylphenylcarbamate",179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-3-11(2)10(12)13-9-7-5-4-6-8-9/h4-8H,3H2,1-2H3",CCN(C)C(=O)OC1=CC=CC=C1,CMEHRSPFSMBENE-UHFFFAOYSA-N,4,1.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
126225,"7-Chloro-2-ethenyl-3,4,5,6-tetrahydro-4-methylthieno(4,3,2-ef)(3)benzazepine",263.8,C14H14ClNS,"InChI=1S/C14H14ClNS/c1-3-12-10-8-16(2)7-6-9-11(15)4-5-13(17-12)14(9)10/h3-5H,1,6-8H2,2H3",CN1CCC2=C(C=CC3=C2C(=C(S3)C=C)C1)Cl,WKXSXFYQPCWZOS-UHFFFAOYSA-N,8,4.2,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
126280,Indatraline,292.2,C16H15Cl2N,"InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1",CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl,SVFXPTLYMIXFRX-XJKSGUPXSA-N,9,4.4,NA,NA,NA,4,NA,4,NA,NA,NA,NA,NA,322,NA,322,NA,NA,2,8
126290,Cymegesolate,510.7,C32H46O5,"InChI=1S/C32H46O5/c1-20-18-25-26(13-16-31(5)27(25)14-17-32(31,21(2)33)37-22(3)34)30(4)15-12-24(19-28(20)30)36-29(35)11-10-23-8-6-7-9-23/h18-19,23-27H,6-17H2,1-5H3/t24-,25+,26-,27-,30+,31-,32-/m0/s1",CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=C[C@H](CC4)OC(=O)CCC5CCCC5)C,WAHQVRCNDCHDIB-QZYSPNBYSA-N,4,6.3,4,5,NA,NA,NA,1,NA,NA,232,290,NA,NA,NA,58,NA,NA,3,10
126312,"(3r)-8-[(2r,3s)-3-Heptyloxiran-2-yl]oct-1-ene-4,6-diyn-3-ol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17-/m1/s1",CCCCCCC[C@H]1[C@H](O1)CC#CC#C[C@@H](C=C)O,GVLDSGIQZAFIAN-IXDOHACOSA-N,5,4.5,2,NA,NA,NA,NA,3,NA,NA,157,NA,NA,NA,NA,236,NA,NA,2,5
126332,beta-Apopolygamatin,366.4,C21H18O6,"InChI=1S/C21H18O6/c1-23-15-6-4-11-7-13-9-25-21(22)19(13)17(18(11)20(15)24-2)12-3-5-14-16(8-12)27-10-26-14/h3-6,8,17H,7,9-10H2,1-2H3/t17-/m1/s1",COC1=C(C2=C(CC3=C([C@@H]2C4=CC5=C(C=C4)OCO5)C(=O)OC3)C=C1)OC,URJOZSLMTIRWFW-QGZVFWFLSA-N,4,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
126359,"1,4-Bis(2-chloroethyl)-1,4-diazoniabicyclo[2.2.1]heptane",225.16,C9H18Cl2N2,"InChI=1S/C9H18Cl2N2/c10-1-3-12-5-7-13(9-12,4-2-11)8-6-12/h1-9H2/q+2",C1C[N+]2(CC[N+]1(C2)CCCl)CCCl,MOWWNCUQNURBRK-UHFFFAOYSA-N,4,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
126388,"N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(1-pyrrolidinyl)ethylamine",301.3,C15H22Cl2N2,"InChI=1S/C15H22Cl2N2/c1-18(10-11-19-7-2-3-8-19)9-6-13-4-5-14(16)15(17)12-13/h4-5,12H,2-3,6-11H2,1H3",CN(CCC1=CC(=C(C=C1)Cl)Cl)CCN2CCCC2,ASGIQUHBAVIOTI-UHFFFAOYSA-N,9,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
126402,2-(4-Morpholino)ethyl-1-phenylcyclohexane-1-carboxylate,317.4,C19H27NO3,"InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2",C1CCC(CC1)(C2=CC=CC=C2)C(=O)OCCN3CCOCC3,RQHKZUBCUZVZEF-UHFFFAOYSA-N,8,3.3,13,3,1,7,1,16,3,NA,906,209,70,488,70,1115,209,NA,7,44
126437,Furamidine,304.3,C18H16N4O,"InChI=1S/C18H16N4O/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)",C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C(=N)N)C(=N)N,ZJHZBDRZEZEDGB-UHFFFAOYSA-N,10,2.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
126532,Leu-val-val-tyr-pro-trp-thr-gln-arg-phe,1308.5,C65H93N15O14,"InChI=1S/C65H93N15O14/c1-34(2)29-43(66)55(84)77-53(36(5)6)61(90)78-52(35(3)4)60(89)75-48(30-39-21-23-41(82)24-22-39)63(92)80-28-14-20-50(80)59(88)74-47(32-40-33-71-44-18-12-11-17-42(40)44)58(87)79-54(37(7)81)62(91)73-46(25-26-51(67)83)57(86)72-45(19-13-27-70-65(68)69)56(85)76-49(64(93)94)31-38-15-9-8-10-16-38/h8-12,15-18,21-24,33-37,43,45-50,52-54,71,81-82H,13-14,19-20,25-32,66H2,1-7H3,(H2,67,83)(H,72,86)(H,73,91)(H,74,88)(H,75,89)(H,76,85)(H,77,84)(H,78,90)(H,79,87)(H,93,94)(H4,68,69,70)/t37-,43+,45+,46+,4",C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)O,NBQSSMDPPLHNDC-GSOGOTFGSA-N,4,-0.5,2,1,NA,NA,NA,NA,NA,NA,158,79,NA,NA,NA,NA,NA,NA,2,3
126565,Lestaurtinib,439.5,C26H21N3O4,"InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1",C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O,UIARLYUEJFELEN-LROUJFHJSA-N,12,2.2,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
126569,"2-Amino-3-(5-fluoro-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-YL)-propionic acid",217.15,C7H8FN3O4,"InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1",C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)F,DBWPFHJYSTVBCZ-BYPYZUCNSA-N,9,-4.4,2,NA,NA,1,NA,5,1,NA,162,NA,NA,81,NA,404,81,NA,4,9
126601,"Piperidine,4-[2-(3,4-dichlorophenoxy)ethyl]-1-pentyl-, hydrochloride (1:1)",344.3,C18H27Cl2NO,"InChI=1S/C18H27Cl2NO/c1-2-3-4-10-21-11-7-15(8-12-21)9-13-22-16-5-6-17(19)18(20)14-16/h5-6,14-15H,2-4,7-13H2,1H3",CCCCCN1CCC(CC1)CCOC2=CC(=C(C=C2)Cl)Cl,YZBWAGOXUQPJKK-UHFFFAOYSA-N,1,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
126688,Amthamine,157.24,C6H11N3S,"InChI=1S/C6H11N3S/c1-4-5(2-3-7)10-6(8)9-4/h2-3,7H2,1H3,(H2,8,9)",CC1=C(SC(=N1)N)CCN,LHVRFUVVRXGZPV-UHFFFAOYSA-N,8,0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
126717,"1-Cyclopropyl-4-phenyl-1,2,3,6-tetrahydropyridine",199.29,C14H17N,"InChI=1S/C14H17N/c1-2-4-12(5-3-1)13-8-10-15(11-9-13)14-6-7-14/h1-5,8,14H,6-7,9-11H2",C1CC1N2CCC(=CC2)C3=CC=CC=C3,MKRFCRDQIWFSRP-UHFFFAOYSA-N,4,3.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
126720,"4-Cyclopropyl-1-methyl-1,2,3,6-tetrahydropyridine",137.22,C9H15N,"InChI=1S/C9H15N/c1-10-6-4-9(5-7-10)8-2-3-8/h4,8H,2-3,5-7H2,1H3",CN1CCC(=CC1)C2CC2,NLSPANXHFZMFDD-UHFFFAOYSA-N,4,1.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
126727,Homoanatoxin,179.26,C11H17NO,"InChI=1S/C11H17NO/c1-2-11(13)9-5-3-4-8-6-7-10(9)12-8/h5,8,10,12H,2-4,6-7H2,1H3/t8-,10-/m1/s1",CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2,VVMQRZZXKNDPOT-PSASIEDQSA-N,5,1.3,NA,1,NA,NA,NA,1,1,NA,NA,81,NA,NA,NA,81,81,NA,3,3
126756,"1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine",337.4,C19H19N3O3,"InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3",CC1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3,JACAAXNEHGBPOQ-UHFFFAOYSA-N,6,2.7,NA,NA,NA,1,1,3,3,NA,NA,NA,NA,79,79,236,236,NA,4,8
126758,"1-(4-Aminophenyl)-3-methylcarbamoyl-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine",352.4,C19H20N4O3,"InChI=1S/C19H20N4O3/c1-11-7-13-8-16-17(26-10-25-16)9-15(13)18(22-23(11)19(24)21-2)12-3-5-14(20)6-4-12/h3-6,8-9,11H,7,10,20H2,1-2H3,(H,21,24)",CC1CC2=CC3=C(C=C2C(=NN1C(=O)NC)C4=CC=C(C=C4)N)OCO3,SMGACXZFVXKEAX-UHFFFAOYSA-N,9,2.6,2,NA,NA,1,NA,2,NA,NA,150,NA,NA,75,NA,150,NA,NA,3,5
126765,"(7R)-7-Methyl-3-prop-2-ynoxy-4,5,6,7-tetrahydro-[1,2]thiazolo[4,5-c]pyridine",208.28,C10H12N2OS,"InChI=1S/C10H12N2OS/c1-3-4-13-10-8-6-11-5-7(2)9(8)14-12-10/h1,7,11H,4-6H2,2H3/t7-/m1/s1",C[C@@H]1CNCC2=C1SN=C2OCC#C,TUJJAFCGWFLDFE-SSDOTTSWSA-N,4,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
126769,N-(1-Methyl-5-indolyl)-N'-(3-pyridyl)urea,266.3,C15H14N4O,"InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20)",CN1C=CC2=C1C=CC(=C2)NC(=O)NC3=CN=CC=C3,OJZZJTLBYXHUSJ-UHFFFAOYSA-N,8,1.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,1,2
126793,"(2,4,6,7-Tetrahydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-5-yl) dihydrogen phosphate",322.1,C6H12O11P2,"InChI=1S/C6H12O11P2/c7-1-2(8)5-6(17-19(13,14)16-5)3(9)4(1)15-18(10,11)12/h1-9H,(H,13,14)(H2,10,11,12)",C1(C(C(C(C2C1OP(=O)(O2)O)O)OP(=O)(O)O)O)O,OZXJLESGLSBOFI-UHFFFAOYSA-N,4,-4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
126801,N-Methylnornicotinium,163.24,C10H15N2,"InChI=1S/C10H15N2/c1-12-7-3-4-9(8-12)10-5-2-6-11-10/h3-4,7-8,10-11H,2,5-6H2,1H3/q+1/t10-/m0/s1",C[N+]1=CC=CC(=C1)[C@@H]2CCCN2,CPKAGSYXQGNYON-JTQLQIEISA-N,4,0.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
126891,Artemisinin B,266.33,C15H22O4,"InChI=1S/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13-,15-/m1/s1",C[C@@H]1CC[C@H]([C@@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O,PVBSTLWHHZPUSK-JDRMZHCHSA-N,4,1.3,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
126941,Methotrexate,454.4,C20H22N8O5,"InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1",CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,FBOZXECLQNJBKD-ZDUSSCGKSA-N,16,-1.8,27,62,1,6,1,25,9,NA,875,2010,32,195,32,810,292,NA,7,131
126985,"(2S)-2-[[(2R)-3-[2,3-Di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoic acid",997.5,C57H108N2O9S,"InChI=1S/C57H108N2O9S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-53(61)58-52(56(64)59-51(46-60)57(65)66)49-69-48-50(68-55(63)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-67-54(62)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-52,60H,4-49H2,1-3H3,(H,58,61)(H,59,64)(H,65,66)/t50?,51-,52-/m0/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)O,DEXMLDCINRCPNE-VHJYOLMMSA-N,4,20.3,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
127043,"7-N,N-Dimethylaminosulfonyl-4-(2,1,3-benzoxadiazolyl)isothiocyanate",284.3,C9H8N4O3S2,"InChI=1S/C9H8N4O3S2/c1-13(2)18(14,15)7-4-3-6(10-5-17)8-9(7)12-16-11-8/h3-4H,1-2H3",CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N=C=S,SUOZAUUDBKHLHQ-UHFFFAOYSA-N,5,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
127126,Bromoacetylalprenololmenthane,481.5,C24H37BrN2O3,"InChI=1S/C24H37BrN2O3/c1-5-8-18-9-6-7-10-21(18)30-17-20(28)16-26-24(4)13-11-19(12-14-24)23(2,3)27-22(29)15-25/h5-7,9-10,19-20,26,28H,1,8,11-17H2,2-4H3,(H,27,29)",CC1(CCC(CC1)C(C)(C)NC(=O)CBr)NCC(COC2=CC=CC=C2CC=C)O,UAXZWLFRPNDCMX-UHFFFAOYSA-N,8,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
127151,Vestra,313.4,C19H23NO3,"InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1",CCOC1=CC=CC=C1O[C@@H]([C@H]2CNCCO2)C3=CC=CC=C3,CBQGYUDMJHNJBX-RTBURBONSA-N,13,3,7,4,1,12,NA,7,6,NA,412,235,59,706,NA,412,353,NA,6,37
127195,"(2S)-6-[5-[(3As,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid",523.6,C23H33N5O7S,"InChI=1S/C23H33N5O7S/c29-17(7-2-1-6-16-21-15(13-36-16)26-23(35)27-21)24-11-4-3-5-14(22(33)34)25-18(30)10-12-28-19(31)8-9-20(28)32/h8-9,14-16,21H,1-7,10-13H2,(H,24,29)(H,25,30)(H,33,34)(H2,26,27,35)/t14-,15-,16-,21-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2,KWNGAZCDAJSVLC-OSAWLIQMSA-N,5,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
127296,1-Diphosinositol pentakisphosphate,740.02,C6H19O27P7,"InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3+,4-,5-,6?/m1/s1",[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,UPHPWXPNZIOZJL-GCVPSNMTSA-N,7,-11.4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,2,2
127299,N(alpha)-(2-Methyl-4-oxocyclopentanecarbonyl)-L-histidyl-L-prolinamide,375.4,C18H25N5O4,"InChI=1S/C18H25N5O4/c1-10-5-12(24)7-13(10)17(26)22-14(6-11-8-20-9-21-11)18(27)23-4-2-3-15(23)16(19)25/h8-10,13-15H,2-7H2,1H3,(H2,19,25)(H,20,21)(H,22,26)/t10-,13+,14+,15+/m1/s1",C[C@@H]1CC(=O)C[C@@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N,MVRLGJKFVUDFCR-KJEVXHAQSA-N,4,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
127404,Isamoltan,274.36,C16H22N2O2,"InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3",CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O,XVTVPGKWYHWYAD-UHFFFAOYSA-N,9,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
127441,Prolame,329.5,C21H31NO2,"InChI=1S/C21H31NO2/c1-21-10-9-17-16-6-4-15(24)13-14(16)3-5-18(17)19(21)7-8-20(21)22-11-2-12-23/h4,6,13,17-20,22-24H,2-3,5,7-12H2,1H3/t17-,18-,19+,20+,21+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCO)CCC4=C3C=CC(=C4)O,FRZIQVNLLGECCX-MJCUULBUSA-N,4,4.5,2,NA,NA,NA,NA,3,NA,NA,163,NA,NA,NA,NA,245,NA,NA,2,5
127532,"2,5-Dioxopyrrolidin-1-yl 2-(acetylthio)acetate",231.23,C8H9NO5S,"InChI=1S/C8H9NO5S/c1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12/h2-4H2,1H3",CC(=O)SCC(=O)ON1C(=O)CCC1=O,FLCQLSRLQIPNLM-UHFFFAOYSA-N,5,-0.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
127639,"5-Hydroxytryptamine-4,7-dione",206.2,C10H10N2O3,"InChI=1S/C10H10N2O3/c11-2-1-5-4-12-9-6(13)3-7(14)10(15)8(5)9/h3-4,12-13H,1-2,11H2",C1=C(C2=C(C(=CN2)CCN)C(=O)C1=O)O,VLVFDKFQRBITDV-UHFFFAOYSA-N,4,-1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
127676,Emate,349.4,C18H23NO4S,"InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)N,RVKFQAJIXCZXQY-CBZIJGRNSA-N,10,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
127681,Acetylcarnitine arginyl amide,360.43,C15H30N5O5,"InChI=1S/C15H29N5O5/c1-10(21)25-11(9-20(2,3)4)8-13(22)19-12(14(23)24)6-5-7-18-15(16)17/h11-12H,5-9H2,1-4H3,(H5-,16,17,18,19,22,23,24)/p+1/t11-,12+/m1/s1",CC(=O)O[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[N+](C)(C)C,TYAKLKJKQKTTMI-NEPJUHHUSA-O,4,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
127708,11-Hydroxy-N-n-propylnoraporphine,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-2-10-20-11-9-13-5-3-7-15-18(13)16(20)12-14-6-4-8-17(21)19(14)15/h3-8,16,21H,2,9-12H2,1H3",CCCN1CCC2=C3C1CC4=C(C3=CC=C2)C(=CC=C4)O,WZJSIHGOLMMBAL-UHFFFAOYSA-N,7,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
127757,"(S)-3-(8-(Dimethylaminomethyl)-6,7,8,9-tetrahydropyrido(1,2-a)indol-10-yl)-4-(1-methyl-3-indolyl)-1H-pyrrole-2,5-dione hydrochloride",452.5,C28H28N4O2,"InChI=1S/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/t17-/m0/s1",CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C5C[C@H](CCN5C6=CC=CC=C64)CN(C)C,FXGHOAZJQNLNFD-KRWDZBQOSA-N,8,3.4,2,NA,NA,NA,NA,1,NA,NA,143,NA,NA,NA,NA,71,NA,NA,2,3
127766,Foslevodopa,277.17,C9H12NO7P,"InChI=1S/C9H12NO7P/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H2,14,15,16)/t6-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)OP(=O)(O)O,YNDMEEULGSTYJT-LURJTMIESA-N,5,-4,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,1,3
127856,N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,253.34,C17H19NO,"InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19)",C1CC(C1)C(=O)NCCC2=CC=CC3=CC=CC=C32,GLXSBZGTGMPDKH-UHFFFAOYSA-N,7,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
127857,"1-Acetoxy-2,5-dioxopyrrolidine-3-sulfonic acid",237.19,C6H7NO7S,"InChI=1S/C6H7NO7S/c1-3(8)14-7-5(9)2-4(6(7)10)15(11,12)13/h4H,2H2,1H3,(H,11,12,13)",CC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O,MDUQWFYJHRLNRN-UHFFFAOYSA-N,5,-1.2,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
127887,Fluoroclebopride,391.9,C20H23ClFN3O2,"InChI=1S/C20H23ClFN3O2/c1-27-19-11-18(23)17(21)10-16(19)20(26)24-15-6-8-25(9-7-15)12-13-2-4-14(22)5-3-13/h2-5,10-11,15H,6-9,12,23H2,1H3,(H,24,26)",COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=C(C=C3)F)Cl)N,HKDIGEWWDHALIS-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
127894,Tezampanel,279.34,C13H21N5O2,"InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1",C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CCC3=NNN=N3)C(=O)O,ZXFRFPSZAKNPQQ-YTWAJWBKSA-N,10,-0.8,NA,NA,NA,2,NA,5,2,NA,NA,NA,NA,146,NA,365,146,NA,3,9
127923,"3-(3,4-Difluorophenyl)-4-(4-(methylsulfonyl)phenyl)-2(5H)-furanone",350.3,C17H12F2O4S,"InChI=1S/C17H12F2O4S/c1-24(21,22)12-5-2-10(3-6-12)13-9-23-17(20)16(13)11-4-7-14(18)15(19)8-11/h2-8H,9H2,1H3",CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC(=C(C=C3)F)F,INRQTVDUZFESAO-UHFFFAOYSA-N,8,2.5,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
128001,Protosappanin A,272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2",C1C(=O)COC2=C(C=CC(=C2)O)C3=CC(=C(C=C31)O)O,MUKYVRVYBBYJSI-UHFFFAOYSA-N,6,2,2,NA,NA,2,NA,1,NA,NA,169,NA,NA,169,NA,85,NA,NA,3,5
128019,"alpha-Amino-2'-chloro-5-(phosphonomethyl)(1,1'-biphenyl)-3-propanoic acid",369.73,C16H17ClNO5P,"InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)/t15-/m0/s1",C1=CC=C(C(=C1)C2=CC(=CC(=C2)CP(=O)(O)O)C[C@@H](C(=O)O)N)Cl,VBRJFXSFCYEZMQ-HNNXBMFYSA-N,8,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
128185,"5-S-Cysteinyl-3,4-dihydroxyphenylacetic acid",287.29,C11H13NO6S,"InChI=1S/C11H13NO6S/c12-6(11(17)18)4-19-8-2-5(3-9(14)15)1-7(13)10(8)16/h1-2,6,13,16H,3-4,12H2,(H,14,15)(H,17,18)/t6-/m0/s1",C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)CC(=O)O,VXENIQYLJYCIHB-LURJTMIESA-N,3,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
128197,Biocytin hydrazide,386.5,C16H30N6O3S,"InChI=1S/C16H30N6O3S/c17-10(15(24)22-18)5-3-4-8-19-13(23)7-2-1-6-12-14-11(9-26-12)20-16(25)21-14/h10-12,14H,1-9,17-18H2,(H,19,23)(H,22,24)(H2,20,21,25)/t10-,11-,12-,14-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCC[C@@H](C(=O)NN)N)NC(=O)N2,XSXHTPJCSHZYFJ-MNXVOIDGSA-N,5,-1.2,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
128229,Uralsaponin A,822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-MOGLOQIBSA-N,12,3.7,11,4,NA,9,NA,20,1,NA,576,209,NA,471,NA,1047,52,NA,5,45
128232,"1,5-Pyrimidino-6,9-purinophane",358.4,C16H18N6O2S,"InChI=1S/C16H18N6O2S/c1-20-15(23)11-4-2-7-25-14-12-13(17-9-18-14)22(10-19-12)6-3-5-21(8-11)16(20)24/h8-10H,2-7H2,1H3",CN1C(=O)C2=CN(C1=O)CCCN3C=NC4=C3N=CN=C4SCCC2,SJWPTBFNZAZFSH-UHFFFAOYSA-N,4,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
128389,2'-Iodospiperone,521.4,C23H25FIN3O2,"InChI=1S/C23H25FIN3O2/c24-17-8-9-19(20(25)15-17)21(29)7-4-12-27-13-10-23(11-14-27)22(30)26-16-28(23)18-5-2-1-3-6-18/h1-3,5-6,8-9,15H,4,7,10-14,16H2,(H,26,30)",C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=C(C=C(C=C4)F)I,WNZBTQBAZJTZST-UHFFFAOYSA-N,8,3.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
128412,Clausenamide,297.3,C18H19NO3,"InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1",CN1[C@@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O,WGYGSZOQGYRGIP-MWDXBVQZSA-N,5,1.5,7,4,NA,NA,NA,2,NA,NA,568,325,NA,NA,NA,162,NA,NA,3,13
128428,[O-(1-O-Palmitoyl-2-O-[6-(1-pyrenyl)hexanoyl]-L-glycero-3-phospho)choline]anion,795,C46H69NO8P,"InChI=1S/C46H68NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-25-43(48)52-35-41(36-54-56(50,51)53-34-33-47(2,3)4)55-44(49)26-20-17-18-22-37-27-28-40-30-29-38-23-21-24-39-31-32-42(37)46(40)45(38)39/h21,23-24,27-32,41H,5-20,22,25-26,33-36H2,1-4H3/p+1/t41-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1,YUSSRHTYLXAJFX-VQJSHJPSSA-O,0,12.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
128493,4-Amino-3-hydroxyphenylethylamine,152.19,C8H12N2O,"InChI=1S/C8H12N2O/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,11H,3-4,9-10H2",C1=CC(=C(C=C1CCN)O)N,IUAIZBWUVPEDFW-UHFFFAOYSA-N,4,-1.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
128503,Sdz-nvi-085,279.4,C15H21NO2S,"InChI=1S/C15H21NO2S/c1-16-6-7-18-14-9-11-10(8-12(14)16)13(17-2)4-5-15(11)19-3/h4-5,12,14H,6-9H2,1-3H3/t12-,14-/m1/s1",CN1CCO[C@H]2[C@H]1CC3=C(C=CC(=C3C2)SC)OC,SLMAGYSTRWJTMF-TZMCWYRMSA-N,7,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
128535,Hydroxypropentofylline,322.36,C15H22N4O4,"InChI=1S/C15H22N4O4/c1-10(20)6-4-5-7-19-14(22)12-13(17(3)15(19)23)16-9-18(12)8-11(2)21/h9,11,21H,4-8H2,1-3H3",CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C)O,HNFYOKRWFUQBIE-UHFFFAOYSA-N,5,-0.4,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
128537,"Sulfamide, N,N-dimethyl-N'-((8alpha)-6-propylergolin-8-yl)-",404.6,C21H32N4O2S,"InChI=1S/C21H32N4O2S/c1-4-10-24-14-16(23-28(26,27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-22-19)11-20(18)24/h7-9,13,16,18,20,22-23H,4-6,10-12,14H2,1-3H3/t16-,18?,20+/m0/s1",CCCN1C[C@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(CC)CC,WXDTTZQKSMHWCD-LYNLNPNLSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
128563,Salvinorin A,432.5,C23H28O8,"InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1",CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)C4=COC=C4)C)C(=O)OC,OBSYBRPAKCASQB-AGQYDFLVSA-N,16,2.5,2,1,NA,NA,NA,1,NA,NA,137,68,NA,NA,NA,68,NA,NA,3,4
128585,"7-Methyl-6,8-bis(methylthio)pyrrolo(1,2-a)pyrazine",224.4,C10H12N2S2,"InChI=1S/C10H12N2S2/c1-7-9(13-2)8-6-11-4-5-12(8)10(7)14-3/h4-6H,1-3H3",CC1=C(N2C=CN=CC2=C1SC)SC,MYLBTCQBKAKUTJ-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
128605,"Dicyclohexyl 2,3-epoxysuccinate",296.36,C16H24O5,"InChI=1S/C16H24O5/c17-15(19-11-7-3-1-4-8-11)13-14(21-13)16(18)20-12-9-5-2-6-10-12/h11-14H,1-10H2/t13-,14-/m0/s1",C1CCC(CC1)OC(=O)[C@@H]2[C@H](O2)C(=O)OC3CCCCC3,BFNPKMCCSOGPLI-KBPBESRZSA-N,3,3.4,3,NA,NA,NA,NA,NA,NA,NA,225,NA,NA,NA,NA,NA,NA,NA,1,3
128618,Nbbcc,268.31,C16H16N2O2,"InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3",CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2,WGNGIELOOKACSB-UHFFFAOYSA-N,7,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
128646,"3,7-Dihydroxytropolone",154.12,C7H6O4,"InChI=1S/C7H6O4/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H3,8,9,10,11)",C1=CC(=O)C(=C(C(=C1)O)O)O,HQLHJCFATKAUSO-UHFFFAOYSA-N,7,0.2,1,1,NA,NA,NA,NA,NA,1,77,77,NA,NA,NA,NA,NA,77,3,3
128682,Dihydroethidium,315.4,C21H21N3,"InChI=1S/C21H21N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,21H,2,22-23H2,1H3",CCN1C(C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N)C4=CC=CC=C4,XYJODUBPWNZLML-UHFFFAOYSA-N,7,3.9,17,4,3,16,NA,51,1,NA,913,215,161,859,NA,2739,54,NA,6,92
128837,Lysyllysine,274.36,C12H26N4O3,"InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N,NVGBPTNZLWRQSY-UWVGGRQHSA-N,7,-4.6,7,NA,NA,1,NA,1,NA,NA,498,NA,NA,71,NA,71,NA,NA,3,9
128853,"3,3',4',5,5',7-Hexahydroxyflavylium",303.24,C15H11O7,"InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1",C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O,JKHRCGUTYDNCLE-UHFFFAOYSA-O,10,NULL,4,1,NA,NA,NA,7,NA,NA,255,64,NA,NA,NA,446,NA,NA,3,12
128859,3-Oxooctanoic acid,158.19,C8H14O3,"InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)",CCCCCC(=O)CC(=O)O,FWNRRWJFOZIGQZ-UHFFFAOYSA-N,9,1.6,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
128861,Cyanidin,287.24,C15H11O6,"InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O)O,VEVZSMAEJFVWIL-UHFFFAOYSA-O,11,NULL,12,2,NA,2,NA,20,NA,NA,736,123,NA,123,NA,1227,NA,NA,4,36
128890,9-(3-Azido-2-hydroxypropyl)adenine,234.22,C8H10N8O,"InChI=1S/C8H10N8O/c9-7-6-8(12-3-11-7)16(4-13-6)2-5(17)1-14-15-10/h3-5,17H,1-2H2,(H2,9,11,12)",C1=NC(=C2C(=N1)N(C=N2)CC(CN=[N+]=[N-])O)N,IJZBHUWBMUCDEO-UHFFFAOYSA-N,6,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
128904,1-Methyl-4-{[4-({4-[(1-methylpyridinium-4-yl)amino]phenyl}carbamoyl)phenyl]amino}quinolinium,461.6,C29H27N5O,"InChI=1S/C29H25N5O/c1-33-18-15-25(16-19-33)30-22-11-13-24(14-12-22)32-29(35)21-7-9-23(10-8-21)31-27-17-20-34(2)28-6-4-3-5-26(27)28/h3-20H,1-2H3,(H,32,35)/p+2",C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=CC=[N+](C5=CC=CC=C45)C,PMCURUPNDHFYCG-UHFFFAOYSA-P,8,5.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
128919,Xaliproden,381.4,C24H22F3N,"InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2",C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC3=CC4=CC=CC=C4C=C3,WJJYZXPHLSLMGE-UHFFFAOYSA-N,10,6.2,5,1,1,1,NA,4,NA,NA,400,80,80,80,NA,320,NA,NA,5,12
128930,4-Hydroxy-4-phenylhexanamide,207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-2-12(15,9-8-11(13)14)10-6-4-3-5-7-10/h3-7,15H,2,8-9H2,1H3,(H2,13,14)",CCC(CCC(=O)N)(C1=CC=CC=C1)O,BBCCWJBOCIVAJN-UHFFFAOYSA-N,5,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
128935,2-[Hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium,296.28,C11H23NO6P,"InChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-9-18-19(14,15)17-7-6-12(3,4)5/h1,6-9H2,2-5H3/p+1",CC(=C)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C,ZSZRUEAFVQITHH-UHFFFAOYSA-O,2,-0.1,NA,NA,NA,1,NA,2,2,NA,NA,NA,NA,64,NA,127,127,NA,3,5
128956,"(17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl) 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3",CCC(=CC(=O)CC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C1=C(C(=O)OC1=O)C)O)O)O)C=C,VAIBGAONSFVVKI-UHFFFAOYSA-N,5,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
128994,Dehydrotanshinone II A,292.3,C19H16O3,"InChI=1S/C19H16O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h4-7,9H,8H2,1-3H3",CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C,PURTYNPVRFEUEN-UHFFFAOYSA-N,6,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129016,"1,3-Dimethyl-1,2,3,4-tetrahydroisoquinoline",161.24,C11H15N,"InChI=1S/C11H15N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-6,8-9,12H,7H2,1-2H3",CC1CC2=CC=CC=C2C(N1)C,OASVVFGGGPJVPM-UHFFFAOYSA-N,6,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
129198,3-N-(2-Fluoroethyl)spiperone,441.5,C25H29F2N3O2,"InChI=1S/C25H29F2N3O2/c26-14-18-29-19-30(22-5-2-1-3-6-22)25(24(29)32)12-16-28(17-13-25)15-4-7-23(31)20-8-10-21(27)11-9-20/h1-3,5-6,8-11H,4,7,12-19H2",C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCF)CCCC(=O)C4=CC=C(C=C4)F,MNARAEXGMVEFDO-UHFFFAOYSA-N,5,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
129211,Tamsulosin,408.5,C20H28N2O5S,"InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1",CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N,DRHKJLXJIQTDTD-OAHLLOKOSA-N,16,2.7,1,15,NA,5,NA,4,NA,NA,67,798,NA,266,NA,213,NA,NA,4,25
129228,Rufinamide,238.19,C10H8F2N4O,"InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)",C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F,POGQSBRIGCQNEG-UHFFFAOYSA-N,13,0.7,1,1,NA,NA,NA,3,NA,NA,65,65,NA,NA,NA,194,NA,NA,3,5
129236,N-(2-Aminoethyl)-5-chloroisoquinoline-8-sulfonamide,285.75,C11H12ClN3O2S,"InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2",C1=CC(=C2C=CN=CC2=C1S(=O)(=O)NCCN)Cl,OGKYMFFYOWUTKV-UHFFFAOYSA-N,8,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
129283,3-Nitro-2-pyridinesulfenyl chloride,190.61,C5H3ClN2O2S,InChI=1S/C5H3ClN2O2S/c6-11-5-4(8(9)10)2-1-3-7-5/h1-3H,C1=CC(=C(N=C1)SCl)[N+](=O)[O-],WTKQMHWYSBWUBE-UHFFFAOYSA-N,5,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
129290,Planinin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m1/s1",COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-LYDRAKHJSA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
129308,1-Methyl-4-(4'-acetamidophenyl)pyridinium,227.28,C14H15N2O,"InChI=1S/C14H14N2O/c1-11(17)15-14-5-3-12(4-6-14)13-7-9-16(2)10-8-13/h3-10H,1-2H3/p+1",CC(=O)NC1=CC=C(C=C1)C2=CC=[N+](C=C2)C,CBYFCTZDCHHFOQ-UHFFFAOYSA-O,4,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
129367,2-(7-Amino-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid,233.22,C12H11NO4,"InChI=1S/C12H11NO4/c1-6-8-3-2-7(13)4-10(8)17-12(16)9(6)5-11(14)15/h2-4H,5,13H2,1H3,(H,14,15)",CC1=C(C(=O)OC2=C1C=CC(=C2)N)CC(=O)O,QEQDLKUMPUDNPG-UHFFFAOYSA-N,5,0.6,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
129433,Glutamyl-glycyl-valyl-tyrosyl-valyl-histidyl-prolyl-valine,899,C42H62N10O12,"InChI=1S/C42H62N10O12/c1-21(2)33(49-31(54)19-45-36(57)27(43)13-14-32(55)56)39(60)47-28(16-24-9-11-26(53)12-10-24)37(58)50-34(22(3)4)40(61)48-29(17-25-18-44-20-46-25)41(62)52-15-7-8-30(52)38(59)51-35(23(5)6)42(63)64/h9-12,18,20-23,25,27-30,33-35,53H,7-8,13-17,19,43H2,1-6H3,(H,45,57)(H,47,60)(H,48,61)(H,49,54)(H,50,58)(H,51,59)(H,55,56)(H,63,64)/t25?,27-,28-,29-,30-,33-,34-,35-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2C=NC=N2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N,IBKGTULCXOYHFE-SEQYDFDVSA-N,4,-2,NA,1,NA,1,NA,NA,1,NA,NA,84,NA,84,NA,NA,84,NA,3,3
129456,"5-(1-Azabicyclo[2.2.1]heptan-3-yl)-3-methyl-1,2,4-oxadiazole",179.22,C9H13N3O,"InChI=1S/C9H13N3O/c1-6-10-9(13-11-6)8-5-12-3-2-7(8)4-12/h7-8H,2-5H2,1H3",CC1=NOC(=N1)C2CN3CCC2C3,JRYHRRQEXVCFPV-UHFFFAOYSA-N,8,0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129472,"2-[(8S,9S,10S,11S,13S,14S,17R)-13-Formyl-11-hydroxy-10-methyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl hydrogen sulfate",428.5,C21H32O7S,"InChI=1S/C21H32O7S/c1-20-8-6-15(23)10-14(20)2-4-16-17-5-3-13(7-9-28-29(25,26)27)21(17,12-22)11-18(24)19(16)20/h12-14,16-19,24H,2-11H2,1H3,(H,25,26,27)/t13-,14?,16+,17+,18+,19-,20+,21+/m1/s1",C[C@]12CCC(=O)CC1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4CCOS(=O)(=O)O)C=O)O,HVANFPMHKAMILB-XKNCWEQSSA-N,4,1.8,1,3,NA,4,NA,5,NA,NA,54,162,NA,216,NA,270,NA,NA,4,13
129529,"1-Methyl-4-(2'-ethylphenyl)-1,2,3,6-tetrahydropyridine",201.31,C14H19N,"InChI=1S/C14H19N/c1-3-12-6-4-5-7-14(12)13-8-10-15(2)11-9-13/h4-8H,3,9-11H2,1-2H3",CCC1=CC=CC=C1C2=CCN(CC2)C,MEWZYEZVAPPYOR-UHFFFAOYSA-N,4,3.5,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,1,2
129658,2-[[(2R)-2-Hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium,707,C38H77NO8P,"InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/p+1/t36-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,RFVFQQWKPSOBED-PSXMRANNSA-O,2,12.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
129695,1-Naphthylacetylspermine,370.5,C22H34N4O,"InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)",C1=CC=C2C(=C1)C=CC=C2CC(=O)NCCCNCCCCNCCCN,ZUINPPQIQARTKX-UHFFFAOYSA-N,8,2,1,1,NA,3,NA,8,1,NA,73,73,NA,218,NA,581,73,NA,5,14
129788,1-Methyl-4-cyclohexylpyridinium,176.28,C12H18N,"InChI=1S/C12H18N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3/q+1",C[N+]1=CC=C(C=C1)C2CCCCC2,BZUHSKZWFUGXDP-UHFFFAOYSA-N,4,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
129790,Isooncodine,241.24,C14H11NO3,"InChI=1S/C14H11NO3/c1-7-3-4-15-13-8-6-11(18-2)10(16)5-9(8)14(17)12(7)13/h3-6,16H,1-2H3",CC1=C2C(=NC=C1)C3=CC(=C(C=C3C2=O)O)OC,ZGTNOBINDHBZID-UHFFFAOYSA-N,4,2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129846,8-Dehydrocholesterol,384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21,23-24,28H,6-8,10-17H2,1-5H3/t19-,21+,23-,24+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,VUKORTMHZDZZFR-BXAZICILSA-N,8,7.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
129930,1-((1-(2-(Trifluoromethyl)pyrimidin-4-yl)piperidin-4-yl)methyl)pyrrolidin-2-one,328.33,C15H19F3N4O,"InChI=1S/C15H19F3N4O/c16-15(17,18)14-19-6-3-12(20-14)21-8-4-11(5-9-21)10-22-7-1-2-13(22)23/h3,6,11H,1-2,4-5,7-10H2",C1CC(=O)N(C1)CC2CCN(CC2)C3=NC(=NC=C3)C(F)(F)F,KEWFMWJJMGQBAN-UHFFFAOYSA-N,4,1.9,4,4,NA,NA,NA,NA,NA,NA,344,344,NA,NA,NA,NA,NA,NA,2,8
129989,"11-[[4-[4-(Diethylamino)butyl]-1-piperidinyl]acetyl]-5,11-dihydro-6H-pyrido[2,3-B][1,4]benzodiazepin-6-one",463.6,C27H37N5O2,"InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)",CCN(CC)CCCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,BCUGCHZRMKTPMU-UHFFFAOYSA-N,7,3.1,3,NA,NA,NA,NA,NA,NA,NA,247,NA,NA,NA,NA,NA,NA,NA,1,3
129993,"2'-Methylspiro-(1-azabicyclo(2.2.2.)octane-3,4'-(1,3)-dioxolane)",183.25,C10H17NO2,"InChI=1S/C10H17NO2/c1-8-12-7-10(13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10?/m1/s1",C[C@@H]1OCC2(O1)CN3CCC2CC3,NUCNXJPAVKOMRW-HNHGDDPOSA-N,6,0.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
130021,(3-Aminopropyl)(n-butyl)phosphinic acid,179.2,C7H18NO2P,"InChI=1S/C7H18NO2P/c1-2-3-6-11(9,10)7-4-5-8/h2-8H2,1H3,(H,9,10)",CCCCP(=O)(CCCN)O,ONNMDRQRSGKZCN-UHFFFAOYSA-N,10,-2.7,9,2,NA,NA,NA,1,NA,NA,674,150,NA,NA,NA,75,NA,NA,3,12
130022,3-Aminopropyl-cyclohexylmethylphosphinic acid,219.26,C10H22NO2P,"InChI=1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)",C1CCC(CC1)CP(=O)(CCCN)O,XOESDNIUAWGCLU-UHFFFAOYSA-N,8,-1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
130045,"1-Methyl-4-(2'-aminophenyl)-1,2,3,6-tetrahydropyridine",188.27,C12H16N2,"InChI=1S/C12H16N2/c1-14-8-6-10(7-9-14)11-4-2-3-5-12(11)13/h2-6H,7-9,13H2,1H3",CN1CCC(=CC1)C2=CC=CC=C2N,BRFNXNYQQYJJAQ-UHFFFAOYSA-N,5,2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
130051,Conduritol aziridine,161.16,C6H11NO4,"InChI=1S/C6H11NO4/c8-3-1-2(7-1)4(9)6(11)5(3)10/h1-11H/t1-,2+,3-,4-,5+,6+/m0/s1",[C@H]12[C@H](N1)[C@@H]([C@H]([C@@H]([C@H]2O)O)O)O,UVCVKSCVWUWBRS-UZAAGFTCSA-N,4,-3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
130056,Bullatacin,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3",CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O,MBABCNBNDNGODA-UHFFFAOYSA-N,7,9.7,NA,1,NA,NA,NA,1,2,NA,NA,76,NA,NA,NA,76,152,NA,3,4
130151,"5,5'-Dihydroxy-4,4'-bitryptamine",350.4,C20H22N4O2,"InChI=1S/C20H22N4O2/c21-7-5-11-9-23-13-1-3-15(25)19(17(11)13)20-16(26)4-2-14-18(20)12(6-8-22)10-24-14/h1-4,9-10,23-26H,5-8,21-22H2",C1=CC(=C(C2=C1NC=C2CCN)C3=C(C=CC4=C3C(=CN4)CCN)O)O,KEVPJLBSMTXTHH-UHFFFAOYSA-N,3,1.7,1,NA,NA,NA,NA,4,NA,NA,90,NA,NA,NA,NA,359,NA,NA,2,5
130165,"4,4-Dimethyl-2,3-dihydro-1,2-benzoselenazine",226.19,C10H13NSe,"InChI=1S/C10H13NSe/c1-10(2)7-11-12-9-6-4-3-5-8(9)10/h3-6,11H,7H2,1-2H3",CC1(CN[Se]C2=CC=CC=C21)C,FXRYWOJYVGJZLE-UHFFFAOYSA-N,8,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
130176,2-[2-(Methylamino)-2-(3-methylthiophen-2-yl)ethyl]aniline,246.37,C14H18N2S,"InChI=1S/C14H18N2S/c1-10-7-8-17-14(10)13(16-2)9-11-5-3-4-6-12(11)15/h3-8,13,16H,9,15H2,1-2H3",CC1=C(SC=C1)C(CC2=CC=CC=C2N)NC,NYBKYOYUKBCNAB-UHFFFAOYSA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
130186,1-(2-(Bis-(4-fluorophenyl)methoxy)ethyl)-4-(2-(4-azido-3-iodophenyl)ethyl)piperazine,603.4,C27H28F2IN5O,"InChI=1S/C27H28F2IN5O/c28-23-6-2-21(3-7-23)27(22-4-8-24(29)9-5-22)36-18-17-35-15-13-34(14-16-35)12-11-20-1-10-26(32-33-31)25(30)19-20/h1-10,19,27H,11-18H2",C1CN(CCN1CCC2=CC(=C(C=C2)N=[N+]=[N-])I)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,KLFMCCLJVZSQJO-UHFFFAOYSA-N,3,6.9,1,NA,1,1,NA,NA,1,NA,100,NA,100,100,NA,NA,100,NA,4,4
130211,N-Isobutyryl-L-cysteine,191.25,C7H13NO3S,"InChI=1S/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1",CC(C)C(=O)N[C@@H](CS)C(=O)O,BWBQXMAXLAHHTK-YFKPBYRVSA-N,5,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
130313,Sulbactam,233.24,C8H11NO5S,"InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1",CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C,FKENQMMABCRJMK-RITPCOANSA-N,13,-1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,103,NA,NA,1,2
130348,"5'-O-(4,4'-Dimethoxytrityl)thymidine-3'-O-(2,4-dinitrophenyl) succinate",810.8,C41H38N4O14,"InChI=1S/C41H38N4O14/c1-25-23-43(40(49)42-39(25)48)36-22-34(59-38(47)20-19-37(46)58-33-18-13-29(44(50)51)21-32(33)45(52)53)35(57-36)24-56-41(26-7-5-4-6-8-26,27-9-14-30(54-2)15-10-27)28-11-16-31(55-3)17-12-28/h4-18,21,23,34-36H,19-20,22,24H2,1-3H3,(H,42,48,49)/t34-,35+,36+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OC(=O)CCC(=O)OC6=C(C=C(C=C6)[N+](=O)[O-])[N+](=O)[O-],XVOZHFAFSYOEEW-LIVOIKKVSA-N,4,5.2,NA,NA,NA,1,NA,2,2,NA,NA,NA,NA,81,NA,162,162,NA,3,5
130424,"(5S)-5-(7-Benzofuranyl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",327.8,C19H18ClNO2,"InChI=1S/C19H18ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,6,8-10,16,22H,5,7,11H2,1H3/t16-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl,RUSANBIFMAXXSJ-MRXNPFEDSA-N,8,4.4,NA,1,2,3,NA,NA,2,NA,NA,84,167,251,NA,NA,167,NA,4,8
130438,"(2S)-2-[[3,5-Bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-4-carbonyl]amino]pentanedioic acid",426.4,C19H26N2O9,"InChI=1S/C19H26N2O9/c1-5-29-18(27)13-9(3)20-10(4)14(19(28)30-6-2)15(13)16(24)21-11(17(25)26)7-8-12(22)23/h11,15,20H,5-8H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t11-/m0/s1",CCOC(=O)C1=C(NC(=C(C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)OCC)C)C,CJTAMIFGKIJNOV-NSHDSACASA-N,0,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
130500,[Benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium,234.28,C11H16N5O,"InChI=1S/C11H16N5O/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16/h5-8H,1-4H3/q+1",CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1,CLZISMQKJZCZDN-UHFFFAOYSA-N,3,1.4,2,1,NA,NA,NA,NA,NA,NA,159,80,NA,NA,NA,NA,NA,NA,2,3
130556,Proanthocyanidin B2,578.5,C30H26O12,"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2",C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-UHFFFAOYSA-N,8,2.4,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,NA,NA,NA,1,2
130560,Zincov,302.33,C12H22N4O5,"InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8?/m0/s1",C[C@@H](C(=O)NCC(=O)N)NC(=O)C(CC(C)C)C(=O)NO,FGSNBBSHVNLDMX-JAMMHHFISA-N,5,-1.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
130600,2-Methoxyisobutylisonitrile,113.16,C6H11NO,"InChI=1S/C6H11NO/c1-6(2,8-4)5-7-3/h5H2,1-2,4H3",CC(C)(C[N+]#[C-])OC,LJJFNFYPZOHRHM-UHFFFAOYSA-N,4,0.4,1,2,1,2,2,3,2,1,47,94,52,94,94,157,94,52,8,14
130606,N-(6-Methoxy-8-quinolyl)-4-toluenesulfonamide,328.4,C17H16N2O3S,"InChI=1S/C17H16N2O3S/c1-12-5-7-15(8-6-12)23(20,21)19-16-11-14(22-2)10-13-4-3-9-18-17(13)16/h3-11,19H,1-2H3",CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OC)C=CC=N3,HKRNYOZJJMFDBV-UHFFFAOYSA-N,9,3,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
130609,"1-Methyl-4-(1-methylpyrrol-2-yl)-3,6-dihydro-2H-pyridine",176.26,C11H16N2,"InChI=1S/C11H16N2/c1-12-8-5-10(6-9-12)11-4-3-7-13(11)2/h3-5,7H,6,8-9H2,1-2H3",CN1CCC(=CC1)C2=CC=CN2C,YWYSUHMRUGHTHJ-UHFFFAOYSA-N,6,0.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
130611,Kifunensine,232.19,C8H12N2O6,"InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5+,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H]2N1C(=O)C(=O)N2)O)O)O)O,OIURYJWYVIAOCW-PQMKYFCFSA-N,12,-2.8,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
130626,Diphenyl-1-pyrenylphosphine,386.4,C28H19P,InChI=1S/C28H19P/c1-3-10-23(11-4-1)29(24-12-5-2-6-13-24)26-19-17-22-15-14-20-8-7-9-21-16-18-25(26)28(22)27(20)21/h1-19H,C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3,DSYGKYCYNVHCNQ-UHFFFAOYSA-N,5,7.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
130640,2-(N-Nitroso-N-methylamino)propiophenone,192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c1-8(12(2)11-14)10(13)9-6-4-3-5-7-9/h3-8H,1-2H3",CC(C(=O)C1=CC=CC=C1)N(C)N=O,YHVACWACSOJLSJ-UHFFFAOYSA-N,4,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
130672,Darienine,271.27,C15H13NO4,"InChI=1S/C15H13NO4/c1-7-4-5-16-12-10(7)13(18)8-6-9(17)14(19-2)15(20-3)11(8)12/h4-6,17H,1-3H3",CC1=C2C(=NC=C1)C3=C(C(=C(C=C3C2=O)O)OC)OC,BZDOUYRDEWHTCN-UHFFFAOYSA-N,5,2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
130704,"(2S)-6-Amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]-2-(hexadecanoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid",1510.2,C81H156N10O13S,"InChI=1S/C81H156N10O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102)/t66?,67-,68-,69-,70-,71-,72-/m0/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,OEDPHAKKZGDBEV-GFPBKZJXSA-N,7,16.1,5,1,NA,1,NA,5,NA,1,303,61,NA,61,NA,303,NA,61,5,13
130731,Talotrexin,573.6,C27H27N9O6,"InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)/t19-/m0/s1",C1=CC=C(C(=C1)C(=O)NCCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=NC(=N4)N)N)C(=O)O,NYQPLPNEESYGNO-IBGZPJMESA-N,10,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
130767,"2,5-Dioxopyrrolidin-1-YL 4-(pyren-1-YL)butanoate",385.4,C24H19NO4,"InChI=1S/C24H19NO4/c26-20-13-14-21(27)25(20)29-22(28)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)24(18)23(16)17/h1,4-5,7-12H,2-3,6,13-14H2",C1CC(=O)N(C1=O)OC(=O)CCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2,YBNMDCCMCLUHBL-UHFFFAOYSA-N,5,4.6,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
130779,7-Ethoxy-4-trifluoromethylcoumarin,258.19,C12H9F3O3,"InChI=1S/C12H9F3O3/c1-2-17-7-3-4-8-9(12(13,14)15)6-11(16)18-10(8)5-7/h3-6H,2H2,1H3",CCOC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F,OLHOIERZAZMHGK-UHFFFAOYSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
130796,Picrocrocin,330.37,C16H26O7,"InChI=1S/C16H26O7/c1-8-4-9(5-16(2,3)10(8)6-17)22-15-14(21)13(20)12(19)11(7-18)23-15/h6,9,11-15,18-21H,4-5,7H2,1-3H3/t9-,11-,12-,13+,14-,15-/m1/s1",CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)C=O,WMHJCSAICLADIN-WYWSWGBSSA-N,7,-0.5,2,NA,NA,NA,NA,2,NA,NA,155,NA,NA,NA,NA,155,NA,NA,2,4
130802,"5H-Pyrido[4,3-b]indole",168.19,C11H8N2,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(9)13-10/h1-7,13H",C1=CC=C2C(=C1)C3=C(N2)C=CN=C3,RDMFHRSPDKWERA-UHFFFAOYSA-N,6,2.3,6,2,NA,NA,NA,6,NA,NA,457,152,NA,NA,NA,457,NA,NA,3,14
130820,"4-Benzyl-1-methyl-1,2,3,6-tetrahydropyridine",187.28,C13H17N,"InChI=1S/C13H17N/c1-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12/h2-7H,8-11H2,1H3",CN1CCC(=CC1)CC2=CC=CC=C2,ARYZGNSJMRABMB-UHFFFAOYSA-N,5,3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
130904,Ulipristal acetate,475.6,C30H37NO4,"InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C,OOLLAFOLCSJHRE-ZHAKMVSLSA-N,13,3.5,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,NA,2,2
130938,N-4-Carboxybenzylglucamine dithiocarbamate,391.5,C15H21NO7S2,"InChI=1S/C15H21NO7S2/c17-7-11(19)13(21)12(20)10(18)6-16(15(24)25)5-8-1-3-9(4-2-8)14(22)23/h1-4,10-13,17-21H,5-7H2,(H,22,23)(H,24,25)/t10-,11+,12+,13+/m0/s1",C1=CC(=CC=C1CN(C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)C(=S)S)C(=O)O,FVBVEHVQVWFUKG-UMSGYPCISA-N,3,-1.2,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,179,NA,NA,179,NA,2,4
130948,"Tryptamine-4,5-dione",190.2,C10H10N2O2,"InChI=1S/C10H10N2O2/c11-4-3-6-5-12-7-1-2-8(13)10(14)9(6)7/h1-2,5,12H,3-4,11H2",C1=CC(=O)C(=O)C2=C1NC=C2CCN,IEEQBAOIHWUWBM-UHFFFAOYSA-N,5,-0.4,7,2,NA,NA,NA,6,NA,NA,560,160,NA,NA,NA,480,NA,NA,3,15
130956,Minodronic acid,322.15,C9H12N2O7P2,"InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)",C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O,VMMKGHQPQIEGSQ-UHFFFAOYSA-N,10,-2.2,3,1,NA,1,NA,NA,NA,NA,208,69,NA,69,NA,NA,NA,NA,3,5
130976,Phlorofucofuroeckol A,602.5,C30H18O14,"InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15/h1-9,31-39H",C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C3C5=C(C(=C4)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7)O)O)O)O)O)O)O,SLWPBUMYPRVYIJ-UHFFFAOYSA-N,7,4.7,3,NA,NA,1,NA,4,NA,NA,233,NA,NA,78,NA,311,NA,NA,3,8
131058,"2-Amino-3-cyano-6-methyl-5-(3,4-dimethoxyphenyl)pyridine",269.3,C15H15N3O2,"InChI=1S/C15H15N3O2/c1-9-12(6-11(8-16)15(17)18-9)10-4-5-13(19-2)14(7-10)20-3/h4-7H,1-3H3,(H2,17,18)",CC1=C(C=C(C(=N1)N)C#N)C2=CC(=C(C=C2)OC)OC,RASMOUCLFYYPSU-UHFFFAOYSA-N,4,2.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
131204,Dexpanthenol,205.25,C9H19NO4,"InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCCO)O,SNPLKNRPJHDVJA-ZETCQYMHSA-N,15,-0.9,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
131272,1-(4-Chlorophenyl)-3-fluoropropan-2-amine,187.64,C9H11ClFN,"InChI=1S/C9H11ClFN/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9H,5-6,12H2",C1=CC(=CC=C1CC(CF)N)Cl,BXLICFUSUZPSHT-UHFFFAOYSA-N,4,2.3,2,NA,NA,NA,NA,1,NA,NA,168,NA,NA,NA,NA,84,NA,NA,2,3
131307,N-(2-Chloroethyl)-4-piperidinyl diphenylacetate,357.9,C21H24ClNO2,"InChI=1S/C21H24ClNO2/c22-13-16-23-14-11-19(12-15-23)25-21(24)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20H,11-16H2",C1CN(CCC1OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)CCCl,MYNBDRGQYBNWEN-UHFFFAOYSA-N,8,4.6,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
131343,Ile-lys-val-ala-val,528.7,C25H48N6O6,"InChI=1S/C25H48N6O6/c1-8-15(6)18(27)23(34)29-17(11-9-10-12-26)22(33)30-19(13(2)3)24(35)28-16(7)21(32)31-20(14(4)5)25(36)37/h13-20H,8-12,26-27H2,1-7H3,(H,28,35)(H,29,34)(H,30,33)(H,31,32)(H,36,37)/t15-,16-,17-,18-,19-,20-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O)N,XQQUSYWGKLRJRA-RABCQHRBSA-N,5,-2.7,5,1,NA,2,NA,2,NA,NA,353,71,NA,141,NA,141,NA,NA,4,10
131348,"Methyl (2R,3S,4R)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate",542.5,C24H30O14,"InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16+,18+,19-,20+,23+,24-/m0/s1",COC(=O)C1=CO[C@@H]([C@H]([C@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,SMTKSCGLXONVGL-ZEIULZLQSA-N,4,-0.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
131382,"4-(N,N-Dimethylsulfamoyl)-7-hydrazino-benzofurazan",257.269,C8H11N5O3S,"InChI=1S/C8H11N5O3S/c1-13(2)17(14,15)6-4-3-5(10-9)7-8(6)12-16-11-7/h3-4,10H,9H2,1-2H3",CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)NN,VPDDJYGQJSTHTA-UHFFFAOYSA-N,5,-0.4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,1,2
131444,((R)-1-Methyl-2-phenyl-ethyl)-(3-phenyl-propyl)-amine,253.4,C18H23N,"InChI=1S/C18H23N/c1-16(15-18-11-6-3-7-12-18)19-14-8-13-17-9-4-2-5-10-17/h2-7,9-12,16,19H,8,13-15H2,1H3/t16-/m1/s1",C[C@H](CC1=CC=CC=C1)NCCCC2=CC=CC=C2,CYWPIEBWQAZHQX-MRXNPFEDSA-N,6,4.5,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,NA,NA,NA,1,2
131459,"3-(3-Butylthio-1,2,5-thiadiazol-4-yl)-1,2,5,6-tetrahydro-1-methylpyridine",269.4,C12H19N3S2,"InChI=1S/C12H19N3S2/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3",CCCCSC1=NSN=C1C2=CCCN(C2)C,SFXHHGRYNXLPKT-UHFFFAOYSA-N,7,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131460,Tazomeline,297.5,C14H23N3S2,"InChI=1S/C14H23N3S2/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3",CCCCCCSC1=NSN=C1C2=CCCN(C2)C,XUHMGFKQBWZWPO-UHFFFAOYSA-N,9,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131506,5-Iodo-2-aminoindane,259.089,C9H10IN,"InChI=1S/C9H10IN/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9H,4-5,11H2",C1C(CC2=C1C=CC(=C2)I)N,BIHPYCDDPGNWQO-UHFFFAOYSA-N,4,2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
131525,Leiokinine A,231.29,C14H17NO2,"InChI=1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6,8-9H,4,7H2,1-3H3",CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC,GEGKYZYCKNLWLI-UHFFFAOYSA-N,3,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131575,"5-Methoxy-6-methyl-2,3-dihydro-1H-inden-2-amine",177.24,C11H15NO,"InChI=1S/C11H15NO/c1-7-3-8-4-10(12)5-9(8)6-11(7)13-2/h3,6,10H,4-5,12H2,1-2H3",CC1=CC2=C(CC(C2)N)C=C1OC,JLESVLCTIOAHPT-UHFFFAOYSA-N,5,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
131585,N-Methylbenperidol,395.5,C23H26FN3O2,"InChI=1S/C23H26FN3O2/c1-25-20-5-2-3-6-21(20)27(23(25)29)19-12-15-26(16-13-19)14-4-7-22(28)17-8-10-18(24)11-9-17/h2-3,5-6,8-11,19H,4,7,12-16H2,1H3",CN1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCCC(=O)C4=CC=C(C=C4)F,SJRJDHOLKUXKIB-UHFFFAOYSA-N,4,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
131613,"2-[2,2-Bis(2-octadecanoyloxyethoxymethyl)butoxy]ethyl octadecanoate",1065.7,C66H128O9,"InChI=1S/C66H128O9/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-63(67)73-57-54-70-60-66(8-4,61-71-55-58-74-64(68)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)62-72-56-59-75-65(69)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-62H2,1-4H3",CCCCCCCCCCCCCCCCCC(=O)OCCOCC(CC)(COCCOC(=O)CCCCCCCCCCCCCCCCC)COCCOC(=O)CCCCCCCCCCCCCCCCC,SOBMVBSSEJZEBX-UHFFFAOYSA-N,4,25.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
131682,Safinamide,302.34,C17H19FN2O2,"InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1",C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F,NEMGRZFTLSKBAP-LBPRGKRZSA-N,13,2.2,4,1,NA,137,2,18,16,NA,271,68,NA,9269,135,1218,1083,NA,6,178
131747,1-(6-Chloropyridin-2-yl)piperidin-4-amine,211.69,C10H14ClN3,"InChI=1S/C10H14ClN3/c11-9-2-1-3-10(13-9)14-6-4-8(12)5-7-14/h1-3,8H,4-7,12H2",C1CN(CCC1N)C2=NC(=CC=C2)Cl,WPVVMKYQOMJPIN-UHFFFAOYSA-N,8,1.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
131927,DDP-225 free base anhydrous,328.4,C17H17FN4S,"InChI=1S/C17H17FN4S/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22/h2-5,10,19H,6-9H2,1H3",CC1=CC2=C(N=C(N=C2S1)N3CCNCC3)C4=CC=CC=C4F,FVIVKIGLBDRWNR-UHFFFAOYSA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
131938,Decahydro-6-(phosphonomethyl)-3-isoquinolinecarboxylic acid,277.25,C11H20NO5P,"InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1",C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CP(=O)(O)O)C(=O)O,STIRHCNEGQQBOY-QEYWKRMJSA-N,7,-2.9,1,NA,1,3,NA,4,NA,NA,77,NA,77,231,NA,308,NA,NA,4,9
132228,Quilostigmine,377.5,C23H27N3O2,"InChI=1S/C23H27N3O2/c1-23-11-13-24(2)21(23)25(3)20-9-8-18(14-19(20)23)28-22(27)26-12-10-16-6-4-5-7-17(16)15-26/h4-9,14,21H,10-13,15H2,1-3H3/t21-,23+/m1/s1",C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)N4CCC5=CC=CC=C5C4)C)C,IIFRKALDATVOJE-GGAORHGYSA-N,7,2.5,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
132232,"5-(1-Azabicyclo[2.2.1]heptan-3-yl)-3-cyclopropyl-1,2,4-oxadiazole",205.26,C11H15N3O,"InChI=1S/C11H15N3O/c1-2-7(1)10-12-11(15-13-10)9-6-14-4-3-8(9)5-14/h7-9H,1-6H2",C1CC1C2=NOC(=N2)C3CN4CCC3C4,RDPVNJCVSHULSM-UHFFFAOYSA-N,6,1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
132252,"3-[(3,4-Dichlorophenyl)methylamino]propyl-(diethoxymethyl)phosphinic acid",384.2,C15H24Cl2NO4P,"InChI=1S/C15H24Cl2NO4P/c1-3-21-15(22-4-2)23(19,20)9-5-8-18-11-12-6-7-13(16)14(17)10-12/h6-7,10,15,18H,3-5,8-9,11H2,1-2H3,(H,19,20)",CCOC(OCC)P(=O)(CCCNCC1=CC(=C(C=C1)Cl)Cl)O,GJZVQXWEIYRHBE-UHFFFAOYSA-N,6,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
132302,"4-[2-(Hydroxymethyl)pyrimidin-4-YL]-N,N-dimethylpiperazine-1-sulfonamide",301.37,C11H19N5O3S,"InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3",CN(C)S(=O)(=O)N1CCN(CC1)C2=NC(=NC=C2)CO,XDTHNROWHAAVPJ-UHFFFAOYSA-N,8,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
132367,6-Propylchromone-2-carboxylic acid,232.23,C13H12O4,"InChI=1S/C13H12O4/c1-2-3-8-4-5-11-9(6-8)10(14)7-12(17-11)13(15)16/h4-7H,2-3H2,1H3,(H,15,16)",CCCC1=CC2=C(C=C1)OC(=CC2=O)C(=O)O,MXCVHSXCXPHOLP-UHFFFAOYSA-N,4,3,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,135,NA,NA,2,3
132441,Fonturacetam,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)",C1C(CN(C1=O)CC(=O)N)C2=CC=CC=C2,LYONXVJRBWWGQO-UHFFFAOYSA-N,9,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
132449,[1-(4-Hydroxyphenoxy)-1-phosphonoethyl]phosphonic acid,298.12,C8H12O8P2,"InChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)",CC(OC1=CC=C(C=C1)O)(P(=O)(O)O)P(=O)(O)O,JKOCAAWWDVHWKB-UHFFFAOYSA-N,8,-1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,NA,2,2
132519,Ilomastat,388.5,C20H28N4O4,"InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1",CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC,NITYDPDXAAFEIT-DYVFJYSZSA-N,10,0.9,9,1,NA,1,NA,11,NA,NA,531,59,NA,59,NA,649,NA,NA,4,22
132523,(R)-1-(Benzo[b]thiophen-5-yl)-2-[2-(diethylamino)ethoxy]ethanol,293.4,C16H23NO2S,"InChI=1S/C16H23NO2S/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3/t15-/m0/s1",CCN(CC)CCOC[C@@H](C1=CC2=C(C=C1)SC=C2)O,KJUIRLKBYFDLAX-HNNXBMFYSA-N,2,2.7,2,1,NA,NA,NA,2,NA,NA,158,79,NA,NA,NA,158,NA,NA,3,5
132553,N-Methyl-N-(2-pentyl)propargylamine,139.24,C9H17N,"InChI=1S/C9H17N/c1-5-7-9(3)10(4)8-6-2/h2,9H,5,7-8H2,1,3-4H3",CCCC(C)N(C)CC#C,BSNWMBHBPLPDNI-UHFFFAOYSA-N,4,2.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
132554,N-2-Hexyl-N-methylpropargylamine,153.26,C10H19N,"InChI=1S/C10H19N/c1-5-7-8-10(3)11(4)9-6-2/h2,10H,5,7-9H2,1,3-4H3",CCCCC(C)N(C)CC#C,OPNHJZDMXLCVAV-UHFFFAOYSA-N,4,2.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,2,2
132631,"5-(2,3,5-Trichlorophenyl)pyrimidine-2,4-diamine",289.5,C10H7Cl3N4,"InChI=1S/C10H7Cl3N4/c11-4-1-5(8(13)7(12)2-4)6-3-16-10(15)17-9(6)14/h1-3H,(H4,14,15,16,17)",C1=C(C=C(C(=C1C2=CN=C(N=C2N)N)Cl)Cl)Cl,WKJFILILEWPMQF-UHFFFAOYSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
132673,1-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-4-[3-(4-fluorophenyl)propyl]piperazine,468.6,C28H31F3N2O,"InChI=1S/C28H31F3N2O/c29-25-9-3-22(4-10-25)2-1-15-32-16-18-33(19-17-32)20-21-34-28(23-5-11-26(30)12-6-23)24-7-13-27(31)14-8-24/h3-14,28H,1-2,15-21H2",C1CN(CCN1CCCC2=CC=C(C=C2)F)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,OEZGWIMXRXRLRR-UHFFFAOYSA-N,3,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
132712,"Pentanamide, N-(3-(1-(2-(8-chloro-5,6-dihydro-6-oxo-11H-pyrido(2,3-b)(1,4)benzodiazepin-11-yl)-2-oxoethyl)-4-piperidinyl)propyl)-N-ethyl-2,2-dimethyl-",568.1,C31H42ClN5O3,"InChI=1S/C31H42ClN5O3/c1-5-15-31(3,4)30(40)36(6-2)17-8-9-22-13-18-35(19-14-22)21-27(38)37-26-12-11-23(32)20-24(26)29(39)34-25-10-7-16-33-28(25)37/h7,10-12,16,20,22H,5-6,8-9,13-15,17-19,21H2,1-4H3,(H,34,39)",CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)Cl)C(=O)NC4=C2N=CC=C4,LUPAFPUKESJDMZ-UHFFFAOYSA-N,6,4.5,7,NA,NA,NA,NA,2,NA,NA,593,NA,NA,NA,NA,169,NA,NA,2,9
132749,"3-Chloro-N'-(3-pyridin-4-ylpropanoyl)-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide",422.9,C22H19ClN4O3,"InChI=1S/C22H19ClN4O3/c23-17-6-7-20-18(13-17)27(14-16-3-1-2-4-19(16)30-20)22(29)26-25-21(28)8-5-15-9-11-24-12-10-15/h1-4,6-7,9-13H,5,8,14H2,(H,25,28)(H,26,29)",C1C2=CC=CC=C2OC3=C(N1C(=O)NNC(=O)CCC4=CC=NC=C4)C=C(C=C3)Cl,XDJPQOUDGROSEU-UHFFFAOYSA-N,7,3.2,NA,NA,1,1,NA,1,NA,NA,NA,NA,77,77,NA,77,NA,NA,3,3
132787,4-(Benzodioxan-5-yl)-1-(indan-2-yl)piperazine,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2",C1CN(CCN1C2CC3=CC=CC=C3C2)C4=C5C(=CC=C4)OCCO5,QJPPEMXOOWNICQ-UHFFFAOYSA-N,10,3.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
132846,"(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine",403.4,C20H19F6NO,"InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2/t17-,18-/m0/s1",C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,FCDRFVCGMLUYPG-ROUUACIJSA-N,10,5,NA,NA,1,1,NA,NA,NA,NA,NA,NA,73,73,NA,NA,NA,NA,2,2
132862,Tilarginine,188.23,C7H16N4O2,"InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1",CN=C(N)NCCC[C@@H](C(=O)O)N,NTNWOCRCBQPEKQ-YFKPBYRVSA-N,11,-4.1,4,1,NA,2,NA,17,NA,NA,195,52,NA,104,NA,829,NA,NA,4,24
132866,1-Methyl-4-(1-methylpyrrol-2-yl)-4-piperidinol,194.27,C11H18N2O,"InChI=1S/C11H18N2O/c1-12-8-5-11(14,6-9-12)10-4-3-7-13(10)2/h3-4,7,14H,5-6,8-9H2,1-2H3",CN1CCC(CC1)(C2=CC=CN2C)O,XJPUELMPVGNIAR-UHFFFAOYSA-N,4,0.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
132916,Pranazepide,438.5,C26H19FN4O2,"InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m1/s1",C1CN2C(=O)[C@H](N=C(C3=CC=CC1=C32)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5,WKJDXKWFGJWGAS-XMMPIXPASA-N,9,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
132933,Zinquin,386.4,C19H18N2O5S,"InChI=1S/C19H18N2O5S/c1-12-3-7-16(8-4-12)27(24,25)21-17-10-15(26-11-18(22)23)9-14-6-5-13(2)20-19(14)17/h3-10,21H,11H2,1-2H3,(H,22,23)",CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)OCC(=O)O)C=CC(=N3)C,CGNKOBNGEFZRQU-UHFFFAOYSA-N,5,3,4,1,NA,NA,NA,1,NA,NA,303,76,NA,NA,NA,76,NA,NA,3,6
132939,"Oxazole yellow, >=98% (HPLC)",375.5,C24H29N3O,"InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2",CN1C2=CC=CC=C2OC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C,DWBLAOWJYNNBQB-UHFFFAOYSA-N,2,4.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
132942,Purpureacin-1,638.9,C37H66O8,"InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3",CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCCC(CC3=CC(OC3=O)C)O)O)O)O,HKMBLJVHVBJAIH-UHFFFAOYSA-N,6,8.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
132947,Tripitramine,1124.4,C64H77N13O6,"InChI=1S/C64H77N13O6/c1-72(41-20-8-5-17-35-65-44-56(78)75-53-32-14-11-26-47(53)62(81)69-50-29-23-36-66-59(50)75)39-18-6-3-4-7-19-40-73(2)42-21-9-10-22-43-74(45-57(79)76-54-33-15-12-27-48(54)63(82)70-51-30-24-37-67-60(51)76)46-58(80)77-55-34-16-13-28-49(55)64(83)71-52-31-25-38-68-61(52)77/h11-16,23-34,36-38,65H,3-10,17-22,35,39-46H2,1-2H3,(H,69,81)(H,70,82)(H,71,83)",CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3)CC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6)CCCCCCNCC(=O)N7C8=CC=CC=C8C(=O)NC9=C7N=CC=C9,YUJOQEAGGUIMED-UHFFFAOYSA-N,9,7.7,3,NA,NA,NA,NA,NA,NA,NA,256,NA,NA,NA,NA,NA,NA,NA,1,3
132955,"5-Propylamino-5,6-dihydro-4H-imidazo(4,5,1-ij)quinolin-2(1H)-one",231.29,C13H17N3O,"InChI=1S/C13H17N3O/c1-2-6-14-10-7-9-4-3-5-11-12(9)16(8-10)13(17)15-11/h3-5,10,14H,2,6-8H2,1H3,(H,15,17)/t10-/m1/s1",CCCN[C@@H]1CC2=C3C(=CC=C2)NC(=O)N3C1,XTWUNLMHXDDOMD-SNVBAGLBSA-N,9,1.3,NA,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,88,NA,263,NA,2,4
132959,"Dabelotine, (S)-",262.35,C15H22N2O2,"InChI=1S/C15H22N2O2/c1-17-8-3-5-12-4-2-6-14(15(12)17)19-11-13-10-16-7-9-18-13/h2,4,6,13,16H,3,5,7-11H2,1H3/t13-/m0/s1",CN1CCCC2=C1C(=CC=C2)OC[C@@H]3CNCCO3,VXQWMLATWQSCBE-ZDUSSCGKSA-N,3,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132971,Abiraterone,349.5,C24H31NO,"InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1",C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O,GZOSMCIZMLWJML-VJLLXTKPSA-N,13,4.6,2,NA,NA,NA,NA,NA,NA,NA,106,NA,NA,NA,NA,NA,NA,NA,1,2
132995,N-(1-Benzylpiperidin-4-yl)-4-iodobenzamide,420.3,C19H21IN2O,"InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)",C1CN(CCC1NC(=O)C2=CC=C(C=C2)I)CC3=CC=CC=C3,HELCSESNNDZLFM-UHFFFAOYSA-N,8,3.9,2,NA,NA,1,NA,2,NA,NA,168,NA,NA,84,NA,168,NA,NA,3,5
132997,4-Amino-N-[1-[3-(4-fluorophenyl)propyl]-4-methylpiperidin-4-yl]-5-iodo-2-methoxybenzamide,525.4,C23H29FIN3O2,"InChI=1S/C23H29FIN3O2/c1-23(27-22(29)18-14-19(25)20(26)15-21(18)30-2)9-12-28(13-10-23)11-3-4-16-5-7-17(24)8-6-16/h5-8,14-15H,3-4,9-13,26H2,1-2H3,(H,27,29)",CC1(CCN(CC1)CCCC2=CC=C(C=C2)F)NC(=O)C3=CC(=C(C=C3OC)N)I,MIPHZURHMMOGLS-UHFFFAOYSA-N,4,4.3,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,NA,NA,2,2
132999,Ivabradine,468.6,C27H36N2O5,"InChI=1S/C27H36N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h12-14,16,21H,6-11,15,17H2,1-5H3/t21-/m1/s1",CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC,ACRHBAYQBXXRTO-OAQYLSRUSA-N,11,2.4,1,NA,NA,NA,NA,1,NA,NA,55,NA,NA,NA,NA,55,NA,NA,2,2
133008,5-(4-Chlorophenyl)-4-methyl-3-(1-(2-phenylethyl)piperidin-4-yl)isoxazole,380.9,C23H25ClN2O,"InChI=1S/C23H25ClN2O/c1-17-22(25-27-23(17)20-7-9-21(24)10-8-20)19-12-15-26(16-13-19)14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3",CC1=C(ON=C1C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=C(C=C4)Cl,QDMAKDIDFJTXEL-UHFFFAOYSA-N,8,5.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
133013,7-Iodobenzovesamicol,433.3,C21H24INO,"InChI=1S/C21H24INO/c22-19-7-6-17-13-20(21(24)14-18(17)12-19)23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12,16,20-21,24H,8-11,13-14H2/t20-,21+/m1/s1",C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@@H]3O)C=C(C=C4)I,MTVLLGKCGSPPQQ-RTWAWAEBSA-N,3,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
133015,"5-((4-(4-(Diisobutylamino)butyl)-1-phenyl)acetyl)-10,11-dihydro-5H-dibenzo(b,e)(1,4)diazepin-11-one",511.7,C33H41N3O2,"InChI=1S/C33H41N3O2/c1-24(2)22-35(23-25(3)4)20-10-9-11-26-16-18-27(19-17-26)21-32(37)36-30-14-7-5-12-28(30)33(38)34-29-13-6-8-15-31(29)36/h5-8,12-19,24-25H,9-11,20-23H2,1-4H3,(H,34,38)",CC(C)CN(CCCCC1=CC=C(C=C1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42)CC(C)C,NWABYTQGWGJUFJ-UHFFFAOYSA-N,4,7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
133021,Licofelone,379.9,C23H22ClNO2,"InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)",CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C,UAWXGRJVZSAUSZ-UHFFFAOYSA-N,13,5.2,1,NA,2,1,NA,4,NA,NA,70,NA,139,70,NA,278,NA,NA,4,8
133038,1-(9H-Carbazol-4-yloxy)-3-((1-(fluoromethyl)ethyl)amino)-2-propanol,316.4,C18H21FN2O2,"InChI=1S/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3",CC(CF)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,QHLGXPUIUKSADT-UHFFFAOYSA-N,6,3.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
133043,N(4)-Octadecyl-1-arabinofuranosylcytosine,495.7,C27H49N3O5,"InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)/t22-,24-,25+,26-/m1/s1",CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O,HQHQCEKUGWOYPS-URBBEOKESA-N,6,7.1,NA,10,NA,1,NA,NA,1,NA,NA,556,NA,56,NA,NA,56,NA,3,12
133060,N-[3-(3-Methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18/h2,4,6,10,14H,7-9,11-12H2,1H3",COC1=CC=CC(=C1)C#CCON=C2CN3CCC2C3,FXBXWJPMXQHOGD-UHFFFAOYSA-N,2,2.4,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
133066,2-[4-(3-Iodophenyl)piperidin-1-yl]cyclohexan-1-ol,385.28,C17H24INO,"InChI=1S/C17H24INO/c18-15-5-3-4-14(12-15)13-8-10-19(11-9-13)16-6-1-2-7-17(16)20/h3-5,12-13,16-17,20H,1-2,6-11H2",C1CCC(C(C1)N2CCC(CC2)C3=CC(=CC=C3)I)O,CFLJNDCDWKBDGE-UHFFFAOYSA-N,3,3.8,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
133074,3-Quinuclidinyl 4-fluoromethylbenzilate,369.4,C22H24FNO3,"InChI=1S/C22H24FNO3/c23-14-16-6-8-19(9-7-16)22(26,18-4-2-1-3-5-18)21(25)27-20-15-24-12-10-17(20)11-13-24/h1-9,17,20,26H,10-15H2",C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)CF)O,WYNSCFORRAXQPA-UHFFFAOYSA-N,3,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
133079,Sonepiprazole,401.5,C21H27N3O3S,"InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)/t21-/m0/s1",C1CO[C@H](C2=CC=CC=C21)CCN3CCN(CC3)C4=CC=C(C=C4)S(=O)(=O)N,WNUQCGWXPNGORO-NRFANRHFSA-N,8,2.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
133098,gamma-CEHC,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-9-10(2)14-11(8-12(9)16)4-6-15(3,19-14)7-5-13(17)18/h8,16H,4-7H2,1-3H3,(H,17,18)",CC1=C(C=C2CCC(OC2=C1C)(C)CCC(=O)O)O,VMJQLPNCUPGMNQ-UHFFFAOYSA-N,8,2.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
133106,3-Ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine,186.25,C12H14N2,"InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3",CN1CCCC1C2=CN=CC(=C2)C#C,NUPUDYKEEJNZRG-UHFFFAOYSA-N,7,1.4,2,NA,NA,7,NA,1,3,NA,171,NA,NA,597,NA,85,256,NA,4,13
133223,"5-[3-Pyridin-2-yl-6-(5-sulfofuran-2-yl)-1,2,4-triazin-5-yl]furan-2-sulfonic acid",450.4,C16H10N4O8S2,"InChI=1S/C16H10N4O8S2/c21-29(22,23)12-6-4-10(27-12)14-15(11-5-7-13(28-11)30(24,25)26)19-20-16(18-14)9-3-1-2-8-17-9/h1-8H,(H,21,22,23)(H,24,25,26)",C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(O3)S(=O)(=O)O)C4=CC=C(O4)S(=O)(=O)O,JADQARCBSBASKV-UHFFFAOYSA-N,7,-0.5,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
133224,"14,15-Dihydroxyicosa-5,8,11-trienoic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)",CCCCCC(C(CC=CCC=CCC=CCCCC(=O)O)O)O,SYAWGTIVOGUZMM-UHFFFAOYSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
133262,"2-Propanol, 1-((1-(4-azidophenyl)-1-methylethyl)amino)-3-(9H-carbazol-4-yloxy)-",415.5,C24H25N5O2,"InChI=1S/C24H25N5O2/c1-24(2,16-10-12-17(13-11-16)28-29-25)26-14-18(30)15-31-22-9-5-8-21-23(22)19-6-3-4-7-20(19)27-21/h3-13,18,26-27,30H,14-15H2,1-2H3",CC(C)(C1=CC=C(C=C1)N=[N+]=[N-])NCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O,JLAKDWUZBRFSTL-UHFFFAOYSA-N,4,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
133323,Isoboldine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1",CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC,LINHZVMHXABQLB-ZDUSSCGKSA-N,7,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
133349,N-Methylpiperidin-4-yl propionate,171.24,C9H17NO2,"InChI=1S/C9H17NO2/c1-3-9(11)12-8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3",CCC(=O)OC1CCN(CC1)C,OVQSLAXVKJVHJO-UHFFFAOYSA-N,5,1.2,6,3,NA,3,NA,2,1,1,525,263,NA,263,NA,175,88,88,6,16
133371,Ciladopa,370.4,C21H26N2O4,"InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m1/s1",COC1=C(C=C(C=C1)[C@@H](CN2CCN(CC2)C3=CC=CC=CC3=O)O)OC,SGEKLKJQLHJVDK-LJQANCHMSA-N,6,2.5,NA,NA,NA,8,NA,NA,1,NA,NA,NA,NA,682,NA,NA,85,NA,2,9
133434,Bis(4-methyl-2-oxochromen-7-yl) phosphono phosphate,494.3,C20H16O11P2,"InChI=1S/C20H16O11P2/c1-11-7-19(21)27-17-9-13(3-5-15(11)17)29-33(26,31-32(23,24)25)30-14-4-6-16-12(2)8-20(22)28-18(16)10-14/h3-10H,1-2H3,(H2,23,24,25)",CC1=CC(=O)OC2=C1C=CC(=C2)OP(=O)(OC3=CC4=C(C=C3)C(=CC(=O)O4)C)OP(=O)(O)O,FNVBALFTMLKFEC-UHFFFAOYSA-N,4,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
133520,1H-Imidazole-2-carboxamide,111.1,C4H5N3O,"InChI=1S/C4H5N3O/c5-3(8)4-6-1-2-7-4/h1-2H,(H2,5,8)(H,6,7)",C1=CN=C(N1)C(=O)N,NMIZONYLXCOHEF-UHFFFAOYSA-N,4,-0.7,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,NA,NA,2,2
133538,"3-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine",317.8,C18H20ClNO2,"InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3",CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C,JXMYTVOBSFOHAF-UHFFFAOYSA-N,8,3.6,2,1,NA,13,NA,NA,8,NA,148,74,NA,963,NA,NA,592,NA,4,24
133573,"6-[2-Aminoethyl(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione",248.28,C12H16N4O2,"InChI=1S/C12H16N4O2/c1-2-16(6-5-13)8-3-4-9-10(7-8)12(18)15-14-11(9)17/h3-4,7H,2,5-6,13H2,1H3,(H,14,17)(H,15,18)",CCN(CCN)C1=CC2=C(C=C1)C(=O)NNC2=O,FDKRWZJDFCVMQQ-UHFFFAOYSA-N,5,0,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
133633,3-(4-(4-Chlorophenyl-4-hydroxypiperidino)methyl)indole,340.8,C20H21ClN2O,"InChI=1S/C20H21ClN2O/c21-17-7-5-16(6-8-17)20(24)9-11-23(12-10-20)14-15-13-22-19-4-2-1-3-18(15)19/h1-8,13,22,24H,9-12,14H2",C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CC3=CNC4=CC=CC=C43,LLBLNMUONVVVPG-UHFFFAOYSA-N,9,3.7,NA,NA,NA,7,NA,2,2,NA,NA,NA,NA,513,NA,146,146,NA,3,11
133669,"Cyclohexanone, 2-amino-2-(2-chlorophenyl)-6-hydroxy-",239.7,C12H14ClNO2,"InChI=1S/C12H14ClNO2/c13-9-5-2-1-4-8(9)12(14)7-3-6-10(15)11(12)16/h1-2,4-5,10,15H,3,6-7,14H2",C1CC(C(=O)C(C1)(C2=CC=CC=C2Cl)N)O,CFBVGSWSOJBYGC-UHFFFAOYSA-N,6,1.5,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
133727,2-(5-Bromo-2-pyridylazo)-5-(N-n-propyl-N-3-sulfopropylamino)phenol,457.3,C17H21BrN4O4S,"InChI=1S/C17H21BrN4O4S/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26)",CCCN(CCCS(=O)(=O)O)C1=CC(=C(C=C1)N=NC2=NC=C(C=C2)Br)O,BZRWWAYVITZYRZ-UHFFFAOYSA-N,4,3.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
133741,"4-[2-(Dipropylamino)ethyl]-7-hydroxy-1,3-dihydroindol-2-one",276.37,C16H24N2O2,"InChI=1S/C16H24N2O2/c1-3-8-18(9-4-2)10-7-12-5-6-14(19)16-13(12)11-15(20)17-16/h5-6,19H,3-4,7-11H2,1-2H3,(H,17,20)",CCCN(CCC)CCC1=C2CC(=O)NC2=C(C=C1)O,PVIICBUWKXYFAA-UHFFFAOYSA-N,8,2.3,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,NA,NA,1,3
133849,Abeorphine,309.4,C20H23NO2,"InChI=1S/C20H23NO2/c1-3-6-15-13-7-5-8-14-18-12(9-10-17(22)20(18)23)11-16(19(13)14)21(15)4-2/h5,7-10,15-16,22-23H,3-4,6,11H2,1-2H3/t15-,16+/m0/s1",CCC[C@H]1C2=CC=CC3=C2[C@H](N1CC)CC4=C3C(=C(C=C4)O)O,IJBNWYRAKMOUIC-JKSUJKDBSA-N,4,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
133881,"3-[2,3-Dihydro-2,2-dimethylbenzofuran-7-yl]-5-methoxy-1,3,4-oxadiazol-2(3H)-one",262.26,C13H14N2O4,"InChI=1S/C13H14N2O4/c1-13(2)7-8-5-4-6-9(10(8)19-13)15-12(16)18-11(14-15)17-3/h4-6H,7H2,1-3H3",CC1(CC2=C(O1)C(=CC=C2)N3C(=O)OC(=N3)OC)C,WTUKKAOMXJCRLH-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
133909,"1-Hydroxy-2,5-dioxopyrrolidine-3-sulfonic acid",195.15,C4H5NO6S,"InChI=1S/C4H5NO6S/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H,9,10,11)",C1C(C(=O)N(C1=O)O)S(=O)(=O)O,GVJXGCIPWAVXJP-UHFFFAOYSA-N,4,-1.8,NA,NA,1,NA,NA,2,NA,NA,NA,NA,75,NA,NA,149,NA,NA,2,3
133915,Leucinal,115.17,C6H13NO,"InChI=1S/C6H13NO/c1-5(2)3-6(7)4-8/h4-6H,3,7H2,1-2H3/t6-/m0/s1",CC(C)C[C@@H](C=O)N,ZOFRRNUENOHELM-LURJTMIESA-N,5,0.5,4,NA,NA,2,NA,2,NA,1,317,NA,NA,158,NA,158,NA,79,4,9
134018,Febuxostat,316.4,C16H16N2O3S,"InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)",CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O,BQSJTQLCZDPROO-UHFFFAOYSA-N,15,3.9,NA,3,NA,2,NA,4,NA,NA,NA,171,NA,114,NA,228,NA,NA,3,9
134019,Pixantrone,325.4,C17H19N5O2,"InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2",C1=CC(=C2C(=C1NCCN)C(=O)C3=C(C2=O)C=NC=C3)NCCN,PEZPMAYDXJQYRV-UHFFFAOYSA-N,13,1,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
134070,"(1R,3S)-5-[2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/t18-,22-,23-,24+,25+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C,GMRQFYUYWCNGIN-ZVUFCXRFSA-N,13,5.1,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
134085,7-Oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)",C1C=C(N2C1CC2=O)C(=O)O,BSIMZHVOQZIAOY-UHFFFAOYSA-N,5,-0.3,1,1,NA,1,NA,1,NA,NA,47,47,NA,47,NA,47,NA,NA,4,4
134340,Lanthionine ketimine,189.19,C6H7NO4S,"InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)",C1C(N=C(CS1)C(=O)O)C(=O)O,XIVVIYYWXOMYOD-UHFFFAOYSA-N,6,-0.2,7,NA,NA,1,NA,10,NA,NA,568,NA,NA,81,NA,812,NA,NA,3,18
134490,"L-2,4-Diaminobutyric acid",118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1",C(CN)[C@@H](C(=O)O)N,OGNSCSPNOLGXSM-VKHMYHEASA-N,8,-4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134495,Butoxamine,267.36,C15H25NO3,"InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/t10-,14-/m0/s1",C[C@@H]([C@@H](C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C,TWUSDDMONZULSC-HZMBPMFUSA-N,6,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
134505,Homocysteine thiolactone,117.17,C4H7NOS,"InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1",C1CSC(=O)[C@H]1N,KIWQWJKWBHZMDT-VKHMYHEASA-N,7,-0.1,9,2,NA,1,NA,15,NA,NA,574,128,NA,93,NA,956,NA,NA,4,27
134551,alpha-Ergocryptine,575.7,C32H41N5O5,"InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O,YDOTUXAWKBPQJW-NSLWYYNWSA-N,12,2.7,NA,NA,1,3,NA,NA,3,NA,NA,NA,68,205,NA,NA,205,NA,3,7
134553,Lysergic acid alpha-hydroxyethylamide,311.4,C18H21N3O2,"InChI=1S/C18H21N3O2/c1-10(22)20-18(23)12-6-14-13-4-3-5-15-17(13)11(8-19-15)7-16(14)21(2)9-12/h3-6,8,10,12,16,19,22H,7,9H2,1-2H3,(H,20,23)/t10?,12-,16-/m1/s1",CC(NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C)O,WYTJZJPVCDWOOI-WPJLSRQMSA-N,4,1.9,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
134556,Thymidine-14C,244.22,C10H14N2O5,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i4+2",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)[14CH2]O)O,IQFYYKKMVGJFEH-OYDXRQHMSA-N,4,-1.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
134601,Aspartame,294.3,C14H18N2O5,"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1",COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N,IAOZJIPTCAWIRG-QWRGUYRKSA-N,16,-2.7,1,NA,NA,2,NA,5,1,NA,58,NA,NA,117,NA,292,58,NA,4,9
134664,Benzodiazepine,144.17,C9H8N2,"InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7,11H",C1=CC=C2C(=C1)C=CC=NN2,SVUOLADPCWQTTE-UHFFFAOYSA-N,8,1.9,241,272,45,83,7,168,39,11,9556,10785,1784,3291,278,6661,1546,436,8,866
134667,Thymidine-6-t,244.24,C10H14N2O5,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i3T",[3H]C1=C(C(=O)NC(=O)N1[C@H]2C[C@@H]([C@H](O2)CO)O)C,IQFYYKKMVGJFEH-LJTCTKOTSA-N,4,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
134730,3-Trimethylaminomethylcatechol,182.24,C10H16NO2,"InChI=1S/C10H15NO2/c1-11(2,3)7-8-5-4-6-9(12)10(8)13/h4-6H,7H2,1-3H3,(H-,12,13)/p+1",C[N+](C)(C)CC1=C(C(=CC=C1)O)O,WVUCCYPTKSKWSY-UHFFFAOYSA-O,3,1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134735,Phenoxymethyl,107.13,C7H7O,"InChI=1S/C7H7O/c1-8-7-5-3-2-4-6-7/h2-6H,1H2",[CH2]OC1=CC=CC=C1,HRDXJKGNWSUIBT-UHFFFAOYSA-N,3,2.1,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
134780,Pomalidomide,273.24,C13H11N3O4,"InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)",C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N,UVSMNLNDYGZFPF-UHFFFAOYSA-N,15,0.2,1,1,NA,1,NA,4,NA,NA,57,57,NA,57,NA,229,NA,NA,4,7
134813,Ala-leu-ala-leu,386.5,C18H34N4O5,"InChI=1S/C18H34N4O5/c1-9(2)7-13(21-15(23)11(5)19)17(25)20-12(6)16(24)22-14(18(26)27)8-10(3)4/h9-14H,7-8,19H2,1-6H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)/t11-,12-,13-,14-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)N,KQRHTCDQWJLLME-XUXIUFHCSA-N,5,-2.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
134946,"2-Propanamine, N,N,2-trimethyl-1-((3-phenyl-2-quinolinyl)thio)-",336.5,C21H24N2S,"InChI=1S/C21H24N2S/c1-21(2,23(3)4)15-24-20-18(16-10-6-5-7-11-16)14-17-12-8-9-13-19(17)22-20/h5-14H,15H2,1-4H3",CC(C)(CSC1=NC2=CC=CC=C2C=C1C3=CC=CC=C3)N(C)C,ARPRLCXPAGXBRL-UHFFFAOYSA-N,6,5.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,2,2
134985,"3-Pyridinecarboxylic acid, 1-(4,4-diphenyl-3-butenyl)-1,2,5,6-tetrahydro-",333.4,C22H23NO2,"InChI=1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)",C1CN(CC(=C1)C(=O)O)CCC=C(C2=CC=CC=C2)C3=CC=CC=C3,NNHFTYXKYCVPFN-UHFFFAOYSA-N,7,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
134987,1-(3-Fluoropyridin-2-yl)piperazine,181.21,C9H12FN3,"InChI=1S/C9H12FN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2",C1CN(CCN1)C2=C(C=CC=N2)F,HPYRNHPSWLCJKD-UHFFFAOYSA-N,8,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
135002,"Icosa-2,4,6,8,10-pentaenoic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-19H,2-9H2,1H3,(H,21,22)",CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O,SBHCLVQMTBWHCD-UHFFFAOYSA-N,4,7.4,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
135191,D-Xylose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1",C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O,SRBFZHDQGSBBOR-IOVATXLUSA-N,12,-2.5,4,1,NA,3,NA,3,1,NA,196,49,NA,147,NA,147,49,NA,5,12
135203,"3,4-Dihydro-2H-1,4-thiazine-3,5-dicarboxylic acid",189.19,C6H7NO4S,"InChI=1S/C6H7NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h1,4,7H,2H2,(H,8,9)(H,10,11)",C1C(NC(=CS1)C(=O)O)C(=O)O,PKFNRZOFABOFSP-UHFFFAOYSA-N,4,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
135269,"Salicylic acid, valerate",222.24,C12H14O4,"InChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)",CCCCC(=O)OC1=CC=CC=C1C(=O)O,WJHZBTMHUNVIKC-UHFFFAOYSA-N,8,2.6,1,2,NA,NA,NA,5,NA,NA,75,150,NA,NA,NA,376,NA,NA,3,8
135282,H-D-Arg(NO2)-OH,219.2,C6H13N5O4,"InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m1/s1",C(C[C@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-],MRAUNPAHJZDYCK-SCSAIBSYSA-N,6,-3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
135326,Iobenguane I-123,271.09,C8H10IN3,"InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-4",C1=CC(=CC(=C1)[123I])CN=C(N)N,PDWUPXJEEYOOTR-IUAIQHPESA-N,8,1,34,36,2,135,3,27,60,69,1873,1983,116,7437,165,1487,3305,3801,8,366
135342,5-Phosphono-D-norvaline,197.13,C5H12NO5P,"InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m1/s1",C(C[C@H](C(=O)O)N)CP(=O)(O)O,VOROEQBFPPIACJ-SCSAIBSYSA-N,10,-5.3,15,3,2,6,2,22,3,NA,876,175,117,350,117,1285,175,NA,7,53
136068,4H-1-Benzopyran,132.16,C9H8O,"InChI=1S/C9H8O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7H,5H2",C1C=COC2=CC=CC=C21,JCIDEANDDNSHQC-UHFFFAOYSA-N,4,2.3,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
136069,"1,8-Naphthyridine",130.15,C8H6N2,InChI=1S/C8H6N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1-6H,C1=CC2=C(N=C1)N=CC=C2,FLBAYUMRQUHISI-UHFFFAOYSA-N,8,1.5,8,NA,4,NA,NA,8,NA,NA,557,NA,278,NA,NA,557,NA,NA,3,20
136070,"1,5-Naphthyridine",130.15,C8H6N2,InChI=1S/C8H6N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1-6H,C1=CC2=C(C=CC=N2)N=C1,VMLKTERJLVWEJJ-UHFFFAOYSA-N,7,1.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
136071,"1,4-Benzodioxin",134.13,C8H6O2,InChI=1S/C8H6O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H,C1=CC=C2C(=C1)OC=CO2,HPARLNRMYDSBNO-UHFFFAOYSA-N,7,1.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
136087,Benzoselenazole,182.09,C7H5NSe,InChI=1S/C7H5NSe/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,C1=CC=C2C(=C1)N=C[Se]2,AIGNCQCMONAWOL-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
136090,Cubane,104.15,C8H8,InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H,C12C3C4C1C5C2C3C45,TXWRERCHRDBNLG-UHFFFAOYSA-N,5,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
136097,8-Azabicyclo[3.2.1]octane,111.18,C7H13N,"InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2",C1CC2CCC(C1)N2,DGGKXQQCVPAUEA-UHFFFAOYSA-N,5,1.3,28,33,1,171,14,39,94,39,1790,2110,64,10933,895,2493,6010,2493,8,419
136101,Bicyclo[3.3.1]nonane,124.22,C9H16,"InChI=1S/C9H16/c1-3-8-5-2-6-9(4-1)7-8/h8-9H,1-7H2",C1CC2CCCC(C1)C2,WNTGVOIBBXFMLR-UHFFFAOYSA-N,5,4.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
136111,Bicyclo[3.2.2]nonane,124.22,C9H16,"InChI=1S/C9H16/c1-2-8-4-6-9(3-1)7-5-8/h8-9H,1-7H2",C1CC2CCC(C1)CC2,GNTFBMAGLFYMMZ-UHFFFAOYSA-N,4,4.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
136135,4H-Pyran,82.1,C5H6O,"InChI=1S/C5H6O/c1-2-4-6-5-3-1/h2-5H,1H2",C1C=COC=C1,MRUWJENAYHTDQG-UHFFFAOYSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
136241,"[1,2,4]Triazolo[1,5-a]pyrazine",120.11,C5H4N4,InChI=1S/C5H4N4/c1-2-9-5(3-6-1)7-4-8-9/h1-4H,C1=CN2C(=NC=N2)C=N1,DFDJVPRVKHSWQH-UHFFFAOYSA-N,5,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
136319,Chromane,134.17,C9H10O,"InChI=1S/C9H10O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6H,3,5,7H2",C1CC2=CC=CC=C2OC1,VZWXIQHBIQLMPN-UHFFFAOYSA-N,5,2.5,1,NA,NA,1,NA,2,NA,NA,70,NA,NA,70,NA,140,NA,NA,3,4
136323,Fulvene,78.11,C6H6,"InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2",C=C1C=CC=C1,PGTKVMVZBBZCKQ-UHFFFAOYSA-N,5,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
136333,Isoxazolidine,73.09,C3H7NO,"InChI=1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2",C1CNOC1,CIISBYKBBMFLEZ-UHFFFAOYSA-N,4,0,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
136345,Conduritol B,146.14,C6H10O4,InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H,C1=CC(C(C(C1O)O)O)O,LRUBQXAKGXQBHA-UHFFFAOYSA-N,5,-2.1,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
136350,2-(2-Phenylethenyl)pyridine,181.23,C13H11N,InChI=1S/C13H11N/c1-2-6-12(7-3-1)9-10-13-8-4-5-11-14-13/h1-11H,C1=CC=C(C=C1)C=CC2=CC=CC=N2,BIAWAXVRXKIUQB-UHFFFAOYSA-N,5,3.2,6,NA,NA,NA,NA,NA,NA,NA,499,NA,NA,NA,NA,NA,NA,NA,1,6
136366,"Cholestan-6-one, (5alpha)-",386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h18-24H,6-17H2,1-5H3",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCCC4)C)C,WSSZZUWWCXSGKJ-UHFFFAOYSA-N,2,9.3,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
136508,"Pentalene, octahydro-",110.2,C8H14,"InChI=1S/C8H14/c1-3-7-5-2-6-8(7)4-1/h7-8H,1-6H2",C1CC2CCCC2C1,AEBWATHAIVJLTA-UHFFFAOYSA-N,5,3.5,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
136634,Dimethylamino,44.08,C2H6N,InChI=1S/C2H6N/c1-3-2/h1-2H3,C[N]C,MAUMSNABMVEOGP-UHFFFAOYSA-N,4,-0.2,17,NA,NA,2,NA,3,NA,NA,1126,NA,NA,132,NA,199,NA,NA,3,22
136695,"3,5-Diphenyl-1,2,4-oxadiazole",222.24,C14H10N2O,InChI=1S/C14H10N2O/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CC=C3,VIZNDSYPXQJMCM-UHFFFAOYSA-N,8,3.6,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
136721,2-Azetidinone,71.08,C3H5NO,"InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)",C1CNC1=O,MNFORVFSTILPAW-UHFFFAOYSA-N,9,-0.8,16,4,6,9,NA,20,1,1,668,167,251,376,NA,835,42,42,7,57
136873,4-Aminopent-3-en-2-one,99.13,C5H9NO,"InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3",CC(=CC(=O)C)N,OSLAYKKXCYSJSF-UHFFFAOYSA-N,5,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
136880,"2,3-Dihydrothiophene",86.16,C4H6S,"InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2",C1CSC=C1,OXBLVCZKDOZZOJ-UHFFFAOYSA-N,6,1.3,1,NA,NA,NA,NA,2,NA,NA,63,NA,NA,NA,NA,126,NA,NA,2,3
137103,Tert-Butyl radical,57.11,C4H9,InChI=1S/C4H9/c1-4(2)3/h1-3H3,C[C](C)C,IIVWHGMLFGNMOW-UHFFFAOYSA-N,4,2.1,3,NA,NA,NA,NA,2,1,NA,197,NA,NA,NA,NA,131,66,NA,3,6
137105,"1,4,5,6-Tetrahydropyrimidine",84.12,C4H8N2,"InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)",C1CNC=NC1,VBXZSFNZVNDOPB-UHFFFAOYSA-N,6,-0.4,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
137153,"4-Phenyl-1H-1,2,3-triazole",145.16,C8H7N3,"InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)",C1=CC=C(C=C1)C2=NNN=C2,LUEYUHCBBXWTQT-UHFFFAOYSA-N,9,1.3,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
137279,"Propyne, 1-bromo-",118.96,C3H3Br,InChI=1S/C3H3Br/c1-2-3-4/h1H3,CC#CBr,XXFUZSHTIOFGNV-UHFFFAOYSA-N,5,1.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
137356,Penequinine,315.4,C20H29NO2,"InChI=1S/C20H29NO2/c22-20(18-8-4-5-9-18,17-6-2-1-3-7-17)15-23-19-14-21-12-10-16(19)11-13-21/h1-3,6-7,16,18-19,22H,4-5,8-15H2",C1CCC(C1)C(COC2CN3CCC2CC3)(C4=CC=CC=C4)O,GTKRIWMDLNOSLI-UHFFFAOYSA-N,5,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
137357,Alismol,220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14+,15-/m1/s1",CC(C)C1=C[C@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-QLFBSQMISA-N,5,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
137443,Cyclopentadienyl,65.09,C5H5,InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H,C1=C[CH]C=C1,HPYIUKIBUJFXII-UHFFFAOYSA-N,4,1.8,4,NA,NA,NA,NA,NA,NA,NA,280,NA,NA,NA,NA,NA,NA,NA,1,4
137445,4-Fluorophenoxy,111.09,C6H4FO,InChI=1S/C6H4FO/c7-5-1-3-6(8)4-2-5/h1-4H,C1=CC(=CC=C1[O])F,QDKWLJJOYIFEBS-UHFFFAOYSA-N,3,1.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
137518,Trifluoromethyl radical,69.006,CF3,InChI=1S/CF3/c2-1(3)4,[C](F)(F)F,WZKSXHQDXQKIQJ-UHFFFAOYSA-N,4,1.5,7,1,NA,2,NA,5,NA,NA,446,64,NA,127,NA,319,NA,NA,4,15
137550,Phenylamino,92.12,C6H6N,"InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h1-5,7H",C1=CC=C(C=C1)[NH],HSMPSHPWCOOUJH-UHFFFAOYSA-N,4,0.9,2,NA,1,2,NA,2,NA,NA,142,NA,71,142,NA,142,NA,NA,4,7
137552,4-Methylbenzyl radical,105.16,C8H9,"InChI=1S/C8H9/c1-7-3-5-8(2)6-4-7/h3-6H,1H2,2H3",CC1=CC=C(C=C1)[CH2],GAFBGRBPYCNUCH-UHFFFAOYSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
137553,2-Butyl radical,57.11,C4H9,"InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3",CC[CH]C,ULOIAOPTGWSNHU-UHFFFAOYSA-N,4,2.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
137580,4-Methoxyphenyl,107.13,C7H7O,"InChI=1S/C7H7O/c1-8-7-5-3-2-4-6-7/h3-6H,1H3",COC1=CC=[C]C=C1,GPKUICFDWYEPTK-UHFFFAOYSA-N,4,2.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
137595,Pyrazine 1-oxide,96.09,C4H4N2O,InChI=1S/C4H4N2O/c7-6-3-1-5-2-4-6/h1-4H,C1=C[N+](=CC=N1)[O-],RUIZBQQGWNBRFH-UHFFFAOYSA-N,5,-1.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
137675,n-Hexyl,85.17,C6H13,"InChI=1S/C6H13/c1-3-5-6-4-2/h1,3-6H2,2H3",CCCCC[CH2],PQGAHNJECSVDEI-UHFFFAOYSA-N,3,3.9,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
137767,1-Propenyl,39.06,C3H3,"InChI=1S/C3H3/c1-3-2/h1H,2H2",C=C=[CH],DITHIFQMPPCBCU-UHFFFAOYSA-N,3,0.8,24,4,NA,24,1,21,7,1,1592,265,NA,1592,66,1393,464,66,7,82
137782,4-Bromophenyl,156,C6H4Br,InChI=1S/C6H4Br/c7-6-4-2-1-3-5-6/h2-5H,C1=CC(=CC=[C]1)Br,REHHBTUVMSHZNT-UHFFFAOYSA-N,3,3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
137832,3-Methoxyphenyl isothiocyanate,165.21,C8H7NOS,"InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3",COC1=CC=CC(=C1)N=C=S,WHBYCPUKGYEYFU-UHFFFAOYSA-N,7,3.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
137849,Methylcarbonyl,43.04,C2H3O,InChI=1S/C2H3O/c1-2-3/h1H3,C[C]=O,TUCNEACPLKLKNU-UHFFFAOYSA-N,4,-0.3,301,80,14,40,2,148,10,6,14511,3857,675,1928,96,7135,482,289,8,601
137902,n-Heptyl,99.19,C7H15,"InChI=1S/C7H15/c1-3-5-7-6-4-2/h1,3-7H2,2H3",CCCCCC[CH2],AQMHNCQZLQUNJI-UHFFFAOYSA-N,4,4.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,1,1
137907,Pentafluoroethyl,119.01,C2F5,"InChI=1S/C2F5/c3-1(4)2(5,6)7",[C](C(F)(F)F)(F)F,IBPHXKCFBXEFQP-UHFFFAOYSA-N,3,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
137994,"4-Hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl",172.24,C9H18NO2,"InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3",CC1(CC(CC(N1[O])(C)C)O)C,UZFMOKQJFYMBGY-UHFFFAOYSA-N,14,0.9,1,NA,1,3,NA,4,NA,NA,69,NA,69,206,NA,275,NA,NA,4,9
138041,Fluoromethyl radical,33.025,CH2F,InChI=1S/CH2F/c1-2/h1H2,[CH2]F,VUWZPRWSIVNGKG-UHFFFAOYSA-N,3,0.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,1,2
138070,Cyclopentyl radical,69.12,C5H9,"InChI=1S/C5H9/c1-2-4-5-3-1/h1H,2-5H2",C1CC[CH]C1,BQOWUDKEXDCGQS-UHFFFAOYSA-N,3,3,2,NA,NA,3,NA,1,NA,NA,144,NA,NA,215,NA,72,NA,NA,3,6
138083,Isopropoxy,59.09,C3H7O,"InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3",CC(C)[O],ZOAMZFNAPHWBEN-UHFFFAOYSA-N,4,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
138251,7H-Benzocyclohepten-7-one,156.18,C11H8O,InChI=1S/C11H8O/c12-11-7-5-9-3-1-2-4-10(9)6-8-11/h1-8H,C1=CC=C2C=CC(=O)C=CC2=C1,VJPAMLCBTIWAHI-UHFFFAOYSA-N,6,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
138254,"1,3-Hexadiyne",78.11,C6H6,"InChI=1S/C6H6/c1-3-5-6-4-2/h1H,4H2,2H3",CCC#CC#C,AKOJBFZCIRFXBA-UHFFFAOYSA-N,5,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
138365,N-Methylmescaline,225.28,C12H19NO3,"InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3",CNCCC1=CC(=C(C(=C1)OC)OC)OC,OTXANOLOOUNVSR-UHFFFAOYSA-N,8,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
138398,Propylthio,75.16,C3H7S,"InChI=1S/C3H7S/c1-2-3-4/h2-3H2,1H3",CCC[S],HKPUZZOQHBYMPZ-UHFFFAOYSA-N,4,1.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,1,1
138558,"2,5-Cyclohexadienone",94.11,C6H6O,"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2",C1C=CC(=O)C=C1,WGHKKEJHRMUKDK-UHFFFAOYSA-N,4,1.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
138861,Vinyloxy,43.04,C2H3O,"InChI=1S/C2H3O/c1-2-3/h2H,1H2",[CH2]C=O,FATAVLOOLIRUNA-UHFFFAOYSA-N,4,-0.3,2,2,NA,NA,NA,2,NA,NA,159,159,NA,NA,NA,159,NA,NA,3,6
139034,1-Amino-2-indanol,149.19,C9H11NO,"InChI=1S/C9H11NO/c10-9-7-4-2-1-3-6(7)5-8(9)11/h1-4,8-9,11H,5,10H2",C1C(C(C2=CC=CC=C21)N)O,LOPKSXMQWBYUOI-UHFFFAOYSA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
139072,7-Nitrobenzoxadiazole-6-aminohexanoic acid,294.26,C12H14N4O5,"InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)",C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)O,DJFNQJJTTPMBIL-UHFFFAOYSA-N,5,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
140170,1-Methoxyethyl,59.09,C3H7O,"InChI=1S/C3H7O/c1-3-4-2/h3H,1-2H3",C[CH]OC,JQCSUVJDBHJKNG-UHFFFAOYSA-N,4,0.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,1,1
140286,2-Pentenyl,69.12,C5H9,"InChI=1S/C5H9/c1-3-5-4-2/h3,5H,1,4H2,2H3",CC[CH]C=C,WILKISNQLXFBSQ-UHFFFAOYSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
140467,Butoxy,73.11,C4H9O,"InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3",CCCC[O],QOOQLKSEGVNYLA-UHFFFAOYSA-N,3,0.9,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
140539,1-Chloroisoquinoline,163.6,C9H6ClN,InChI=1S/C9H6ClN/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,C1=CC=C2C(=C1)C=CN=C2Cl,MSQCQINLJMEVNJ-UHFFFAOYSA-N,7,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
140765,2(3H)-Furanone,84.07,C4H4O2,"InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2",C1C=COC1=O,RHDGNLCLDBVESU-UHFFFAOYSA-N,7,0.2,2,NA,NA,NA,NA,1,NA,NA,140,NA,NA,NA,NA,70,NA,NA,2,3
140814,Di(1H-pyrrol-2-yl)methane,146.19,C9H10N2,"InChI=1S/C9H10N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-6,10-11H,7H2",C1=CNC(=C1)CC2=CC=CN2,PBTPREHATAFBEN-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
140942,"Cyclohexanone, 2,2-diphenyl-",250.3,C18H18O,"InChI=1S/C18H18O/c19-17-13-7-8-14-18(17,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2",C1CCC(C(=O)C1)(C2=CC=CC=C2)C3=CC=CC=C3,VVZQVFCTDWFOOD-UHFFFAOYSA-N,5,4.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,74,NA,149,NA,NA,2,3
141276,"1,2,3-Selenadiazole",133.02,C2H2N2Se,InChI=1S/C2H2N2Se/c1-2-5-4-3-1/h1-2H,C1=C[Se]N=N1,BUOKUWQCVSZNCF-UHFFFAOYSA-N,4,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
141507,3-Methyl-2-butenyl,69.12,C5H9,"InChI=1S/C5H9/c1-4-5(2)3/h4H,1H2,2-3H3",C[C](C)C=C,ICPOKTZORRQGLK-UHFFFAOYSA-N,3,2.2,11,NA,NA,NA,NA,7,NA,NA,693,NA,NA,NA,NA,441,NA,NA,2,18
141643,2-Fluoropyrimidine,98.08,C4H3FN2,InChI=1S/C4H3FN2/c5-4-6-2-1-3-7-4/h1-3H,C1=CN=C(N=C1)F,WAVYAFBQOXCGSZ-UHFFFAOYSA-N,7,0,2,NA,NA,3,NA,2,NA,NA,101,NA,NA,151,NA,101,NA,NA,3,7
141735,o-Xylylene,104.15,C8H8,"InChI=1S/C8H8/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H2",C=C1C=CC=CC1=C,XURVRZSODRHRNK-UHFFFAOYSA-N,4,2.4,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
142550,4-Hydroxy-3-nitrobenzyl alcohol,169.13,C7H7NO4,"InChI=1S/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,9-10H,4H2",C1=CC(=C(C=C1CO)[N+](=O)[O-])O,IMLGJYRKLCMJPI-UHFFFAOYSA-N,5,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
143061,"1,3,5-Triaza-7-phosphaadamantane",157.15,C6H12N3P,InChI=1S/C6H12N3P/c1-7-2-9-3-8(1)5-10(4-7)6-9/h1-6H2,C1N2CN3CN1CP(C2)C3,FXXRPTKTLVHPAR-UHFFFAOYSA-N,7,0,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
143780,Propynyloxy,54.05,C3H2O,InChI=1S/C3H2O/c1-2-3-4/h1H2,C=C=C=O,TURAMGVWNUTQKH-UHFFFAOYSA-N,5,0.4,3,NA,NA,3,NA,3,NA,NA,239,NA,NA,239,NA,239,NA,NA,3,9
144120,2-Butenyl,55.1,C4H7,"InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3",C[CH]C=C,CRPTXKKKIGGDBX-UHFFFAOYSA-N,4,2.4,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
145386,"3,7,11,15-Tetramethylhexadec-2-en-1-ol",296.5,C20H40O,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3",CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C,BOTWFXYSPFMFNR-UHFFFAOYSA-N,9,8.2,5,NA,NA,1,NA,2,NA,NA,313,NA,NA,63,NA,125,NA,NA,3,8
145655,3-Hydroxybenzyl,107.13,C7H7O,"InChI=1S/C7H7O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H2",[CH2]C1=CC(=CC=C1)O,OKXJJSDTQZSGLY-UHFFFAOYSA-N,3,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
145659,Sinensetin,372.4,C20H20O7,"InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)OC,LKMNXYDUQXAUCZ-UHFFFAOYSA-N,11,3,2,3,NA,NA,NA,2,NA,NA,148,222,NA,NA,NA,148,NA,NA,3,7
145726,"3',4'-Dihydroxyflavone",254.24,C15H10O4,"InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H",C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O,SRNPMQHYWVKBAV-UHFFFAOYSA-N,8,2.8,3,NA,1,2,NA,1,NA,NA,254,NA,85,169,NA,85,NA,NA,4,7
145729,Deoxyuridine-5'-diphosphate,388.16,C9H14N2O11P2,"InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O,QHWZTVCCBMIIKE-SHYZEUOFSA-N,10,-4.4,1,NA,NA,NA,NA,2,NA,NA,71,NA,NA,NA,NA,143,NA,NA,2,3
145742,Proline,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1",C1C[C@H](NC1)C(=O)O,ONIBWKKTOPOVIA-BYPYZUCNSA-N,15,-2.5,417,55,84,90,NA,356,20,4,16088,2131,3256,3486,NA,13734,775,155,7,1026
145772,"4,9-Dihydro-3H-Pyrido[3,4-b]indole",170.21,C11H10N2,"InChI=1S/C11H10N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,7,13H,5-6H2",C1CN=CC2=C1C3=CC=CC=C3N2,NTYXKFHKVREUMR-UHFFFAOYSA-N,8,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
145779,Homomoschatoline,321.3,C19H15NO4,"InChI=1S/C19H15NO4/c1-22-17-12-8-9-20-15-13(12)14(18(23-2)19(17)24-3)10-6-4-5-7-11(10)16(15)21/h4-9H,1-3H3",COC1=C(C(=C2C3=CC=CC=C3C(=O)C4=NC=CC1=C24)OC)OC,WXGQWNXTPSGPIX-UHFFFAOYSA-N,5,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
145787,Quinoline-2-carboxamide,172.18,C10H8N2O,"InChI=1S/C10H8N2O/c11-10(13)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,(H2,11,13)",C1=CC=C2C(=C1)C=CC(=N2)C(=O)N,ZEXKKIXCRDTKBF-UHFFFAOYSA-N,5,1,1,1,1,NA,NA,3,NA,NA,85,85,85,NA,NA,254,NA,NA,4,6
145815,D-Glutamine,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1",C(CC(=O)N)[C@H](C(=O)O)N,ZDXPYRJPNDTMRX-GSVOUGTGSA-N,13,-3.1,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
145826,"3',4'-Dihydroxyflavonol",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H",C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O,KPGMHZQXQVDYNT-UHFFFAOYSA-N,9,2.7,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
145858,Flavylium,207.25,C15H11O,InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1,C1=CC=C(C=C1)C2=[O+]C3=CC=CC=C3C=C2,NWKFECICNXDNOQ-UHFFFAOYSA-N,8,NULL,42,12,2,14,NA,77,1,NA,2131,609,101,710,NA,3906,51,NA,6,148
145881,"3-(4-Aminopyridin-3-yl)-1,1-dimethylurea",180.21,C8H12N4O,"InChI=1S/C8H12N4O/c1-12(2)8(13)11-7-5-10-4-3-6(7)9/h3-5H,1-2H3,(H2,9,10)(H,11,13)",CN(C)C(=O)NC1=C(C=CN=C1)N,ZGDYCZUBOHHZEE-UHFFFAOYSA-N,4,-0.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
145937,Eckol,372.3,C18H12O9,"InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H",C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O,PCZZRBGISTUIOA-UHFFFAOYSA-N,7,2.5,3,1,NA,3,NA,4,NA,NA,227,76,NA,227,NA,303,NA,NA,4,11
146286,Diamsar chelate,314.47,C14H34N8,"InChI=1S/C14H34N8/c15-13-7-17-1-2-18-8-14(16,11-21-5-3-19-9-13)12-22-6-4-20-10-13/h17-22H,1-12,15-16H2",C1CNCC2(CNCCNCC(CN1)(CNCCNC2)N)N,UQQQAKFVWNQYTP-UHFFFAOYSA-N,5,-4.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
146323,Phenethyl,105.16,C8H9,"InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2",[CH2]CC1=CC=CC=C1,KRTGJZMJJVEKRX-UHFFFAOYSA-N,4,3.1,4,NA,NA,2,NA,4,NA,NA,288,NA,NA,144,NA,288,NA,NA,3,10
146480,Methioninamide,148.23,C5H12N2OS,"InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1",CSCC[C@@H](C(=O)N)N,GSYTVXOARWSQSV-BYPYZUCNSA-N,6,-0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
146494,N-(Pyridine-2-carbonyl)pyridine-2-carboxamide,227.22,C12H9N3O2,"InChI=1S/C12H9N3O2/c16-11(9-5-1-3-7-13-9)15-12(17)10-6-2-4-8-14-10/h1-8H,(H,15,16,17)",C1=CC=NC(=C1)C(=O)NC(=O)C2=CC=CC=N2,IZWWLMMXODPJNV-UHFFFAOYSA-N,4,1.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
146570,Escitalopram,324.4,C20H21FN2O,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1",CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,WSEQXVZVJXJVFP-FQEVSTJZSA-N,15,3.2,42,50,2,22,1,15,8,3,2116,2519,101,1108,50,756,403,151,8,143
146798,Procyanidin B3,578.5,C30H26O12,"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1",C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-AVFWISQGSA-N,10,2.4,2,NA,NA,NA,NA,2,NA,NA,156,NA,NA,NA,NA,156,NA,NA,2,4
146831,Halleridone,154.16,C8H10O3,"InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2",C1COC2C1(C=CC(=O)C2)O,HSGPAWIMHOPPDA-UHFFFAOYSA-N,4,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
146896,"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide",189.25,C12H15NO,"InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3",C[N+]1(CCC(=CC1)C2=CC=CC=C2)[O-],FZVSMNOAJGWONA-UHFFFAOYSA-N,4,1.6,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,87,NA,NA,173,NA,2,3
146898,"Pregna-4,17(20)-diene-3,16-dione",312.4,C21H28O2,"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15-,17+,18+,20+,21-/m1/s1",CC=C1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,WDXRGPWQVHZTQJ-NRJJLHBYSA-N,4,3.9,NA,1,NA,2,NA,2,NA,NA,NA,68,NA,136,NA,136,NA,NA,3,5
147004,Se-methylselenocysteine,182.09,C4H9NO2Se,"InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1",C[Se]C[C@@H](C(=O)O)N,XDSSPSLGNGIIHP-VKHMYHEASA-N,12,NULL,3,NA,NA,NA,NA,2,NA,NA,213,NA,NA,NA,NA,133,NA,NA,2,5
147030,1-Acetyl-2-(3-pyrrolidino-1-propynyl)piperidine,234.34,C14H22N2O,"InChI=1S/C14H22N2O/c1-13(17)16-12-3-2-7-14(16)8-6-11-15-9-4-5-10-15/h14H,2-5,7,9-12H2,1H3",CC(=O)N1CCCCC1C#CCN2CCCC2,DSPDJPFEBQTXDO-UHFFFAOYSA-N,7,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
147033,beta-1-Indazolealanine,205.21,C10H11N3O2,"InChI=1S/C10H11N3O2/c11-8(10(14)15)6-13-9-4-2-1-3-7(9)5-12-13/h1-5,8H,6,11H2,(H,14,15)/t8-/m0/s1",C1=CC=C2C(=C1)C=NN2C[C@@H](C(=O)O)N,VXGGDWZWROEXQG-QMMMGPOBSA-N,3,-2.1,NA,5,NA,NA,NA,NA,NA,NA,NA,443,NA,NA,NA,NA,NA,NA,1,5
147043,Kinetensin,1172.4,C56H85N17O11,"InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)O)N,PANUJGMSOSQAAY-IHXGQVBNSA-N,5,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
147129,"N-(2,6-Dimethylphenyl)-4-[[(diethylamino)acetyl]amino]benzamide",353.5,C21H27N3O2,"InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)",CCN(CC)CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2C)C,KWYCPUNAAYFHAK-UHFFFAOYSA-N,4,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
147253,Glutathione monoethyl ester,335.38,C12H21N3O6S,"InChI=1S/C12H21N3O6S/c1-2-21-10(17)5-14-11(18)8(6-22)15-9(16)4-3-7(13)12(19)20/h7-8,22H,2-6,13H2,1H3,(H,14,18)(H,15,16)(H,19,20)/t7-,8-/m0/s1",CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N,JKRODHBGNBKZLE-YUMQZZPRSA-N,6,-3.8,8,NA,NA,1,NA,3,NA,NA,544,NA,NA,68,NA,204,NA,NA,3,12
147299,Procyanidin B4,578.5,C30H26O12,"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-VUGKQVTMSA-N,8,2.4,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
147311,"5,6-Indolinediol",151.16,C8H9NO2,"InChI=1S/C8H9NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9-11H,1-2H2",C1CNC2=CC(=C(C=C21)O)O,VGSVNUGKHOVSPK-UHFFFAOYSA-N,8,1.2,NA,NA,NA,5,NA,5,NA,NA,NA,NA,NA,438,NA,438,NA,NA,2,10
147480,(S)-2-Amino-4-azidobutanoic acid,144.13,C4H8N4O2,"InChI=1S/C4H8N4O2/c5-3(4(9)10)1-2-7-8-6/h3H,1-2,5H2,(H,9,10)/t3-/m0/s1",C(CN=[N+]=[N-])[C@@H](C(=O)O)N,NNWQLZWAZSJGLY-VKHMYHEASA-N,6,-2.1,2,NA,NA,NA,NA,2,NA,NA,154,NA,NA,NA,NA,154,NA,NA,2,4
147523,Nooglutil,268.22,C11H12N2O6,"InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1",C1=C(C=NC=C1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,XFZGYOJFPGPYCS-QMMMGPOBSA-N,5,-0.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
147545,"2H-Purin-2-one, 1,7-dihydro-, oxime",151.13,C5H5N5O,"InChI=1S/C5H5N5O/c11-10-5-6-1-3-4(9-5)8-2-7-3/h1-2,11H,(H2,6,7,8,9,10)",C1=C2C(=NC(=N1)NO)N=CN2,REYLNMLHVSCBDB-UHFFFAOYSA-N,4,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
147629,"1-N,1-N-Bis(2-chloroethyl)-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine",395.3,C15H24Cl2N4O2S,"InChI=1S/C15H24Cl2N4O2S/c1-19-8-10-21(11-9-19)24(22,23)13-2-3-15(14(18)12-13)20(6-4-16)7-5-17/h2-3,12H,4-11,18H2,1H3",CN1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N(CCCl)CCCl)N,YLQTYYRWHGAQNZ-UHFFFAOYSA-N,0,1.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,180,NA,NA,1,3
147806,"2,3-Dihydroflavon-3-ol",240.25,C15H12O3,"InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H",C1=CC=C(C=C1)C2C(C(=O)C3=CC=CC=C3O2)O,YEDFEBOUHSBQBT-UHFFFAOYSA-N,5,2.4,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
148119,3-Aminopiperidine,100.16,C5H12N2,"InChI=1S/C5H12N2/c6-5-2-1-3-7-4-5/h5,7H,1-4,6H2",C1CC(CNC1)N,PEUGKEHLRUVPAN-UHFFFAOYSA-N,5,-0.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
148121,Pralatrexate,477.5,C23H23N7O5,"InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1",C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,OGSBUKJUDHAQEA-WMCAAGNKSA-N,15,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
148124,Docetaxel,807.9,C43H53NO14,"InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1",CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O,ZDZOTLJHXYCWBA-VCVYQWHSSA-N,16,1.6,1,NA,NA,NA,NA,6,NA,NA,38,NA,NA,NA,NA,229,NA,NA,2,7
148166,Temiverine,385.5,C24H35NO3,"InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3",CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O,DMEPDNFRHUGNPT-UHFFFAOYSA-N,8,4.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
148178,"(1,1-Dimethylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate",462.7,C25H53NO4P,"InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3/p+1",CCCCCCCCCCCCCCCCCCOP(=O)(O)OC1CC[N+](CC1)(C)C,SZFPYBIJACMNJV-UHFFFAOYSA-O,5,8.4,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,126,NA,126,NA,NA,2,4
148184,Ampalex,241.29,C14H15N3O,"InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2",C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2,ANDGGVOPIJEHOF-UHFFFAOYSA-N,11,1.8,8,3,NA,2,1,4,1,NA,611,229,NA,153,76,306,76,NA,6,19
148191,"[4-[2-(1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl)propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3",CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,CBPNZQVSJQDFBE-UHFFFAOYSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
148192,Atazanavir,704.9,C38H52N6O7,"InChI=1S/C38H52N6O7/c1-37(2,3)31(41-35(48)50-7)33(46)40-29(22-25-14-10-9-11-15-25)30(45)24-44(43-34(47)32(38(4,5)6)42-36(49)51-8)23-26-17-19-27(20-18-26)28-16-12-13-21-39-28/h9-21,29-32,45H,22-24H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t29-,30-,31+,32+/m0/s1",CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC,AXRYRYVKAWYZBR-GASGPIRDSA-N,15,5.6,1,1,NA,NA,NA,1,NA,NA,54,54,NA,NA,NA,54,NA,NA,3,3
148195,Lonafarnib,638.8,C27H31Br2ClN4O2,"InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1",C1CN(CCC1CC(=O)N2CCC(CC2)[C@@H]3C4=C(CCC5=C3N=CC(=C5)Br)C=C(C=C4Br)Cl)C(=O)N,DHMTURDWPRKSOA-RUZDIDTESA-N,14,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
148197,Diquafosol,790.3,C18H26N4O23P4,"InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O,NMLMACJWHPHKGR-NCOIDOBVSA-N,12,-9.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,139,NA,NA,2,3
148200,Zonampanel,331.24,C13H9N5O6,"InChI=1S/C13H9N5O6/c19-11(20)5-17-8-4-9(16-2-1-14-6-16)10(18(23)24)3-7(8)15-12(21)13(17)22/h1-4,6H,5H2,(H,15,21)(H,19,20)",C1=CN(C=N1)C2=C(C=C3C(=C2)N(C(=O)C(=O)N3)CC(=O)O)[N+](=O)[O-],SPXYHZRWPRQLNS-UHFFFAOYSA-N,10,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
148201,Tariquidar,646.7,C38H38N4O6,"InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)",COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)OC)OC,LGGHDPFKSSRQNS-UHFFFAOYSA-N,12,6.1,5,NA,NA,2,NA,7,NA,NA,329,NA,NA,132,NA,461,NA,NA,3,14
148264,5-Hydroperoxymethyl-2'-deoxyuridine,274.23,C10H14N2O7,"InChI=1S/C10H14N2O7/c13-3-7-6(14)1-8(19-7)12-2-5(4-18-17)9(15)11-10(12)16/h2,6-8,13-14,17H,1,3-4H2,(H,11,15,16)/t6-,7+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)COO)CO)O,STXZSCOOCRDNCN-XLPZGREQSA-N,7,-2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
148556,3-O-Acetylpinobanksin,314.29,C17H14O6,"InChI=1S/C17H14O6/c1-9(18)22-17-15(21)14-12(20)7-11(19)8-13(14)23-16(17)10-5-3-2-4-6-10/h2-8,16-17,19-20H,1H3/t16-,17+/m1/s1",CC(=O)O[C@@H]1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3,BJYHZSNSMVEQEH-SJORKVTESA-N,6,2.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
148644,"1-Propanol, hexafluoro-",168.04,C3H2F6O,"InChI=1S/C3H2F6O/c4-1(5)2(6,7)3(8,9)10/h1,10H",C(C(C(O)(F)F)(F)F)(F)F,YEDDVXZFXSHDIB-UHFFFAOYSA-N,4,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
148756,"7,8-Dehydrorutaecarpine",285.3,C18H11N3O,"InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-10,19H",C1=CC=C2C(=C1)C3=C(N2)C4=NC5=CC=CC=C5C(=O)N4C=C3,KLONOPPMRIDVGM-UHFFFAOYSA-N,7,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
148841,"N-(2,6-Dimethylergoline-8-yl)-2,2-dimethylpropanamide",339.5,C21H29N3O,"InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16+,18+/m0/s1",CC1=C2C[C@@H]3[C@H](C[C@@H](CN3C)NC(=O)C(C)(C)C)C4=C2C(=CC=C4)N1,ZNMWUMGOSWLWOH-FDQGKXFDSA-N,8,3.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
148879,"1,2-Dioctanoyl-sn-glycerol",344.5,C19H36O5,"InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1",CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC,ZQBULZYTDGUSSK-KRWDZBQOSA-N,10,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
148991,Tripeptide S,458.6,C18H28N5O3S3,"InChI=1S/C18H27N5O3S3/c1-11(24)15(19)17(26)21-7-5-14-22-13(10-27-14)18-23-12(9-28-18)16(25)20-6-4-8-29(2)3/h9-11,15,24H,4-8,19H2,1-3H3,(H-,20,21,25,26)/p+1",CC(C(C(=O)NCCC1=NC(=CS1)C2=NC(=CS2)C(=O)NCCC[S+](C)C)N)O,QIULHWFQDVHRAJ-UHFFFAOYSA-O,4,0.8,16,NA,1,NA,NA,19,NA,NA,966,NA,60,NA,NA,1147,NA,NA,3,36
149096,Levofloxacin,361.4,C18H20FN3O4,"InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1",C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O,GSDSWSVVBLHKDQ-JTQLQIEISA-N,16,-0.4,2,6,NA,1,NA,4,1,NA,88,263,NA,44,NA,175,44,NA,5,14
150311,Ezetimibe,409.4,C24H21F2NO3,"InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O,OLNTVTPDXPETLC-XPWALMASSA-N,16,4,5,1,NA,1,NA,3,NA,NA,247,49,NA,49,NA,148,NA,NA,4,10
150315,4-Borono-L-phenylalanine,209.01,C9H12BNO4,"InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1",B(C1=CC=C(C=C1)C[C@@H](C(=O)O)N)(O)O,NFIVJOSXJDORSP-QMMMGPOBSA-N,9,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
150459,"1-Methyl-4-phenyl-2,3-dihydropyridinium",172.25,C12H14N,"InChI=1S/C12H14N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,9H,8,10H2,1H3/q+1",C[N+]1=CC=C(CC1)C2=CC=CC=C2,XQWOWMFNCZGEIT-UHFFFAOYSA-N,5,1.3,NA,NA,NA,8,2,2,10,NA,NA,NA,NA,623,156,156,779,NA,4,22
150585,"2,5-Bis(1-aziridinyl)-3-bromo-6-ethyl-2,5-cyclohexadiene-1,4-dione",297.15,C12H13BrN2O2,"InChI=1S/C12H13BrN2O2/c1-2-7-9(14-3-4-14)12(17)8(13)10(11(7)16)15-5-6-15/h2-6H2,1H3",CCC1=C(C(=O)C(=C(C1=O)N2CC2)Br)N3CC3,QLCVCPLHSTWZAX-UHFFFAOYSA-N,4,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
150610,Ertapenem,475.5,C22H25N3O7S,"InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1",C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O,JUZNIMUFDBIJCM-ANEDZVCMSA-N,14,-1.5,NA,2,NA,NA,NA,2,NA,NA,NA,109,NA,NA,NA,109,NA,NA,2,4
150680,Ethyl docosahexaenate,356.5,C24H36O2,"InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3",CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC,TYLNXKAVUJJPMU-UHFFFAOYSA-N,6,8.7,3,NA,NA,1,NA,1,NA,NA,247,NA,NA,82,NA,82,NA,NA,3,5
150695,Ethyl N-butyl-N-nitrososuccinamate,230.26,C10H18N2O4,"InChI=1S/C10H18N2O4/c1-3-5-8-12(11-15)9(13)6-7-10(14)16-4-2/h3-8H2,1-2H3",CCCCN(C(=O)CCC(=O)OCC)N=O,HMPMUMHAXRUBCH-UHFFFAOYSA-N,6,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
150846,"1-Phenyl-3-azabicyclo[3.1.0]hexane-2,4-dione",187.19,C11H9NO2,"InChI=1S/C11H9NO2/c13-9-8-6-11(8,10(14)12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13,14)",C1C2C1(C(=O)NC2=O)C3=CC=CC=C3,GBKKVNBNBVUCIV-UHFFFAOYSA-N,4,0.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
150868,"Pyrrole-2,3,5-tricarboxylic acid",199.12,C7H5NO6,"InChI=1S/C7H5NO6/c9-5(10)2-1-3(6(11)12)8-4(2)7(13)14/h1,8H,(H,9,10)(H,11,12)(H,13,14)",C1=C(NC(=C1C(=O)O)C(=O)O)C(=O)O,UGSAVTSXHXRENH-UHFFFAOYSA-N,5,0,1,NA,NA,2,NA,NA,1,NA,78,NA,NA,157,NA,NA,78,NA,3,4
150884,"1H-Pyrrole-2,3-dicarboxylic acid",155.11,C6H5NO4,"InChI=1S/C6H5NO4/c8-5(9)3-1-2-7-4(3)6(10)11/h1-2,7H,(H,8,9)(H,10,11)",C1=CNC(=C1C(=O)O)C(=O)O,OEUSNWDYXDEXDR-UHFFFAOYSA-N,5,0.1,1,NA,NA,2,NA,NA,1,NA,87,NA,NA,173,NA,NA,87,NA,3,4
150893,"3,3',4',5,6,7,8-Heptamethoxyflavone",432.4,C22H24O9,"InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC,SSXJHQZOHUYEGD-UHFFFAOYSA-N,9,3.2,1,NA,NA,1,NA,5,NA,NA,76,NA,NA,76,NA,378,NA,NA,3,7
150899,"1,3,5(10)-Estratriene",240.4,C18H24,"InChI=1S/C18H24/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h2-3,5-6,15-17H,4,7-12H2,1H3/t15-,16-,17+,18+/m1/s1",C[C@@]12CCC[C@H]1[C@@H]3CCC4=CC=CC=C4[C@H]3CC2,HLCRYAZDZCJZFG-BDXSIMOUSA-N,8,6,4,NA,NA,NA,NA,1,NA,NA,325,NA,NA,NA,NA,81,NA,NA,2,5
150914,gamma-Glutamylglutamine,275.26,C10H17N3O6,"InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)[C@@H](C(=O)O)N,JBFYFLXEJFQWMU-WDSKDSINSA-N,6,-4.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
150929,"3,4-Dihydroxybutanoic acid",120.1,C4H8O4,"InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)",C(C(CO)O)C(=O)O,DZAIOXUZHHTJKN-UHFFFAOYSA-N,8,-1.6,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
150986,"Androst-4-ene-3,6,17-trione",300.4,C19H24O3,"InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=O)C4=CC(=O)CC[C@]34C,PJMNEPMSGCRSRC-IEVKOWOJSA-N,5,2.1,NA,4,NA,NA,NA,NA,NA,NA,NA,277,NA,NA,NA,NA,NA,NA,1,4
150996,2-Methylacetoacetic acid,116.11,C5H8O3,"InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)",CC(C(=O)C)C(=O)O,GCXJINGJZAOJHR-UHFFFAOYSA-N,5,0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
151008,N-Palmitoylglycine,313.5,C18H35NO3,"InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)",CCCCCCCCCCCCCCCC(=O)NCC(=O)O,KVTFEOAKFFQCCX-UHFFFAOYSA-N,9,6.5,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
151011,"2-Hydroxy-1,4-benzoquinone",124.09,C6H4O3,"InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H",C1=CC(=O)C(=CC1=O)O,GPLIMIJPIZGPIF-UHFFFAOYSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
151069,"Carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/t17-,19+,24+,25+,27-,29+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC,AYUNIORJHRXIBJ-JDHGPBJTSA-N,5,2.6,6,NA,4,6,NA,9,1,NA,367,NA,244,367,NA,550,61,NA,5,26
151075,Nepafenac,254.28,C15H14N2O2,"InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)",C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N,QEFAQIPZVLVERP-UHFFFAOYSA-N,14,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
151095,6-Carboxyfluorescein diacetate,460.4,C25H16O9,"InChI=1S/C25H16O9/c1-12(26)31-15-4-7-18-21(10-15)33-22-11-16(32-13(2)27)5-8-19(22)25(18)20-9-14(23(28)29)3-6-17(20)24(30)34-25/h3-11H,1-2H3,(H,28,29)",CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3,QMOGCCYGOPYYNT-UHFFFAOYSA-N,4,3.2,2,NA,NA,2,NA,3,NA,NA,154,NA,NA,154,NA,231,NA,NA,3,7
151108,L-Quebrachitol,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1",COC1[C@@H]([C@H](C([C@@H]([C@H]1O)O)O)O)O,DSCFFEYYQKSRSV-MBXCVVGISA-N,6,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
151118,4-Acetamido-N-tert-butylbenzamide,234.29,C13H18N2O2,"InChI=1S/C13H18N2O2/c1-9(16)14-11-7-5-10(6-8-11)12(17)15-13(2,3)4/h5-8H,1-4H3,(H,14,16)(H,15,17)",CC(=O)NC1=CC=C(C=C1)C(=O)NC(C)(C)C,DJKNRCWSXSZACF-UHFFFAOYSA-N,6,2,1,2,NA,2,NA,3,NA,NA,87,173,NA,173,NA,260,NA,NA,4,8
151134,Phenylalanylglutamate,294.3,C14H18N2O5,"InChI=1S/C14H18N2O5/c15-10(8-9-4-2-1-3-5-9)13(19)16-11(14(20)21)6-7-12(17)18/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N,JXWLMUIXUXLIJR-QWRGUYRKSA-N,6,-3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
151138,trans-4-Hydroxycyclohexanecarboxylic acid,144.17,C7H12O3,"InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)",C1CC(CCC1C(=O)O)O,HCFRWBBJISAZNK-UHFFFAOYSA-N,7,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
151152,Threonic acid,136.1,C4H8O5,"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m1/s1",C([C@H]([C@@H](C(=O)O)O)O)O,JPIJQSOTBSSVTP-GBXIJSLDSA-N,6,-2.1,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,78,NA,NA,3,3
151166,Lumiracoxib,293.72,C15H13ClFNO2,"InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)",CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O,KHPKQFYUPIUARC-UHFFFAOYSA-N,13,4.2,2,1,NA,NA,NA,NA,NA,NA,133,67,NA,NA,NA,NA,NA,NA,2,3
151170,Cilomilast,343.4,C20H25NO4,"InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)",COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3,CFBUZOUXXHZCFB-UHFFFAOYSA-N,12,3.4,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,NA,NA,NA,2,2
151171,Conivaptan,498.6,C32H26N4O2,"InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)",CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6,IKENVDNFQMCRTR-UHFFFAOYSA-N,14,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
151172,Cariporide,283.35,C12H17N3O3S,"InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)",CC(C)C1=C(C=C(C=C1)C(=O)N=C(N)N)S(=O)(=O)C,IWXNYAIICFKCTM-UHFFFAOYSA-N,11,1.2,1,NA,NA,1,NA,1,NA,NA,61,NA,NA,61,NA,74,NA,NA,3,3
151177,Mevinacor,404.5,C24H36O5,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20?,21-,23-/m0/s1",CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1C([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,PCZOHLXUXFIOCF-ZYFIBHMZSA-N,7,4.3,3,1,NA,1,NA,1,NA,NA,207,69,NA,69,NA,69,NA,NA,4,6
151179,Disufenton,337.4,C11H15NO7S2,"InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)",CC(C)(C)[N+](=CC1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)[O-],OVTCHWSLKGENKP-UHFFFAOYSA-N,4,-0.6,1,2,NA,1,NA,7,NA,NA,70,139,NA,70,NA,488,NA,NA,4,11
151182,"5-Methoxy-N,N-diisopropyltryptamine",274.4,C17H26N2O,"InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3",CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C,DNBPMBJFRRVTSJ-UHFFFAOYSA-N,10,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
151194,Vatalanib,346.8,C20H15ClN4,"InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)",C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4,YCOYDOIWSSHVCK-UHFFFAOYSA-N,11,4.5,1,NA,NA,1,NA,3,NA,NA,65,NA,NA,68,NA,203,NA,NA,3,5
151202,3-O-Acetyloleanolic acid,498.7,C32H50O4,"InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1",CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)C,RIXNFYQZWDGQAE-DFHVBEEKSA-N,7,8.1,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
151205,L-Buthionine,191.29,C8H17NO2S,"InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1",CCCCSCC[C@@H](C(=O)O)N,LAXXPOJCFVMVAX-ZETCQYMHSA-N,4,-0.6,7,2,NA,13,NA,13,4,1,427,122,NA,792,NA,792,244,61,6,40
151268,"4-(2-Aminoethyl)-N,N-dimethylaniline",164.25,C10H16N2,"InChI=1S/C10H16N2/c1-12(2)10-5-3-9(4-6-10)7-8-11/h3-6H,7-8,11H2,1-2H3",CN(C)C1=CC=C(C=C1)CCN,BODSPBSIEGRURL-UHFFFAOYSA-N,6,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
151398,"3,4-Dihydroxystyrene",136.15,C8H8O2,"InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2",C=CC1=CC(=C(C=C1)O)O,FBTSUTGMWBDAAC-UHFFFAOYSA-N,4,2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,1,2
151410,Lysylphenylalanine,293.36,C15H23N3O3,"InChI=1S/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/t12-,13-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N,QCZYYEFXOBKCNQ-STQMWFEESA-N,6,-2.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
151427,1-Methyl-4-piperidyl acetate,157.21,C8H15NO2,"InChI=1S/C8H15NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h8H,3-6H2,1-2H3",CC(=O)OC1CCN(CC1)C,RWPYOAUYOSFJQV-UHFFFAOYSA-N,8,0.7,7,5,NA,1,NA,3,NA,1,593,423,NA,85,NA,254,NA,85,5,17
151428,Lysyl-serine,233.27,C9H19N3O4,"InChI=1S/C9H19N3O4/c10-4-2-1-3-6(11)8(14)12-7(5-13)9(15)16/h6-7,13H,1-5,10-11H2,(H,12,14)(H,15,16)/t6-,7-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N,YSZNURNVYFUEHC-BQBZGAKWSA-N,5,-4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
151529,Schisantherin A,536.6,C30H32O9,"InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1",C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3,UFCGDBKFOKKVAC-DSASHONVSA-N,6,5,3,NA,NA,3,NA,3,3,NA,222,NA,NA,222,NA,222,222,NA,4,12
151590,"beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)",938.7,C41H30O26,"InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2",C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O,JCGHAEBIBSEQAD-UHFFFAOYSA-N,5,2.4,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
151725,"3,4-Dihydroxymandelaldehyde",168.15,C8H8O4,"InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H",C1=CC(=C(C=C1C(C=O)O)O)O,YUGMCLJIWGEKCK-UHFFFAOYSA-N,7,-0.6,8,1,NA,4,NA,14,NA,NA,644,81,NA,322,NA,1128,NA,NA,4,27
151811,6-Hydroxybenzothiazole,151.19,C7H5NOS,"InChI=1S/C7H5NOS/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H",C1=CC2=C(C=C1O)SC=N2,ORIIXCOYEOIFSN-UHFFFAOYSA-N,4,1.7,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,NA,NA,NA,NA,NA,1,3
151917,Carbobenzoxyprolyl-leucyl-glycinamide,418.5,C21H30N4O5,"InChI=1S/C21H30N4O5/c1-14(2)11-17(24-20(28)16-9-6-10-22-16)19(27)23-12-18(26)25-21(29)30-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,22H,6,9-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,26,29)/t16-,17-/m0/s1",CC(C)C[C@@H](C(=O)NCC(=O)NC(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2,KFRZSJOPCRTHTH-IRXDYDNUSA-N,4,1.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
151930,Phenyl di-n-pentylphosphinate,282.36,C16H27O2P,"InChI=1S/C16H27O2P/c1-3-5-10-14-19(17,15-11-6-4-2)18-16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3",CCCCCP(=O)(CCCCC)OC1=CC=CC=C1,TUJWIYZCAPMHSA-UHFFFAOYSA-N,4,4.8,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
151956,Arg-arg,330.39,C12H26N8O3,"InChI=1S/C12H26N8O3/c13-7(3-1-5-18-11(14)15)9(21)20-8(10(22)23)4-2-6-19-12(16)17/h7-8H,1-6,13H2,(H,20,21)(H,22,23)(H4,14,15,18)(H4,16,17,19)/t7-,8-/m0/s1",C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N,OMLWNBVRVJYMBQ-YUMQZZPRSA-N,6,-6.5,4,NA,NA,NA,NA,2,NA,NA,291,NA,NA,NA,NA,146,NA,NA,2,6
152109,4-O-beta-D-Mannopyranosyl-D-mannopyranose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-KWCWEWCRSA-N,6,-4.7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
152128,N-Benzyloxycarbonylphenylalanylalanine,370.4,C20H22N2O5,"InChI=1S/C20H22N2O5/c1-14(19(24)25)21-18(23)17(12-15-8-4-2-5-9-15)22-20(26)27-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,21,23)(H,22,26)(H,24,25)/t14-,17-/m0/s1",C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,LEJTXQOVOPDGHS-YOEHRIQHSA-N,7,1.8,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
152238,Cys-cys,224.3,C6H12N2O3S2,"InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C([C@@H](C(=O)N[C@@H](CS)C(=O)O)N)S,OABOXRPGTFRBFZ-IMJSIDKUSA-N,4,-3.4,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,NA,NA,NA,2,2
152322,Histidylproline,252.27,C11H16N4O3,"InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O,LNCFUHAPNTYMJB-IUCAKERBSA-N,5,-2.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,163,NA,NA,2,3
152423,Glycyl-L-phenylalanine 2-naphthylamide,347.4,C21H21N3O2,"InChI=1S/C21H21N3O2/c22-14-20(25)24-19(12-15-6-2-1-3-7-15)21(26)23-18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19H,12,14,22H2,(H,23,26)(H,24,25)/t19-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN,YABDXPBHLDPMOA-IBGZPJMESA-N,7,2.8,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
152432,"5-[(3,4-Dihydroxyphenyl)methyl]oxolan-2-one",208.21,C11H12O4,"InChI=1S/C11H12O4/c12-9-3-1-7(6-10(9)13)5-8-2-4-11(14)15-8/h1,3,6,8,12-13H,2,4-5H2",C1CC(=O)OC1CC2=CC(=C(C=C2)O)O,ZNXXWTPQHVLMQT-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,2,NA,NA,84,NA,NA,NA,NA,167,NA,NA,2,3
152451,"2,2,6,6-Tetramethyl-4-capryloyl-oxypiperidine-1-oxyl",298.4,C17H32NO3,"InChI=1S/C17H32NO3/c1-6-7-8-9-10-11-15(19)21-14-12-16(2,3)18(20)17(4,5)13-14/h14H,6-13H2,1-5H3",CCCCCCCC(=O)OC1CC(N(C(C1)(C)C)[O])(C)C,QODOVAKWRHRQEC-UHFFFAOYSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
152670,"(S)-2-Amino-3-(2,4-dihydroxyphenyl)propanoic acid",197.19,C9H11NO4,"InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)/t7-/m0/s1",C1=CC(=C(C=C1O)O)C[C@@H](C(=O)O)N,UTIMIHJZXIJZKZ-ZETCQYMHSA-N,5,-2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
152819,"3,5-Dichloro-2-hydroxybenzenesulfonic acid",243.06,C6H4Cl2O4S,"InChI=1S/C6H4Cl2O4S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2,9H,(H,10,11,12)",C1=C(C=C(C(=C1S(=O)(=O)O)O)Cl)Cl,LWKJNIMGNUTZOO-UHFFFAOYSA-N,4,2.1,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
152867,"Galacturonic acid, D-",194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)",C(=O)C(C(C(C(C(=O)O)O)O)O)O,IAJILQKETJEXLJ-UHFFFAOYSA-N,6,-2.6,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
152932,1-[Bis(4-fluorophenyl)methyl]piperazine,288.33,C17H18F2N2,"InChI=1S/C17H18F2N2/c18-15-5-1-13(2-6-15)17(21-11-9-20-10-12-21)14-3-7-16(19)8-4-14/h1-8,17,20H,9-12H2",C1CN(CCN1)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,TTXIFFYPVGWLSE-UHFFFAOYSA-N,10,3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
152946,Moxifloxacin,401.4,C21H24FN3O4,"InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1",COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O,FABPRXSRWADJSP-MEDUHNTESA-N,15,0.6,NA,3,1,4,NA,3,NA,NA,NA,141,47,188,NA,141,NA,NA,4,11
153005,Tyramine O-sulfate,217.24,C8H11NO4S,"InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)",C1=CC(=CC=C1CCN)OS(=O)(=O)O,DYDUXGMDSXJQFT-UHFFFAOYSA-N,7,-2,1,2,NA,NA,NA,NA,NA,NA,82,165,NA,NA,NA,NA,NA,NA,2,3
153270,Pralnacasan,523.5,C26H29N5O7,"InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1",CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)C4=NC=CC5=CC=CC=C54,CXAGHAZMQSCAKJ-WAHHBDPQSA-N,12,0.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
153311,"[(1S,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate",303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15?,16?/m1/s1",CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-MKXJHAPZSA-N,13,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
153491,Octadecyl rhodamine 101 ester,491.6,C32H31N2O3,"InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2/p+1",C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=CC=CC=C8C(=O)O)CCC7,MUSLHCJRTRQOSP-UHFFFAOYSA-O,1,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
153557,"alpha-L-Mannopyranoside, 4-(isothiocyanatomethyl)phenyl 6-deoxy-",311.36,C14H17NO5S,"InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CN=C=S)O)O)O,QAZIHHJTZPNRCM-CNJBRALLSA-N,7,1.9,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,1,3
153711,"(3,4,5-Triacetyloxy-6-sulfanyloxan-2-yl)methyl acetate",364.37,C14H20O9S,"InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3",CC(=O)OCC1C(C(C(C(O1)S)OC(=O)C)OC(=O)C)OC(=O)C,SFOZKJGZNOBSHF-UHFFFAOYSA-N,3,1,2,1,NA,2,NA,13,1,NA,112,56,NA,112,NA,728,56,NA,5,19
153948,Ranirestat,420.2,C17H11BrFN3O4,"InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1",C1C(=O)NC(=O)[C@@]12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)F,QCVNMNYRNIMDKV-QGZVFWFLSA-N,11,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
153971,"1H-Imidazole, 4-(3-(3-(4-chlorophenyl)propoxy)propyl)-",278.78,C15H19ClN2O,"InChI=1S/C15H19ClN2O/c16-14-7-5-13(6-8-14)3-1-9-19-10-2-4-15-11-17-12-18-15/h5-8,11-12H,1-4,9-10H2,(H,17,18)",C1=CC(=CC=C1CCCOCCCC2=CN=CN2)Cl,GLSKFZAVXLRZDH-UHFFFAOYSA-N,6,3.5,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
153994,Clevidipine,456.3,C21H23Cl2NO6,"InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3",CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,KPBZROQVTHLCDU-UHFFFAOYSA-N,13,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
153999,Ruboxistaurin,468.5,C28H28N4O3,"InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1",CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O,ZCBUQCWBWNUWSU-SFHVURJKSA-N,11,2.7,1,1,NA,NA,NA,2,NA,NA,65,65,NA,NA,NA,130,NA,NA,3,4
154059,Solifenacin,362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1",C1CN2CCC1[C@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5,FBOUYBDGKBSUES-VXKWHMMOSA-N,13,4,4,20,NA,9,NA,2,1,NA,235,1173,NA,528,NA,117,59,NA,5,36
154098,"1-[Bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl]-4-(3-phenoxyphenyl)butane-1-sulfonic Acid",614.6,C28H39O11PS,"InChI=1S/C28H39O11PS/c1-27(2,3)25(29)35-19-37-40(31,38-20-36-26(30)28(4,5)6)24(41(32,33)34)17-11-13-21-12-10-16-23(18-21)39-22-14-8-7-9-15-22/h7-10,12,14-16,18,24H,11,13,17,19-20H2,1-6H3,(H,32,33,34)",CC(C)(C)C(=O)OCOP(=O)(C(CCCC1=CC(=CC=C1)OC2=CC=CC=C2)S(=O)(=O)O)OCOC(=O)C(C)(C)C,PMGZJNCIQHGNLT-UHFFFAOYSA-N,4,5.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
154101,Dexmethylphenidate,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1",COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC=CC=C2,DUGOZIWVEXMGBE-CHWSQXEVSA-N,13,0.2,5,1,NA,10,1,3,4,1,299,68,NA,684,68,205,274,68,7,25
154234,Peramivir,328.41,C15H28N4O4,"InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1",CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C,XRQDFNLINLXZLB-CKIKVBCHSA-N,13,0,1,1,NA,1,NA,NA,NA,NA,62,62,NA,62,NA,NA,NA,NA,3,3
154257,Bazedoxifene,470.6,C30H34N2O3,"InChI=1S/C30H34N2O3/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31/h6-15,20,33-34H,2-5,16-19,21H2,1H3",CC1=C(N(C2=C1C=C(C=C2)O)CC3=CC=C(C=C3)OCCN4CCCCCC4)C5=CC=C(C=C5)O,UCJGJABZCDBEDK-UHFFFAOYSA-N,14,6.1,1,1,NA,1,NA,4,NA,NA,62,62,NA,62,NA,249,NA,NA,4,7
154417,Hyoscyamine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1",CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3,RKUNBYITZUJHSG-VFSICIBPSA-N,16,1.8,NA,2,NA,2,NA,1,1,NA,NA,135,NA,135,NA,67,67,NA,4,6
154575,Piclamilast,381.2,C18H18Cl2N2O3,"InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)",COC1=C(C=C(C=C1)C(=O)NC2=C(C=NC=C2Cl)Cl)OC3CCCC3,RRRUXBQSQLKHEL-UHFFFAOYSA-N,12,4.2,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
155011,Aurantio-obtusin,330.29,C17H14O7,"InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3",CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O,RNXZPKOEJUFJON-UHFFFAOYSA-N,6,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
155094,6-Prenylnaringenin,340.4,C20H20O5,"InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1",CC(=CCC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C,YHWNASRGLKJRJJ-KRWDZBQOSA-N,7,4.3,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
155160,4-O-Methylhonokiol,280.4,C19H20O2,"InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3",COC1=C(C=C(C=C1)C2=C(C=CC(=C2)CC=C)O)CC=C,OQFHJKZVOALSPV-UHFFFAOYSA-N,8,5.3,7,2,NA,NA,NA,1,NA,NA,531,152,NA,NA,NA,76,NA,NA,3,10
155169,Kolaflavanone,588.5,C31H24O12,"InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1",COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)[C@@H]4[C@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O)O)O)O,GJWXCPDVDRIBKP-CNTBMXMRSA-N,6,4,3,NA,NA,4,NA,9,NA,NA,210,NA,NA,280,NA,629,NA,NA,3,16
155173,Tomentosin,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1",C[C@H]1C[C@@H]2[C@H](CC=C1CCC(=O)C)C(=C)C(=O)O2,AVFIYMSJDDGDBQ-CUOATXAZSA-N,7,1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
155220,N-Methyl-N-prop-2-ynyl-1H-inden-1-amine,183.25,C13H13N,"InChI=1S/C13H13N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-9,13H,10H2,2H3",CN(CC#C)C1C=CC2=CC=CC=C12,YYVSEWAFYXXHPE-UHFFFAOYSA-N,1,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
155240,Hydroxytyrosol Acetate,196.2,C10H12O4,"InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3,6,12-13H,4-5H2,1H3",CC(=O)OCCC1=CC(=C(C=C1)O)O,FGJGLFPNIZXRLV-UHFFFAOYSA-N,6,-0.1,1,1,NA,2,NA,NA,NA,NA,82,82,NA,164,NA,NA,NA,NA,3,4
155256,Schizandrin A,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+",C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC,JEJFTTRHGBKKEI-OKILXGFUSA-N,8,5.3,5,1,NA,1,NA,4,NA,NA,347,69,NA,69,NA,277,NA,NA,4,11
155315,"1,2,3,4-Tetrahydroacridine",183.25,C13H13N,"InChI=1S/C13H13N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3,5,7,9H,2,4,6,8H2",C1CCC2=NC3=CC=CC=C3C=C2C1,RXBYRTSOWREATF-UHFFFAOYSA-N,7,3.4,16,NA,NA,NA,NA,1,NA,NA,1259,NA,NA,NA,NA,79,NA,NA,2,17
155346,Cyanopindolol,287.36,C16H21N3O2,"InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-7,12,18-20H,9-10H2,1-3H3",CC(C)(C)NCC(COC1=CC=CC2=C1C=C(N2)C#N)O,QXIUMMLTJVHILT-UHFFFAOYSA-N,10,2,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
155380,Obtusin,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3",CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C(=C(C=C3C2=O)OC)OC)O,CFLNHFUPWNRWJA-UHFFFAOYSA-N,6,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
155435,Acolbifene,457.6,C29H31NO4,"InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1",CC1=C([C@@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)C5=CC=C(C=C5)O,DUYNJNWVGIWJRI-LJAQVGFWSA-N,9,5.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
155664,Z-Phe-Ala-Diazomethylketone,394.4,C21H22N4O4,"InChI=1S/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,13,15,18H,12,14H2,1H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1",C[C@@H](C(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,QMPATRQNERZOMF-YJBOKZPZSA-N,6,2,4,1,NA,NA,NA,NA,NA,NA,365,91,NA,NA,NA,NA,NA,NA,2,5
155672,Muscarone,172.24,C9H18NO2,"InChI=1S/C9H18NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-8H,5-6H2,1-4H3/q+1/t7-,8-/m0/s1",C[C@H]1C(=O)C[C@H](O1)C[N+](C)(C)C,XKOQIVSZENKHPJ-YUMQZZPRSA-N,6,0.2,2,1,NA,NA,NA,NA,NA,NA,182,91,NA,NA,NA,NA,NA,NA,2,3
155692,Spinosin,608.5,C28H32O15,"InChI=1S/C28H32O15/c1-39-14-7-15-18(12(32)6-13(40-15)10-2-4-11(31)5-3-10)22(35)19(14)26-27(24(37)21(34)16(8-29)41-26)43-28-25(38)23(36)20(33)17(9-30)42-28/h2-7,16-17,20-21,23-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26+,27-,28+/m1/s1",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,VGGSULWDCMWZPO-ODEMIOGVSA-N,4,-1.1,7,NA,NA,NA,NA,1,NA,NA,541,NA,NA,NA,NA,77,NA,NA,2,8
155749,Pergolide sulfoxide,330.5,C19H26N2OS,"InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16?,18-,23?/m1/s1",CCCN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CS(=O)C,WOIHSNDTPKFAJW-ASVPFLOSSA-N,4,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
155774,Xamoterol,339.39,C16H25N3O5,"InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)",C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O,DXPOSRCHIDYWHW-UHFFFAOYSA-N,11,-0.6,2,NA,NA,NA,NA,1,NA,NA,132,NA,NA,NA,NA,66,NA,NA,2,3
155778,"1-Methyl-4-(3-methoxyphenyl)-1,2,3,6-tetrahydropyridine",203.28,C13H17NO,"InChI=1S/C13H17NO/c1-14-8-6-11(7-9-14)12-4-3-5-13(10-12)15-2/h3-6,10H,7-9H2,1-2H3",CN1CCC(=CC1)C2=CC(=CC=C2)OC,GGKBOUJJRHFZRI-UHFFFAOYSA-N,5,2.1,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,2,2
155798,"(4As,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline",219.33,C13H21N3,"InChI=1S/C13H21N3/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12/h9-10,13H,2-8H2,1H3,(H,14,15)/t10-,13-/m0/s1",CCCN1CCC[C@@H]2[C@@H]1CC3=C(C2)NN=C3,FTSUPYGMFAPCFZ-GWCFXTLKSA-N,4,2.3,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,84,NA,NA,168,NA,2,3
155948,Atractylenolide III,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1",CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C,FBMORZZOJSDNRQ-GLQYFDAESA-N,12,2.1,1,1,NA,2,NA,2,NA,NA,74,74,NA,148,NA,148,NA,NA,4,6
156080,Polytuftsin,500.6,C21H40N8O6,"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O,IESDGNYHXIOKRW-YXMSTPNBSA-N,5,-7,1,NA,NA,1,NA,2,1,NA,64,NA,NA,64,NA,129,64,NA,4,5
156252,"4-Oxo-4-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-HXMLZIBGSA-N,14,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
156256,"Pyrrolidine, 2-butyl-5-heptyl-, (2R,5R)-rel-",225.41,C15H31N,"InChI=1S/C15H31N/c1-3-5-7-8-9-11-15-13-12-14(16-15)10-6-4-2/h14-16H,3-13H2,1-2H3/t14-,15-/m1/s1",CCCCCCC[C@@H]1CC[C@H](N1)CCCC,FIXZYWKWWCBXRZ-HUUCEWRRSA-N,4,5.6,1,NA,NA,NA,1,1,NA,NA,100,NA,NA,NA,100,100,NA,NA,3,3
156288,4-Oxononanal,156.22,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h8H,2-7H2,1H3",CCCCCC(=O)CCC=O,MGOKSQNXXRPCMD-UHFFFAOYSA-N,6,1.2,1,NA,NA,NA,NA,2,NA,NA,93,NA,NA,NA,NA,186,NA,NA,2,3
156328,Besonprodil,402.5,C21H23FN2O3S,"InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)",C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4,FCBQJNCAKZSIAH-UHFFFAOYSA-N,9,3,NA,NA,NA,9,NA,1,5,NA,NA,NA,NA,722,NA,80,401,NA,3,15
156333,Emonapride,387.9,C21H26ClN3O2,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1",C[C@@H]1[C@@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl,KRVOJOCLBAAKSJ-RDTXWAMCSA-N,11,3.9,1,NA,NA,9,NA,1,6,NA,69,NA,NA,621,NA,69,414,NA,4,17
156341,Semiglabrin,392.4,C23H20O6,"InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21+,22+/m0/s1",CC(=O)O[C@@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C,XTIQPKJOGKMOSY-KSEOMHKRSA-N,5,3.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
156375,Iofetamine (123I),299.18,C12H18IN,"InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3/i13-4",CC(C)NC(C)CC1=CC=C(C=C1)[123I],ISEHJSHTIVKELA-DCWJVSPSSA-N,5,3.6,4,2,NA,NA,NA,NA,NA,NA,354,186,NA,NA,NA,NA,NA,NA,2,6
156391,Naproxen,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1",C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O,CMWTZPSULFXXJA-VIFPVBQESA-N,15,3.3,71,19,1,8,NA,22,1,1,3372,902,61,380,NA,1045,47,47,7,123
156419,Cinacalcet,357.4,C22H22F3N,"InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1",C[C@H](C1=CC=CC2=CC=CC=C21)NCCCC3=CC(=CC=C3)C(F)(F)F,VDHAWDNDOKGFTD-MRXNPFEDSA-N,14,6.1,1,NA,NA,NA,1,NA,1,NA,55,NA,NA,NA,66,NA,66,NA,3,3
156422,Doramapimod,527.7,C31H37N5O3,"InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)",CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5,MVCOAUNKQVWQHZ-UHFFFAOYSA-N,11,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
156517,Nectandrin-B,344.4,C20H24O5,"InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+",C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C,GMXMKSFJQLFOSO-JARDSOJUSA-N,7,3.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
156615,(R)-alpha-Methylhistamine,125.17,C6H11N3,"InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1",C[C@H](CC1=CN=CN1)N,XNQIOISZPFVUFG-RXMQYKEDSA-N,9,-0.3,7,5,1,4,NA,6,NA,NA,465,332,66,266,NA,399,NA,NA,5,23
156646,"1H-Indole-4,6-dicarboximidamide, 2-phenyl-",277.32,C16H15N5,"InChI=1S/C16H15N5/c17-15(18)10-6-12(16(19)20)11-8-13(21-14(11)7-10)9-4-2-1-3-5-9/h1-8,21H,(H3,17,18)(H3,19,20)",C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3N2)C(=N)N)C(=N)N,BUOYTFVLNZIELF-UHFFFAOYSA-N,6,1.6,3,NA,NA,1,NA,5,NA,NA,200,NA,NA,67,NA,334,NA,NA,3,9
156868,Desethylprocainamide,207.27,C11H17N3O,"InChI=1S/C11H17N3O/c1-2-13-7-8-14-11(15)9-3-5-10(12)6-4-9/h3-6,13H,2,7-8,12H2,1H3,(H,14,15)",CCNCCNC(=O)C1=CC=C(C=C1)N,WFWKZHZTDPTPOV-UHFFFAOYSA-N,4,0,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,NA,NA,1,2
157143,Mulberrofuran C,580.6,C34H28O9,"InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1",CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O,WTGKDESIYCVAOP-UNTHUGQZSA-N,6,6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
157394,Sceptrin,620.3,C22H24Br2N10O2,"InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12-,17-,18-/m1/s1",C1=C(NC=C1Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br,YPZNLFZLPZWWAD-GWIYSAMLSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
157395,Stachyurin,936.6,C41H28O26,"InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2",C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O,MMQXBTULXAEKQE-UHFFFAOYSA-N,3,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
157464,Naphthalenediimide,408.4,C22H24N4O4,"InChI=1S/C22H24N4O4/c1-23(2)9-11-25-19(27)13-5-7-15-18-16(8-6-14(17(13)18)20(25)28)22(30)26(21(15)29)12-10-24(3)4/h5-8H,9-12H2,1-4H3",CN(C)CCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCN(C)C)C1=O,HPJFXFRNEJHDFR-UHFFFAOYSA-N,8,1.2,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
157672,(+)-Nicotine,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1",CN1CCC[C@@H]1C2=CN=CC=C2,SNICXCGAKADSCV-SNVBAGLBSA-N,8,1.2,1,NA,NA,2,NA,1,NA,NA,79,NA,NA,158,NA,79,NA,NA,3,4
157773,Fuziline,453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13+,14-,15?,16+,17-,18+,19-,20?,21+,22+,23?,24-/m1/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4CC([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-JIHBGUTISA-N,4,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
157837,Propionyl-L-Carnitine,218.27,C10H20NO4,"InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1",CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,UFAHZIUFPNSHSL-MRVPVSSYSA-O,11,0.2,2,1,NA,NA,NA,2,NA,NA,133,67,NA,NA,NA,133,NA,NA,3,5
157839,Lidorestat,376.4,C18H11F3N2O2S,"InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)",C1=CC=C2C(=C1)C(=CN2CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F,KYHVTMFADJNSGS-UHFFFAOYSA-N,10,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
157857,"1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide",281.16,C2HF6NO4S2,"InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H",C(F)(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F,ZXMGHDIOOHOAAE-UHFFFAOYSA-N,6,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
157920,Lubiprostone,390.5,C20H32F2O5,"InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1",CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F,WGFOBBZOWHGYQH-MXHNKVEKSA-N,14,4,1,2,NA,9,NA,NA,NA,NA,63,127,NA,571,NA,NA,NA,NA,3,12
157922,Methyl aminolevulinate,145.16,C6H11NO3,"InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3",COC(=O)CCC(=O)CN,YUUAYBAIHCDHHD-UHFFFAOYSA-N,11,-1,2,NA,NA,NA,NA,NA,NA,NA,119,NA,NA,NA,NA,NA,NA,NA,1,2
157991,S-Nitroso-N-acetylpenicillamine,220.25,C7H12N2O4S,"InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1",CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O,ZIIQCSMRQKCOCT-RXMQYKEDSA-N,9,-0.3,6,NA,NA,4,NA,7,2,NA,352,NA,NA,235,NA,411,117,NA,4,19
157995,"(S)-4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one",180.24,C11H16O2,"InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m0/s1",C[C@]12CCCC(C1=CC(=O)O2)(C)C,IMKHDCBNRDRUEB-NSHDSACASA-N,5,2.2,2,NA,NA,NA,NA,1,NA,NA,171,NA,NA,NA,NA,85,NA,NA,2,3
158103,Gomisin N,400.5,C23H28O6,"InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1",C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3,RTZKSTLPRTWFEV-OLZOCXBDSA-N,9,5.1,2,NA,NA,NA,NA,2,NA,NA,144,NA,NA,NA,NA,144,NA,NA,2,4
158164,"Pyridinium, 1-methyl-3-phenyl-",170.23,C12H12N,"InChI=1S/C12H12N/c1-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-10H,1H3/q+1",C[N+]1=CC=CC(=C1)C2=CC=CC=C2,CMJZRLIOGSSFJB-UHFFFAOYSA-N,5,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
158397,(S)-Ampa,186.17,C7H10N2O4,"InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1",CC1=C(C(=O)NO1)C[C@@H](C(=O)O)N,UUDAMDVQRQNNHZ-YFKPBYRVSA-N,10,-3.2,324,64,55,152,5,486,46,3,14531,2870,2467,6817,224,21797,2063,135,8,1135
158471,alpha-Glycyrrhizin,822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,34+,35+,38-,39+,40+,41-,42-/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-IOHDZAKGSA-N,6,3.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
158566,Noroliveroline,281.3,C17H15NO3,"InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16-/m0/s1",C1CN[C@@H]2[C@H](C3=CC=CC=C3C4=C2C1=CC5=C4OCO5)O,CKIYSMRPIBQTHQ-HOTGVXAUSA-N,5,1.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
158617,"3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester, (4S)-",371.4,C19H21N3O5,"InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3/t16-/m0/s1",CC1=C([C@@H](C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,HMJIYCCIJYRONP-INIZCTEOSA-N,9,4.3,4,NA,1,1,NA,NA,NA,NA,278,NA,70,70,NA,NA,NA,NA,3,6
158637,alpha-Arbutin,272.25,C12H16O7,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1",C1=CC(=CC=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,BJRNKVDFDLYUGJ-ZIQFBCGOSA-N,6,-0.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
158694,"(2R,3R,4S,5S,6R)-2-[[(3R,9R,12S,14R,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29-,30-,31+,32?,33+,34-,37-,38+,39-,40?,41-/m1/s1",C[C@]12CCC34C[C@@]35CCC(C(C5[C@@H](CC4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-CSXKERSZSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
158720,"Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-3,7-dihydroxy-, (3S)-",218.21,C11H10N2O3,"InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2/t9-/m0/s1",C1CN2C(=NC3=C(C2=O)C=C(C=C3)O)[C@H]1O,MKNHUAILAQZBTQ-VIFPVBQESA-N,4,0,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
158739,2-Methoxystypandrone,260.24,C14H12O5,"InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3",CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)O,SSHJHOVVYKCJJI-UHFFFAOYSA-N,8,1.9,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
158781,Olmesartan,446.5,C24H26N6O3,"InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)",CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O,VTRAEEWXHOVJFV-UHFFFAOYSA-N,15,3.2,5,4,NA,NA,NA,1,NA,NA,276,221,NA,NA,NA,55,NA,NA,3,10
158782,Edotreotide,1421.6,C65H92N14O18S2,"InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,4",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O,RZHKDBRREKOZEW-AAXZNHDCSA-N,11,-7.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,119,NA,NA,1,2
158784,Aplindore,310.3,C18H18N2O3,"InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1",C1[C@@H](OC2=C(O1)C=CC3=C2CC(=O)N3)CNCC4=CC=CC=C4,DYJIKHYBKVODAC-ZDUSSCGKSA-N,6,1.6,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,273,NA,91,NA,NA,2,4
158789,Salcaprozic acid,279.33,C15H21NO4,"InChI=1S/C15H21NO4/c17-13-9-6-5-8-12(13)15(20)16-11-7-3-1-2-4-10-14(18)19/h5-6,8-9,17H,1-4,7,10-11H2,(H,16,20)(H,18,19)",C1=CC=C(C(=C1)C(=O)NCCCCCCCC(=O)O)O,NJEKDCUDSORUJA-UHFFFAOYSA-N,8,3,6,40,NA,NA,NA,3,NA,NA,398,2651,NA,NA,NA,199,NA,NA,3,49
158795,Tecadenoson,337.33,C14H19N5O5,"InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1",C1COC[C@@H]1NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,OESBDSFYJMDRJY-BAYCTPFLSA-N,11,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
158797,Tecalcet,303.8,C18H22ClNO,"InChI=1S/C18H22ClNO/c1-14(16-8-5-10-17(13-16)21-2)20-12-6-9-15-7-3-4-11-18(15)19/h3-5,7-8,10-11,13-14,20H,6,9,12H2,1-2H3/t14-/m1/s1",C[C@H](C1=CC(=CC=C1)OC)NCCCC2=CC=CC=C2Cl,ZVQUCWXZCKWZBP-CQSZACIVSA-N,10,4.6,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
158845,Curculigoside,466.4,C22H26O11,"InChI=1S/C22H26O11/c1-29-14-4-3-5-15(30-2)17(14)21(28)31-10-11-8-12(24)6-7-13(11)32-22-20(27)19(26)18(25)16(9-23)33-22/h3-8,16,18-20,22-27H,9-10H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1",COC1=C(C(=CC=C1)OC)C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,SJJRKHVKAXVFJQ-QKYBYQKWSA-N,5,0.7,2,NA,NA,NA,NA,2,NA,NA,155,NA,NA,NA,NA,155,NA,NA,2,4
158980,L-Methionine sulfoxide,165.21,C5H11NO3S,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1",CS(=O)CC[C@@H](C(=O)O)N,QEFRNWWLZKMPFJ-YGVKFDHGSA-N,8,-4.1,45,3,1,20,NA,44,NA,NA,2719,181,60,1208,NA,2658,NA,NA,5,113
159055,D-Camphor,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",C[C@@]12CC[C@@H](C1(C)C)CC2=O,DSSYKIVIOFKYAU-XCBNKYQSSA-N,15,2.2,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,NA,1,2
159271,Tilmacoxib,338.4,C16H19FN2O3S,"InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)",CC1=NC(=C(O1)C2=CC(=C(C=C2)S(=O)(=O)N)F)C3CCCCC3,MIMJSJSRRDZIPW-UHFFFAOYSA-N,9,3.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
159278,Salidroside,300.3,C14H20O7,"InChI=1S/C14H20O7/c15-7-10-11(17)12(18)13(19)14(21-10)20-6-5-8-1-3-9(16)4-2-8/h1-4,10-19H,5-7H2/t10-,11-,12+,13-,14-/m1/s1",C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O,ILRCGYURZSFMEG-RKQHYHRCSA-N,10,-0.6,27,3,3,19,NA,34,NA,NA,1623,180,180,1142,NA,2044,NA,NA,5,86
159287,Malvidin,331.3,C17H15O7,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1",COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O,KZMACGJDUUWFCH-UHFFFAOYSA-O,10,NULL,4,1,NA,NA,NA,3,NA,NA,272,68,NA,NA,NA,204,NA,NA,3,8
159324,Tipifarnib,489.4,C27H22Cl2N4O,"InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1",CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N,PLHJCIYEEKOWNM-HHHXNRCGSA-N,12,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
159325,Torcetrapib,600.5,C26H25F9N2O4,"InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1",CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC,CMSGWTNRGKRWGS-NQIIRXRSSA-N,12,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
159333,Zeocin,1427.5,C55H86N20O21S2,"InChI=1S/C55H86N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16,18,20-24,27-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,17,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66",CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O,CWCMIVBLVUHDHK-UHFFFAOYSA-N,2,-10.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
159470,"Methanimidamide, N'-(1,6-dihydro-6-oxo-2-pyridinyl)-N,N-dipropyl-",221.3,C12H19N3O,"InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)",CCCN(CCC)C=NC1=CC=CC(=O)N1,MEYPAYJYAZKERR-UHFFFAOYSA-N,5,1.9,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
159489,"2-Amino-5-phosphonomethyl(1,1'-biphenyl)-3-propanoic acid",335.29,C16H18NO5P,"InChI=1S/C16H18NO5P/c17-15(16(18)19)9-11-6-12(10-23(20,21)22)8-14(7-11)13-4-2-1-3-5-13/h1-8,15H,9-10,17H2,(H,18,19)(H2,20,21,22)/t15-/m0/s1",C1=CC=C(C=C1)C2=CC(=CC(=C2)CP(=O)(O)O)C[C@@H](C(=O)O)N,DSWZLNIYFFMRJD-HNNXBMFYSA-N,7,-1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
159516,Pristimerin,464.6,C30H40O4,"InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1",CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)OC)C)C)C)C)O,JFACETXYABVHFD-WXPPGMDDSA-N,9,6.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
159556,Cerebrocrast,511.6,C26H35F2NO7,"InChI=1S/C26H35F2NO7/c1-5-11-32-13-15-34-24(30)21-17(3)29-18(4)22(25(31)35-16-14-33-12-6-2)23(21)19-9-7-8-10-20(19)36-26(27)28/h7-10,23,26,29H,5-6,11-16H2,1-4H3",CCCOCCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2OC(F)F)C(=O)OCCOCCC)C)C,ASCWBYZMMHUZMQ-UHFFFAOYSA-N,6,4.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
159588,Tripchlorolide,396.9,C20H25ClO6,"InChI=1S/C20H25ClO6/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1",CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)Cl)O,OIMACDABKWJVSQ-LZVGCMTRSA-N,5,0.5,8,2,NA,5,NA,7,NA,NA,621,155,NA,388,NA,544,NA,NA,4,22
159594,Atrasentan,510.6,C29H38N2O6,"InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1",CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4,MOTJMGVDPWRKOC-QPVYNBJUSA-N,12,2.4,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
159599,Amotosalen,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-9-6-15(19)22-16-10(2)17-13(7-12(9)16)14(11(3)21-17)8-20-5-4-18/h6-7H,4-5,8,18H2,1-3H3",CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)COCCN)C,FERWCFYKULABCE-UHFFFAOYSA-N,5,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
159603,Resiquimod,314.4,C17H22N4O2,"InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)",CCOCC1=NC2=C(N1CC(C)(C)O)C3=CC=CC=C3N=C2N,BXNMTOQRYBFHNZ-UHFFFAOYSA-N,12,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,128,NA,NA,1,2
159646,Ungeremine,266.27,C16H12NO3,"InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1",C1C[N+]2=CC3=CC4=C(C=C3C5=CC(=CC1=C52)O)OCO4,DFQOXFIPAAMFAU-UHFFFAOYSA-O,8,3,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
159654,Neferine,624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC,MIBATSHDJRIUJK-ROJLCIKYSA-N,7,6.7,4,1,1,NA,NA,4,NA,NA,275,69,69,NA,NA,275,NA,NA,4,10
159660,Laminine,189.28,C9H21N2O2,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1",C[N+](C)(C)CCCCC(C(=O)O)N,MXNRLFUSFKVQSK-UHFFFAOYSA-O,5,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
159764,CID 159764,871.2,C55H74N4O5,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3",CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C,FDHFJXKRMIVNCQ-UHFFFAOYSA-N,4,11.7,6,1,NA,NA,NA,8,NA,NA,274,46,NA,NA,NA,365,NA,NA,3,15
159809,Tetrahydroharmine,216.28,C13H16N2O,"InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3",CC1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC,ZXLDQJLIBNPEFJ-UHFFFAOYSA-N,6,1.9,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,247,NA,165,82,NA,3,6
159813,Leontoside A,604.8,C35H56O8,"InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22+,23?,24-,25+,26+,27-,28+,31+,32?,33-,34-,35+/m1/s1",C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O,QUBNLZCADIYAFW-LWXWVVBESA-N,4,4.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
159841,"2-Methyl-4a,9-dihydropyrido[3,4-b]indole",184.24,C12H12N2,"InChI=1S/C12H12N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-8,10,13H,1H3",CN1C=CC2C3=CC=CC=C3NC2=C1,DIYOOFCVGXXOJG-UHFFFAOYSA-N,0,2.1,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,191,NA,NA,191,NA,2,4
159864,Acetyltaurine,167.19,C4H9NO4S,"InChI=1S/C4H9NO4S/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H,7,8,9)",CC(=O)NCCS(=O)(=O)O,CXJAAWRLVGAKDV-UHFFFAOYSA-N,5,-1.6,1,NA,NA,NA,NA,2,NA,NA,96,NA,NA,NA,NA,162,NA,NA,2,3
159887,Isocunabic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19-,20+/m0/s1",C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CCC(C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-LFVVLLIQSA-N,6,5.4,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
159891,Talatisamine,421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3",CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC,BDCURAWBZJMFIK-UHFFFAOYSA-N,4,0.9,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
159961,Eritadenine,253.22,C9H11N5O4,"InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N,LIEMBEWXEZJEEZ-INEUFUBQSA-N,9,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
159970,"(2s,4As,6as,8ar,10s,12as,14as,14br)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O,BHVJSLPLFOAMEV-UHIFYLTQSA-N,4,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
159982,Justicidin A,394.4,C22H18O7,"InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3",COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC,ANFSXHKDCKWWDB-UHFFFAOYSA-N,7,4,2,NA,NA,NA,NA,1,NA,NA,162,NA,NA,NA,NA,81,NA,NA,2,3
159999,Crebanine,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3",CN1CCC2=CC3=C(C4=C2C1CC5=C4C=CC(=C5OC)OC)OCO3,UVDQDNQWGQFIAO-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
160007,2-S-Cysteinyldopa,316.33,C12H16N2O6S,"InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1",C1=CC(=C(C(=C1C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N)O)O,IAGPESOLVJAEAG-BQBZGAKWSA-N,4,-5.2,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
160024,Fidarestat,279.22,C12H10FN3O4,"InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1",C1[C@H](OC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F)C(=O)N,WAAPEIZFCHNLKK-UFBFGSQYSA-N,10,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
160142,Miltirone,282.4,C19H22O2,"InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3",CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O,FEFAIBOZOKSLJR-UHFFFAOYSA-N,10,4.9,3,NA,NA,NA,NA,NA,NA,NA,238,NA,NA,NA,NA,NA,NA,NA,1,3
160154,Apovincaminic acid,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-2-20-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(17(14)18(20)21)16(12-20)19(23)24/h3-4,6-7,12,18H,2,5,8-11H2,1H3,(H,23,24)/t18-,20+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)O,ZFCQLDAGNBFMJQ-QUCCMNQESA-N,6,1.1,NA,1,NA,NA,NA,1,NA,NA,NA,79,NA,NA,NA,79,NA,NA,2,2
160205,"13-Oxo-9,11-octadecadienoic acid",294.4,C18H30O3,"InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)",CCCCCC(=O)C=CC=CCCCCCCCC(=O)O,JHXAZBBVQSRKJR-UHFFFAOYSA-N,4,5.2,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
160254,Cryptotanshinone,296.4,C19H20O3,"InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1",C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C,GVKKJJOMQCNPGB-JTQLQIEISA-N,10,3.8,15,5,NA,2,NA,8,NA,NA,932,311,NA,124,NA,497,NA,NA,4,30
160303,Aquilide A,398.4,C20H30O8,"InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3",CC1CC2(C=C(C3(CC3)C(C2C1=O)(C)O)C)OC4C(C(C(C(O4)CO)O)O)O,GPHSJPVUEZFIDE-UHFFFAOYSA-N,7,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
160339,"1,2-Dipalmitoyl-sn-glycero-3-phosphocholine",735,C40H81NO8P,"InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,KILNVBDSWZSGLL-KXQOOQHDSA-O,8,13.5,42,NA,1,7,NA,18,NA,NA,2208,NA,53,368,NA,946,NA,NA,4,68
160355,Seliciclib,354.4,C19H26N6O,"InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1",CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3,BTIHMVBBUGXLCJ-OAHLLOKOSA-N,11,3.2,51,5,2,13,NA,59,2,NA,2909,285,114,741,NA,3365,114,NA,6,132
160435,Methanediimine,42.04,CH2N2,InChI=1S/CH2N2/c2-1-3/h2-3H,C(=N)=N,VPKDCDLSJZCGKE-UHFFFAOYSA-N,6,1.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
160438,Oxirene,42.04,C2H2O,InChI=1S/C2H2O/c1-2-3-1/h1-2H,C1=CO1,BJEYNNFDAPPGST-UHFFFAOYSA-N,5,0.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
160450,3-Amino-L-tyrosine,196.2,C9H12N2O3,"InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)/t7-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)N)O,POGSZHUEECCEAP-ZETCQYMHSA-N,6,-3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
160464,delta-Guanidinovaleric acid,159.19,C6H13N3O2,"InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)",C(CCN=C(N)N)CC(=O)O,UKUBCVAQGIZRHL-UHFFFAOYSA-N,6,-1.1,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
160471,2-Methyl-3-hydroxybutyric acid,118.13,C5H10O3,"InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)",CC(C(C)O)C(=O)O,VEXDRERIMPLZLU-UHFFFAOYSA-N,8,0,NA,1,NA,NA,NA,3,NA,NA,NA,78,NA,NA,NA,234,NA,NA,2,4
160472,Lycorenine,317.4,C18H23NO4,"InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/t13-,16-,17-,18+/m1/s1",CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC,VHYYSQODIQWPDO-PILAGYSTSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
160473,Homolycorine,315.4,C18H21NO4,"InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1",CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)OC,WXZAKVLYZHWSNF-KBRIMQKVSA-N,6,2,3,NA,NA,NA,NA,NA,NA,NA,249,NA,NA,NA,NA,NA,NA,NA,1,3
160484,"1,2-Cyclopentenophenanthrene",218.29,C17H14,"InChI=1S/C17H14/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h1-2,4,6,8-11H,3,5,7H2",C1CC2=C(C1)C3=C(C=C2)C4=CC=CC=C4C=C3,TYRGTHQUZVMKOF-UHFFFAOYSA-N,6,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
160487,Coclaurine,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1",COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O,LVVKXRQZSRUVPY-HNNXBMFYSA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
160497,Cycloartane,412.7,C30H52,"InChI=1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCCC5(C)C)C)C,BSLYZLYLUUIFGZ-JRUDBKCSSA-N,4,11.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
160503,Xylopine,295.3,C18H17NO3,"InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m1/s1",COC1=CC2=C(C=C1)C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5,RFWCCZDSXIZJMF-CQSZACIVSA-N,5,2.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
160510,Harmalan,184.24,C12H12N2,"InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3",CC1=NCCC2=C1NC3=CC=CC=C23,CWOYLIJQLSNRRN-UHFFFAOYSA-N,10,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
160512,Ar-Turmerone,216.32,C15H20O,"InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1",CC1=CC=C(C=C1)[C@@H](C)CC(=O)C=C(C)C,NAAJVHHFAXWBOK-ZDUSSCGKSA-N,8,4,NA,1,NA,1,NA,3,NA,NA,NA,76,NA,76,NA,227,NA,NA,3,5
160521,Isolariciresinol,360.4,C20H24O6,"InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1",COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O,OGFXBIXJCWAUCH-KPHUOKFYSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
160525,"Aspidofractinine-3-carboxylic acid, methyl ester, (2alpha,3beta,5alpha)-",338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18?,19+,20+,21+/m0/s1",COC(=O)[C@@H]1C[C@]23CCCN4C2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4,IYLRRIUNGGQRTN-GKCDKPGPSA-N,3,2.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
160547,6-Aminophenanthridine,194.23,C13H10N2,"InChI=1S/C13H10N2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h1-8H,(H2,14,15)",C1=CC=C2C(=C1)C3=CC=CC=C3N=C2N,FVCXJXKLDUJOFA-UHFFFAOYSA-N,7,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
160562,Isohomovanillic acid,182.17,C9H10O4,"InChI=1S/C9H10O4/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)",COC1=C(C=C(C=C1)CC(=O)O)O,BWXLCOBSWMQCGP-UHFFFAOYSA-N,9,0.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
160565,"3,5-Diiodothyropropionic acid",510.06,C15H12I2O4,"InChI=1S/C15H12I2O4/c16-12-7-9(1-6-14(19)20)8-13(17)15(12)21-11-4-2-10(18)3-5-11/h2-5,7-8,18H,1,6H2,(H,19,20)",C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CCC(=O)O)I,WONYMNWUJVKVII-UHFFFAOYSA-N,11,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
160570,Cannabidiolic acid,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1",CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O,WVOLTBSCXRRQFR-DLBZAZTESA-N,9,6.6,NA,NA,1,2,NA,4,NA,NA,NA,NA,73,145,NA,291,NA,NA,3,7
160597,Anonaine,265.31,C17H15NO2,"InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1",C1CN[C@@H]2CC3=CC=CC=C3C4=C2C1=CC5=C4OCO5,VZTUKBKUWSHDFM-CYBMUJFWSA-N,7,2.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
160609,Cholesteryl ester hydroperoxide,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29-28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OO)C)C,JMMMHJWHJMBHOK-DPAQBDIFSA-N,5,8.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
160614,"5,6-Didehydrosparteine",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h5,12-13,15H,1-4,6-11H2/t12-,13-,15-/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4,YIHBNZCJQJSZJP-YDHLFZDLSA-N,4,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
160619,"C.I. Direct Red 45, disodium salt",555.6,C24H17N3O7S3,"InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)",CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=C(C5=CC=CC=C5C(=C4)S(=O)(=O)O)O)S(=O)(=O)O,NAXWWTPJXAIEJE-UHFFFAOYSA-N,4,4.6,7,NA,NA,NA,NA,1,NA,NA,593,NA,NA,NA,NA,86,NA,NA,2,8
160636,Allocholic acid,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,BHQCQFFYRZLCQQ-PGHAKIONSA-N,7,3.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
160637,Vanillactic acid,212.2,C10H12O5,"InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)",COC1=C(C=CC(=C1)CC(C(=O)O)O)O,SVYIZYRTOYHQRE-UHFFFAOYSA-N,8,0.1,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,1,2
160644,Liensinine,610.7,C37H42N2O6,"InChI=1S/C37H42N2O6/c1-38-14-13-26-20-35(43-4)37(22-29(26)30(38)16-23-6-9-27(40)10-7-23)45-33-18-24(8-11-32(33)41)17-31-28-21-36(44-5)34(42-3)19-25(28)12-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC,XCUCMLUTCAKSOZ-FIRIVFDPSA-N,6,6.4,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
160647,3-Deoxy-D-arabino-heptulosonate-7-phosphate,288.15,C7H13O10P,"InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/t3-,5-,6+/m1/s1",C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O,PJWIPEXIFFQAQZ-PUFIMZNGSA-N,6,-4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
160717,Questin,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O,UUNPIWCQMVNINR-UHFFFAOYSA-N,6,3,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
160766,(Carboxymethyl)(dimethyl)sulfonium,121.18,C4H9O2S,"InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3/p+1",C[S+](C)CC(=O)O,PSBDWGZCVUAZQS-UHFFFAOYSA-O,4,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
160843,Chrysamine G,482.4,C26H18N4O6,"InChI=1S/C26H18N4O6/c31-23-11-9-19(13-21(23)25(33)34)29-27-17-5-1-15(2-6-17)16-3-7-18(8-4-16)28-30-20-10-12-24(32)22(14-20)26(35)36/h1-14,31-32H,(H,33,34)(H,35,36)",C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N=NC4=CC(=C(C=C4)O)C(=O)O,XFFSCOOTVXBLCK-UHFFFAOYSA-N,8,6.5,13,NA,2,NA,NA,6,NA,NA,1055,NA,166,NA,NA,487,NA,NA,3,21
160853,N(2)-Methylharmine,226.27,C14H14N2O,"InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3",CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1C,SNPOLGTUMADPOR-UHFFFAOYSA-N,7,2.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
160875,Asimilobine,267.32,C17H17NO2,"InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1",COC1=C(C=C2CCN[C@H]3C2=C1C4=CC=CC=C4C3)O,NBDNEUOVIJYCGZ-CYBMUJFWSA-N,5,2.6,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
160876,Epiberberine,336.4,C20H18NO4,"InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1",COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC,FPJQGFLUORYYPE-UHFFFAOYSA-N,8,3.6,4,2,NA,NA,NA,NA,NA,NA,297,149,NA,NA,NA,NA,NA,NA,2,6
160883,Butylscopolamine,360.5,C21H30NO4,"InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15?,16-,17-,18+,19-,20+,22?/m1/s1",CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C,YBCNXCRZPWQOBR-MWGADRMYSA-N,14,2.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,62,NA,2,2
160913,Glycinamide ribonucleotide,286.18,C7H15N2O8P,"InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O,OBQMLSFOUZUIOB-SHUUEZRQSA-N,8,-6.8,2,NA,NA,NA,NA,NA,NA,NA,132,NA,NA,NA,NA,NA,NA,NA,1,2
161078,Triperiden free base,311.5,C21H29NO,"InChI=1S/C21H29NO/c23-21(16-7-3-1-4-8-16,9-12-22-10-5-2-6-11-22)20-15-13-17-18(14-15)19(17)20/h1,3-4,7-8,15,17-20,23H,2,5-6,9-14H2",C1CCN(CC1)CCC(C2C3CC4C2C4C3)(C5=CC=CC=C5)O,VZBIEBUSGOHPRM-UHFFFAOYSA-N,4,3.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
161091,2-Phenylquinolin-4-ol,221.25,C15H11NO,"InChI=1S/C15H11NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-10H,(H,16,17)",C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3N2,JGABMVVOXLQCKZ-UHFFFAOYSA-N,9,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
161112,Decyl-dimethyl-(3-sulfopropyl)azanium,308.5,C15H34NO3S,"InChI=1S/C15H33NO3S/c1-4-5-6-7-8-9-10-11-13-16(2,3)14-12-15-20(17,18)19/h4-15H2,1-3H3/p+1",CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O,WKALLSVICJPZTM-UHFFFAOYSA-O,3,4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
161120,Ginkgolide C,440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3",CC1C(=O)OC2C1(C34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O,AMOGMTLMADGEOQ-UHFFFAOYSA-N,8,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
161126,"3,4-Dihydroxymethamphetamine",181.23,C10H15NO2,"InChI=1S/C10H15NO2/c1-7(11-2)5-8-3-4-9(12)10(13)6-8/h3-4,6-7,11-13H,5H2,1-2H3",CC(CC1=CC(=C(C=C1)O)O)NC,NTCPGTZTPGFNOM-UHFFFAOYSA-N,6,0,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,1,2
161161,"3,4,5-Trihydroxyphenylalanine",213.19,C9H11NO5,"InChI=1S/C9H11NO5/c10-5(9(14)15)1-4-2-6(11)8(13)7(12)3-4/h2-3,5,11-13H,1,10H2,(H,14,15)/t5-/m0/s1",C1=C(C=C(C(=C1O)O)O)C[C@@H](C(=O)O)N,KQZQZOQFUQXPLW-YFKPBYRVSA-N,4,-3.1,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
161166,L-Kynurenine,208.21,C10H12N2O3,"InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1",C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N,YGPSJZOEDVAXAB-QMMMGPOBSA-N,11,-2.2,15,8,12,6,NA,33,1,NA,938,500,750,375,NA,2063,63,NA,6,75
161176,12-Hydroxyrotenone,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20+,23+/m1/s1",CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@]4(C3=O)O)OC)OC,JFVKWCYZKMUTLH-CGYQNGNCSA-N,3,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
161178,Androst-16-ene,258.399,C19H30,"InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4[C@@]3(CCCC4)C,NXQOQNROJJFYCJ-FZFXZXLVSA-N,4,7.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
161215,Brucine N-oxide hydrate,410.5,C23H26N2O5,"InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21?,22?,23+,25?/m0/s1",COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6C7C4N2C(=O)CC7OCC=C6C5)[O-])OC,HHHQMKWPZAYIAE-ZLGAFOTDSA-N,4,0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
161234,D-Ribosylnicotinic acid,256.23,C11H14NO6,"InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O,PUEDDPCUCPRQNY-ZYUZMQFOSA-O,8,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,1,2
161271,Salvigenin,328.3,C18H16O6,"InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O,QCDYOIZVELGOLZ-UHFFFAOYSA-N,9,2.4,3,1,NA,1,NA,3,NA,NA,232,77,NA,77,NA,232,NA,NA,4,8
161294,Peimisine,427.6,C27H41NO3,"InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22+,24+,25-,26+,27-/m0/s1",C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)[C@H]6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1,KYELXPJVGNZIGC-GKFGJCLESA-N,4,2.7,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,83,NA,NA,NA,83,2,2
161298,(+)-Maackiain,284.26,C16H12O5,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1",C1[C@H]2[C@@H](C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,HUKSJTUUSUGIDC-BDJLRTHQSA-N,9,2.5,1,NA,NA,2,NA,1,NA,NA,78,NA,NA,155,NA,78,NA,NA,3,4
161310,5-Hydroxyemodin,286.24,C15H10O6,"InChI=1S/C15H10O6/c1-5-2-6-10(7(16)3-5)15(21)11-8(17)4-9(18)14(20)12(11)13(6)19/h2-4,16-18,20H,1H3",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,ITCNKLLBKUYLLV-UHFFFAOYSA-N,6,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
161312,Dihydrostreptose,164.16,C6H12O5,"InChI=1S/C6H12O5/c1-4(9)6(11,3-8)5(10)2-7/h2,4-5,8-11H,3H2,1H3",CC(C(CO)(C(C=O)O)O)O,SQLXNBIMKPWGCT-UHFFFAOYSA-N,4,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
161336,Strictosidine,530.6,C27H34N2O9,"InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1",COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,XBAMJZTXGWPTRM-NTXHKPOFSA-N,7,0.6,1,1,NA,NA,NA,1,NA,NA,78,78,NA,NA,NA,78,NA,NA,3,3
161337,"Adenosine, N-(3-methyl-2-butenyl)-2-(methylthio)-",381.5,C16H23N5O4S,"InChI=1S/C16H23N5O4S/c1-8(2)4-5-17-13-10-14(20-16(19-13)26-3)21(7-18-10)15-12(24)11(23)9(6-22)25-15/h4,7,9,11-12,15,22-24H,5-6H2,1-3H3,(H,17,19,20)/t9-,11-,12-,15-/m1/s1",CC(=CCNC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C,VZQXUWKZDSEQRR-SDBHATRESA-N,4,2,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
161352,Ceanothic acid,486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O,WLCHQSHZHFLMJH-VILVJDKQSA-N,5,7.6,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
161368,1D-Myo-inositol 6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3-,4-,5+,6?/m1/s1",[C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O,INAPMGSXUVUWAF-WWHKVMGRSA-N,5,-4.8,19,1,7,4,NA,12,NA,NA,1004,53,370,211,NA,634,NA,NA,5,43
161388,"(4Ar,5R,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20?,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1",C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C,KGGGRGBDMBZXKF-KZMOAHQXSA-N,3,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
161464,Leonurine,311.33,C14H21N3O5,"InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)",COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N,WNGSUWLDMZFYNZ-UHFFFAOYSA-N,7,0.5,5,1,NA,3,NA,1,NA,NA,356,71,NA,214,NA,71,NA,NA,4,10
161491,Methylarsonous acid,123.971,CH5AsO2,"InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3",C[As](O)O,OXBIRPQQKCQWGV-UHFFFAOYSA-N,9,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
161500,5-Aminoimidazole ribonucleotide,295.19,C8H14N3O7P,"InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/t4-,6-,7-,8-/m1/s1",C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N,PDACUKOKVHBVHJ-XVFCMESISA-N,8,-3.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
161516,N-Acetyl-S-(carboxymethyl)-L-cysteine,221.23,C7H11NO5S,"InChI=1S/C7H11NO5S/c1-4(9)8-5(7(12)13)2-14-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1",CC(=O)N[C@@H](CSCC(=O)O)C(=O)O,VHBNOXBGFQQNSF-YFKPBYRVSA-N,4,-0.6,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,NA,NA,NA,2,2
161551,3-(2-Iodoacetamido)-PROXYL,325.17,C10H18IN2O2,"InChI=1S/C10H18IN2O2/c1-9(2)5-7(12-8(14)6-11)10(3,4)13(9)15/h7H,5-6H2,1-4H3,(H,12,14)",CC1(CC(C(N1[O])(C)C)NC(=O)CI)C,OQIGMSGDHDTSFA-UHFFFAOYSA-N,4,0.3,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
161557,Dihydromyricetin,320.25,C15H12O8,"InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1",C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O,KJXSIXMJHKAJOD-LSDHHAIUSA-N,11,1.1,12,1,1,11,NA,15,NA,1,763,64,64,700,NA,954,NA,64,6,41
161658,"(2S,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanal",180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@@H](C=O)O)O)O)O)O,GZCGUPFRVQAUEE-KVTDHHQDSA-N,7,-2.9,4,NA,NA,NA,NA,NA,NA,NA,308,NA,NA,NA,NA,NA,NA,NA,1,4
161665,Corydalmine,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1",COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)OC,DIHXHTWYVOYYDC-INIZCTEOSA-N,7,2.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
161671,Withanolide D,470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C,SASUFNRGCZMRFD-JCUIILOWSA-N,7,3.1,3,1,1,2,NA,2,NA,NA,236,79,79,157,NA,157,NA,NA,5,9
161712,Homocysteinesulfinic acid,167.19,C4H9NO4S,"InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)",C(CS(=O)O)C(C(=O)O)N,PDNJLMZEGXHSCU-UHFFFAOYSA-N,7,-3.8,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
161721,"Methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate",346.5,C21H30O4,"InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1",C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)(C)C(=O)OC,WTKBZJAWPZXKJU-NLEAXPPASA-N,5,4.5,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,169,NA,NA,2,3
161779,CID 161779,358.4,C21H26O5,"InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m1/s1",COC1=C2C=C(CCCC[C@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O,SBGBAZQAEOWGFT-OAHLLOKOSA-N,5,4.1,3,NA,NA,NA,NA,4,NA,NA,244,NA,NA,NA,NA,325,NA,NA,2,7
161798,"(3S,5R,6S,8R,9R,10R,12R,13R,14S,17S)-17-[(2S)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol",476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28-,29+,30-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-PHFGEWBZSA-N,4,5.9,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,NA,NA,NA,2,2
161815,"(4S,5R)-4-Hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one",132.11,C5H8O4,"InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1",C1[C@@H]([C@H](OC1=O)CO)O,YIXDEYPPAGPYDP-IUYQGCFVSA-N,6,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
161823,Madecassoside,975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3",CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-UHFFFAOYSA-N,6,-1.2,5,1,NA,2,NA,7,1,NA,360,72,NA,144,NA,504,72,NA,5,16
161830,"4,5-Dibromo-1H-pyrrole-2-carboxylic acid",268.89,C5H3Br2NO2,"InChI=1S/C5H3Br2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)",C1=C(NC(=C1Br)Br)C(=O)O,ZUROCNHARMFRKA-UHFFFAOYSA-N,5,2.3,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
161930,Icilin,311.29,C16H13N3O4,"InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)",C1C=C(NC(=O)N1C2=CC=CC=C2O)C3=CC(=CC=C3)[N+](=O)[O-],RCEFMOGVOYEGJN-UHFFFAOYSA-N,12,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
161937,Capsidiol,236.35,C15H24O2,"InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1",C[C@@H]1[C@@H](C[C@H](C2=CC[C@H](C[C@]12C)C(=C)C)O)O,BXXSHQYDJWZXPB-OKNSCYNVSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
162041,"Phorbol 13,20-diacetate",448.5,C24H32O8,"InChI=1S/C24H32O8/c1-11-7-17-22(29,19(11)27)9-15(10-31-13(3)25)8-16-18-21(5,6)24(18,32-14(4)26)20(28)12(2)23(16,17)30/h7-8,12,16-18,20,28-30H,9-10H2,1-6H3/t12-,16+,17-,18-,20-,22-,23-,24-/m1/s1",C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)O,VCQRVYCLJARKLE-XQOWHXTBSA-N,7,0.3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
162127,2-[[(2R)-3-Hexadecoxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium,482.7,C24H53NO6P,"InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/p+1/t24-/m1/s1",CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,VLBPIWYTPAXCFJ-XMMPIXPASA-O,6,6,3,1,NA,NA,NA,3,NA,NA,227,76,NA,NA,NA,227,NA,NA,3,7
162147,Aloperine,232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m0/s1",C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-GBJTYRQASA-N,10,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
162180,Desmethylcitalopram,310.4,C19H19FN2O,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3",CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,PTJADDMMFYXMMG-UHFFFAOYSA-N,8,2.8,1,1,NA,NA,NA,NA,NA,NA,75,75,NA,NA,NA,NA,NA,NA,2,2
162265,Norpseudoephedrine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m1/s1",C[C@H]([C@@H](C1=CC=CC=C1)O)N,DLNKOYKMWOXYQA-APPZFPTMSA-N,13,0.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,1,1
162271,"2,9-Dimethyl-beta-carbolinium",197.26,C13H13N2,"InChI=1S/C13H13N2/c1-14-8-7-11-10-5-3-4-6-12(10)15(2)13(11)9-14/h3-9H,1-2H3/q+1",CN1C2=CC=CC=C2C3=C1C=[N+](C=C3)C,IWZBJXJNBWUSIU-UHFFFAOYSA-N,5,2.4,NA,NA,NA,3,NA,1,2,NA,NA,NA,NA,269,NA,90,179,NA,3,6
162282,Polylysine,128.169,C6H12N2O,"InChI=1S/C6H12N2O/c7-5-3-1-2-4-6(8)9/h4H,1-3,5,7H2,(H-,8,9)",C(CCN)C[CH+]C(=O)[NH-],NSFPJVJQYCOMBV-UHFFFAOYSA-N,4,-1.3,2,NA,NA,5,NA,10,NA,NA,111,NA,NA,277,NA,553,NA,NA,3,17
162350,Isovitexin,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,MYXNWGACZJSMBT-VJXVFPJBSA-N,6,0.2,6,NA,NA,NA,NA,6,NA,NA,399,NA,NA,NA,NA,399,NA,NA,2,12
162355,"[1-(|A-d-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14-,15-,16+,17-,19+,21?,22?,23?/m1/s1",CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,QQUHMASGPODSIW-RPLHGOISSA-N,4,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
162381,Bioresmethrin,338.4,C22H26O3,"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m1/s1",CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C,VEMKTZHHVJILDY-UXHICEINSA-N,15,6.1,5,NA,NA,17,1,14,3,NA,257,NA,NA,874,51,720,154,NA,5,40
162464,Cirsilineol,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O,VKOSQMWSWLZQPA-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
162602,Dopamine quinone,151.16,C8H9NO2,"InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2",C1=CC(=O)C(=O)C=C1CCN,PQPXZWUZIOASKS-UHFFFAOYSA-N,7,-0.8,6,NA,2,50,NA,33,10,NA,435,NA,145,3621,NA,2390,724,NA,5,101
162681,"1-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(tritritiomethyl)pyrimidine-2,4-dione",248.25,C10H14N2O5,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1T3",[3H]C([3H])([3H])C1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,IQFYYKKMVGJFEH-XZWYYBDSSA-N,5,-1.2,15,NA,2,3,NA,8,NA,NA,667,NA,89,133,NA,356,NA,NA,4,28
162771,Trimethyl-beta-cyclodextrin,1429.5,C63H112O35,"InChI=1S/C63H112O35/c1-64-22-29-36-43(71-8)50(78-15)57(85-29)93-37-30(23-65-2)87-59(52(80-17)44(37)72-9)95-39-32(25-67-4)89-61(54(82-19)46(39)74-11)97-41-34(27-69-6)91-63(56(84-21)48(41)76-13)98-42-35(28-70-7)90-62(55(83-20)49(42)77-14)96-40-33(26-68-5)88-60(53(81-18)47(40)75-12)94-38-31(24-66-3)86-58(92-36)51(79-16)45(38)73-10/h29-63H,22-28H2,1-21H3/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1",COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8OC)OC)COC)COC)COC)COC)COC)COC)OC)OC,DSDAICPXUXPBCC-MWDJDSKUSA-N,4,-3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
162835,Dehydronorketamine,221.68,C12H12ClNO,"InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2",C1CC(C(=O)C=C1)(C2=CC=CC=C2Cl)N,BXBPJMHHWPXBJL-UHFFFAOYSA-N,6,2.2,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
162859,Platycodin D,1225.3,C57H92O28,"InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O,CYBWUNOAQPMRBA-NDTOZIJESA-N,8,-3.7,2,NA,NA,1,NA,3,NA,NA,137,NA,NA,68,NA,205,NA,NA,3,6
162893,beta-D-Glucopyranosyl-4-nitrophenyltriazene,342.3,C13H18N4O7,"InChI=1S/C13H18N4O7/c18-6-10-12(20)13(21)11(19)9(24-10)5-14-16-15-7-1-3-8(4-2-7)17(22)23/h1-4,9-13,18-21H,5-6H2,(H,14,15)",C1=CC(=CC=C1NN=NCC2C(C(C(C(O2)CO)O)O)O)[N+](=O)[O-],YPSDUJLVLCITNC-UHFFFAOYSA-N,3,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
163005,"N-Carbamoyl-2-(2,6-dichlorophenyl)acetamidine",246.09,C9H9Cl2N3O,"InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(12)14-9(13)15/h1-3H,4H2,(H4,12,13,14,15)",C1=CC(=C(C(=C1)Cl)CC(=NC(=O)N)N)Cl,MQCVGRZUAITPGB-UHFFFAOYSA-N,1,2,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,177,NA,NA,89,NA,2,3
163013,"2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxaldehyde",188.22,C12H12O2,"InChI=1S/C12H12O2/c1-8(2)12-6-10-5-9(7-13)3-4-11(10)14-12/h3-5,7,12H,1,6H2,2H3/t12-/m0/s1",CC(=C)[C@@H]1CC2=C(O1)C=CC(=C2)C=O,MPEXJCQZHBHGMC-LBPRGKRZSA-N,4,2.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
163091,Asenapine maleate,285.8,C17H16ClNO,"InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1",CN1C[C@H]2[C@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24,VSWBSWWIRNCQIJ-HUUCEWRRSA-N,15,3.8,1,8,NA,4,2,2,2,NA,62,498,NA,249,124,124,124,NA,6,19
163095,Dihydrocitrinone,266.25,C13H14O6,"InChI=1S/C13H14O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,14-15H,1-3H3,(H,16,17)/t4-,6-/m1/s1",C[C@@H]1[C@H](OC(=O)C2=C(C(=C(C(=C12)C)O)C(=O)O)O)C,VVVMDYGNIVXIIG-INEUFUBQSA-N,5,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
163122,Unii-BU600CO0BM,394.5,C16H22N6O4S,"InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12+/m0/s1",C1C[C@H](NC(=O)C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CSC[C@@H]3C(=O)N,OGUDACTYCTVDNZ-SDDRHHMPSA-N,7,-2.1,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,79,NA,NA,2,3
163263,Sclareol,308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1",C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-HHUCQEJWSA-N,14,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
163571,Naphthalene-1-sulfonamide,207.25,C10H9NO2S,"InChI=1S/C10H9NO2S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,11,12,13)",C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)N,ZFIFHAKCBWOSRN-UHFFFAOYSA-N,10,1.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
163606,"(2S,4S,5R,6R)-5-Acetamido-2,4-dihydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid",309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9?,11-/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@](OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-OQPLDHBCSA-N,7,-3.5,92,15,5,13,NA,96,1,NA,3838,626,209,542,NA,4005,42,NA,6,222
163659,Plicamycin,1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-BKHRDMLASA-N,15,0.6,4,NA,9,6,NA,12,NA,NA,229,NA,515,343,NA,686,NA,NA,4,31
163776,Ginkgolide J,424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3",CC1C(=O)OC2C1(C34C(=O)OC5C3(C2)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O,LMEHVEUFNRJAAV-UHFFFAOYSA-N,7,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
163790,"D-Glucose, 6-deoxy-6-((7-nitro-4-benzofurazanyl)amino)-",342.26,C12H14N4O8,"InChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2/t7-,8+,11-,12-/m1/s1",C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O,DEPMSUUWSGUYKQ-IWXIMVSXSA-N,4,-1.4,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
163797,"Pyrrolo(2,3-b)indol-8a(1H)-ol, 1-acetyl-2,3,3a,8-tetrahydro-5-methoxy-",248.28,C13H16N2O3,"InChI=1S/C13H16N2O3/c1-8(16)15-6-5-11-10-7-9(18-2)3-4-12(10)14-13(11,15)17/h3-4,7,11,14,17H,5-6H2,1-2H3",CC(=O)N1CCC2C1(NC3=C2C=C(C=C3)OC)O,AQOSPGCCTHGZFL-UHFFFAOYSA-N,5,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
163839,"2(1H)-Quinolinone, 7-(3-(4-(2,3-dimethylphenyl)-1-piperazinyl)propoxy)-",391.5,C24H29N3O2,"InChI=1S/C24H29N3O2/c1-18-5-3-6-23(19(18)2)27-14-12-26(13-15-27)11-4-16-29-21-9-7-20-8-10-24(28)25-22(20)17-21/h3,5-10,17H,4,11-16H2,1-2H3,(H,25,28)",CC1=C(C(=CC=C1)N2CCN(CC2)CCCOC3=CC4=C(C=C3)C=CC(=O)N4)C,RRLWEQBPSAFVAS-UHFFFAOYSA-N,6,4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,1,1
163899,2-(4-Isobutylphenyl)propionic acid 2-[dimethyl(octyl)aminio]ethyl ester,390.6,C25H44NO2,"InChI=1S/C25H44NO2/c1-7-8-9-10-11-12-17-26(5,6)18-19-28-25(27)22(4)24-15-13-23(14-16-24)20-21(2)3/h13-16,21-22H,7-12,17-20H2,1-6H3/q+1",CCCCCCCC[N+](C)(C)CCOC(=O)C(C)C1=CC=C(C=C1)CC(C)C,AGTDUODCVZVMLI-UHFFFAOYSA-N,0,7.3,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,NA,NA,NA,1,4
163906,"1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane",343.5,C21H29NO3,"InChI=1S/C21H29NO3/c1-15-7-6-8-16(2)21(15)25-14-17(3)22-12-11-18-9-10-19(23-4)20(13-18)24-5/h6-10,13,17,22H,11-12,14H2,1-5H3",CC1=C(C(=CC=C1)C)OCC(C)NCCC2=CC(=C(C=C2)OC)OC,MXFHZPNMOBHODH-UHFFFAOYSA-N,7,4.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
163983,"Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-",506.5,C27H25F3N6O,"InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2",C1CN(CCN1CC2=CC=CC=C2)CC(=O)N3CC=C(N4C3=C(C=N4)C#N)C5=CC(=CC=C5)C(F)(F)F,KVRVFYBZHKPBDB-UHFFFAOYSA-N,4,3.6,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
164030,"(2S,3S,4S,5R)-6-[[(3S,4S,4Ar,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid",941.1,C48H76O18,"InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42?,44+,45-,46+,47+,48+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](OC3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,CROUPKILZUPLQA-MVVLPMKLSA-N,4,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
164073,"L-Arginine, N2-(N2-(N2-(N-(N-(N2-(N-(N2-(N-(N2-L-lysyl-L-arginyl)-L-alanyl)-L-lysyl)-L-alanyl)-L-lysyl)-L-threonyl)-L-threonyl)-L-lysyl)-L-lysyl)-",1315.6,C56H110N22O14,"InChI=1S/C56H110N22O14/c1-31(70-48(85)40(22-15-29-67-55(63)64)73-46(83)35(62)17-5-10-24-57)44(81)71-36(18-6-11-25-58)47(84)69-32(2)45(82)72-39(21-9-14-28-61)51(88)77-43(34(4)80)53(90)78-42(33(3)79)52(89)75-38(20-8-13-27-60)49(86)74-37(19-7-12-26-59)50(87)76-41(54(91)92)23-16-30-68-56(65)66/h31-43,79-80H,5-30,57-62H2,1-4H3,(H,69,84)(H,70,85)(H,71,81)(H,72,82)(H,73,83)(H,74,86)(H,75,89)(H,76,87)(H,77,88)(H,78,90)(H,91,92)(H4,63,64,67)(H4,65,66,68)/t31-,32-,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1",C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)O,VBMOHECZZWVLFJ-GXTUVTBFSA-N,4,-10.3,16,2,1,NA,NA,25,NA,1,838,105,52,NA,NA,1309,NA,52,5,45
164090,"11-(4-Dimethylaminophenyl)-6-methyl-4',5'-dihydro(estra-4,9-diene-17,2'-(3H)-furan)-3-one",445.6,C30H39NO2,"InChI=1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CC[C@]4([C@]3(C[C@@H](C2=C5C1=CC(=O)CC5)C6=CC=C(C=C6)N(C)C)C)CCCO4,HFDGABTZPISMDD-IEVXGSBISA-N,6,4.5,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
164132,L-3-(3-Hydroxy-4-pivaloyloxyphenyl)alanine,281.3,C14H19NO5,"InChI=1S/C14H19NO5/c1-14(2,3)13(19)20-11-5-4-8(7-10(11)16)6-9(15)12(17)18/h4-5,7,9,16H,6,15H2,1-3H3,(H,17,18)/t9-/m0/s1",CC(C)(C)C(=O)OC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)O,YEWQCSYEZLTGNS-VIFPVBQESA-N,5,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
164145,"Methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44?,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-JQQWJEIDSA-N,3,2.8,3,3,NA,NA,NA,2,NA,NA,182,182,NA,NA,NA,121,NA,NA,3,8
164146,Cassiaside,404.4,C20H20O9,"InChI=1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1",CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,SBVZTBIAKFTNIJ-CZNQJBLBSA-N,4,1.2,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
164227,Cyclophellitol,176.17,C7H12O5,"InChI=1S/C7H12O5/c8-1-2-3(9)4(10)5(11)7-6(2)12-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H]2[C@@H]1O2)O)O)O)O,YQLWKYQDOQEWRD-GEGSFZHJSA-N,5,-2,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,161,NA,80,NA,NA,2,3
164289,AF1 Neuropeptide,952.1,C45H69N13O10,"InChI=1S/C45H69N13O10/c1-3-26(2)37(44(68)54-30(18-12-22-52-45(50)51)40(64)55-32(38(49)62)23-27-13-6-4-7-14-27)58-43(67)33(24-28-15-8-5-9-16-28)57-41(65)31(19-20-36(60)61)53-42(66)34(25-35(48)59)56-39(63)29(47)17-10-11-21-46/h4-9,13-16,26,29-34,37H,3,10-12,17-25,46-47H2,1-2H3,(H2,48,59)(H2,49,62)(H,53,66)(H,54,68)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,60,61)(H4,50,51,52)/t26-,29-,30-,31-,32-,33-,34-,37-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)N,QMVYYEUDJVTXIK-XCWQRLKCSA-N,4,-4.1,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
164302,"Glycine, N-(S-(3-(2-aminoethyl)-4,5-dihydro-4,5-dioxo-1H-indol-7-yl)-N-L-gamma-glutamyl-L-cysteinyl)-",495.5,C20H25N5O8S,"InChI=1S/C20H25N5O8S/c21-4-3-9-6-24-17-13(5-12(26)18(30)16(9)17)34-8-11(23)19(31)25(7-15(28)29)14(27)2-1-10(22)20(32)33/h5-6,10-11,24H,1-4,7-8,21-23H2,(H,28,29)(H,32,33)/t10-,11-/m0/s1",C1=C(C2=C(C(=CN2)CCN)C(=O)C1=O)SC[C@@H](C(=O)N(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)N,VTJPYXXYZKRIQB-QWRGUYRKSA-N,4,-7.7,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
164373,"N-(2,4-Bis(methylthio)-6-methylpyridin-3-yl)-2-(hexylthio)decanoic acid amide",470.8,C24H42N2OS3,"InChI=1S/C24H42N2OS3/c1-6-8-10-12-13-14-16-20(30-17-15-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)/t20-/m0/s1",CCCCCCCC[C@@H](C(=O)NC1=C(C=C(N=C1SC)C)SC)SCCCCCC,XAMYAYIMCKELIP-FQEVSTJZSA-N,7,8.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
164401,3-Aminopyrrolidine,86.14,C4H10N2,"InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2",C1CNCC1N,NGXSWUFDCSEIOO-UHFFFAOYSA-N,5,-0.9,2,1,NA,NA,NA,1,NA,NA,167,84,NA,NA,NA,84,NA,NA,3,4
164415,"(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-Amino-2-[[(2S)-2,6-diaminohexyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid",747,C38H66N8O7,"InChI=1S/C38H66N8O7/c1-5-25(4)33(36(50)44-31(38(52)53)21-24(2)3)45-34(48)30(22-26-14-16-28(47)17-15-26)43-35(49)32-13-10-20-46(32)37(51)29(12-7-9-19-40)42-23-27(41)11-6-8-18-39/h14-17,24-25,27,29-33,42,47H,5-13,18-23,39-41H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t25-,27-,29-,30-,31-,32-,33-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC[C@H](CCCCN)N,TZCYVPLNMOJUIL-GULBXNHPSA-N,7,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
164437,2-Hexynyl-NECA,388.4,C18H24N6O4,"InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13+,14-,18+/m0/s1",CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC)O)O)N,FDEACFAXFCKCHZ-MOROJQBDSA-N,8,0.8,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,NA,NA,NA,2,2
164448,"Monoisoamyl-2,3-dimercaptosuccinate",252.4,C9H16O4S2,"InChI=1S/C9H16O4S2/c1-5(2)3-4-13-9(12)7(15)6(14)8(10)11/h5-7,14-15H,3-4H2,1-2H3,(H,10,11)/t6-,7+/m1/s1",CC(C)CCOC(=O)[C@H]([C@H](C(=O)O)S)S,RIBYSYWXWXMDSW-RQJHMYQMSA-N,5,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
164509,Talampanel,337.4,C19H19N3O3,"InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1",C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)C)C4=CC=C(C=C4)N)OCO3,JACAAXNEHGBPOQ-LLVKDONJSA-N,13,2.7,2,NA,1,5,1,8,1,NA,146,NA,73,364,73,582,73,NA,6,18
164543,(-)-Berbine,235.32,C17H17N,"InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/t17-/m0/s1",C1CN2CC3=CC=CC=C3C[C@H]2C4=CC=CC=C41,BRLDZKPJJNASGG-KRWDZBQOSA-N,4,3.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,2,2
164563,"7H-Pyrido[3,2-c]carbazole",218.25,C15H10N2,"InChI=1S/C15H10N2/c1-2-6-12-11(5-1)14-13(17-12)8-7-10-4-3-9-16-15(10)14/h1-9,17H",C1=CC=C2C(=C1)C3=C(N2)C=CC4=C3N=CC=C4,MZXDPTWGJXNUMW-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
164569,"1H-Imidazo[4,5-f]quinoline",169.18,C10H7N3,"InChI=1S/C10H7N3/c1-2-7-8(11-5-1)3-4-9-10(7)13-6-12-9/h1-6,11H",C1=CNC2=CC=C3C(=NC=N3)C2=C1,FOLSLCYDXFQZJP-UHFFFAOYSA-N,4,1.1,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
164578,4-Trifluoromethylsalicylic acid,206.12,C8H5F3O3,"InChI=1S/C8H5F3O3/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3,12H,(H,13,14)",C1=CC(=C(C=C1C(F)(F)F)O)C(=O)O,XMLFPUBZFSJWCN-UHFFFAOYSA-N,8,3.5,2,1,NA,NA,NA,NA,NA,NA,161,80,NA,NA,NA,NA,NA,NA,2,3
164619,D-Pinitol,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1",COC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O,DSCFFEYYQKSRSV-FEPQRWDDSA-N,9,-3.2,3,1,NA,NA,NA,2,NA,NA,203,68,NA,NA,NA,135,NA,NA,3,6
164627,"1H-Indole-5,6-dione, 2,3-dihydro-3-hydroxy-",165.15,C8H7NO3,"InChI=1S/C8H7NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1-2,8-9,12H,3H2",C1C(C2=CC(=O)C(=O)C=C2N1)O,LXXQZMIOKXLXPT-UHFFFAOYSA-N,3,-1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
164628,Thymidine-5'-diphosphate,402.19,C10H16N2O11P2,"InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O,UJLXYODCHAELLY-XLPZGREQSA-N,9,-3.9,NA,NA,NA,NA,NA,6,NA,NA,NA,NA,NA,NA,NA,438,NA,NA,1,6
164676,Tanshinone IIA,294.3,C19H18O3,"InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3",CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCCC4(C)C,HYXITZLLTYIPOF-UHFFFAOYSA-N,15,4.3,33,6,NA,5,NA,22,NA,NA,1842,335,NA,279,NA,1228,NA,NA,4,66
164695,Leucomethylene blue,285.4,C16H19N3S,"InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3",CN(C)C1=CC2=C(C=C1)NC3=C(S2)C=C(C=C3)N(C)C,QTWZICCBKBYHDM-UHFFFAOYSA-N,7,3.9,13,2,NA,1,NA,3,NA,NA,1036,159,NA,85,NA,254,NA,NA,4,19
164701,L-Serine O-sulfate,185.16,C3H7NO6S,"InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)OS(=O)(=O)O,LFZGUGJDVUUGLK-REOHCLBHSA-N,7,-4.4,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
164702,4-Oxopentanal,100.12,C5H8O2,"InChI=1S/C5H8O2/c1-5(7)3-2-4-6/h4H,2-3H2,1H3",CC(=O)CCC=O,KEHNRUNQZGRQHU-UHFFFAOYSA-N,5,-0.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
164739,Levonordefrin,183.2,C9H13NO3,"InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1",C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N,GEFQWZLICWMTKF-CDUCUWFYSA-N,13,-0.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,69,NA,69,69,NA,3,3
164752,"(S)-6,7-Dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline",207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3/t8-/m0/s1",C[C@H]1C2=CC(=C(C=C2CCN1)OC)OC,HMYJLVDKPJHJCF-QMMMGPOBSA-N,9,1.7,1,NA,1,1,NA,NA,1,NA,91,NA,91,91,NA,NA,91,NA,4,4
164754,Enniatin B,639.8,C33H57N3O9,"InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1",CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C,MIZMDSVSLSIMSC-VYLWARHZSA-N,10,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
164769,Acetic acid C-14,62.045,C2H4O2,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2+2",C[14C](=O)O,QTBSBXVTEAMEQO-HQMMCQRPSA-N,4,-0.2,1,NA,1,1,NA,1,NA,NA,69,NA,69,69,NA,69,NA,NA,4,4
164787,"3,5-Diamino-N-[amino(dimethylamino)methylene]-6-chloro-pyrazine-2-carboxamide",257.68,C8H12ClN7O,"InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)",CN(C)C(=NC(=O)C1=C(N=C(C(=N1)Cl)N)N)N,AZRZBCASYOBNKQ-UHFFFAOYSA-N,4,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
164838,Dihydrocortisol,364.5,C21H32O5,"InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1",C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O,ACSFOIGNUQUIGE-AIPUTVCKSA-N,8,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
164912,Tetraphenylphosphonium,339.4,C24H20P,"InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1",C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,USFPINLPPFWTJW-UHFFFAOYSA-N,9,5,1,NA,1,NA,NA,4,NA,NA,67,NA,67,NA,NA,267,NA,NA,3,6
164935,"alpha,alpha'-Bis(3-(N,N-diethylcarbamoyl)piperidino)-4-xylene",470.7,C28H46N4O2,"InChI=1S/C28H46N4O2/c1-5-31(6-2)27(33)25-11-9-17-29(21-25)19-23-13-15-24(16-14-23)20-30-18-10-12-26(22-30)28(34)32(7-3)8-4/h13-16,25-26H,5-12,17-22H2,1-4H3",CCN(CC)C(=O)C1CCCN(C1)CC2=CC=C(C=C2)CN3CCCC(C3)C(=O)N(CC)CC,UYTJVLIRSXKFPI-UHFFFAOYSA-N,6,3,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,NA,NA,NA,NA,NA,1,3
164953,p-Nitrophenyl thymidine 5'-monophosphate,443.3,C16H18N3O10P,"InChI=1S/C16H18N3O10P/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22)/t12-,13+,14+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC3=CC=C(C=C3)[N+](=O)[O-])O,RWOAVOYBVRQNIZ-BFHYXJOUSA-N,6,-0.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
164979,"9-Methyl-9h-pyrido[3,4-b]indole",182.22,C12H10N2,"InChI=1S/C12H10N2/c1-14-11-5-3-2-4-9(11)10-6-7-13-8-12(10)14/h2-8H,1H3",CN1C2=CC=CC=C2C3=C1C=NC=C3,MABOIYXDALNSES-UHFFFAOYSA-N,5,2.3,NA,NA,NA,7,NA,1,5,NA,NA,NA,NA,597,NA,85,426,NA,3,13
165024,"4-[[(3R,5R,10S,13S,17S)-17-Acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid",418.6,C25H38O5,"InChI=1S/C25H38O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h16-21H,4-14H2,1-3H3,(H,27,28)/t16-,17-,18?,19-,20?,21?,24+,25-/m1/s1",CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)CCC(=O)O)C)C,UVTGFMKBPVLATL-IRAZALRZSA-N,0,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
165067,"2,3,4,5-Tetrahydropyridine-2-carboxylic acid",127.14,C6H9NO2,"InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)",C1CC=NC(C1)C(=O)O,CSDPVAKVEWETFG-UHFFFAOYSA-N,6,-0.1,NA,1,NA,NA,NA,1,NA,NA,NA,100,NA,NA,NA,90,NA,NA,2,2
165105,"D-Gulono-1,4-lactone",178.14,C6H10O6,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m1/s1",C([C@H]([C@H]1[C@H]([C@H](C(=O)O1)O)O)O)O,SXZYCXMUPBBULW-LECHCGJUSA-N,6,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
165167,OS(=O)(=O)C1=CC=C2NC3=CC4=NC5=CC(S(=O)(=O)O)=CC=C5NC4=CC3=NC2=C1,444.4,C18H12N4O6S2,"InChI=1S/C18H12N4O6S2/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16/h1-8,19,21H,(H,23,24,25)(H,26,27,28)",C1=CC2=C(C=C1S(=O)(=O)O)NC3=C(N2)C=C4C(=C3)N=C5C=CC(=CC5=N4)S(=O)(=O)O,NSKLSNIHKLDUAI-UHFFFAOYSA-N,1,1.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
165198,"3,4-Dihydroxyphenylpyruvic acid",196.16,C9H8O5,"InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)",C1=CC(=C(C=C1CC(=O)C(=O)O)O)O,LQQFFJFGLSKYIR-UHFFFAOYSA-N,4,0.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
165258,Proximadiol,240.38,C15H28O2,"InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1",C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O,LKKDASYGWYYFIK-QHSBEEBCSA-N,6,3,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
165327,"(1'beta)-10,11-Dimethoxytubulosan-8'-ol",475.6,C29H37N3O3,"InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25-,26-/m0/s1",CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC,JRVWIILYWSBUMC-CMWZJFIZSA-N,3,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
165339,S-Hydroxycysteine,137.16,C3H7NO3S,"InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1",C([C@@H](C(=O)O)N)SO,FXIRVRPOOYSARH-REOHCLBHSA-N,5,-3.6,2,NA,NA,NA,NA,1,1,NA,148,NA,NA,NA,NA,74,74,NA,3,4
165390,Methacrylyl-CoA,835.6,C25H40N7O17P3S,"InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1",CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,NPALUEYCDZWBOV-NDZSKPAWSA-N,8,-4.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
165511,3beta-Hydroxy-5-cholestenoic acid,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1",C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,WVXOMPRLWLXFAP-AMQKJUDNSA-N,5,7.1,3,NA,NA,NA,NA,2,NA,NA,242,NA,NA,NA,NA,161,NA,NA,2,5
165512,4'-Galactooligosaccharide,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-5(23)9(25)15(6(24)2-20)33-18-14(30)12(28)16(8(4-22)32-18)34-17-13(29)11(27)10(26)7(3-21)31-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15+,16-,17-,18-/m0/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O,RXVWSYJTUUKTEA-DSOVBJLESA-N,5,-7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
165527,5-L-Glutamylglycine,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1",C(CC(=O)NCC(=O)O)[C@@H](C(=O)O)N,ACIJGUBIMXQCMF-BYPYZUCNSA-N,6,-4.3,2,1,NA,NA,NA,2,NA,NA,179,90,NA,NA,NA,179,NA,NA,3,5
165580,Paromomycin,615.6,C23H45N5O14,"InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N,UOZODPSAJZTQNH-LSWIJEOBSA-N,13,-8.7,1,NA,NA,NA,NA,1,1,NA,56,NA,NA,NA,NA,56,56,NA,3,3
165627,D-2-Aminoadipic acid,161.16,C6H11NO4,"InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1",C(C[C@H](C(=O)O)N)CC(=O)O,OYIFNHCXNCRBQI-SCSAIBSYSA-N,9,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
165675,(+)-Menthol,156.26,C10H20O,"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1",C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C,NOOLISFMXDJSKH-AEJSXWLSSA-N,11,3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
165879,4-Nitrocatechol sulfate,235.17,C6H5NO7S,"InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)",C1=CC(=C(C=C1[N+](=O)[O-])OS(=O)(=O)O)O,XMCCOOONGGUOLA-UHFFFAOYSA-N,7,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
165880,N-Acetylgalactosaminitol,223.22,C8H17NO6,"InChI=1S/C8H17NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h5-8,10-11,13-15H,2-3H2,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1",CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O,DWAICOVNOFPYLS-OSMVPFSASA-N,4,-3.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
166548,Anidulafungin,1140.2,C58H73N7O17,"InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1",CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O,JHVAMHSQVVQIOT-MFAJLEFUSA-N,14,2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,1,1
166558,Avasimibe,501.7,C29H43NO4S,"InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)",CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C,PTQXTEKSNBVPQJ-UHFFFAOYSA-N,11,8.2,3,NA,NA,NA,NA,1,NA,NA,220,NA,NA,NA,NA,73,NA,NA,2,4
166734,Diazepine,94.11,C5H6N2,InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H,C1=CC=NNC=C1,LRANPJDWHYRCER-UHFFFAOYSA-N,4,0.8,NA,1,1,1,NA,2,NA,NA,NA,74,74,74,NA,149,NA,NA,4,5
166760,Faicar,366.22,C10H15N4O9P,"InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1",C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)NC=O)C(=O)N,ABCOOORLYAOBOZ-KQYNXXCUSA-N,10,-4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
166854,"4,5-Dihydro-1,2,3-oxadiazole",72.07,C2H4N2O,InChI=1S/C2H4N2O/c1-2-5-4-3-1/h1-2H2,C1CON=N1,JKNSMBZZZFGYCB-UHFFFAOYSA-N,4,0.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
167453,"10-Acetyl-3,7-dihydroxyphenoxazine",257.24,C14H11NO4,"InChI=1S/C14H11NO4/c1-8(16)15-11-4-2-9(17)6-13(11)19-14-7-10(18)3-5-12(14)15/h2-7,17-18H,1H3",CC(=O)N1C2=C(C=C(C=C2)O)OC3=C1C=CC(=C3)O,PKYCWFICOKSIHZ-UHFFFAOYSA-N,5,1.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
167486,"2,2,6,6-Tetramethylpiperidine-N-oxide-4-amino-4-carboxylic acid",215.27,C10H19N2O3,"InChI=1S/C10H19N2O3/c1-8(2)5-10(11,7(13)14)6-9(3,4)12(8)15/h5-6,11H2,1-4H3,(H,13,14)",CC1(CC(CC(N1[O])(C)C)(C(=O)O)N)C,FCTFGDVLBOGMPH-UHFFFAOYSA-N,5,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
167551,Anacardic acid,348.5,C22H36O3,"InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)",CCCCCCCCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O,ADFWQBGTDJIESE-UHFFFAOYSA-N,10,9.5,4,NA,NA,7,NA,6,1,NA,266,NA,NA,465,NA,399,66,NA,4,18
167555,Rockogenin,432.6,C27H44O4,"InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C)C)OC1,BQNMOLSYHYSCMS-TUUYSWIFSA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
167559,Carbamothioic acid,77.11,CH3NOS,"InChI=1S/CH3NOS/c2-1(3)4/h(H3,2,3,4)",C(=O)(N)S,GNVMUORYQLCPJZ-UHFFFAOYSA-N,5,-0.3,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
167572,"2,3-Dihydroxypropyl [(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate",334.21,C9H19O11P,"InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3?,4?,5-,6+,7-,8-,9?/m0/s1",C(C(COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)O)O,BMVUIWJCUQSHLZ-LIPDPKNMSA-N,4,-5.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,1,2
167631,Tinosporide,374.4,C20H22O7,"InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3",CC12CCC3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6,TXOMRNMZLZXJQP-UHFFFAOYSA-N,5,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
167685,22R-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O,RZPAXNJLEKLXNO-GFKLAVDKSA-N,11,7,8,1,NA,1,1,4,NA,NA,552,69,NA,69,69,276,NA,NA,5,15
167691,Peiminine,429.6,C27H43NO3,"InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1",C[C@H]1CC[C@H]2[C@@]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O,IQDIERHFZVCNRZ-YUYPDVIUSA-N,6,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
167715,N-Propylnorapomorphine,295.4,C19H21NO2,"InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3/t15-/m1/s1",CCCN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,BTGAJCKRXPNBFI-OAHLLOKOSA-N,10,3.2,1,NA,NA,10,NA,2,4,NA,69,NA,NA,694,NA,139,278,NA,4,17
167753,p-(Ethylthio)phenyl methylcarbamate,211.28,C10H13NO2S,"InChI=1S/C10H13NO2S/c1-3-14-9-6-4-8(5-7-9)13-10(12)11-2/h4-7H,3H2,1-2H3,(H,11,12)",CCSC1=CC=C(C=C1)OC(=O)NC,OZJCQBUSEOVJOW-UHFFFAOYSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
167760,L-Palmitoyloxycarnitine,400.6,C23H46NO4,"InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1/t21-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,XOMRRQXKHMYMOC-OAQYLSRUSA-O,4,7.1,2,1,NA,1,NA,2,2,NA,124,62,NA,62,NA,124,124,NA,5,8
167842,Bromo-willardiine,278.06,C7H8BrN3O4,"InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1",C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)Br,AEKIJKSVXKWGRJ-BYPYZUCNSA-N,8,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
167928,Saikosaponin A,781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,KYWSCMDFVARMPN-MSSMMRRTSA-N,8,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
167963,Mahanimbine,331.4,C23H25NO,"InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3",CC1=CC2=C(C3=C1OC(C=C3)(C)CCC=C(C)C)NC4=CC=CC=C42,HTNVFUBCWIYPJN-UHFFFAOYSA-N,10,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
168038,(22S)-22-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H](CCC(C)C)O,RZPAXNJLEKLXNO-QUOSNDFLSA-N,10,7,3,NA,NA,1,1,2,NA,NA,215,NA,NA,72,72,143,NA,NA,4,7
168091,L-Propargylglycine,113.11,C5H7NO2,"InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1",C#CC[C@@H](C(=O)O)N,DGYHPLMPMRKMPD-BYPYZUCNSA-N,9,-2.8,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
168114,(8)-Gingerol,322.4,C19H30O4,"InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1",CCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O,BCIWKKMTBRYQJU-INIZCTEOSA-N,8,4.2,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
168115,(10)-Gingerol,350.5,C21H34O4,"InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1",CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O,AIULWNKTYPZYAN-SFHVURJKSA-N,8,5.3,2,NA,NA,1,NA,NA,NA,NA,147,NA,NA,73,NA,NA,NA,NA,2,3
168120,8-Bromo-adenosine-5'-monophosphate,426.12,C10H13BrN5O7P,"InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1",C1=NC(=C2C(=N1)N(C(=N2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N,DNPIJKNXFSPNNY-UUOKFMHZSA-N,6,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
168136,Nardosinone,250.33,C15H22O3,"InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1",C[C@@H]1CCC=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C,KXGHHSIMRWPVQM-JWFUOXDNSA-N,6,2.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,165,NA,NA,2,3
168165,Vescalagin,934.6,C41H26O26,"InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2",C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,UDYKDZHZAKSYCO-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
168213,beta-Isosparteine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15-/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-AJNGGQMLSA-N,7,2.5,1,NA,NA,7,NA,NA,2,1,67,NA,NA,466,NA,NA,133,67,4,11
168356,Glutaramic acid,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)",C(CC(=O)N)CC(=O)O,GTFMAONWNTUZEW-UHFFFAOYSA-N,7,-0.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
168380,Isobutyrylcarnitine,232.3,C11H22NO4,"InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1",CC(C)C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,LRCNOZRCYBNMEP-SECBINFHSA-O,4,0.8,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,2,2
168382,Dodecanoylcarnitine,344.5,C19H38NO4,"InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1",CCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,FUJLYHJROOYKRA-QGZVFWFLSA-O,3,4.9,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
168408,Tauro-alpha-muricholic acid,515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24-,25-,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,XSOLDPYUICCHJX-OEYGYFRSSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
168708,Equilin sulfate,348.4,C18H20O5S,"InChI=1S/C18H20O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22)/t14-,16+,18+/m1/s1",C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)O)[C@@H]1CCC2=O,YJBYRYVLFAUXBJ-HFTRVMKXSA-N,4,2.3,368,152,8,119,2,286,19,1,13569,5605,295,4388,74,10546,701,37,8,955
168833,"N-(2,4-Dinitrophenyl)ethylenediamine",226.19,C8H10N4O4,"InChI=1S/C8H10N4O4/c9-3-4-10-7-2-1-6(11(13)14)5-8(7)12(15)16/h1-2,5,10H,3-4,9H2",C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCN,AIUKPEQJKQUQKZ-UHFFFAOYSA-N,6,1.3,2,NA,NA,NA,NA,1,NA,NA,152,NA,NA,NA,NA,76,NA,NA,2,3
168839,"(2S,3S)-4-[3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid",538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/t20-,23+,24-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C=CC2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-FGCOXFRFSA-N,4,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
168849,Pectolinarin,622.6,C29H34O15,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,DUXQKCCELUKXOE-CBBZIXHGSA-N,7,-0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
168871,Dihydroergocornine,563.7,C31H41N5O5,"InChI=1S/C31H41N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37)/t19-,21-,23-,24+,26+,30-,31+/m1/s1",CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O,SEALOBQTUQIVGU-QNIJNHAOSA-N,10,2.7,22,19,NA,1,NA,1,1,NA,1379,1191,NA,63,NA,63,63,NA,5,44
168922,Masonin,299.32,C17H17NO4,"InChI=1S/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2,6-7,12,15-16H,3-5,8H2,1H3",CN1CCC2=CCC3C(C21)C4=CC5=C(C=C4C(=O)O3)OCO5,WSTVHYSEOYCWBB-UHFFFAOYSA-N,4,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
168928,beta-Boswellic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C,NBGQZFQREPIKMG-PONOSELZSA-N,13,8.3,2,NA,NA,2,NA,5,NA,NA,144,NA,NA,144,NA,360,NA,NA,3,9
168938,Rheochrysin,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1",CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC,POMKXWCJRHNLRP-DQMLXFRHSA-N,8,1.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
168948,N6-Methyl-2'-deoxyadenosine,265.27,C11H15N5O3,"InChI=1S/C11H15N5O3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(18)7(3-17)19-8/h4-8,17-18H,2-3H2,1H3,(H,12,13,14)/t6-,7+,8+/m0/s1",CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O,DYSDOYRQWBDGQQ-XLPZGREQSA-N,8,-0.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,82,NA,82,82,NA,3,3
168974,Shihunine,203.24,C12H13NO2,"InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3",CN1CCCC12C3=CC=CC=C3C(=O)O2,YWAAZZCPWLHJAN-UHFFFAOYSA-N,4,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
168992,Dtpdc,531.4,C19H26N5O11P,"InChI=1S/C19H26N5O11P/c1-9-6-24(19(29)22-17(9)27)16-5-11(12(7-25)33-16)35-36(30,31)32-8-13-10(26)4-15(34-13)23-3-2-14(20)21-18(23)28/h2-3,6,10-13,15-16,25-26H,4-5,7-8H2,1H3,(H,30,31)(H2,20,21,28)(H,22,27,29)/t10-,11-,12+,13+,15+,16+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=CC(=NC4=O)N)O,JOORWUINAFDIEP-SWTKMSQOSA-N,5,-3.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
169007,Trilobine,562.7,C35H34N2O5,"InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1",CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)OC)OC6=CC=C(C[C@H]7C8=C(O4)C(=C(C=C8CCN7)OC)O3)C=C6,XZAXGQMTBGFTFE-SVBPBHIXSA-N,7,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
169017,Erysodine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/t14-,18-/m0/s1",CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1,BDIVMECULLJBMU-KSSFIOAISA-N,9,1.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
169148,Symmetric dimethylarginine,202.25,C8H18N4O2,"InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1",CNC(=NC)NCCC[C@@H](C(=O)O)N,HVPFXCBJHIIJGS-LURJTMIESA-N,7,-3.7,3,1,2,1,NA,3,NA,NA,173,58,115,58,NA,173,NA,NA,5,10
169234,Magnolin,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1",COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC,MFIHSKBTNZNJIK-RZTYQLBFSA-N,7,2.9,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
169236,Trimethyl[(R)-2-(1-oxo-3-methylbutoxy)-4-oxo-4-hydroxybutyl]aminium,246.32,C12H24NO4,"InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1/t10-/m1/s1",CC(C)CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,IGQBPDJNUXPEMT-SNVBAGLBSA-O,1,1,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
169306,4-Pyrimidinecarboxylic acid,124.1,C5H4N2O2,"InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-3-7-4/h1-3H,(H,8,9)",C1=CN=CN=C1C(=O)O,YPOXGDJGKBXRFP-UHFFFAOYSA-N,7,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
169313,3-(2-Carboxyethyl)-1H-indole-2-carboxylic acid,233.22,C12H11NO4,"InChI=1S/C12H11NO4/c14-10(15)6-5-8-7-3-1-2-4-9(7)13-11(8)12(16)17/h1-4,13H,5-6H2,(H,14,15)(H,16,17)",C1=CC=C2C(=C1)C(=C(N2)C(=O)O)CCC(=O)O,BYJQAPYDPPKJGH-UHFFFAOYSA-N,7,1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,1,1
169317,"1,3-Dipropylxanthine",236.27,C11H16N4O2,"InChI=1S/C11H16N4O2/c1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17/h7H,3-6H2,1-2H3,(H,12,13)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC=N2,MJVIGUCNSRXAFO-UHFFFAOYSA-N,7,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
169341,CoA-disulfide,1533.1,C42H70N14O32P6S2,"InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/t21-,22-,27-,28-,29-,30-",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O)O)O)O,YAISMNQCMHVVLO-ODFVJXNFSA-N,5,-11.7,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,NA,NA,2,2
169429,Schembl21523585,847.3,C48H97NO8P,"InChI=1S/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/p+1",CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C,UKDDQGWMHWQMBI-UHFFFAOYSA-O,1,15.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
169511,Tracheloside,550.6,C27H34O12,"InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16-,21+,22+,23-,24+,25+,27-/m0/s1",COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC,LWYAMIUSVGPFKS-CGLYQLBNSA-N,5,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
169607,Elenolic acid,242.22,C11H14O6,"InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H,3H2,1-2H3,(H,13,14)/t6-,7-,8+/m0/s1",C[C@H]1[C@H]([C@@H](C(=CO1)C(=O)OC)CC(=O)O)C=O,MQFAJBBHEYTHKF-BIIVOSGPSA-N,4,-0.4,2,NA,NA,NA,NA,2,NA,NA,162,NA,NA,NA,NA,186,NA,NA,2,4
169654,17-Hydroxy-ent-kaur-15-en-19-oic acid,318.4,C20H30O3,"InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15-,16-,18+,19+,20-/m0/s1",C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C4)CO)(C)C(=O)O,XEQHVCXFKPCQNM-LEUKZYDJSA-N,3,4.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
169676,"1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one",272.29,C16H16O4,"InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3",COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O,MDMCODCJMHTFIZ-UHFFFAOYSA-N,9,3.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
169680,Secalonic acid A,638.6,C32H30O14,"InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,35-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m1/s1",C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@]6([C@H]([C@@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@@]2([C@H]1O)C(=O)OC)O,NFZJAYYORNVZNI-ZKHWAINJSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
169728,Pteroside C,396.4,C20H28O8,"InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13-,15-,17-,18+,19-,20-/m1/s1",C[C@@H]1[C@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O,VKDMMOFAMUXTQZ-AKMQMZFLSA-N,4,-0.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
169741,Acetylalanine 4-nitroanilide,251.24,C11H13N3O4,"InChI=1S/C11H13N3O4/c1-7(12-8(2)15)11(16)13-9-3-5-10(6-4-9)14(17)18/h3-7H,1-2H3,(H,12,15)(H,13,16)/t7-/m0/s1",C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C,ABYZSYDGJGVCHS-ZETCQYMHSA-N,4,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
170045,6-Aminodopamine,168.19,C8H12N2O2,"InChI=1S/C8H12N2O2/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,11-12H,1-2,9-10H2",C1=C(C(=CC(=C1O)O)N)CCN,JOMLIKNXFZFNRZ-UHFFFAOYSA-N,7,-0.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,87,NA,173,NA,NA,2,3
170049,2-Deoxy-2-fluoro-D-glucose,182.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6+/m0/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O)O,AOYNUTHNTBLRMT-SLPGGIOYSA-N,8,-2.4,491,270,17,77,2,190,48,51,20921,11505,724,3281,85,8096,2045,2173,8,1146
170120,EthenoNAD,688.5,C23H28N7O14P2,"InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/p+1/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN6C5=NC=C6)O)O)O)O)C(=O)N,JCDBQDNBEQHDHK-BSLNIGMPSA-O,2,-4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
170262,Dopaminechrome,149.15,C8H7NO2,"InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9H,1-2H2",C1CNC2=CC(=O)C(=O)C=C21,XDEURYRPQDIBSL-UHFFFAOYSA-N,7,-0.4,2,NA,NA,44,NA,22,4,NA,142,NA,NA,3129,NA,1564,284,NA,4,72
170300,Bathocuproine disulfonate,520.6,C26H20N2O6S2,"InChI=1S/C26H20N2O6S2/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)",CC1=CC(=C2C=CC3=C(C=C(N=C3C2=N1)C)C4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)S(=O)(=O)O,FBKZHCDISZZXDK-UHFFFAOYSA-N,7,4,3,NA,NA,1,NA,3,NA,NA,216,NA,NA,72,NA,216,NA,NA,3,7
170345,Etilevodopa,225.24,C11H15NO4,"InChI=1S/C11H15NO4/c1-2-16-11(15)8(12)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,13-14H,2,5,12H2,1H3/t8-/m0/s1",CCOC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N,NULMGOSOSZBEQL-QMMMGPOBSA-N,8,0.3,NA,NA,NA,6,NA,1,NA,NA,NA,NA,NA,525,NA,88,NA,NA,2,7
170361,Varenicline,211.26,C13H13N3,"InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2",C1C2CNCC1C3=CC4=NC=CN=C4C=C23,JQSHBVHOMNKWFT-UHFFFAOYSA-N,15,0.8,10,8,2,10,NA,7,6,NA,547,438,109,547,NA,383,328,NA,6,43
170364,Farglitazar,546.6,C34H30N2O5,"InChI=1S/C34H30N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,31,35H,20-22H2,1H3,(H,38,39)/t31-/m0/s1",CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=C(C=C3)C[C@@H](C(=O)O)NC4=CC=CC=C4C(=O)C5=CC=CC=C5,ZZCHHVUQYRMYLW-HKBQPEDESA-N,12,7.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
170451,"1-(3-Hydroxy-4-methoxyphenyl)ethane-1,2-diol",184.19,C9H12O4,"InChI=1S/C9H12O4/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,10-12H,5H2,1H3",COC1=C(C=C(C=C1)C(CO)O)O,FBDKAIYPFAFJHV-UHFFFAOYSA-N,7,-0.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
170484,2'-Fucosyl-D-lactose,488.4,C18H32O15,"InChI=1S/C18H32O15/c1-5-9(24)12(27)14(29)17(30-5)33-16-13(28)11(26)8(4-21)31-18(16)32-15(7(23)3-20)10(25)6(22)2-19/h2,5-18,20-29H,3-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17-,18-/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O)O,HWHQUWQCBPAQQH-BWRPKUOHSA-N,6,-6.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,1,2
170569,Irisflorentin,386.4,C20H18O8,"InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3",COC1=CC(=CC(=C1OC)OC)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4,RISXUTCDCPHJFQ-UHFFFAOYSA-N,7,2.9,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,3,3
170833,(-)-Isopulegol,154.25,C10H18O,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1",C[C@@H]1CC[C@H]([C@@H](C1)O)C(=C)C,ZYTMANIQRDEHIO-KXUCPTDWSA-N,10,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
171161,N-Acetyl-N-formyl-5-methoxykynurenamine,264.28,C13H16N2O4,"InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)",CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)NC=O,JYWNYMJKURVPFH-UHFFFAOYSA-N,10,0.6,2,NA,NA,1,NA,3,NA,NA,154,NA,NA,77,NA,231,NA,NA,3,6
171187,"4-(4-(4-Chlorophenyl)-3,6-dihydro-1(2H)-pyridinyl)-1-(4-fluorophenyl)-1-butanone",357.8,C21H21ClFNO,"InChI=1S/C21H21ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-11H,1-2,12-15H2",C1CN(CC=C1C2=CC=C(C=C2)Cl)CCCC(=O)C3=CC=C(C=C3)F,ZNOLNAPJKOYTHY-UHFFFAOYSA-N,6,4.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
171204,Lysylproline,243.3,C11H21N3O3,"InChI=1S/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N)C(=O)O,AIXUQKMMBQJZCU-IUCAKERBSA-N,6,-3.3,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
171344,"4-(5,6-Dimethyl-2-benzofuranyl)piperidine",229.32,C15H19NO,"InChI=1S/C15H19NO/c1-10-7-13-9-15(12-3-5-16-6-4-12)17-14(13)8-11(10)2/h7-9,12,16H,3-6H2,1-2H3",CC1=CC2=C(C=C1C)OC(=C2)C3CCNCC3,UFGTZUKOBHLAAC-UHFFFAOYSA-N,4,3.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
171446,"(2S,3R,4R,5R,6S)-2-[(3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51?,52-,54-,55+,56-,57?,58-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](COC2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78CC6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-LQRLABOESA-N,4,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
171548,Biotin,244.31,C10H16N2O3S,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,YBJHBAHKTGYVGT-ZKWXMUAHSA-N,17,0.3,110,16,11,35,NA,138,11,NA,4297,625,430,1367,NA,5391,430,NA,6,321
171597,"3,6,10-Trimethyl-4H,7H,8H,11H-cyclodeca[B]furan",216.32,C15H20O,"InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3",CC1=CCC2=C(CC(=CCC1)C)OC=C2C,VMDXHYHOJPKFEK-UHFFFAOYSA-N,3,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
172146,CID 172146,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)",CCCCCCCCCCCCCCCC=CC(=O)O,LKOVPWSSZFDYPG-UHFFFAOYSA-N,5,8.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
172198,Angiotensin II,1046.2,C50H71N13O12,"InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,CZGUSIXMZVURDU-JZXHSEFVSA-N,14,-1.7,156,61,8,65,1,117,8,1,5283,2066,271,2201,34,3962,271,34,8,417
172267,5-OH-Dpat,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h5-7,14,18H,3-4,8-12H2,1-2H3",CCCN(CCC)C1CCC2=C(C1)C=CC=C2O,MDBWEQVKJDMEMK-UHFFFAOYSA-N,9,4.1,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,339,NA,NA,85,NA,2,5
172313,"D-Fructofuranose 1,6-bisphosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1",C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,RNBGYGVWRKECFJ-VRPWFDPXSA-N,8,-5.6,3,1,NA,NA,NA,1,NA,NA,186,62,NA,NA,NA,62,NA,NA,3,5
172469,Cibacron Blue,774.2,C29H20ClN7O11S3,"InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N,YKCWQPZFAFZLBI-UHFFFAOYSA-N,11,4.9,3,NA,NA,NA,NA,NA,NA,NA,206,NA,NA,NA,NA,NA,NA,NA,1,3
172600,delta Sleep-inducing peptide phosphate,928.8,C35H49N10O18P,"InChI=1S/C35H49N10O18P/c1-16(41-32(55)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(53)39-12-25(46)38-13-26(47)44-23(10-29(51)52)34(57)42-17(2)31(54)45-24(15-63-64(60,61)62)33(56)40-14-27(48)43-22(35(58)59)7-8-28(49)50/h3-6,11,16-17,20,22-24,37H,7-10,12-15,36H2,1-2H3,(H,38,46)(H,39,53)(H,40,56)(H,41,55)(H,42,57)(H,43,48)(H,44,47)(H,45,54)(H,49,50)(H,51,52)(H,58,59)(H2,60,61,62)/t16-,17-,20-,22-,23-,24-/m0/s1",C[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](COP(=O)(O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,WBZPQGMWTMJESC-GFVHOAGBSA-N,4,-8.2,1,1,NA,1,NA,NA,NA,NA,89,89,NA,89,NA,NA,NA,NA,3,3
172972,Icopezil,375.5,C23H25N3O2,"InChI=1S/C23H25N3O2/c27-23-13-18-12-19-20(25-28-22(19)14-21(18)24-23)7-6-16-8-10-26(11-9-16)15-17-4-2-1-3-5-17/h1-5,12,14,16H,6-11,13,15H2,(H,24,27)",C1CN(CCC1CCC2=NOC3=C2C=C4CC(=O)NC4=C3)CC5=CC=CC=C5,MTCMTKNMZCPKLX-UHFFFAOYSA-N,8,3.5,6,2,NA,NA,NA,NA,NA,NA,525,175,NA,NA,NA,NA,NA,NA,2,8
173183,Campesterol,400.7,C28H48O,"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1",C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,SGNBVLSWZMBQTH-PODYLUTMSA-N,10,8.8,11,2,NA,NA,NA,8,NA,NA,650,118,NA,NA,NA,473,NA,NA,3,21
173564,alpha-Amino-3-(hydroxy)-5-methyl-4-isoxazoleacetic acid,172.14,C6H8N2O4,"InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)",CC1=C(C(=O)NO1)C(C(=O)O)N,XIHYCWZNHQMZSX-UHFFFAOYSA-N,7,-3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
173576,5-[(1-Phenylcyclohexyl)amino]pentanoic acid,275.4,C17H25NO2,"InChI=1S/C17H25NO2/c19-16(20)11-5-8-14-18-17(12-6-2-7-13-17)15-9-3-1-4-10-15/h1,3-4,9-10,18H,2,5-8,11-14H2,(H,19,20)",C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O,RZGZMLICFFEUIQ-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
173657,"7-Isoquinolinol, 1-((2-bromo-4,5-dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methyl-",422.3,C20H24BrNO4,"InChI=1S/C20H24BrNO4/c1-22-6-5-12-8-18(24-2)17(23)10-14(12)16(22)7-13-9-19(25-3)20(26-4)11-15(13)21/h8-11,16,23H,5-7H2,1-4H3",CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3Br)OC)OC)O)OC,YVBUTIYRCMQJHW-UHFFFAOYSA-N,5,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
173871,"3-Methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol",269.34,C17H19NO2,"InChI=1S/C17H19NO2/c1-18-8-7-13-9-16(19)17(20)10-14(13)15(11-18)12-5-3-2-4-6-12/h2-6,9-10,15,19-20H,7-8,11H2,1H3",CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O,LIHCKGZEDBNUJG-UHFFFAOYSA-N,7,3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,2,2
173952,Asperphenamate,506.6,C32H30N2O4,"InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)33-28(21-24-13-5-1-6-14-24)23-38-32(37)29(22-25-15-7-2-8-16-25)34-31(36)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,35)(H,34,36)/t28-,29-/m0/s1",C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4,CVULDJMCSSACEO-VMPREFPWSA-N,7,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
174003,Pinoresinol diglucoside,682.7,C32H42O16,"InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,ZJSJQWDXAYNLNS-FUPWJLLWSA-N,5,-1.3,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
174052,N-Hydroxytyrosine,197.19,C9H11NO4,"InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)NO)O,CNIUEVQJABPUIJ-QMMMGPOBSA-N,4,-1.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
174076,1-Ethyl-3-methylimidazolium,111.17,C6H11N2,"InChI=1S/C6H11N2/c1-3-8-5-4-7(2)6-8/h4-6H,3H2,1-2H3/q+1",CCN1C=C[N+](=C1)C,NJMWOUFKYKNWDW-UHFFFAOYSA-N,4,0.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
174159,CID 174159,602.8,C38H50O6,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1",CC(=CC[C@@H]1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C,DTTONLKLWRTCAB-SMDXAGPFSA-N,6,10.3,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,203,NA,271,68,NA,3,8
174174,Atropine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?",CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,RKUNBYITZUJHSG-PJPHBNEVSA-N,16,1.8,125,25,6,42,3,41,35,1,4831,966,232,1623,116,1584,1353,39,8,278
174706,Araguspongin B,476.7,C29H52N2O3,"InChI=1S/C29H52N2O3/c1-23-22-31-19-10-13-24-12-6-2-3-7-14-25-16-21-30-20-11-18-29(32,28(30)33-25)17-9-5-4-8-15-26(23)34-27(24)31/h23-28,32H,2-22H2,1H3",CC1CN2CCCC3C2OC1CCCCCCC4(CCCN5C4OC(CCCCCC3)CC5)O,VJEURJNEIZLTJG-UHFFFAOYSA-N,5,6.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
174812,Butoxypentachlorobenzene,322.4,C10H9Cl5O,"InChI=1S/C10H9Cl5O/c1-2-3-4-16-10-8(14)6(12)5(11)7(13)9(10)15/h2-4H2,1H3",CCCCOC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,WZEKHHYDVVXEED-UHFFFAOYSA-N,5,6.3,2,NA,NA,NA,NA,2,NA,NA,175,NA,NA,NA,NA,175,NA,NA,2,4
174880,Lactupicrin,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1",CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO,UMVSOHBRAQTGQI-XGARDCMYSA-N,5,1.1,2,2,NA,NA,NA,2,NA,NA,166,166,NA,NA,NA,166,NA,NA,3,6
175542,Docosahexaenoicacid(DHA),328.5,C22H32O2,"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3,(H,23,24)",CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)O,DVSZKTAMJJTWFG-UHFFFAOYSA-N,3,8.1,2,NA,NA,1,NA,NA,NA,NA,155,NA,NA,77,NA,NA,NA,NA,2,3
175805,Ropivacaine,274.4,C17H26N2O,"InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1",CCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C,ZKMNUMMKYBVTFN-HNNXBMFYSA-N,13,2.9,1,2,NA,NA,NA,4,NA,NA,47,94,NA,NA,NA,188,NA,NA,3,7
175915,"(2R,4S)-6-Fluoro-2-methylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione",250.23,C12H11FN2O3,"InChI=1S/C12H11FN2O3/c1-6-5-12(10(16)14-11(17)15-12)8-4-7(13)2-3-9(8)18-6/h2-4,6H,5H2,1H3,(H2,14,15,16,17)/t6-,12+/m1/s1",C[C@@H]1C[C@]2(C3=C(O1)C=CC(=C3)F)C(=O)NC(=O)N2,SEAQTHCVAGBRFY-INWYIAFRSA-N,5,1.1,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,NA,NA,NA,NA,NA,2,2
175998,"2-(Hydroxymethyl)-6-sulfanyloxane-3,4,5-triol",196.22,C6H12O5S,"InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2",C(C1C(C(C(C(O1)S)O)O)O)O,JUSMHIGDXPKSID-UHFFFAOYSA-N,4,-1.6,1,NA,NA,NA,NA,3,1,NA,61,NA,NA,NA,NA,183,61,NA,3,5
176044,3-O-Methyl-6-fluoro-dopa,228.21,C10H12FNO4,"InChI=1S/C10H12FNO4/c1-16-9-3-5(2-7(12)10(14)15)6(11)4-8(9)13/h3-4,7,13H,2,12H2,1H3,(H,14,15)/t7-/m0/s1/i11-1",COC1=C(C=C(C(=C1)C[C@@H](C(=O)O)N)[18F])O,KSSIQLKAPFWBCQ-HNQUSOLQSA-N,4,-1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
176077,Migalastat,163.17,C6H13NO4,"InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1",C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O,LXBIFEVIBLOUGU-DPYQTVNSSA-N,13,-2.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,274,NA,NA,1,4
176096,Dendrophenol,304.34,C17H20O5,"InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3",COC1=CC(=CC(=C1O)OC)CCC2=CC(=C(C=C2)O)OC,YTRAYUIKLRABOQ-UHFFFAOYSA-N,8,2.7,4,1,NA,1,NA,2,NA,NA,312,78,NA,78,NA,156,NA,NA,4,8
176102,"N-(2,4-Dinitrophenyl)-5-methoxytryptamine",356.33,C17H16N4O5,"InChI=1S/C17H16N4O5/c1-26-13-3-5-15-14(9-13)11(10-19-15)6-7-18-16-4-2-12(20(22)23)8-17(16)21(24)25/h2-5,8-10,18-19H,6-7H2,1H3",COC1=CC2=C(C=C1)NC=C2CCNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-],ODQMCTXUHFTMIE-UHFFFAOYSA-N,4,4.2,NA,NA,NA,5,NA,1,3,NA,NA,NA,NA,430,NA,86,258,NA,3,9
176155,4-(4-Fluorophenyl)-2-(4-methylsulfinylphenyl)-5-(4-pyridyl)-1H-imidazole,377.4,C21H16FN3OS,"InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)",CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F,CDMGBJANTYXAIV-UHFFFAOYSA-N,11,3.2,43,4,6,46,NA,113,2,1,1959,182,273,2095,NA,5147,91,46,7,215
176157,"5-Chloro-4-N-(cyclopropylmethyl)-2-methyl-4-N-propyl-6-N-(2,4,6-trichlorophenyl)pyrimidine-4,6-diamine",434.2,C18H20Cl4N4,"InChI=1S/C18H20Cl4N4/c1-3-6-26(9-11-4-5-11)18-15(22)17(23-10(2)24-18)25-16-13(20)7-12(19)8-14(16)21/h7-8,11H,3-6,9H2,1-2H3,(H,23,24,25)",CCCN(CC1CC1)C2=NC(=NC(=C2Cl)NC3=C(C=C(C=C3Cl)Cl)Cl)C,KNADXBVKFAUMCR-UHFFFAOYSA-N,9,7.1,1,NA,NA,1,NA,2,NA,NA,74,NA,NA,74,NA,149,NA,NA,3,4
176158,"3-(2,4-Dichlorophenyl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione",371.2,C19H12Cl2N2O2,"InChI=1S/C19H12Cl2N2O2/c1-23-9-13(11-4-2-3-5-15(11)23)17-16(18(24)22-19(17)25)12-7-6-10(20)8-14(12)21/h2-9H,1H3,(H,22,24,25)",CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=C(C=C(C=C4)Cl)Cl,JCSGFHVFHSKIJH-UHFFFAOYSA-N,10,3.9,20,1,2,6,NA,21,1,NA,1230,61,123,369,NA,1291,61,NA,6,51
176265,Gacyclidine,263.4,C16H25NS,"InChI=1S/C16H25NS/c1-14-8-3-4-10-16(14,15-9-7-13-18-15)17-11-5-2-6-12-17/h7,9,13-14H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1",C[C@H]1CCCC[C@@]1(C2=CC=CS2)N3CCCCC3,DKFAAPPUYWQKKF-GOEBONIOSA-N,6,4.4,1,NA,NA,1,NA,2,NA,NA,79,NA,NA,79,NA,158,NA,NA,3,4
176407,"4-(2-((7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino)ethyl)phenol",337.34,C16H15N7O2,"InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)",C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N,PWTBZOIUWZOPFT-UHFFFAOYSA-N,10,2.2,4,2,2,28,NA,24,4,NA,248,124,124,1735,NA,1487,248,NA,6,64
176408,"2-(Furan-2-yl)-7-phenethyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine",345.4,C18H15N7O,"InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)",C1=CC=C(C=C1)CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5,UTLPKQYUXOEJIL-UHFFFAOYSA-N,11,2.4,9,NA,11,55,1,35,7,NA,571,NA,698,3491,63,2222,444,NA,6,118
176870,Erlotinib,393.4,C22H23N3O4,"InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)",COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,AAKJLRGGTJKAMG-UHFFFAOYSA-N,16,3.3,1,NA,NA,NA,NA,3,NA,NA,44,NA,NA,NA,NA,133,NA,NA,2,4
176873,Cilengitide,588.7,C27H40N8O7,"InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1",CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N,AMLYAMJWYAIXIA-VWNVYAMZSA-N,12,-1,2,NA,NA,1,NA,NA,NA,NA,130,NA,NA,65,NA,NA,NA,NA,2,3
176876,Adrogolide,399.5,C22H25NO4S,"InChI=1S/C22H25NO4S/c1-4-5-15-9-17-21(28-15)11-23-18-7-6-14-8-19(26-12(2)24)20(27-13(3)25)10-16(14)22(17)18/h8-10,18,22-23H,4-7,11H2,1-3H3/t18-,22+/m1/s1",CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)OC(=O)C)OC(=O)C,KTEBZVJGMARTOQ-GCJKJVERSA-N,5,3.6,NA,NA,NA,7,NA,NA,NA,NA,NA,NA,NA,593,NA,NA,NA,NA,1,7
176918,Heminigerone,286.28,C16H14O5,"InChI=1S/C16H14O5/c1-8-4-11(17)15-13(21-8)6-9-5-10(19-2)7-12(20-3)14(9)16(15)18/h4-7,18H,1-3H3",CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC)O,HFPQKJMLIONCGP-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
176920,4'-Methyl-epigallocatechin,320.29,C16H16O7,"InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1",COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O,ITDYPNOEEHONAH-UKRRQHHQSA-N,8,0.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
177014,Corynoline,367.4,C21H21NO5,"InChI=1S/C21H21NO5/c1-21-14-3-4-15-19(27-10-24-15)13(14)8-22(2)20(21)12-7-17-16(25-9-26-17)5-11(12)6-18(21)23/h3-5,7,18,20,23H,6,8-10H2,1-2H3/t18-,20+,21-/m0/s1",C[C@]12[C@H](CC3=CC4=C(C=C3[C@H]1N(CC5=C2C=CC6=C5OCO6)C)OCO4)O,IQUGPRHKZNCHGC-TYPHKJRUSA-N,8,2.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
177015,Acetylcorynoline,409.4,C23H23NO6,"InChI=1S/C23H23NO6/c1-12(25)30-20-7-13-6-18-19(28-10-27-18)8-14(13)22-23(20,2)16-4-5-17-21(29-11-26-17)15(16)9-24(22)3/h4-6,8,20,22H,7,9-11H2,1-3H3/t20-,22+,23-/m0/s1",CC(=O)O[C@H]1CC2=CC3=C(C=C2[C@@H]4[C@]1(C5=C(CN4C)C6=C(C=C5)OCO6)C)OCO3,PUHCFWFODBLSAP-WWNPGLIZSA-N,7,3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
177063,"[1,1'-Biphenyl]-2,2',3,3'-tetrol",218.2,C12H10O4,"InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H",C1=CC(=C(C(=C1)O)O)C2=C(C(=CC=C2)O)O,AIEZFWSIZQLXEG-UHFFFAOYSA-N,6,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
177120,L-(+)-2-Amino-3-phosphonopropionic acid,169.07,C3H8NO5P,"InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)P(=O)(O)O,LBTABPSJONFLPO-REOHCLBHSA-N,7,-5.2,3,NA,NA,NA,NA,4,NA,NA,214,NA,NA,NA,NA,286,NA,NA,2,7
177233,"2,8-Dimethyl-3-methylidene-1-oxa-8-azaspiro[4.5]decane",181.27,C11H19NO,"InChI=1S/C11H19NO/c1-9-8-11(13-10(9)2)4-6-12(3)7-5-11/h10H,1,4-8H2,2-3H3",CC1C(=C)CC2(O1)CCN(CC2)C,HDTOQYUZMCNTBZ-UHFFFAOYSA-N,6,1.2,1,2,NA,NA,NA,NA,NA,NA,87,173,NA,NA,NA,NA,NA,NA,2,3
177238,"4-[2-[5,5-Dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoic acid",392.5,C28H24O2,"InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)",CC1=CC=C(C=C1)C2=CCC(C3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C,NCEQLLNVRRTCKJ-UHFFFAOYSA-N,8,7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
177491,L-Homocysteic acid,183.19,C4H9NO5S,"InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m0/s1",C(CS(=O)(=O)O)[C@@H](C(=O)O)N,VBOQYPQEPHKASR-VKHMYHEASA-N,8,-3.6,19,5,11,4,NA,16,NA,NA,1282,337,742,270,NA,1080,NA,NA,5,55
177511,"1-Benzyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline",255.31,C16H17NO2,"InChI=1S/C16H17NO2/c18-15-9-12-6-7-17-14(13(12)10-16(15)19)8-11-4-2-1-3-5-11/h1-5,9-10,14,17-19H,6-8H2",C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=CC=C3,GGGSEBXTKMTNBW-UHFFFAOYSA-N,7,2.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
177578,"6,7-Dimethoxyisoquinoline",189.21,C11H11NO2,"InChI=1S/C11H11NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h3-7H,1-2H3",COC1=C(C=C2C=NC=CC2=C1)OC,JAJVYESKUNMYPN-UHFFFAOYSA-N,6,2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
177603,Barrigenol A1,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)23(34)24(35)30(18,16-31)22(33)15-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19?,20-,21+,22+,23+,24-,27+,28-,29+,30-/m1/s1",C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@@H]4CC(C[C@@H]5O)(C)C)CO)O)O)C)C)(C)C)O,MBKUYULYIBPFSF-RIQJFFIGSA-N,4,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
177990,Antalarmin,378.6,C24H34N4,"InChI=1S/C24H34N4/c1-9-11-12-27(10-2)23-21-18(6)19(7)28(24(21)26-20(8)25-23)22-16(4)13-15(3)14-17(22)5/h13-14H,9-12H2,1-8H3",CCCCN(CC)C1=NC(=NC2=C1C(=C(N2C3=C(C=C(C=C3C)C)C)C)C)C,IXPROWGEHNVJOY-UHFFFAOYSA-N,9,6.6,2,NA,NA,NA,NA,3,NA,NA,134,NA,NA,NA,NA,201,NA,NA,2,5
178024,Ibutamoren,528.7,C27H36N4O5S,"InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1",CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N,UMUPQWIGCOZEOY-JOCHJYFZSA-N,12,1.3,3,1,NA,NA,NA,1,NA,NA,227,76,NA,NA,NA,80,NA,NA,3,5
178030,Alvameline,193.25,C9H15N5,"InChI=1S/C9H15N5/c1-3-14-11-9(10-12-14)8-5-4-6-13(2)7-8/h5H,3-4,6-7H2,1-2H3",CCN1N=C(N=N1)C2=CCCN(C2)C,RNMOMKCRCIRYCZ-UHFFFAOYSA-N,9,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
178032,(3R)-N-Methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide,193.25,C10H15N3O,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/t9-/m0/s1",CON=C(C#N)[C@H]1CN2CCC1CC2,IQWCBYSUUOFOMF-VIFPVBQESA-N,4,1,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
178052,Pozanicline,192.26,C11H16N2O,"InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1",CC1=C(C=CC=N1)OC[C@@H]2CCCN2,YRVIKLBSVVNSHF-JTQLQIEISA-N,12,1.3,4,NA,NA,2,NA,NA,2,NA,319,NA,NA,159,NA,NA,159,NA,3,8
178060,(S)-N-Benzyl-2-((S)-2-(2-hydroxyacetyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxamide,359.4,C19H25N3O4,"InChI=1S/C19H25N3O4/c23-13-17(24)15-8-4-10-21(15)18(25)16-9-5-11-22(16)19(26)20-12-14-6-2-1-3-7-14/h1-3,6-7,15-16,23H,4-5,8-13H2,(H,20,26)/t15-,16-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)NCC3=CC=CC=C3)C(=O)CO,ICULFJDHZQTNRB-HOTGVXAUSA-N,9,0.7,2,NA,NA,1,NA,2,NA,NA,169,NA,NA,85,NA,169,NA,NA,3,5
178096,2-(Aminomethyl)aniline,122.17,C7H10N2,"InChI=1S/C7H10N2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5,8-9H2",C1=CC=C(C(=C1)CN)N,GVOYKJPMUUJXBS-UHFFFAOYSA-N,5,0.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
178115,N-(2-(1-Azabicyclo(3.3.0)octan-5-yl)ethyl)-2-nitroaniline,275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c19-18(20)14-6-2-1-5-13(14)16-10-9-15-7-3-11-17(15)12-4-8-15/h1-2,5-6,16H,3-4,7-12H2",C1CC2(CCCN2C1)CCNC3=CC=CC=C3[N+](=O)[O-],AHHCXLBOXUCBRJ-UHFFFAOYSA-N,7,3.5,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
178132,Alnespirone,442.6,C26H38N2O4,"InChI=1S/C26H38N2O4/c1-3-13-27(20-16-21-22(31-2)9-8-10-23(21)32-19-20)14-6-7-15-28-24(29)17-26(18-25(28)30)11-4-5-12-26/h8-10,20H,3-7,11-19H2,1-2H3/t20-/m0/s1",CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]3CC4=C(C=CC=C4OC)OC3,DLLULNTXJPATBC-FQEVSTJZSA-N,6,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
178368,1-Aminopropylphosphonic acid,139.09,C3H10NO3P,"InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)",CCC(N)P(=O)(O)O,DELJNDWGTWHHFA-UHFFFAOYSA-N,9,-3.8,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
179336,"(1R,4S,5R,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11?,12+,13-,14-,15-/m1/s1",C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-FTRRWEDQSA-N,11,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
179337,Arzoxifene,475.6,C28H29NO4S,"InChI=1S/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3",COC1=CC=C(C=C1)C2=C(C3=C(S2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5,MCGDSOGUHLTADD-UHFFFAOYSA-N,12,6.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
179344,Eslicarbazepine acetate,296.32,C17H16N2O3,"InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1",CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N,QIALRBLEEWJACW-INIZCTEOSA-N,14,2,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
179394,(2S)-2-Amino-4-phosphonobutanoic acid,183.1,C4H10NO5P,"InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1",C(CP(=O)(O)O)[C@@H](C(=O)O)N,DDOQBQRIEWHWBT-VKHMYHEASA-N,9,-5.5,1,NA,2,18,1,11,8,NA,65,NA,129,1165,65,712,518,NA,6,41
179537,"4,5-Dihydroxytryptamine",192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c11-4-3-6-5-12-7-1-2-8(13)10(14)9(6)7/h1-2,5,12-14H,3-4,11H2",C1=CC(=C(C2=C1NC=C2CCN)O)O,HKPREGWFNPFQEA-UHFFFAOYSA-N,3,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
179547,Dialuric acid,144.09,C4H4N2O4,"InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)",C1(C(=O)NC(=O)NC1=O)O,BVEWMNTVZPFPQI-UHFFFAOYSA-N,6,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
179651,Limonin,470.5,C26H30O8,"InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1",C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C,KBDSLGBFQAGHBE-MSGMIQHVSA-N,11,1.8,3,NA,NA,NA,NA,3,NA,NA,206,NA,NA,NA,NA,206,NA,NA,2,6
179744,"[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate",770.7,C35H46O19,"InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O,YMWRMAOPKNYHMZ-UHFFFAOYSA-N,3,-1.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
179841,"Pyridine, 1,2,3,6-tetrahydro-1-methyl-4-(2-(trifluoromethyl)phenyl)-",241.25,C13H14F3N,"InChI=1S/C13H14F3N/c1-17-8-6-10(7-9-17)11-4-2-3-5-12(11)13(14,15)16/h2-6H,7-9H2,1H3",CN1CCC(=CC1)C2=CC=CC=C2C(F)(F)F,PIBQWNKYAGXQHF-UHFFFAOYSA-N,5,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
179849,"9-Amino-1,2,3,4-tetrahydroacridin-2-ol",214.26,C13H14N2O,"InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-6-5-8(16)7-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)",C1CC2=NC3=CC=CC=C3C(=C2CC1O)N,PYCYYSWVRAEADT-UHFFFAOYSA-N,8,1.6,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
179850,"9-Amino-1,2,3,4-tetrahydroacridin-4-ol",214.26,C13H14N2O,"InChI=1S/C13H14N2O/c14-12-8-4-1-2-6-10(8)15-13-9(12)5-3-7-11(13)16/h1-2,4,6,11,16H,3,5,7H2,(H2,14,15)",C1CC(C2=NC3=CC=CC=C3C(=C2C1)N)O,BISIFJGUTDFVFR-UHFFFAOYSA-N,8,1.4,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
180081,Dizocilpine,221.3,C16H15N,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1",C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24,LBOJYSIDWZQNJS-CVEARBPZSA-N,14,2.8,192,57,45,154,5,420,62,1,8431,2503,1976,6763,220,18444,2723,44,8,936
180094,"Pyridin-1-ium, 4-(2-ethylphenyl)-1-methyl-",198.28,C14H16N,"InChI=1S/C14H16N/c1-3-12-6-4-5-7-14(12)13-8-10-15(2)11-9-13/h4-11H,3H2,1-2H3/q+1",CCC1=CC=CC=C1C2=CC=[N+](C=C2)C,MMVQCHOGFVPPEZ-UHFFFAOYSA-N,3,3.4,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,1,2
180446,Tilifodiolide,336.3,C20H16O5,"InChI=1S/C20H16O5/c21-19-14(6-8-24-19)12-2-1-11-3-4-15-17(16(11)9-12)18(25-20(15)22)13-5-7-23-10-13/h3-7,10,12,18H,1-2,8-9H2/t12-,18-/m0/s1",C1CC2=C(C[C@H]1C3=CCOC3=O)C4=C(C=C2)C(=O)O[C@H]4C5=COC=C5,GBTJKEKFEUNDHY-SGTLLEGYSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
180453,"[16-[3-[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate",1313.5,C60H96O29S,"InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45(31(64)23-78-51)85-52-43(71)46(76-10)38(66)33(21-61)82-52/h13,25-26,28,30-54,61,63-71H,11-12,14-24H2,1-10H3,(H,73,74,75)",CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CCCC(C)C)C)OS(=O)(=O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)OC)O)O,UHKUFLHMYURPLP-UHFFFAOYSA-N,0,-0.5,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
180496,Noopept,318.4,C17H22N2O4,"InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1",CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC2=CC=CC=C2,PJNSMUBMSNAEEN-AWEZNQCLSA-N,7,1.5,7,2,NA,1,NA,10,NA,NA,513,147,NA,73,NA,733,NA,NA,4,20
180538,"(2S,3R,4S,5S,6R)-2-[[(4Ar,7S,7aS)-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",332.35,C15H24O8,"InChI=1S/C15H24O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h3,5,7-14,16-20H,2,4,6H2,1H3/t7-,8-,9-,10-,11+,12-,13?,14+,15+/m1/s1",C[C@@]1(CC[C@H]2[C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,BBBYCKMTZMMVAZ-LDADUKJHSA-N,4,-1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
180714,2-(6-Bromo-1H-indol-3-yl)ethanamine,239.11,C10H11BrN2,"InChI=1S/C10H11BrN2/c11-8-1-2-9-7(3-4-12)6-13-10(9)5-8/h1-2,5-6,13H,3-4,12H2",C1=CC2=C(C=C1Br)NC=C2CCN,JMJWBINWUCHDRO-UHFFFAOYSA-N,5,2.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
180882,"3-(2-Aminoethyl)-1H-indole-4,5,7-triol",208.21,C10H12N2O3,"InChI=1S/C10H12N2O3/c11-2-1-5-4-12-9-6(13)3-7(14)10(15)8(5)9/h3-4,12-15H,1-2,11H2",C1=C(C2=C(C(=CN2)CCN)C(=C1O)O)O,AKHSJVWULQDHPQ-UHFFFAOYSA-N,3,0.3,1,NA,NA,NA,NA,2,NA,NA,96,NA,NA,NA,NA,191,NA,NA,2,3
181121,Bocconoline,379.4,C22H21NO5,"InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3",CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO,GKBDCSXIKLSKMH-UHFFFAOYSA-N,4,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
181132,"3,4',5-Trihydroxy-7-methoxyflavanone",302.28,C16H14O6,"InChI=1S/C16H14O6/c1-21-10-6-11(18)13-12(7-10)22-16(15(20)14(13)19)8-2-4-9(17)5-3-8/h2-7,15-18,20H,1H3/t15-,16+/m0/s1",COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)O,LZLGHWHSUZVUFZ-JKSUJKDBSA-N,4,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
181193,Dichamanetin,468.5,C29H24O6,"InChI=1S/C29H24O6/c30-22-12-6-4-10-18(22)14-20-27(33)21(15-19-11-5-7-13-23(19)31)29-26(28(20)34)24(32)16-25(35-29)17-8-2-1-3-9-17/h1-13,25,30-31,33-34H,14-16H2/t25-/m0/s1",C1[C@H](OC2=C(C(=C(C(=C2C1=O)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O)C5=CC=CC=C5,WBZSDBHJYZORRP-VWLOTQADSA-N,6,5.9,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
181201,"Phenyl, 4-amino-",92.12,C6H6N,"InChI=1S/C6H6N/c7-6-4-2-1-3-5-6/h2-5H,7H2",C1=CC(=CC=[C]1)N,UKJLNMAFNRKWGR-UHFFFAOYSA-N,4,0.9,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
181428,N-(4-Acetyl-1-piperazinyl)-4-fluorobenzamide,265.28,C13H16FN3O2,"InChI=1S/C13H16FN3O2/c1-10(18)16-6-8-17(9-7-16)15-13(19)11-2-4-12(14)5-3-11/h2-5H,6-9H2,1H3,(H,15,19)",CC(=O)N1CCN(CC1)NC(=O)C2=CC=C(C=C2)F,XTOKQKWTUYYVAO-UHFFFAOYSA-N,7,0.8,4,9,NA,NA,NA,NA,NA,NA,333,748,NA,NA,NA,NA,NA,NA,2,13
181508,"2,5-Dioxopyrrolidin-1-yl acrylate",169.13,C7H7NO4,"InChI=1S/C7H7NO4/c1-2-7(11)12-8-5(9)3-4-6(8)10/h2H,1,3-4H2",C=CC(=O)ON1C(=O)CCC1=O,YXMISKNUHHOXFT-UHFFFAOYSA-N,5,-0.2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
181580,beta-Atlantone,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3/t14-/m0/s1",CC1=CC[C@@H](CC1)C(=C)CC(=O)C=C(C)C,LRDZCBICVMXPBB-AWEZNQCLSA-N,4,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
181611,"(4s,7r)-7-(Heptanoyloxy)-4-Hydroxy-N,N,N-Trimethyl-10-Oxo-3,5,9-Trioxa-4-Phosphahexadecan-1-Aminium 4-Oxide",482.6,C22H45NO8P,"InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/p+1/t20-/m1/s1",CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC,RBFSPQDASPEAID-HXUWFJFHSA-O,4,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
181620,Chromone-3-carboxylic acid,190.15,C10H6O4,"InChI=1S/C10H6O4/c11-9-6-3-1-2-4-8(6)14-5-7(9)10(12)13/h1-5H,(H,12,13)",C1=CC=C2C(=C1)C(=O)C(=CO2)C(=O)O,PCIITXGDSHXTSN-UHFFFAOYSA-N,9,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
181700,"5-Heptadecylbenzene-1,3-diol",348.6,C23H40O2,"InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3",CCCCCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O,BBGNINPPDHJETF-UHFFFAOYSA-N,9,10.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
181880,Carbonoperoxoic acid,78.02,CH2O4,"InChI=1S/CH2O4/c2-1(3)5-4/h4H,(H,2,3)",C(=O)(O)OO,MMCOUVMKNAHQOY-UHFFFAOYSA-N,5,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
181976,3-Hydroxyglutaric acid,148.11,C5H8O5,"InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)",C(C(CC(=O)O)O)C(=O)O,ZQHYXNSQOIDNTL-UHFFFAOYSA-N,10,-1.4,2,4,1,NA,NA,14,NA,NA,139,277,69,NA,NA,971,NA,NA,4,21
182000,Dalpanol,412.4,C23H24O7,"InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m1/s1",CC(C)([C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O,UJRXJHPYROZVGI-AQNXPRMDSA-N,7,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
182082,"3-Ethyl-1,3-benzothiazol-3-ium",164.25,C9H10NS,"InChI=1S/C9H10NS/c1-2-10-7-11-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3/q+1",CC[N+]1=CSC2=CC=CC=C21,QGSALMLCNHOVOE-UHFFFAOYSA-N,2,2.8,NA,1,NA,NA,NA,1,NA,NA,NA,96,NA,NA,NA,96,NA,NA,2,2
182137,Esketamine,237.72,C13H16ClNO,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m0/s1",CN[C@@]1(CCCCC1=O)C2=CC=CC=C2Cl,YQEZLKZALYSWHR-ZDUSSCGKSA-N,14,2.2,3,2,NA,4,NA,2,NA,NA,181,121,NA,242,NA,121,NA,NA,4,11
182199,Arnicolide D,332.4,C19H24O5,"InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,10-13,15-16H,1,8H2,2-5H3/t10-,11+,12+,13-,15-,16+,19+/m1/s1",C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C(=C)C,NZESEVTYUVXOTC-APDQSUQKSA-N,6,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
182237,(3R)-beta-Cryptoxanthin,552.9,C40H56O,"InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3",CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C,DMASLKHVQRHNES-UHFFFAOYSA-N,4,12.3,1,1,NA,1,NA,2,NA,NA,70,70,NA,70,NA,139,NA,NA,4,5
182278,Kobusin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1",COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-VUEDXXQZSA-N,7,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
182475,3-Ethoxychromen-2-one,190.19,C11H10O3,"InChI=1S/C11H10O3/c1-2-13-10-7-8-5-3-4-6-9(8)14-11(10)12/h3-7H,2H2,1H3",CCOC1=CC2=CC=CC=C2OC1=O,PPGXDBJURPEKDZ-UHFFFAOYSA-N,4,2.5,2,NA,NA,1,NA,NA,NA,NA,135,NA,NA,67,NA,NA,NA,NA,2,3
182576,"2-(4-Chloro-5-propoxy-1H-indol-3-yl)-N,N-dimethylethanamine",280.79,C15H21ClN2O,"InChI=1S/C15H21ClN2O/c1-4-9-19-13-6-5-12-14(15(13)16)11(10-17-12)7-8-18(2)3/h5-6,10,17H,4,7-9H2,1-3H3",CCCOC1=C(C2=C(C=C1)NC=C2CCN(C)C)Cl,ZIPJVGUAJOTWMP-UHFFFAOYSA-N,4,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
182678,"[(12S,15R,16R)-14,14-Dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate",392.4,C23H20O6,"InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m1/s1",CC(=O)O[C@@H]1[C@@H]2[C@@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C,XTIQPKJOGKMOSY-FCEUIQTBSA-N,3,3.3,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
182689,"4H-1-Benzopyran-4-one, 8alpha-L-arabinopyranosyl-6beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-",564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26+/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MMDUKUSNQNWVET-WMRYYKKOSA-N,3,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
182951,Pyraflufen-ethyl,413.2,C15H13Cl2F3N2O4,"InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3",CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl,APTZNLHMIGJTEW-UHFFFAOYSA-N,15,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
182979,Viniferol D,680.7,C42H32O9,"InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H",C1=CC(=CC=C1C2C(C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O,QDEHKEFWCRAFDN-UHFFFAOYSA-N,3,6.8,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
182999,Ampelopsin A,470.5,C28H22O7,"InChI=1S/C28H22O7/c29-15-5-1-13(2-6-15)23-24-19(9-17(31)11-21(24)33)26-25-20(27(23)34)10-18(32)12-22(25)35-28(26)14-3-7-16(30)8-4-14/h1-12,23,26-34H/t23-,26-,27-,28+/m0/s1",C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O)O,LHUHHURKGTUZHU-QWMXJGQVSA-N,5,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
183088,(6S)-6-Hydroxyhyoscyamine,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1",CN1[C@@H]2C[C@@H](C[C@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-LEOABGAYSA-N,7,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
183351,(S)-(-)-3-Amino-1-hydroxypyrrolidin-2-one,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2/t3-/m0/s1",C1CN(C(=O)[C@H]1N)O,HCKUBNLZMKAEIN-VKHMYHEASA-N,6,-1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
183613,Annonareticin,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34?,35+,36+/m0/s1",CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CCC(O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-DACSEHCNSA-N,4,9.7,NA,1,NA,NA,NA,1,2,NA,NA,78,NA,NA,NA,78,155,NA,3,4
183757,"3,3'-Biplumbagin",374.3,C22H14O6,"InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3",CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C,WZPJBVWIDHOZAY-UHFFFAOYSA-N,4,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
183782,1-(4-Amino-5-chloro-2-methoxyphenyl)-3-(1-butyl-4-piperidinyl)-1-propanone,352.9,C19H29ClN2O2,"InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3",CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl,JBHLYIVFFLNISJ-UHFFFAOYSA-N,8,3.8,7,NA,NA,NA,NA,NA,NA,NA,549,NA,NA,NA,NA,NA,NA,NA,1,7
183790,TAK-779 cation,495.7,C33H39N2O2,"InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1",CC1=CC=C(C=C1)C2=CC3=C(CCCC(=C3)C(=O)NC4=CC=C(C=C4)C[N+](C)(C)C5CCOCC5)C=C2,XNHZXMPLVSJQFK-UHFFFAOYSA-O,6,6.4,NA,2,NA,NA,NA,1,NA,NA,NA,143,NA,NA,NA,72,NA,NA,2,3
183798,"Carbamic acid, ((1S)-1-(((1-ethyl-3-((3-(4-morpholinyl)propyl)amino)-2,3-dioxopropyl)amino)carbonyl)-3-methylbutyl)-, phenylmethyl ester",504.6,C26H40N4O6,"InChI=1S/C26H40N4O6/c1-4-21(23(31)25(33)27-11-8-12-30-13-15-35-16-14-30)28-24(32)22(17-19(2)3)29-26(34)36-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-22H,4,8,11-18H2,1-3H3,(H,27,33)(H,28,32)(H,29,34)/t21?,22-/m0/s1",CCC(C(=O)C(=O)NCCCN1CCOCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCC2=CC=CC=C2,TZVQRMYLYQNBOA-KEKNWZKVSA-N,7,2.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,256,NA,NA,1,3
183814,11-Hydroxyyohimbine,370.4,C21H26N2O4,"InChI=1S/C21H26N2O4/c1-27-21(26)19-15-9-17-20-14(13-4-3-12(24)8-16(13)22-20)6-7-23(17)10-11(15)2-5-18(19)25/h3-4,8,11,15,17-19,22,24-25H,2,5-7,9-10H2,1H3/t11-,15-,17-,18-,19+/m0/s1",COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=C(N4)C=C(C=C5)O)O,MIUYYRGOYGWVDO-JHZUCGOESA-N,4,2.6,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
184644,Dapta,856.9,C35H56N10O15,"InChI=1S/C35H56N10O15/c1-13(36)29(54)41-22(12-46)32(57)43-26(16(4)49)34(59)45-27(17(5)50)35(60)44-25(15(3)48)33(58)40-21(11-23(37)52)30(55)39-20(10-18-6-8-19(51)9-7-18)31(56)42-24(14(2)47)28(38)53/h6-9,13-17,20-22,24-27,46-51H,10-12,36H2,1-5H3,(H2,37,52)(H2,38,53)(H,39,55)(H,40,58)(H,41,54)(H,42,56)(H,43,57)(H,44,60)(H,45,59)/t13-,14-,15-,16-,17-,20+,21+,22+,24+,25+,26+,27+/m1/s1",C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@@H](C)N)O,AKWRNBWMGFUAMF-ZESMOPTKSA-N,6,-6.9,1,1,NA,NA,NA,1,NA,NA,76,76,NA,NA,NA,76,NA,NA,3,3
184721,"Pyridinium, 4-(4-methoxyphenyl)-1-methyl-",200.26,C13H14NO,"InChI=1S/C13H14NO/c1-14-9-7-12(8-10-14)11-3-5-13(15-2)6-4-11/h3-10H,1-2H3/q+1",C[N+]1=CC=C(C=C1)C2=CC=C(C=C2)OC,MFWLGFBFWGSJHU-UHFFFAOYSA-N,3,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
184773,N-Chlorophenylalanine,199.63,C9H10ClNO2,"InChI=1S/C9H10ClNO2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/t8-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NCl,XCKUCSJNPYTMAE-QMMMGPOBSA-N,5,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
185076,"N-(4,5-Dihydro-1H-imidazol-2-yl)-5-methylquinoxalin-6-amine",227.27,C12H13N5,"InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)",CC1=C(C=CC2=NC=CN=C12)NC3=NCCN3,QZUXRMOPAGPTIY-UHFFFAOYSA-N,8,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
185465,Theasapogenol B,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O,AYDKOFQQBHRXEW-AAUPIIFFSA-N,5,4.6,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
185594,"2,3-DI-Tert-butylphenol",206.32,C14H22O,"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(15)12(10)14(4,5)6/h7-9,15H,1-6H3",CC(C)(C)C1=C(C(=CC=C1)O)C(C)(C)C,SKDGWNHUETZZCS-UHFFFAOYSA-N,4,4.9,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
185617,Scutellarin,462.4,C21H18O12,"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O,DJSISFGPUUYILV-ZFORQUDYSA-N,9,0.8,22,3,1,3,NA,23,NA,NA,1348,184,61,184,NA,1409,NA,NA,5,52
185651,11-Hydroxy-delta8-tetrahydrocannabinol,330.5,C21H30O3,"InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-12,16-17,22-23H,4-7,9-10,13H2,1-3H3/t16-,17-/m1/s1",CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)CO)O,LOUSQMWLMDHRIK-IAGOWNOFSA-N,4,4.5,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,182,NA,91,NA,NA,2,3
185654,"Cyclopent-2-ene-1,5-dione",96.08,C5H4O2,"InChI=1S/C5H4O2/c6-4-2-1-3-5(4)7/h1-2H,3H2",C1C=CC(=O)C1=O,WMNNFUMNTPIROQ-UHFFFAOYSA-N,5,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
185698,alpha-D-Mannose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-PQMKYFCFSA-N,9,-2.6,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
185776,"3-(4,8,12-Trimethyltridecyl)furan",292.5,C20H36O,"InChI=1S/C20H36O/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-16-20/h14-19H,5-13H2,1-4H3",CC(C)CCCC(C)CCCC(C)CCCC1=COC=C1,CHZUUUHGNBICAM-UHFFFAOYSA-N,4,8.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
185827,"(6S)-6-[[(5R)-5,6,7,8-Tetrahydro-6,6-dimethyl-1,3-dioxolo[4,5-g]isoquinolin-6-ium]-5alpha-yl]furo[3,4-e]-1,3-benzodioxol-8(6H)-one",382.4,C21H20NO6,"InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m1/s1",C[N+]1(CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3)C,WDIQXKYUSINZME-MOPGFXCFSA-N,0,2.6,NA,NA,1,NA,NA,2,NA,NA,NA,NA,62,NA,NA,124,NA,NA,2,3
185848,Moracin M,242.23,C14H10O4,"InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H",C1=CC2=C(C=C1O)OC(=C2)C3=CC(=CC(=C3)O)O,LHPRYOJTASOZGJ-UHFFFAOYSA-N,10,2.9,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
185859,n-[(2r)-1-Phenylpropan-2-yl]prop-2-yn-1-amine,173.25,C12H15N,"InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1",C[C@H](CC1=CC=CC=C1)NCC#C,UUFAJPMQSFXDFR-LLVKDONJSA-N,9,2.3,NA,NA,NA,12,NA,1,NA,NA,NA,NA,NA,974,NA,81,NA,NA,2,13
185904,Aurantiamide,402.5,C25H26N2O3,"InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1",C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3,KSVKECXWDNCRTM-GOTSBHOMSA-N,7,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
185909,2-(Prop-2-ynylamino)acetic acid,113.11,C5H7NO2,"InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8)",C#CCNCC(=O)O,XSJLQGMTIHCDSS-UHFFFAOYSA-N,6,-1.8,1,NA,NA,1,NA,2,NA,NA,68,NA,NA,68,NA,135,NA,NA,3,4
185915,3-(2-Naphthyl)-L-alanine,215.25,C13H13NO2,"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1",C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)O)N,JPZXHKDZASGCLU-LBPRGKRZSA-N,7,0.3,NA,1,NA,1,NA,NA,NA,NA,NA,69,NA,69,NA,NA,NA,NA,2,2
185949,"3,4-Dihydro-1H-quinoxalin-2-one",148.16,C8H8N2O,"InChI=1S/C8H8N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-4,9H,5H2,(H,10,11)",C1C(=O)NC2=CC=CC=C2N1,HYTIPJFUWHYQON-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
186004,"2,3-Bisphospho-D-glycerate",266.04,C3H8O10P2,"InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1",C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O,XOHUEYCVLUUEJJ-UWTATZPHSA-N,7,-3.7,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
186907,Aflatoxin B1,312.27,C17H12O6,"InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3/t8-,17+/m0/s1",COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1,OQIQSTLJSLGHID-WNWIJWBNSA-N,13,1.6,3,NA,NA,2,NA,8,NA,1,145,NA,NA,96,NA,386,NA,48,4,14
187287,"Docosa-2,4,6,8-tetraenoic acid",332.5,C22H36O2,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-13H2,1H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC=CC=CC(=O)O,FPRKGXIOSIUDSE-UHFFFAOYSA-N,3,8.9,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
187808,Glycitin,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1",COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,OZBAVEKZGSOMOJ-MIUGBVLSSA-N,6,0.6,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,153,NA,NA,2,3
187888,Endostatin,178.19,C9H10N2O2,"InChI=1S/C9H10N2O2/c1-11(10-13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3",CN(CC(=O)C1=CC=CC=C1)N=O,AAFYOVPTFNNVDN-UHFFFAOYSA-N,6,1.6,11,4,NA,1,NA,9,NA,NA,569,207,NA,52,NA,465,NA,NA,4,25
187909,6-Chloro-D-tryptophan,238.67,C11H11ClN2O2,"InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1",C1=CC2=C(C=C1Cl)NC=C2C[C@H](C(=O)O)N,FICLVQOYKYBXFN-SECBINFHSA-N,4,-0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
188141,alpha-Fluoromethylhistidine,187.17,C7H10FN3O2,"InChI=1S/C7H10FN3O2/c8-3-7(9,6(12)13)1-5-2-10-4-11-5/h2,4H,1,3,9H2,(H,10,11)(H,12,13)/t7-/m1/s1",C1=C(NC=N1)C[C@@](CF)(C(=O)O)N,AJFGLTPLWPTALJ-SSDOTTSWSA-N,5,-3.1,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
188316,"5-Hydroxy-7,8-dimethoxyflavone",298.29,C17H14O5,"InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3",COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)OC,IHLSBQVBFDTNTC-UHFFFAOYSA-N,9,3.3,1,1,NA,NA,NA,1,NA,NA,86,86,NA,NA,NA,86,NA,NA,3,3
188318,"1,4,7-Triazacyclononane",129.199,C6H15N3,"InChI=1S/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H2",C1CNCCNCCN1,ITWBWJFEJCHKSN-UHFFFAOYSA-N,7,-1.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
188323,Cirsimaritin,314.29,C17H14O6,"InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC,ZIIAJIWLQUVGHB-UHFFFAOYSA-N,12,2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
188448,"(1R,3S,4S,4As,8S,8aR)-8-(Hydroxymethyl)-3,4a,8-trimethyl-4-(3-methylidenepent-4-enyl)decalin-1,3-diol",322.5,C20H34O3,"InChI=1S/C20H34O3/c1-6-14(2)8-9-16-19(4)11-7-10-18(3,13-21)17(19)15(22)12-20(16,5)23/h6,15-17,21-23H,1-2,7-13H2,3-5H3/t15-,16+,17-,18-,19+,20+/m1/s1",C[C@@]1(CCC[C@@]2([C@@H]1[C@@H](C[C@]([C@H]2CCC(=C)C=C)(C)O)O)C)CO,ZKFWEINMPAYZON-FZWBFHRNSA-N,9,4.2,NA,1,NA,NA,NA,2,NA,NA,NA,89,NA,NA,NA,177,NA,NA,2,3
188614,1-Methyl-4-phenyl-2H-pyridine,171.24,C12H13N,"InChI=1S/C12H13N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-9H,10H2,1H3",CN1CC=C(C=C1)C2=CC=CC=C2,BRAJQLYTRXKQAW-UHFFFAOYSA-N,5,2.5,3,2,1,81,NA,36,35,NA,207,138,69,5581,NA,2481,2412,NA,6,158
188803,Spaglumic acid,304.25,C11H16N2O8,"InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1",CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,OPVPGKGADVGKTG-BQBZGAKWSA-N,12,-2.1,17,3,10,3,NA,25,NA,NA,1063,188,625,188,NA,1563,NA,NA,5,58
188830,Spirobrassinin,250.3,C11H10N2OS2,"InChI=1S/C11H10N2OS2/c1-15-10-12-6-11(16-10)7-4-2-3-5-8(7)13-9(11)14/h2-5H,6H2,1H3,(H,13,14)/t11-/m1/s1",CSC1=NC[C@@]2(S1)C3=CC=CC=C3NC2=O,FUHQSEOSBHASCH-LLVKDONJSA-N,4,1.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
188913,"(8S,10R,13S,14S,17R)-17-Hydroxy-13-methyl-10-[(4-methylphenyl)methyl]-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one",414.6,C29H34O2,"InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24-,25-,27-,28+,29+/m0/s1",CC#C[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43CC5=CC=C(C=C5)C)C)O,NSUUUQRFPXZFLI-FMBHSAPWSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
188914,"N-(2-(3,4-Dichlorophenyl)ethyl)-N-methyl-2-(dimethylamino)ethylamine",275.21,C13H20Cl2N2,"InChI=1S/C13H20Cl2N2/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11/h4-5,10H,6-9H2,1-3H3",CN(C)CCN(C)CCC1=CC(=C(C=C1)Cl)Cl,MGVRNMUKTZOQOW-UHFFFAOYSA-N,8,3.5,7,NA,NA,5,NA,7,1,NA,488,NA,NA,348,NA,488,70,NA,4,20
188962,4-(Aminomethyl)benzenesulfonic acid,187.22,C7H9NO3S,"InChI=1S/C7H9NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H,9,10,11)",C1=CC(=CC=C1CN)S(=O)(=O)O,WYVXAVWJOAZDID-UHFFFAOYSA-N,6,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
188987,"3-Aminopyrrolidine-2,5-dione",114.1,C4H6N2O2,"InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)",C1C(C(=O)NC1=O)N,YDNMHDRXNOHCJH-UHFFFAOYSA-N,4,-1.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
188988,N-Ethylguanidinoacetate,145.16,C5H11N3O2,"InChI=1S/C5H11N3O2/c1-2-8(5(6)7)3-4(9)10/h2-3H2,1H3,(H3,6,7)(H,9,10)",CCN(CC(=O)O)C(=N)N,DXMQZKIEVHKNTN-UHFFFAOYSA-N,4,-0.8,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
189008,Histidylleucine,268.31,C12H20N4O3,"InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N,MMFKFJORZBJVNF-UWVGGRQHSA-N,7,-2.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,1,1
189045,Cylindrin,440.7,C31H52O,"InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3/t21-,23+,24-,25-,26-,28+,29-,30-,31+/m0/s1",CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C,MRNPHCMRIQYRFU-UWAWSDATSA-N,4,9.5,6,NA,NA,1,NA,1,NA,NA,512,NA,NA,85,NA,85,NA,NA,3,8
189051,"(8S,9S,10S,11S,14R)-17-[(2R)-4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21?,22?,24+,25?,28+,29+,30+/m1/s1",C[C@H](CC(C1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-DXYWBWDESA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
189071,"(2S,4S,5R,6R)-5-Acetamido-4-hydroxy-2-(3-methoxyphenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",415.4,C18H25NO10,"InChI=1S/C18H25NO10/c1-9(21)19-14-12(22)7-18(17(25)26,29-16(14)15(24)13(23)8-20)28-11-5-3-4-10(6-11)27-2/h3-6,12-16,20,22-24H,7-8H2,1-2H3,(H,19,21)(H,25,26)/t12-,13+,14+,15+,16+,18+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC2=CC=CC(=C2)OC)O,FFQZDUPSNPAFTE-DGYIVEFISA-N,4,-1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
189141,5-Ethyl-5-phenyloxolan-2-one,190.24,C12H14O2,"InChI=1S/C12H14O2/c1-2-12(9-8-11(13)14-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3",CCC1(CCC(=O)O1)C2=CC=CC=C2,WXXZXKBYBHWQHW-UHFFFAOYSA-N,4,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
189451,Lawsoniaside,500.4,C22H28O13,"InChI=1S/C22H28O13/c23-6-12-14(26)16(28)18(30)21(33-12)32-11-5-10(25)20(9-4-2-1-3-8(9)11)35-22-19(31)17(29)15(27)13(7-24)34-22/h1-5,12-19,21-31H,6-7H2/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1",C1=CC=C2C(=C1)C(=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,MFKUFDGNYITGPN-WFRIJLMHSA-N,4,-1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
189460,"3-Aminobenzene-1,2-diol",125.13,C6H7NO2,"InChI=1S/C6H7NO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H,7H2",C1=CC(=C(C(=C1)O)O)N,MGBKJKDRMRAZKC-UHFFFAOYSA-N,6,0.5,131,53,25,500,10,240,166,10,4813,1947,919,18372,367,8818,6099,367,8,1135
189509,"(3S,4R)-3-Ethyl-4-[(3-methylimidazol-4-yl)methyl]thiolan-2-one",224.32,C11H16N2OS,"InChI=1S/C11H16N2OS/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1",CC[C@H]1[C@H](CSC1=O)CC2=CN=CN2C,JEKWFJIPBJGBJT-WPRPVWTQSA-N,7,1.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
189562,Dexnebivolol,405.4,C22H25F2NO4,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m1/s1",C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNC[C@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O,KOHIRBRYDXPAMZ-YHBROIRLSA-N,10,3,5,NA,NA,NA,NA,NA,NA,NA,284,NA,NA,NA,NA,NA,NA,NA,1,5
189723,"Methyl (4S)-6-methyl-3-(2-methylpropyl)-4-(3-nitrophenyl)-4,7-dihydrothieno[2,3-b]pyridine-5-carboxylate",386.5,C20H22N2O4S,"InChI=1S/C20H22N2O4S/c1-11(2)8-14-10-27-19-18(14)17(16(12(3)21-19)20(23)26-4)13-6-5-7-15(9-13)22(24)25/h5-7,9-11,17,21H,8H2,1-4H3/t17-/m0/s1",CC1=C([C@@H](C2=C(N1)SC=C2CC(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC,UTLPUICHKZBRCI-KRWDZBQOSA-N,4,5.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
189727,"(4Bs,8aR)-2,4b,8,8-tetramethyl-7,10-dioxo-5,6,8a,9-tetrahydrophenanthrene-3-carboxylic Acid",314.4,C19H22O4,"InChI=1S/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1",CC1=CC2=C(C=C1C(=O)O)[C@]3(CCC(=O)C([C@@H]3CC2=O)(C)C)C,WRYXIZJRAKUGEP-HNAYVOBHSA-N,3,2.9,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
189728,"(4Bs,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic Acid",300.4,C19H24O3,"InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1",CC1=CC2=C(C=C1C(=O)O)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C,GIJYIDPOODRNAM-QFBILLFUSA-N,4,4.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
189741,beta-Citryl-L-glutamic acid,321.24,C11H15NO10,"InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1",C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O,GAQNUGISBQJMKO-YFKPBYRVSA-N,5,-2.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
189821,Deflazacort,441.5,C25H31NO6,"InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1",CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C,FBHSPRKOSMHSIF-GRMWVWQJSA-N,14,2,1,1,NA,NA,NA,NA,NA,NA,62,62,NA,NA,NA,NA,NA,NA,2,2
189914,Gadobutrol,450.5,C18H34N4O9,"InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)",C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CO)C(CO)O)CC(=O)O,JZNZSKXIEDHOBD-UHFFFAOYSA-N,11,-9.8,6,10,NA,1,NA,6,NA,NA,375,626,NA,62,NA,371,NA,NA,4,23
190287,Tritiated thymidine,244.24,C10H14N2O5,"InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i13T",[3H]OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O,IQFYYKKMVGJFEH-OFKYTIFKSA-N,4,-1.2,5,NA,1,NA,NA,7,2,NA,252,NA,50,NA,NA,353,101,NA,4,15
190851,Difluoropine,401.4,C23H25F2NO3,"InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18-,19+,20+,21+/m1/s1",CN1[C@@H]2CC[C@H]1[C@@H]([C@H](C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C(=O)OC,XSYGBVSQKPLETJ-ANULTFPQSA-N,7,4.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
191018,1-(7-Indenyloxy)-3-tert-butylaminopropan-2-ol hydrochloride,261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-16(2,3)17-10-13(18)11-19-15-9-5-7-12-6-4-8-14(12)15/h4-7,9,13,17-18H,8,10-11H2,1-3H3",CC(C)(C)NCC(COC1=CC=CC2=C1CC=C2)O,CISVBKLZXIYKLZ-UHFFFAOYSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
191109,1-Oxoisoindole,131.13,C8H5NO,InChI=1S/C8H5NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-5H,C1=CC=C2C(=C1)C=NC2=O,XTBAPWCYTNCZTO-UHFFFAOYSA-N,6,1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
191751,Puterine,295.3,C18H17NO3,"InChI=1S/C18H17NO3/c1-20-13-4-2-3-10-7-12-15-11(5-6-19-12)8-14-18(22-9-21-14)17(15)16(10)13/h2-4,8,12,19H,5-7,9H2,1H3/t12-/m1/s1",COC1=CC=CC2=C1C3=C4[C@@H](C2)NCCC4=CC5=C3OCO5,VEGWTRMHBZNJFY-GFCCVEGCSA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
191841,3alpha-N-(2-Aminoethanoyl)amino-5alpha-pregnan-20-one,376.6,C23H40N2O2,"InChI=1S/C23H40N2O2/c1-14(26)18-6-7-19-17-5-4-15-12-16(25-21(27)13-24)8-10-22(15,2)20(17)9-11-23(18,19)3/h15-21,25,27H,4-13,24H2,1-3H3/t15-,16+,17-,18+,19-,20-,21?,22-,23+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(CN)O)C)C,NPLJAFVDHKIFAM-IYCCZKSRSA-N,4,3.7,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
191926,4-Methoxy-3-hydroxyphenylmandelic acid,274.27,C15H14O5,"InChI=1S/C15H14O5/c1-20-13-8-7-11(9-12(13)16)15(19,14(17)18)10-5-3-2-4-6-10/h2-9,16,19H,1H3,(H,17,18)",COC1=C(C=C(C=C1)C(C2=CC=CC=C2)(C(=O)O)O)O,OXVNFKQGKBOBKN-UHFFFAOYSA-N,3,1.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
192197,Hexestrol,270.4,C18H22O2,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+",CC[C@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O,PBBGSZCBWVPOOL-HDICACEKSA-N,16,5.2,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,201,NA,268,67,NA,3,8
192272,N-Methyltacrine,211.29,C14H16N2,"InChI=1S/C14H16N2/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2,4,6,8H,3,5,7,9H2,1H3,(H,15,16)/i1-1",[11CH3]NC1=C2CCCCC2=NC3=CC=CC=C31,OBXGPCSAPSCKID-BJUDXGSMSA-N,4,3.4,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
192590,N-alpha-Acetyllysine,188.22,C8H16N2O3,"InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)",CC(=O)NC(CCCCN)C(=O)O,VEYYWZRYIYDQJM-UHFFFAOYSA-N,6,-4.4,2,NA,NA,1,NA,2,NA,NA,154,NA,NA,77,NA,154,NA,NA,3,5
192706,Phenserine,337.4,C20H23N3O2,"InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1",C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C,PBHFNBQPZCRWQP-QUCCMNQESA-N,13,2.3,63,9,NA,4,NA,11,NA,1,4579,654,NA,291,NA,799,NA,73,5,88
192711,Cns-5161,351.9,C16H18ClN3S2,"InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)",CN(C1=CC(=CC=C1)SC)C(=NC2=C(C=CC(=C2)SC)Cl)N,JHVHEDNLONERHY-UHFFFAOYSA-N,10,4.2,1,NA,1,1,NA,1,NA,NA,90,NA,90,90,NA,90,NA,NA,4,4
192720,"3,7-Diazabicyclo[3.3.1]nonane",126.2,C7H14N2,"InChI=1S/C7H14N2/c1-6-2-8-4-7(1)5-9-3-6/h6-9H,1-5H2",C1C2CNCC1CNC2,PTPQJKANBKHDPM-UHFFFAOYSA-N,7,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
192742,"2,4-Dihydroxybutanoic acid",120.1,C4H8O4,"InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)",C(CO)C(C(=O)O)O,UFYGCFHQAXXBCF-UHFFFAOYSA-N,6,-1.2,3,NA,NA,NA,NA,1,NA,NA,252,NA,NA,NA,NA,84,NA,NA,2,4
192763,3-Hydroxy-L-valine,133.15,C5H11NO3,"InChI=1S/C5H11NO3/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1",CC(C)([C@@H](C(=O)O)N)O,LDRFQSZFVGJGGP-GSVOUGTGSA-N,5,-2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
192826,Maltotriose,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-PXXRMHSHSA-N,13,-6.9,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,137,NA,NA,2,3
192919,Delphinidin 3-rhamnoglucoside,610.5,C27H30O16,"InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,29-38H,7H2,1H3/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O,SEPNLUDAOAUVCK-LTSKFBHWSA-N,1,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
193288,"Benzo(b)1,5-naphthyridine",180.2,C12H8N2,InChI=1S/C12H8N2/c1-2-5-10-9(4-1)8-12-11(14-10)6-3-7-13-12/h1-8H,C1=CC=C2C(=C1)C=C3C(=N2)C=CC=N3,KINQZTCWWGMDOS-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
193296,Mesembrine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m1/s1",CN1CC[C@@]2([C@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC,DAHIQPJTGIHDGO-IAGOWNOFSA-N,4,2,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
193299,Eudesmane,208.38,C15H28,"InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13-,14+,15-/m1/s1",C[C@@H]1CCC[C@]2([C@H]1C[C@@H](CC2)C(C)C)C,DYEQPYSFRWUNNV-APIJFGDWSA-N,4,6.3,1,2,NA,NA,NA,NA,NA,NA,71,143,NA,NA,NA,NA,NA,NA,2,3
193305,(2S)-2-Amino-5-oxopentanoic acid,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)C=O,KABXUUFDPUOJMW-BYPYZUCNSA-N,7,-3.8,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
193313,7-Keto-dehydroepiandrosterone,302.4,C19H26O3,"InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-14,17,20H,3-9H2,1-2H3/t12-,13-,14-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C,KPRGOTLNGIBVFL-GINZOMEDSA-N,4,2,NA,2,NA,NA,NA,2,NA,NA,NA,161,NA,NA,NA,161,NA,NA,2,4
193384,"2-Dodecyl-6-methoxycyclohexa-2,5-diene-1,4-dione",306.4,C19H30O3,"InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17(20)15-18(22-2)19(16)21/h14-15H,3-13H2,1-2H3",CCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC,BCIBKWCJOCMBSI-UHFFFAOYSA-N,5,6.4,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
193475,gamma-Glutamyl phosphate,227.11,C5H10NO7P,"InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m0/s1",C(CC(=O)OP(=O)(O)O)[C@@H](C(=O)O)N,PJRXVIJAERNUIP-VKHMYHEASA-N,7,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
193493,7alpha-Hydroxy-3-oxochol-4-en-24-oic acid,388.5,C24H36O4,"InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C,CFLVYJJIZHNITM-NLXMLWGDSA-N,5,4.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
193509,"(2S)-2-Amino-4,4,4-trifluoro-3-methylbutanoic acid",171.12,C5H8F3NO2,"InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2?,3-/m0/s1",CC([C@@H](C(=O)O)N)C(F)(F)F,BAOLXXJPOPIBKA-NFJMKROFSA-N,4,-1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
193584,"Thiazole-4,5-dicarboxylic acid",173.15,C5H3NO4S,"InChI=1S/C5H3NO4S/c7-4(8)2-3(5(9)10)11-1-6-2/h1H,(H,7,8)(H,9,10)",C1=NC(=C(S1)C(=O)O)C(=O)O,HFHARFNUBJTTGI-UHFFFAOYSA-N,4,0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,2,2
193653,Carbocysteine,179.2,C5H9NO4S,"InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1",C([C@@H](C(=O)O)N)SCC(=O)O,GBFLZEXEOZUWRN-VKHMYHEASA-N,13,-3.1,4,NA,NA,7,NA,6,NA,NA,253,NA,NA,442,NA,379,NA,NA,3,17
193668,6-(6-Sulfonaphthalen-2-yl)oxynaphthalene-2-sulfonic acid,430.5,C20H14O7S2,"InChI=1S/C20H14O7S2/c21-28(22,23)19-7-3-13-9-17(5-1-15(13)11-19)27-18-6-2-16-12-20(29(24,25)26)8-4-14(16)10-18/h1-12H,(H,21,22,23)(H,24,25,26)",C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1OC3=CC4=C(C=C3)C=C(C=C4)S(=O)(=O)O,RCLDHCIEAUJSBD-UHFFFAOYSA-N,4,3.4,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,1,2
193679,Isobavachin,324.4,C20H20O4,"InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1",CC(=CCC1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)C,KYFBXCHUXFKMGQ-IBGZPJMESA-N,7,4.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
193719,4-[4-[Bis[4-(dimethylamino)phenyl]-hydroxymethyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid,522.6,C27H30N4O5S,"InChI=1S/C27H30N4O5S/c1-18-25(26(32)31(28-18)23-14-16-24(17-15-23)37(34,35)36)27(33,19-6-10-21(11-7-19)29(2)3)20-8-12-22(13-9-20)30(4)5/h6-17,25,33H,1-5H3,(H,34,35,36)",CC1=NN(C(=O)C1C(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C)O)C4=CC=C(C=C4)S(=O)(=O)O,NSGFHXAAIBLJBV-UHFFFAOYSA-N,0,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
193720,Dansylamidohexamethylamine,349.5,C18H27N3O2S,"InChI=1S/C18H27N3O2S/c1-21(2)17-11-7-10-16-15(17)9-8-12-18(16)24(22,23)20-14-6-4-3-5-13-19/h7-12,20H,3-6,13-14,19H2,1-2H3",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCN,MDDJCYLRROTRCO-UHFFFAOYSA-N,4,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
193756,Aminocholine,103.19,C5H15N2,"InChI=1S/C5H15N2/c1-7(2,3)5-4-6/h4-6H2,1-3H3/q+1",C[N+](C)(C)CCN,QMRGNVUDLXOZPG-UHFFFAOYSA-N,4,-0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
193860,"[9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-methyloxolan-2-yl]-2-(2,4-dinitrophenyl)sulfanylpurin-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate",690.3,C16H17N6O17P3S,"InChI=1S/C16H17N6O17P3S/c1-6-11(23)12(24)15(36-6)20-5-17-10-13(20)18-16(43-9-3-2-7(21(25)26)4-8(9)22(27)28)19-14(10)37-41(32,33)39-42(34,35)38-40(29,30)31/h2-6,11-12,15,23-24H,1H3,(H,32,33)(H,34,35)(H2,29,30,31)/t6-,11-,12-,15-/m1/s1",C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3OP(=O)(O)OP(=O)(O)OP(=O)(O)O)SC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])O)O,ABUGVBRDFWGJRD-CHOYNLESSA-N,4,-2.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,77,NA,77,77,NA,3,3
193939,2-(2'-Hydroxy-4'-diethylaminophenyl)benzothiazole,298.4,C17H18N2OS,"InChI=1S/C17H18N2OS/c1-3-19(4-2)12-9-10-13(15(20)11-12)17-18-14-7-5-6-8-16(14)21-17/h5-11,20H,3-4H2,1-2H3",CCN(CC)C1=CC(=C(C=C1)C2=NC3=CC=CC=C3S2)O,ZYCYJFGYAPFPFF-UHFFFAOYSA-N,4,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
193943,Carabersat,357.4,C20H20FNO4,"InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1",CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CC=C(C=C3)F)O)(C)C,RCLXAPJEFHPYEG-ZWKOTPCHSA-N,8,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
193962,Etravirine,435.3,C20H15BrN6O,"InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)",CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,PYGWGZALEOIKDF-UHFFFAOYSA-N,14,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
194340,Maysin,576.5,C27H28O14,"InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3",CC1C(C(C(C(O1)OC2C(C(=O)C(OC2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O,GKLSYIMLZDYQBJ-UHFFFAOYSA-N,5,-0.3,3,1,NA,1,NA,3,NA,NA,243,81,NA,81,NA,243,NA,NA,4,8
194431,"(2S)-2-Amino-N-[(2S,3R)-3-hydroxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxobutan-2-yl]-6-iminohexanamide",857,C48H56N8O7,"InChI=1S/C48H56N8O7/c1-31(58)43(56-44(59)38(50)22-13-14-24-49)48(63)55-42(27-34-19-9-4-10-20-34)47(62)54-41(26-33-17-7-3-8-18-33)46(61)53-40(25-32-15-5-2-6-16-32)45(60)52-36(30-57)28-35-29-51-39-23-12-11-21-37(35)39/h2-12,15-21,23-24,29-31,36,38,40-43,49,51,58H,13-14,22,25-28,50H2,1H3,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,59)/t31-,36-,38+,40+,41+,42+,43+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C=O)NC(=O)[C@H](CCCC=N)N)O,JPKJQBJPBRLVTM-OSLIGDBKSA-N,4,2.9,1,NA,NA,NA,NA,3,NA,NA,77,NA,NA,NA,NA,230,NA,NA,2,4
194707,"Butyramide, N-(3-(3-guanidinopropyl)-5-indol-3-ylpyrazinyl)-2-methyl-",393.5,C21H27N7O,"InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)",CCC(C)C(=O)NC1=NC=C(N=C1CCCN=C(N)N)C2=CNC3=CC=CC=C32,PSYJEEMZZIZTSR-UHFFFAOYSA-N,3,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
194774,Moscatin,240.25,C15H12O3,"InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3",COC1=C2C(=CC(=C1)O)C=CC3=C2C(=CC=C3)O,LVOCAIKGDCMNNK-UHFFFAOYSA-N,6,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
195249,4-(3-Phosphonopropyl)piperidine-2-carboxylic acid,251.22,C9H18NO5P,"InChI=1S/C9H18NO5P/c11-9(12)8-6-7(3-4-10-8)2-1-5-16(13,14)15/h7-8,10H,1-6H2,(H,11,12)(H2,13,14,15)",C1CNC(CC1CCCP(=O)(O)O)C(=O)O,ABIFUJNCKIMWRZ-UHFFFAOYSA-N,5,-3.2,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
195319,"L-Prolinamide, N-acetyl-L-alanyl-N-(3,3-difluoro-1-(1-methylethyl)-2,4-dioxo-4-((2-phenylethyl)amino)butyl)-, (S)-",508.6,C25H34F2N4O5,"InChI=1S/C25H34F2N4O5/c1-15(2)20(21(33)25(26,27)24(36)28-13-12-18-9-6-5-7-10-18)31-14-8-11-19(31)23(35)30-22(34)16(3)29-17(4)32/h5-7,9-10,15-16,19-20H,8,11-14H2,1-4H3,(H,28,36)(H,29,32)(H,30,34,35)/t16-,19-,20-/m0/s1",C[C@@H](C(=O)NC(=O)[C@@H]1CCCN1[C@@H](C(C)C)C(=O)C(C(=O)NCCC2=CC=CC=C2)(F)F)NC(=O)C,XFZRMGMOPXARLP-VDGAXYAQSA-N,3,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
195376,Sibopirdine,350.4,C23H18N4,"InChI=1S/C23H18N4/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18/h1-14H,15-16H2",C1=CC2=C(C3=C(C2(CC4=CC=NC=C4)CC5=CC=NC=C5)C=CC=N3)N=C1,FJYRSJDIZKTXKB-UHFFFAOYSA-N,5,3.1,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
195393,9-Phenylcarboxylate-10-methylacridinium,314.4,C21H16NO2,"InChI=1S/C21H16NO2/c1-22-18-13-7-5-11-16(18)20(17-12-6-8-14-19(17)22)21(23)24-15-9-3-2-4-10-15/h2-14H,1H3/q+1",C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)OC4=CC=CC=C4,RXNXLAHQOVLMIE-UHFFFAOYSA-N,4,5.1,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,NA,NA,NA,1,2
195490,"5-{3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}pyrrolidine-2,4,4-tricarboxylic acid",420.26,C14H17N2O11P,"InChI=1S/C14H17N2O11P/c1-5-9(17)8(6(3-15-5)4-27-28(24,25)26)10-14(12(20)21,13(22)23)2-7(16-10)11(18)19/h3,7,10,16-17H,2,4H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H2,24,25,26)",CC1=NC=C(C(=C1O)C2C(CC(N2)C(=O)O)(C(=O)O)C(=O)O)COP(=O)(O)O,FWQTWRXMADAWFI-UHFFFAOYSA-N,4,-5.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
195600,2-Amino-3-cyano-6-methyl-5-(4-pyridyl)pyridine,210.23,C12H10N4,"InChI=1S/C12H10N4/c1-8-11(9-2-4-15-5-3-9)6-10(7-13)12(14)16-8/h2-6H,1H3,(H2,14,16)",CC1=C(C=C(C(=N1)N)C#N)C2=CC=NC=C2,WGODGFXCRIJNLS-UHFFFAOYSA-N,4,1.7,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,1,2
195646,Nmpbmi,318.4,C21H22N2O,"InChI=1S/C21H22N2O/c1-4-12-22(2)15-19-13-18-14-20(10-11-21(18)23(19)3)24-16-17-8-6-5-7-9-17/h1,5-11,13-14H,12,15-16H2,2-3H3",CN1C2=C(C=C(C=C2)OCC3=CC=CC=C3)C=C1CN(C)CC#C,YASPBSWTXDWFLF-UHFFFAOYSA-N,7,3.5,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
196075,6-Hydroxy-7-methoxyphthalide,180.16,C9H8O4,"InChI=1S/C9H8O4/c1-12-8-6(10)3-2-5-4-13-9(11)7(5)8/h2-3,10H,4H2,1H3",COC1=C(C=CC2=C1C(=O)OC2)O,NLRKUCOJGROPHS-UHFFFAOYSA-N,4,1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
196083,10-(2-Dimethylaminoethyl)acridan,252.35,C17H20N2,"InChI=1S/C17H20N2/c1-18(2)11-12-19-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)19/h3-10H,11-13H2,1-2H3",CN(C)CCN1C2=CC=CC=C2CC3=CC=CC=C31,GKKYIFVZOUAVAT-UHFFFAOYSA-N,4,4.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
196216,Curlone,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,7,9,13-14H,3,6,8,10H2,1-2,4H3",CC(CC(=O)C=C(C)C)C1CCC(=C)C=C1,JIJQKFPGBBEJNF-UHFFFAOYSA-N,6,4,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,1,1
196311,Propyl O-beta-galactopyranosyl-(1-4)-O-beta galactopyranosyl-(1-4)-alpha galactopyranoside,546.5,C21H38O16,"InChI=1S/C21H38O16/c1-2-3-21(37-20-17(32)14(29)11(26)8(5-23)34-20)18(15(30)12(27)9(6-24)36-21)35-19-16(31)13(28)10(25)7(4-22)33-19/h7-20,22-32H,2-6H2,1H3/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-/m1/s1",CCC[C@]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O,HFOXKFUFXCZIKS-HOTWGDJZSA-N,4,-4.7,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,2,2
196402,alpha-Viniferin,678.7,C42H30O9,"InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1",C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O,KUTVNHOAKHJJFL-ZSIJVUTGSA-N,7,6.8,3,1,NA,NA,NA,NA,NA,NA,232,77,NA,NA,NA,NA,NA,NA,2,4
196473,N-(4-Aminobenzoyl)-L-glutamic acid,266.25,C12H14N2O5,"InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/t9-/m0/s1",C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N,GADGMZDHLQLZRI-VIFPVBQESA-N,7,0,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
196528,"l-alpha-Methyl-8-methoxy-6,7-dihydroxy-1-(6,7-dimethoxy-3-phthalidyl)-1,2,3,4-tetrahydroisoquinoline",401.4,C21H23NO7,"InChI=1S/C21H23NO7/c1-22-8-7-10-9-12(23)17(24)20(28-4)14(10)16(22)18-11-5-6-13(26-2)19(27-3)15(11)21(25)29-18/h5-6,9,16,18,23-24H,7-8H2,1-4H3/t16-,18+/m1/s1",CN1CCC2=CC(=C(C(=C2[C@@H]1[C@@H]3C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OC)O)O,WIDCNZPRZAMWFV-AEFFLSMTSA-N,4,2.2,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,1,1
196583,"1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol",562.6,C34H26O8,"InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3",CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O,MJJWBJFYYRAYKU-UHFFFAOYSA-N,4,6,3,NA,NA,1,NA,1,NA,NA,249,NA,NA,83,NA,83,NA,NA,3,5
196705,alpha-Cam,479.4,C25H32Cl2N2O3,"InChI=1S/C25H32Cl2N2O3/c1-28-10-7-24-20-16-3-4-18(30)21(20)32-22(24)25(31-2)6-5-23(24,19(28)13-16)14-17(25)15-29(11-8-26)12-9-27/h3-6,17,19,22,30H,7-15H2,1-2H3/t17-,19-,22-,23?,24+,25+/m1/s1",CN1CC[C@]23[C@@H]4[C@@]5(C=CC2([C@H]1CC6=C3C(=C(C=C6)O)O4)C[C@@H]5CN(CCCl)CCCl)OC,FTKOCAZZFUDHDQ-OXLBYMFNSA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
196898,6-Iodobenzovesamicol,433.3,C21H24INO,"InChI=1S/C21H24INO/c22-19-7-6-17-14-21(24)20(13-18(17)12-19)23-10-8-16(9-11-23)15-4-2-1-3-5-15/h1-7,12,16,20-21,24H,8-11,13-14H2/t20-,21-/m0/s1",C1CN(CCC1C2=CC=CC=C2)[C@H]3CC4=C(C[C@@H]3O)C=CC(=C4)I,GJSOCNMEZIDMNM-SFTDATJTSA-N,4,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
196982,Voacristine,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13+,16+,20-,22+/m0/s1",C[C@@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC)O,OYMQKBZMKFJPMH-VJMPXSKLSA-N,4,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
197001,Nantenine,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1",CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC5=C(C=C43)OCO5)OC)OC,WSVWKHTVFGTTKJ-AWEZNQCLSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
197017,O-Nornuciferine,281.3,C18H19NO2,"InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1",CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)O,AKXOIHNFHOEPHN-CQSZACIVSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
197033,Latrepirdine,319.4,C21H25N3,"InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3",CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C,JNODQFNWMXFMEV-UHFFFAOYSA-N,12,3.5,66,10,24,10,NA,39,NA,1,4667,707,1697,707,NA,2758,NA,71,6,150
197060,Ibogaine,310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1",CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC,HSIBGVUMFOSJPD-CFDPKNGZSA-N,15,3.9,2,NA,1,1,NA,8,2,NA,130,NA,65,65,NA,520,130,NA,5,14
197408,"4,4,5-Trifluoro-5-[4,5,5-trifluoro-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]-2,2-bis(trifluoromethyl)-1,3-dioxolane",526.07,C10F18O4,"InChI=1S/C10F18O4/c11-1(9(25,26)31-3(29-1,5(13,14)15)6(16,17)18)2(12)10(27,28)32-4(30-2,7(19,20)21)8(22,23)24",C1(C(OC(O1)(C(F)(F)F)C(F)(F)F)(F)F)(C2(C(OC(O2)(C(F)(F)F)C(F)(F)F)(F)F)F)F,PLIXOQYCVZTQMW-UHFFFAOYSA-N,4,5.8,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
197463,Podoandin,230.3,C15H18O2,"InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h4,12,14H,5-7H2,1-3H3/t12-,14-/m0/s1",CC1=C2CC=C([C@@H]2CC3=C(C(=O)O[C@H]3C1)C)C,KQBRXXMGSZOJLH-JSGCOSHPSA-N,3,1.6,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
197584,"Cyclohexylmethyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid",408.3,C18H28Cl2NO3P,"InChI=1S/C18H28Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1",C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O,JGGVBBYJRQOPPA-BBRMVZONSA-N,8,1.1,1,NA,1,1,NA,NA,NA,NA,80,NA,89,80,NA,NA,NA,NA,3,3
197608,Butolame,343.5,C22H33NO2,"InChI=1S/C22H33NO2/c1-22-11-10-18-17-7-5-16(25)14-15(17)4-6-19(18)20(22)8-9-21(22)23-12-2-3-13-24/h5,7,14,18-21,23-25H,2-4,6,8-13H2,1H3/t18-,19-,20+,21+,22+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCO)CCC4=C3C=CC(=C4)O,AXFQQAQJYIXKGS-AANPDWTMSA-N,4,4.3,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
197678,Shinflavanone,390.5,C25H26O4,"InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1",CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C,NEIURIYDQMKXIG-QHCPKHFHSA-N,8,5.4,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
197695,4-Bromodexetimide,441.4,C23H25BrN2O2,"InChI=1S/C23H25BrN2O2/c24-20-8-6-17(7-9-20)16-26-14-11-19(12-15-26)23(18-4-2-1-3-5-18)13-10-21(27)25-22(23)28/h1-9,19H,10-16H2,(H,25,27,28)/t23-/m0/s1",C1CN(CCC1[C@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)Br,KIBLABCMQPRMIQ-QHCPKHFHSA-N,4,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
197710,Methyl 3-(4-fluorophenyl)-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxylate,497.7,C24H36FN3O3S2,"InChI=1S/C24H36FN3O3S2/c1-31-24(30)23-20(17-3-5-18(25)6-4-17)15-19-7-8-21(23)28(19)11-2-10-27(12-14-33)16-22(29)26-9-13-32/h3-6,19-21,23,32-33H,2,7-16H2,1H3,(H,26,29)",COC(=O)C1C2CCC(N2CCCN(CCS)CC(=O)NCCS)CC1C3=CC=C(C=C3)F,NFUMPHQAMUYRPC-UHFFFAOYSA-N,0,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
197771,Catharanthin,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21+/m1/s1",CCC1=C[C@@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-DYHNYNMBSA-N,5,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
197790,3-Aminobenzenecarboximidamide,135.17,C7H9N3,"InChI=1S/C7H9N3/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H3,9,10)",C1=CC(=CC(=C1)N)C(=N)N,VWDSNVUXQDDXBN-UHFFFAOYSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
198016,Saponin,1223.3,C58H94O27,"InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29?,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,53-,54+,55-,56+,57?,58?/m1/s1",C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O,MAEBCGDGGATMSC-OSHGGGOQSA-N,8,-2.7,58,10,2,12,NA,41,2,NA,2737,472,94,566,NA,1935,94,NA,6,125
198068,"3-(6H-Dibenzo[b,e]thiepin-11-ylidene)tropane",333.5,C22H23NS,"InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3",CN1C2CCC1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2,JOQKFRLFXDPXHX-UHFFFAOYSA-N,5,4.8,NA,NA,NA,2,NA,NA,3,NA,NA,NA,NA,169,NA,NA,254,NA,2,5
198695,Fasoracetam,196.25,C10H16N2O2,"InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1",C1CCN(CC1)C(=O)[C@H]2CCC(=O)N2,GOWRRBABHQUJMX-MRVPVSSYSA-N,9,0,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
198747,Osemozotan,343.4,C19H21NO5,"InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1",C1[C@@H](OC2=CC=CC=C2O1)CNCCCOC3=CC4=C(C=C3)OCO4,MEEQBDCQPIZMLY-HNNXBMFYSA-N,7,3.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
198752,Zanapezil,376.5,C25H32N2O,"InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2",C1CCNC2=C(C1)C=CC(=C2)C(=O)CCC3CCN(CC3)CC4=CC=CC=C4,PMBLXLOXUGVTGB-UHFFFAOYSA-N,10,4.9,10,NA,NA,NA,NA,NA,NA,NA,831,NA,NA,NA,NA,NA,NA,NA,1,10
198757,Repinotan,400.5,C21H24N2O4S,"InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1",C1CC2=CC=CC=C2O[C@H]1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O,YGYBFMRFXNDIPO-QGZVFWFLSA-N,10,3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,84,NA,84,84,NA,3,3
198764,FJ 776 (free base),396.6,C21H22N3OS2,"InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1",CCN1C(=CC2=CC=CC=[N+]2CC)SC(=C3N(C4=CC=CC=C4S3)C)C1=O,QLYHOWIZHHZGPV-UHFFFAOYSA-N,1,4.3,1,NA,NA,2,NA,2,1,NA,76,NA,NA,151,NA,151,76,NA,4,6
198967,"1-Phenyl-2,3,4,9-tetrahydro-1H-beta-carboline",248.32,C17H16N2,"InChI=1S/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2",C1CNC(C2=C1C3=CC=CC=C3N2)C4=CC=CC=C4,INERHEQVAVQJBO-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
199127,Myoparkil,311.5,C21H29NO,"InChI=1S/C21H29NO/c1-3-22(4-2)17-8-18-23-21-15-13-20(14-16-21)12-11-19-9-6-5-7-10-19/h5-7,9-10,13-16H,3-4,8,11-12,17-18H2,1-2H3",CCN(CC)CCCOC1=CC=C(C=C1)CCC2=CC=CC=C2,HXRPWNPBWOLFPN-UHFFFAOYSA-N,4,5.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
199151,Pacatal,310.5,C19H22N2S,"InChI=1S/C19H22N2S/c1-20-12-10-15(11-13-20)14-21-16-6-2-4-8-18(16)22-19-9-5-3-7-17(19)21/h2-9,15H,10-14H2,1H3",CN1CCC(CC1)CN2C3=CC=CC=C3SC4=CC=CC=C42,DLAKWHKNGHJWKA-UHFFFAOYSA-N,5,5.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,2,2
199401,Diphenylphosphinic azide,243.2,C12H10N3OP,"InChI=1S/C12H10N3OP/c13-14-15-17(16,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H",C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N=[N+]=[N-],MKRTXPORKIRPDG-UHFFFAOYSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
199402,Polymyxin B1,1203.5,C56H98N16O13,"InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1",CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O,WQVJHHACXVLGBL-GOVYWFKWSA-N,10,-2.5,2,NA,NA,1,NA,1,NA,NA,97,NA,NA,48,NA,48,NA,NA,3,4
199470,Tris(4-aminophenyl) phosphate,371.3,C18H18N3O4P,"InChI=1S/C18H18N3O4P/c19-13-1-7-16(8-2-13)23-26(22,24-17-9-3-14(20)4-10-17)25-18-11-5-15(21)6-12-18/h1-12H,19-21H2",C1=CC(=CC=C1N)OP(=O)(OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N,ZYPZVOKVDNSKLP-UHFFFAOYSA-N,5,2.5,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
199472,(-)-Gallocatechin gallate,458.4,C22H18O11,"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1",C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,WMBWREPUVVBILR-NQIIRXRSSA-N,11,1.2,3,NA,NA,NA,NA,1,NA,NA,222,NA,NA,NA,NA,74,NA,NA,2,4
199605,(+)-Selegiline,187.28,C13H17N,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m0/s1",C[C@@H](CC1=CC=CC=C1)N(C)CC#C,MEZLKOACVSPNER-LBPRGKRZSA-N,8,2.8,2,NA,NA,8,NA,2,3,NA,159,NA,NA,635,NA,168,238,NA,4,15
199656,2-((2-Chloroethyl)ethylamino)ethanol,151.63,C6H14ClNO,"InChI=1S/C6H14ClNO/c1-2-8(4-3-7)5-6-9/h9H,2-6H2,1H3",CCN(CCO)CCCl,ODCWAALEHCNIBY-UHFFFAOYSA-N,5,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
200480,Pronuciferine,311.4,C19H21NO3,"InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1",CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC,WUYQEGNOQLRQAQ-CQSZACIVSA-N,7,2.5,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
200662,Senegenin,537.1,C30H45ClO6,"InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)",CC1(CCC2(CCC3=C(C2C1)C(CC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)CCl)C(=O)O)C,CWHJIJJSDGEHNS-UHFFFAOYSA-N,6,5.1,2,NA,1,1,NA,5,NA,NA,166,NA,83,83,NA,416,NA,NA,4,9
200718,Desmethylselegiline,173.25,C12H15N,"InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3",CC(CC1=CC=CC=C1)NCC#C,UUFAJPMQSFXDFR-UHFFFAOYSA-N,12,2.3,NA,NA,NA,21,NA,4,NA,NA,NA,NA,NA,1639,NA,312,NA,NA,2,25
200918,"4,5,6,7-Tetrahydro-2-aminobenzoxazole",138.17,C7H10N2O,"InChI=1S/C7H10N2O/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H2,(H2,8,9)",C1CCC2=C(C1)N=C(O2)N,WHPXIOARQDHUIK-UHFFFAOYSA-N,6,1.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
201097,Piperidin-1-yl-acetic acid,143.18,C7H13NO2,"InChI=1S/C7H13NO2/c9-7(10)6-8-4-2-1-3-5-8/h1-6H2,(H,9,10)",C1CCN(CC1)CC(=O)O,VRDBIJCCXDEZJN-UHFFFAOYSA-N,8,-2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
201136,"2-Phenylimidazo[1,2-a]pyridine",194.23,C13H10N2,InChI=1S/C13H10N2/c1-2-6-11(7-3-1)12-10-15-9-5-4-8-13(15)14-12/h1-10H,C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2,KDHWCFCNNGUJCP-UHFFFAOYSA-N,6,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
201459,"(13S,16S,18S)-18-Methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol",331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17?,18-/m1/s1",CN1C[C@@]2(C3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,YLWAQARRNQVEHD-UQVYVYFOSA-N,5,1,2,NA,NA,NA,NA,1,NA,NA,164,NA,NA,NA,NA,82,NA,NA,2,3
201539,4-(Hexyloxy)benzilic acid 2-diethylaminoethyl ester,427.6,C26H37NO4,"InChI=1S/C26H37NO4/c1-4-7-8-12-20-30-24-17-15-23(16-18-24)26(29,22-13-10-9-11-14-22)25(28)31-21-19-27(5-2)6-3/h9-11,13-18,29H,4-8,12,19-21H2,1-3H3",CCCCCCOC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OCCN(CC)CC)O,VTQHDICZORLCQT-UHFFFAOYSA-N,2,5.7,1,1,NA,NA,NA,1,NA,NA,85,85,NA,NA,NA,85,NA,NA,3,3
202391,1-Methyl-4-phenylpiperidine,175.27,C12H17N,"InChI=1S/C12H17N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3",CN1CCC(CC1)C2=CC=CC=C2,ZETXHVRPKUXQIT-UHFFFAOYSA-N,6,2.5,NA,NA,NA,6,1,1,3,NA,NA,NA,NA,512,85,85,256,NA,4,11
202478,(R)-Preclamol,219.32,C14H21NO,"InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m0/s1",CCCN1CCC[C@@H](C1)C2=CC(=CC=C2)O,HTSNFXAICLXZMA-ZDUSSCGKSA-N,7,3,1,NA,1,NA,NA,1,NA,NA,90,NA,90,NA,NA,90,NA,NA,3,3
204080,"3,5-Cyclohexadiene-1,2-dione, 4-(2-aminoethyl)-5-hydroxy-",167.16,C8H9NO3,"InChI=1S/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10H,1-2,9H2",C1=C(C(=CC(=O)C1=O)O)CCN,LOQIYGRWRPVFQX-UHFFFAOYSA-N,3,-1.4,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,269,NA,179,NA,NA,2,5
204163,DL-alpha-Prodine,261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16+/m1/s1",CCC(=O)O[C@]1(CCN(C[C@H]1C)C)C2=CC=CC=C2,UVAZQQHAVMNMHE-CJNGLKHVSA-N,13,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
204484,Propylphosphonic acid,124.08,C3H9O3P,"InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)",CCCP(=O)(O)O,NSETWVJZUWGCKE-UHFFFAOYSA-N,6,-0.7,1,NA,NA,1,NA,NA,1,NA,90,NA,NA,90,NA,NA,90,NA,3,3
205490,3-(Azepan-1-yl)-1-phenylpropan-1-one,231.33,C15H21NO,"InChI=1S/C15H21NO/c17-15(14-8-4-3-5-9-14)10-13-16-11-6-1-2-7-12-16/h3-5,8-9H,1-2,6-7,10-13H2",C1CCCN(CC1)CCC(=O)C2=CC=CC=C2,GAWIINVGWPHVKR-UHFFFAOYSA-N,2,2.8,14,1,NA,NA,NA,7,NA,NA,1079,77,NA,NA,NA,540,NA,NA,3,22
205492,4'-Ethoxy-beta-[(hexahydro-1H-azepin)-1-yl]propiophenone,275.4,C17H25NO2,"InChI=1S/C17H25NO2/c1-2-20-16-9-7-15(8-10-16)17(19)11-14-18-12-5-3-4-6-13-18/h7-10H,2-6,11-14H2,1H3",CCOC1=CC=C(C=C1)C(=O)CCN2CCCCCC2,VAFZAQNRXMHCPL-UHFFFAOYSA-N,1,3.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
205586,(-)-Anabasine,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1",C1CCN[C@@H](C1)C2=CN=CC=C2,MTXSIJUGVMTTMU-JTQLQIEISA-N,15,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
205709,Chroman-3-amine,149.19,C9H11NO,"InChI=1S/C9H11NO/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4,8H,5-6,10H2",C1C(COC2=CC=CC=C21)N,SVWDNDQOXZHBRM-UHFFFAOYSA-N,5,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
205954,"1,3-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)",C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-UHFFFAOYSA-N,4,1.5,3,1,NA,NA,NA,2,NA,NA,217,72,NA,NA,NA,145,NA,NA,3,6
206246,2-Amino-6-chloropyridine,128.56,C5H5ClN2,"InChI=1S/C5H5ClN2/c6-4-2-1-3-5(7)8-4/h1-3H,(H2,7,8)",C1=CC(=NC(=C1)Cl)N,OBYJTLDIQBWBHM-UHFFFAOYSA-N,6,0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
206666,Diphenidine,265.4,C19H23N,"InChI=1S/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2",C1CCN(CC1)C(CC2=CC=CC=C2)C3=CC=CC=C3,JQWJJJYHVHNXJH-UHFFFAOYSA-N,5,4.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
207980,"1-Methyl-4,4-diphenylpiperidine",251.4,C18H21N,"InChI=1S/C18H21N/c1-19-14-12-18(13-15-19,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3",CN1CCC(CC1)(C2=CC=CC=C2)C3=CC=CC=C3,KNCYRTOZAIAEPJ-UHFFFAOYSA-N,3,4.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
208363,"3-Benzyl-5-nitro-5-methyl-1,3-oxazinane",236.27,C12H16N2O3,"InChI=1S/C12H16N2O3/c1-12(14(15)16)8-13(10-17-9-12)7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3",CC1(CN(COC1)CC2=CC=CC=C2)[N+](=O)[O-],BNSGAWSGAXBPGH-UHFFFAOYSA-N,0,1.5,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
208365,"3-Benzyl-5-ethyl-5-nitro-1,3-oxazinane",250.29,C13H18N2O3,"InChI=1S/C13H18N2O3/c1-2-13(15(16)17)9-14(11-18-10-13)8-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3",CCC1(CN(COC1)CC2=CC=CC=C2)[N+](=O)[O-],AKOACSDDMZJNQA-UHFFFAOYSA-N,0,2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
208820,Dexefaroxan,216.28,C13H16N2O,"InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/t13-/m1/s1",CC[C@@]1(CC2=CC=CC=C2O1)C3=NCCN3,RATZLMXRALDSJW-CYBMUJFWSA-N,8,1.7,4,NA,NA,3,NA,5,NA,NA,334,NA,NA,251,NA,418,NA,NA,3,12
208838,Dimelazine,310.5,C19H22N2S,"InChI=1S/C19H22N2S/c1-19(11-12-20(2)13-19)14-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3",CC1(CCN(C1)C)CN2C3=CC=CC=C3SC4=CC=CC=C42,VRKHTAYPELFGPP-UHFFFAOYSA-N,4,4.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
208854,Doreptide,332.4,C17H24N4O3,"InChI=1S/C17H24N4O3/c1-2-17(12-7-4-3-5-8-12,16(24)20-11-14(18)22)21-15(23)13-9-6-10-19-13/h3-5,7-8,13,19H,2,6,9-11H2,1H3,(H2,18,22)(H,20,24)(H,21,23)/t13-,17+/m0/s1",CC[C@@](C1=CC=CC=C1)(C(=O)NCC(=O)N)NC(=O)[C@@H]2CCCN2,ZALQKBPFOWAOHH-SUMWQHHRSA-N,4,0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
208901,Tesaglitazar,408.5,C20H24O7S,"InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1",CCO[C@@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O,CXGTZJYQWSUFET-IBGZPJMESA-N,11,3.5,1,NA,NA,1,NA,2,NA,NA,74,NA,NA,74,NA,147,NA,NA,3,4
208902,Ramelteon,259.339,C16H21NO2,"InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1",CCC(=O)NCC[C@@H]1CCC2=C1C3=C(C=C2)OCC3,YLXDSYKOBKBWJQ-LBPRGKRZSA-N,15,2.7,12,8,NA,7,NA,12,3,3,756,504,NA,441,NA,756,189,189,6,45
208907,Ladostigil,272.34,C16H20N2O2,"InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1,6,8,11,15,17H,5,7,9-10H2,2-3H3/t15-/m1/s1",CCN(C)C(=O)OC1=CC2=C(CC[C@H]2NCC#C)C=C1,LHXOCOHMBFOVJS-OAHLLOKOSA-N,9,2,38,15,1,8,NA,22,7,9,2832,1118,75,596,NA,1639,522,671,7,100
208908,Lapatinib,581.1,C29H26ClFN4O4S,"InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)",CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl,BCFGMOOMADDAQU-UHFFFAOYSA-N,16,5.1,2,NA,NA,NA,NA,8,NA,NA,166,NA,NA,NA,NA,400,NA,NA,2,10
208923,Ensaculin,452.5,C26H32N2O5,"InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(16-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-17H,7,10-15H2,1-4H3",CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C,FQELZLMTAPJJOL-UHFFFAOYSA-N,8,4.1,3,3,NA,NA,NA,1,NA,NA,269,269,NA,NA,NA,90,NA,NA,3,7
208924,Arimoclomol,313.78,C14H20ClN3O3,"InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1",C1CCN(CC1)C[C@H](CON=C(C2=C[N+](=CC=C2)[O-])Cl)O,SGEIEGAXKLMUIZ-CYBMUJFWSA-N,9,1.2,NA,NA,NA,NA,NA,18,NA,NA,NA,NA,NA,NA,NA,1401,NA,NA,1,18
208925,Arundic acid,186.29,C11H22O2,"InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1",CCCCCC[C@@H](CCC)C(=O)O,YCYMCMYLORLIJX-SNVBAGLBSA-N,11,3.7,7,NA,NA,6,NA,3,NA,NA,539,NA,NA,462,NA,231,NA,NA,3,16
208951,Bifeprunox,385.5,C24H23N3O2,"InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)",C1CN(CCN1CC2=CC(=CC=C2)C3=CC=CC=C3)C4=CC=CC5=C4OC(=O)N5,CYGODHVAJQTCBG-UHFFFAOYSA-N,12,4.2,NA,NA,NA,1,NA,1,2,NA,NA,NA,NA,96,NA,75,150,NA,3,4
209580,"1-(2,4-Dimethylanilino)-3-(propan-2-ylamino)propan-2-ol",236.35,C14H24N2O,"InChI=1S/C14H24N2O/c1-10(2)15-8-13(17)9-16-14-6-5-11(3)7-12(14)4/h5-7,10,13,15-17H,8-9H2,1-4H3",CC1=CC(=C(C=C1)NCC(CNC(C)C)O)C,PPUIITGCHQYTHL-UHFFFAOYSA-N,3,2.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
210320,Naaxia,304.25,C11H16N2O8,"InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1",CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,GUCKKCMJTSNWCU-BQBZGAKWSA-N,10,-2.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,1,1
211707,Taurin,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-10,13H,4-7H2,1-3H3/t9-,10-,13-,15-/m0/s1",C[C@H]1[C@@H]2CC[C@]3(C(=O)CCC(=C3[C@H]2OC1=O)C)C,RSDQBPGKMDFRHH-MJVIGCOGSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
212128,"Pyridine, 2-(1-methyl-2-pyrrolidinyl)-",162.23,C10H14N2,"InChI=1S/C10H14N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-3,5,7,10H,4,6,8H2,1H3",CN1CCCC1C2=CC=CC=N2,AQCRXZYYMOXFAN-UHFFFAOYSA-N,6,1.2,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
213013,Boscalid,343.2,C18H12Cl2N2O,"InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)",C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl,WYEMLYFITZORAB-UHFFFAOYSA-N,16,4.9,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
213016,Methyl 2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate,408.4,C20H19F3N2O4,"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3",CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,ONCZDRURRATYFI-UHFFFAOYSA-N,14,4.9,1,NA,1,1,NA,1,NA,NA,73,NA,73,73,NA,73,NA,NA,4,4
213021,Acetamiprid,222.67,C10H11ClN4,"InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3",CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl,WCXDHFDTOYPNIE-UHFFFAOYSA-N,15,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
213032,Famoxadone,374.4,C22H18N2O4,"InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3",CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,PCCSBWNGDMYFCW-UHFFFAOYSA-N,14,5,1,NA,1,1,NA,1,NA,NA,83,NA,83,83,NA,83,NA,NA,4,4
213041,Fipamezole,230.28,C14H15FN2,"InChI=1S/C14H15FN2/c1-2-14(13-8-16-9-17-13)6-10-3-4-12(15)5-11(10)7-14/h3-5,8-9H,2,6-7H2,1H3,(H,16,17)",CCC1(CC2=C(C1)C=C(C=C2)F)C3=CN=CN3,KXSUAWAUCNFBQJ-UHFFFAOYSA-N,9,3.1,NA,NA,NA,10,NA,1,3,NA,NA,NA,NA,847,NA,85,254,NA,3,14
213046,Lurasidone,492.7,C28H36N4O2S,"InChI=1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1",C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O,PQXKDMSYBGKCJA-CVTJIBDQSA-N,13,5.4,1,2,NA,6,3,1,12,NA,61,121,NA,363,182,61,727,NA,6,25
213056,Eglumetad,185.18,C8H11NO4,"InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1",C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N,VTAARTQTOOYTES-RGDLXGNYSA-N,10,-3.2,6,NA,1,13,NA,9,9,NA,407,NA,68,883,NA,611,611,NA,5,38
213536,Isopropylamphetamine,177.29,C12H19N,"InChI=1S/C12H19N/c1-10(2)13-11(3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3",CC(C)NC(C)CC1=CC=CC=C1,PJXXJRMRHFYMEY-UHFFFAOYSA-N,5,2.9,6,4,1,NA,NA,NA,NA,NA,499,333,83,NA,NA,NA,NA,NA,3,11
214348,Deferasirox,373.4,C21H15N3O4,"InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)",C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O,BOFQWVMAQOTZIW-UHFFFAOYSA-N,15,3.8,5,NA,NA,3,NA,13,NA,NA,281,NA,NA,168,NA,730,NA,NA,3,21
214350,Flindokalner,359.7,C16H10ClF4NO2,"InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1",COC1=C(C=C(C=C1)Cl)[C@]2(C3=C(C=C(C=C3)C(F)(F)F)NC2=O)F,ULYONBAOIMCNEH-HNNXBMFYSA-N,10,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
214351,Ilaprazole,366.4,C19H18N4O2S,"InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)",CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)OC,HRRXCXABAPSOCP-UHFFFAOYSA-N,7,2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
216208,Capromorelin,505.6,C28H35N5O4,"InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1",CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3=NN(C(=O)[C@@]3(C2)CC4=CC=CC=C4)C)N,KVLLHLWBPNCVNR-SKCUWOTOSA-N,10,1.1,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,NA,NA,2,2
216210,Dabigatran,471.5,C25H25N7O3,"InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)",CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N,YBSJFWOBGCMAKL-UHFFFAOYSA-N,15,1.7,16,16,NA,1,NA,5,NA,NA,745,745,NA,47,NA,233,NA,NA,4,38
216239,Sorafenib,464.8,C21H16ClF3N4O3,"InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)",CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,MLDQJTXFUGDVEO-UHFFFAOYSA-N,16,4.1,6,NA,1,1,NA,12,NA,NA,252,NA,42,42,NA,504,NA,NA,4,20
216297,"2-Nonenal, 4-oxo-",154.21,C9H14O2,"InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3",CCCCCC(=O)C=CC=O,SEPPVOUBHWNCAW-UHFFFAOYSA-N,4,1.6,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
216305,Alagebrium,232.32,C13H14NOS,"InChI=1S/C13H14NOS/c1-10-11(2)16-9-14(10)8-13(15)12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3/q+1",CC1=C(SC=[N+]1CC(=O)C2=CC=CC=C2)C,LYLFQLCLUXOFOL-UHFFFAOYSA-N,6,3.4,2,NA,NA,NA,NA,3,NA,NA,146,NA,NA,NA,NA,219,NA,NA,2,5
216325,Succinobucol,616.9,C35H52O5S2,"InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C,RKSMVPNZHBRNNS-UHFFFAOYSA-N,9,10.9,NA,NA,2,2,NA,2,NA,NA,NA,NA,149,149,NA,149,NA,NA,3,6
216326,Lenalidomide,259.26,C13H13N3O3,"InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)",C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N,GOTYRUGSSMKFNF-UHFFFAOYSA-N,15,-0.5,3,3,NA,4,NA,9,1,NA,138,138,NA,184,NA,415,46,NA,5,20
216327,Senicapoc,323.3,C20H15F2NO,"InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)",C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)C(=O)N,SCTZUZTYRMOMKT-UHFFFAOYSA-N,9,4.1,2,NA,NA,2,NA,1,NA,NA,147,NA,NA,147,NA,74,NA,NA,3,5
216345,Nutlin-3,581.5,C30H30Cl2N4O4,"InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)",CC(C)OC1=C(C=CC(=C1)OC)C2=NC(C(N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl,BDUHCSBCVGXTJM-UHFFFAOYSA-N,9,5.2,3,3,NA,1,NA,4,NA,NA,178,178,NA,59,NA,237,NA,NA,4,11
216416,Lasofoxifene,413.5,C28H31NO2,"InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1",C1CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](CCC4=C3C=CC(=C4)O)C5=CC=CC=C5,GXESHMAMLJKROZ-IAPPQJPRSA-N,14,6.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,1,2
216470,"(2R,3S)-3-(Formyl-hydroxyamino)-2-(2-methyl-1-propyl)-4-methylpentanoic acid, ((1S,2S)-2-methyl-1-(2-pyridylcarbamoyl)-1-butyl)amide",420.5,C22H36N4O4,"InChI=1S/C22H36N4O4/c1-7-16(6)19(22(29)24-18-10-8-9-11-23-18)25-21(28)17(12-14(2)3)20(15(4)5)26(30)13-27/h8-11,13-17,19-20,30H,7,12H2,1-6H3,(H,25,28)(H,23,24,29)/t16-,17+,19-,20-/m0/s1",CC[C@H](C)[C@@H](C(=O)NC1=CC=CC=N1)NC(=O)[C@H](CC(C)C)[C@H](C(C)C)N(C=O)O,SMZPWUUYPYYHIV-HNJRGHQBSA-N,7,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
217214,Isoapocodeine,281.3,C18H19NO2,"InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(20)18(21-2)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1",CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)OC,SMJNKYXAZPPMTE-CQSZACIVSA-N,4,2.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
217390,Spermine dialdehyde,200.28,C10H20N2O2,"InChI=1S/C10H20N2O2/c13-9-3-7-11-5-1-2-6-12-8-4-10-14/h9-12H,1-8H2",C(CCNCCC=O)CNCCC=O,WPBJCXUUUSDQJO-UHFFFAOYSA-N,6,-1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
218066,17-Oxosparteine,248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13-,14+/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@H]2C1)C(=O)N4[C@H]3CCCC4,YQMWQSMYVPLYDI-RFQIPJPRSA-N,5,1.7,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
218580,(1S)-(+)-10-Camphorsulfonic acid,232.3,C10H16O4S,"InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)/t7?,10-/m1/s1",CC1(C2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C,MIOPJNTWMNEORI-OMNKOJBGSA-N,6,0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
219015,N-(2-(1H-Indol-3-yl)ethyl)adenosine,410.4,C20H22N6O4,"InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-25-15-18(23-9-24-19(15)26)21-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,27-29H,5-6,8H2,(H,21,23,24)/t14-,16-,17-,20-/m1/s1",C1=CC=C2C(=C1)C(=CN2)CCNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O,QGCNEMXXKWZPHR-WVSUBDOOSA-N,5,1.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
219018,n-[(2r)-2-(6-Chloro-5-methoxy-1h-indol-3-yl)propyl]acetamide,280.75,C14H17ClN2O2,"InChI=1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1",C[C@@H](CNC(=O)C)C1=CNC2=CC(=C(C=C21)OC)Cl,RKHCTAKUYDTFHE-QMMMGPOBSA-N,8,2.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,86,NA,172,NA,NA,2,3
219024,Regadenoson,390.35,C15H18N8O5,"InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1",CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N,LZPZPHGJDAGEJZ-AKAIJSEGSA-N,14,-1.5,2,NA,NA,5,NA,1,NA,NA,126,NA,NA,314,NA,63,NA,NA,3,8
219042,Epitalon,390.35,C14H22N4O9,"InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24)/t6-,7-,8-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N,HGHOBRRUMWJWCU-FXQIFTODSA-N,4,-5.5,3,NA,NA,NA,NA,1,NA,NA,215,NA,NA,NA,NA,72,NA,NA,2,4
219050,Roxindole,346.5,C23H26N2O,"InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2",C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O,HGEYJZMMUGWEOT-UHFFFAOYSA-N,11,4.6,NA,NA,NA,1,1,NA,1,NA,NA,NA,NA,90,90,NA,90,NA,3,3
219077,Osanetant,606.6,C35H41Cl2N3O2,"InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1",CC(=O)N(C)C1(CCN(CC1)CCC[C@@]2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5,DZOJBGLFWINFBF-UMSFTDKQSA-N,12,7,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,142,NA,71,71,NA,3,4
219078,Lacosamide,250.29,C13H18N2O3,"InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1",CC(=O)N[C@H](COC)C(=O)NCC1=CC=CC=C1,VPPJLAIAVCUEMN-GFCCVEGCSA-N,15,0.3,6,1,1,NA,NA,8,NA,NA,339,57,57,NA,NA,452,NA,NA,4,16
219100,Idronoxil,240.25,C15H12O3,"InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2",C1C(=CC2=C(O1)C=C(C=C2)O)C3=CC=C(C=C3)O,ZZUBHVMHNVYXRR-UHFFFAOYSA-N,13,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
219101,Traxoprodil,327.4,C20H25NO3,"InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1",C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O,QEMSVZNTSXPFJA-HNAYVOBHSA-N,11,2.3,2,NA,1,5,1,6,7,NA,142,NA,85,356,71,427,498,NA,6,22
219402,Glucurolactone,176.12,C6H8O6,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H",C(=O)C(C1C(C(C(=O)O1)O)O)O,UYUXSRADSPPKRZ-UHFFFAOYSA-N,8,-1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
219833,Pregnanediol,320.5,C21H36O2,"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O,YWYQTGBBEZQBGO-BERLURQNSA-N,11,5.2,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
220272,"Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate",260.29,C14H16N2O3,"InChI=1S/C14H16N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H2,15,16,18)",CCOC(=O)C1=C(NC(=O)NC1C2=CC=CC=C2)C,URMNHHAUVFEMIG-UHFFFAOYSA-N,8,1.4,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
220376,4-(Methylsulfonyl)benzaldehyde,184.21,C8H8O3S,"InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3",CS(=O)(=O)C1=CC=C(C=C1)C=O,PSVPUHBSBYJSMQ-UHFFFAOYSA-N,7,-0.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
220401,Demecolcine,371.4,C21H25NO5,"InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1",CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,NNJPGOLRFBJNIW-HNNXBMFYSA-N,13,1.4,5,NA,1,NA,NA,1,1,NA,287,NA,57,NA,NA,57,57,NA,4,8
220531,Methioprim,171.22,C6H9N3OS,"InChI=1S/C6H9N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H2,7,8,9)",CSC1=NC=C(C(=N1)N)CO,XLVOWGDFXAVSFE-UHFFFAOYSA-N,5,0.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
221208,N-(2-Aminoethyl)-7-chloroquinolin-4-amine,221.68,C11H12ClN3,"InChI=1S/C11H12ClN3/c12-8-1-2-9-10(15-6-4-13)3-5-14-11(9)7-8/h1-3,5,7H,4,6,13H2,(H,14,15)",C1=CC2=C(C=CN=C2C=C1Cl)NCCN,XBDASFGJHWAFFE-UHFFFAOYSA-N,7,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
221227,"N,N'-Bis(salicylidene)-1,2-phenylenediamine",316.4,C20H16N2O2,"InChI=1S/C20H16N2O2/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24/h1-14,23-24H",C1=CC=C(C(=C1)C=NC2=CC=CC=C2N=CC3=CC=CC=C3O)O,HXFYGSOGECBSOY-UHFFFAOYSA-N,7,4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
221260,"2,2-Bis(tert-butylperoxy)butane",234.33,C12H26O4,"InChI=1S/C12H26O4/c1-9-12(8,15-13-10(2,3)4)16-14-11(5,6)7/h9H2,1-8H3",CCC(C)(OOC(C)(C)C)OOC(C)(C)C,HQOVXPHOJANJBR-UHFFFAOYSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
221373,Protolichesterinic acid,324.5,C19H32O4,"InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)",CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O,WZYZDHVPSZCEEP-UHFFFAOYSA-N,6,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
221493,Cholic acid,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,BHQCQFFYRZLCQQ-OELDTZBJSA-N,15,3.6,20,3,1,5,NA,15,1,NA,921,138,61,230,NA,690,46,NA,6,45
222154,Proscillaridin A,530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24?,25?,26?,27?,28-,29+,30-/m0/s1",CC1C(C(C(C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-OWBILYANSA-N,8,1.9,5,NA,NA,NA,NA,NA,NA,NA,367,NA,NA,NA,NA,NA,NA,NA,1,5
222284,beta-Sitosterol,414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,KZJWDPNRJALLNS-VJSFXXLFSA-N,13,9.3,30,9,1,6,NA,22,2,NA,1541,462,51,308,NA,1130,103,NA,6,70
222285,Erythritol,122.12,C4H10O4,"InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+",C([C@H]([C@H](CO)O)O)O,UNXHWFMMPAWVPI-ZXZARUISSA-N,15,-2.3,1,1,NA,NA,NA,2,NA,NA,61,61,NA,NA,NA,123,NA,NA,3,4
222471,2-Benzylidenehexanoic acid,204.26,C13H16O2,"InChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)",CCCCC(=CC1=CC=CC=C1)C(=O)O,RQQOKGOWIHSMCK-UHFFFAOYSA-N,2,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
222515,Brasilin,286.28,C16H14O5,"InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2",C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4)O)O)O)O,UWHUTZOCTZJUKC-UHFFFAOYSA-N,8,1.5,3,NA,NA,2,NA,1,NA,NA,216,NA,NA,144,NA,72,NA,NA,3,6
222528,Deoxycholic acid,392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,KXGVEGMKQFWNSR-LLQZFEROSA-N,14,4.9,5,2,NA,5,NA,9,1,NA,244,113,NA,244,NA,440,57,NA,5,22
222529,Cholesterol acetate,428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-UHFFFAOYSA-N,6,9.1,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
222548,Isodrin,364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10-,11+",C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@@]4(C(=C([C@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-SEIHLVFNSA-N,13,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
222757,Estradiol benzoate,376.5,C25H28O3,"InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5,UYIFTLBWAOGQBI-BZDYCCQFSA-N,17,4.5,12,NA,NA,4,NA,14,NA,NA,631,NA,NA,210,NA,736,NA,NA,3,30
222786,Cortisone,360.4,C21H28O5,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,MFYSYFVPBJMHGN-ZPOLXVRWSA-N,14,1.5,14,11,NA,1,NA,13,NA,NA,585,460,NA,42,NA,543,NA,NA,4,39
222805,"6beta,11alpha-Dihydroxyprogesterone",346.5,C21H30O4,"InChI=1S/C21H30O4/c1-11(22)14-4-5-15-13-9-17(24)16-8-12(23)6-7-20(16,2)19(13)18(25)10-21(14,15)3/h8,13-15,17-19,24-25H,4-7,9-10H2,1-3H3/t13-,14+,15-,17+,18+,19+,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)O)C,KDHBHXVDYRGRDL-KDZLLLCRSA-N,4,1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
222907,DHbetaE,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3",COC1CC=C2CCN3C2(C1)C4=C(CC3)COC(=O)C4,ALSKYCOJJPXPFS-UHFFFAOYSA-N,4,0,2,NA,NA,1,NA,1,NA,NA,153,NA,NA,77,NA,77,NA,NA,3,4
222958,"3-Phenyl-1,1,1-Trifluoropropan-2-One",188.15,C9H7F3O,"InChI=1S/C9H7F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5H,6H2",C1=CC=C(C=C1)CC(=O)C(F)(F)F,IAJKTOIWQHTZOS-UHFFFAOYSA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
223158,3-Benzylideneoxolan-2-one,174.2,C11H10O2,"InChI=1S/C11H10O2/c12-11-10(6-7-13-11)8-9-4-2-1-3-5-9/h1-5,8H,6-7H2",C1COC(=O)C1=CC2=CC=CC=C2,TWDMVZSYTMJVEK-UHFFFAOYSA-N,3,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
223368,Equilin,268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1",C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O,WKRLQDKEXYKHJB-HFTRVMKXSA-N,14,2.9,7,NA,NA,1,NA,5,NA,NA,512,NA,NA,73,NA,366,NA,NA,3,13
223407,"Androst-5-ene-3beta,17beta-diol",290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3",CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C,QADHLRWLCPCEKT-UHFFFAOYSA-N,5,3.5,2,2,1,1,NA,2,NA,NA,139,139,70,70,NA,139,NA,NA,5,8
223997,Adrenosterone,300.4,C19H24O3,"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C,RZRPTBIGEANTGU-IRIMSJTPSA-N,9,1.6,2,NA,NA,NA,NA,1,1,NA,122,NA,NA,NA,NA,61,61,NA,3,4
223998,17alpha-Dihydroequilenin,268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17+,18-/m0/s1",C[C@]12CCC3=C([C@@H]1CC[C@H]2O)C=CC4=C3C=CC(=C4)O,RYWZPRVUQHMJFF-KSZLIROESA-N,8,3.8,3,NA,NA,1,NA,5,NA,NA,248,NA,NA,83,NA,413,NA,NA,3,9
224134,2-(9-Oxo-9H-fluoren-2-ylcarbamoyl)benzoic acid,343.3,C21H13NO4,"InChI=1S/C21H13NO4/c23-19-15-6-2-1-5-13(15)14-10-9-12(11-18(14)19)22-20(24)16-7-3-4-8-17(16)21(25)26/h1-11H,(H,22,24)(H,25,26)",C1=CC=C2C(=C1)C3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O,AFLSVPDXCXLNDA-UHFFFAOYSA-N,5,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
224859,Petcm,240.5,C8H8Cl3NO,"InChI=1S/C8H8Cl3NO/c9-8(10,11)7(13)5-6-1-3-12-4-2-6/h1-4,7,13H,5H2",C1=CN=CC=C1CC(C(Cl)(Cl)Cl)O,NGTDJJKTGRNNAU-UHFFFAOYSA-N,7,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
224969,"2-Amino-3,3-diphenylpropanoic acid",241.28,C15H15NO2,"InChI=1S/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)",C1=CC=C(C=C1)C(C2=CC=CC=C2)C(C(=O)O)N,PECGVEGMRUZOML-UHFFFAOYSA-N,4,0,17,NA,1,3,NA,2,NA,NA,1280,NA,75,226,NA,151,NA,NA,4,23
225609,Fludrocortisone acetate,422.5,C23H31FO6,"InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1",CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O,SYWHXTATXSMDSB-GSLJADNHSA-N,14,1.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,2,2
225688,alpha-Amyrenol,426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3",CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C,FSLPMRQHCOLESF-UHFFFAOYSA-N,5,9,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
225689,beta-Amyrenol,426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C,JFSHUTJDVKUMTJ-UHFFFAOYSA-N,7,9.2,6,NA,1,1,NA,8,1,NA,392,NA,65,65,NA,523,65,NA,5,17
225710,Methylcysteine,135.19,C4H9NO2S,"InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)",CSCC(C(=O)O)N,IDIDJDIHTAOVLG-UHFFFAOYSA-N,6,-2.7,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
226102,Phenyl(piperidin-4-yl)methanone,189.25,C12H15NO,"InChI=1S/C12H15NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-5,11,13H,6-9H2",C1CNCCC1C(=O)C2=CC=CC=C2,DDRCHUGHUHZNKZ-UHFFFAOYSA-N,8,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
226371,Liriodendrin,742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3",COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC,FFDULTAFAQRACT-UHFFFAOYSA-N,7,-1.4,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,75,NA,NA,2,3
227033,"4-(3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)",CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C,DGABKXLVXPYZII-UHFFFAOYSA-N,6,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
227037,Epoxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C,PRYIJAGAEJZDBO-ZEQHCUNVSA-N,10,8,7,1,NA,3,NA,6,NA,NA,487,70,NA,209,NA,417,NA,NA,4,17
227613,Aspidospermine,354.5,C22H30N2O2,"InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/t18-,20-,21-,22-/m1/s1",CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C,ARQOGCYMPUOVHK-ZHHKINOHSA-N,9,3.4,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,NA,NA,2,2
227773,3-(4-Aminophenyl)-1-phenylprop-2-en-1-one,223.27,C15H13NO,"InChI=1S/C15H13NO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H,16H2",C1=CC=C(C=C1)C(=O)C=CC2=CC=C(C=C2)N,ODCATTUUPYWMMI-UHFFFAOYSA-N,2,2.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
228129,"4H-Pyran-4-one, 3-hydroxy-2,6-dimethyl-",140.14,C7H8O3,"InChI=1S/C7H8O3/c1-4-3-6(8)7(9)5(2)10-4/h3,9H,1-2H3",CC1=CC(=O)C(=C(O1)C)O,XDEZVFBBUCLCGZ-UHFFFAOYSA-N,4,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
228397,"1,3-Difluoroacetone",94.06,C3H4F2O,InChI=1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2,C(C(=O)CF)F,HKIPCXRNASWFRU-UHFFFAOYSA-N,6,0.7,2,NA,NA,4,NA,5,1,NA,130,NA,NA,260,NA,325,65,NA,4,12
228491,Epipregnanolone,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C,AURFZBICLPNKBZ-GRWISUQFSA-N,8,4.9,2,NA,NA,1,NA,1,NA,NA,161,NA,NA,80,NA,80,NA,NA,3,4
228864,19-Norprogesterone,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C,NVUUMOOKVFONOM-GPBSYSOESA-N,7,3.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
229016,4'-Hydroxyflavone,238.24,C15H10O3,"InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H",C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)O,SHGLJXBLXNNCTE-UHFFFAOYSA-N,10,3.2,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
229021,Methandriol,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14-,15+,16-,17-,18-,19-,20-/m0/s1",C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)O,WRWBCPJQPDHXTJ-DTMQFJJTSA-N,12,3.7,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,NA,NA,NA,NA,NA,1,2
229468,"2,2,2-Trichloro-1-phenylethanone",223.5,C8H5Cl3O,"InChI=1S/C8H5Cl3O/c9-8(10,11)7(12)6-4-2-1-3-5-6/h1-5H",C1=CC=C(C=C1)C(=O)C(Cl)(Cl)Cl,OAMHTTBNEJBIKA-UHFFFAOYSA-N,5,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
229851,"2-[2-(1,3-Benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one",274.27,C15H14O5,"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3",COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3,GTEXBOVBADJOQH-UHFFFAOYSA-N,4,2.4,3,NA,NA,NA,NA,1,NA,NA,231,NA,NA,NA,NA,77,NA,NA,2,4
230076,Mitramycin,1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3",CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-UHFFFAOYSA-N,14,0.6,3,NA,4,6,NA,9,NA,NA,191,NA,255,383,NA,574,NA,NA,4,22
230280,1H-Indol-3-amine,132.16,C8H8N2,"InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2",C1=CC=C2C(=C1)C(=CN2)N,TXQAZWIBPGKHOX-UHFFFAOYSA-N,4,1.9,6,4,1,3,NA,11,NA,NA,393,262,66,197,NA,721,NA,NA,5,25
230370,"1,3-Bis(tosyloxy)propane",384.5,C17H20O6S2,"InChI=1S/C17H20O6S2/c1-14-4-8-16(9-5-14)24(18,19)22-12-3-13-23-25(20,21)17-10-6-15(2)7-11-17/h4-11H,3,12-13H2,1-2H3",CC1=CC=C(C=C1)S(=O)(=O)OCCCOS(=O)(=O)C2=CC=C(C=C2)C,ODVREDGIWSDQFD-UHFFFAOYSA-N,5,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
230373,3-Aminopyridazine,95.1,C4H5N3,"InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)",C1=CC(=NN=C1)N,LETVJWLLIMJADE-UHFFFAOYSA-N,7,-1.2,5,NA,NA,1,NA,2,NA,NA,421,NA,NA,84,NA,168,NA,NA,3,8
230580,3-(1H-Indol-3-yl)propanohydrazide,203.24,C11H13N3O,"InChI=1S/C11H13N3O/c12-14-11(15)6-5-8-7-13-10-4-2-1-3-9(8)10/h1-4,7,13H,5-6,12H2,(H,14,15)",C1=CC=C2C(=C1)C(=CN2)CCC(=O)NN,ORDWJFLEEAHMJF-UHFFFAOYSA-N,6,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
230748,"9,10-Dihydro-9,10[1',2']-benzenoanthracene-1,4-dione",284.3,C20H12O2,"InChI=1S/C20H12O2/c21-15-9-10-16(22)20-18-12-6-2-1-5-11(12)17(19(15)20)13-7-3-4-8-14(13)18/h1-10,17-18H",C1=CC=C2C3C4=CC=CC=C4C(C2=C1)C5=C3C(=O)C=CC5=O,GCHPUOHXXCNSQL-UHFFFAOYSA-N,7,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
230915,3-Indolinone,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-4,9H,5H2",C1C(=O)C2=CC=CC=C2N1,LIRDJALZRPAZOR-UHFFFAOYSA-N,5,1.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
230920,Exoborneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10-/m1/s1",C[C@]12CC[C@@H](C1(C)C)C[C@@H]2O,DTGKSKDOIYIVQL-KHQFGBGNSA-N,13,2.7,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
231345,"(1r,3r)-1-Aminocyclopentane-1,3-dicarboxylic acid",173.17,C7H11NO4,"InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7-/m1/s1",C1C[C@@](C[C@@H]1C(=O)O)(C(=O)O)N,YFYNOWXBIBKGHB-CLZZGJSISA-N,7,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
231502,"1-Methyl-3,4-dihydroisoquinoline",145.2,C10H11N,"InChI=1S/C10H11N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5H,6-7H2,1H3",CC1=NCCC2=CC=CC=C12,JZZLDIIDMFCOGF-UHFFFAOYSA-N,6,1.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
231553,"1,3-Dimethyl-1,3-dihydro-2H-benzimidazol-2-one",162.19,C9H10N2O,"InChI=1S/C9H10N2O/c1-10-7-5-3-4-6-8(7)11(2)9(10)12/h3-6H,1-2H3",CN1C2=CC=CC=C2N(C1=O)C,NOJXCBIUEXCLMZ-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
232990,Neohesperidin,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-UHFFFAOYSA-N,7,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
232997,Naphthalene-2-sulfonamide,207.25,C10H9NO2S,"InChI=1S/C10H9NO2S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H2,11,12,13)",C1=CC=C2C=C(C=CC2=C1)S(=O)(=O)N,SWBLLSQMOMPTMC-UHFFFAOYSA-N,9,0.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
233104,Heptyl carbamate,159.23,C8H17NO2,"InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H2,9,10)",CCCCCCCOC(=O)N,AXMPFOXRWZXZFA-UHFFFAOYSA-N,6,2.4,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
234096,Nitogenin,414.6,C27H42O3,"InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3",CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1,WQLVFSAGQJTQCK-UHFFFAOYSA-N,5,5.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
234441,"Rel-(8r,8'r)-dimethyl-(7s,7'r)-bis(3,4-methylenedioxyphenyl)tetrahydro-furan",340.4,C20H20O5,"InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3",CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C,QFUXQRHAJWXPGP-UHFFFAOYSA-N,3,4.1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
234475,"4-(1,3-Benzothiazol-2-yl)aniline",226.3,C13H10N2S,"InChI=1S/C13H10N2S/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2",C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)N,WKRCOZSCENDENK-UHFFFAOYSA-N,9,3.6,5,NA,NA,NA,NA,NA,NA,NA,391,NA,NA,NA,NA,NA,NA,NA,1,5
234566,Caulophylline,204.27,C12H16N2O,"InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3",CN1CC2CC(C1)C3=CC=CC(=O)N3C2,CULUKMPMGVXCEI-UHFFFAOYSA-N,8,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
234817,"4-[(3S,3Ar,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol",358.4,C20H22O6,"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3",COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O,HGXBRUKMWQGOIE-UHFFFAOYSA-N,6,2.3,2,1,NA,NA,NA,3,NA,NA,139,69,NA,NA,NA,208,NA,NA,3,6
234907,Isohexestrol,270.4,C18H22O2,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18-/m0/s1",CC[C@@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O,PBBGSZCBWVPOOL-ROUUACIJSA-N,11,5.2,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,208,NA,278,69,NA,3,8
235244,"4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3",CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC,AQASRZOCERRGBL-UHFFFAOYSA-N,6,6.7,8,NA,NA,NA,NA,2,NA,NA,585,NA,NA,NA,NA,146,NA,NA,2,10
235496,"10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-17,20-21H,3-11H2,1-2H3",CC12CCC3C(C1CC(C2)O)CCC4C3(CCC(C4)O)C,KVUXYQHEESDGIJ-UHFFFAOYSA-N,5,4.4,4,NA,NA,1,NA,5,1,NA,250,NA,NA,63,NA,313,63,NA,4,11
235719,3-Nitrotyrosine,226.19,C9H10N2O5,"InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)",C1=CC(=C(C=C1CC(C(=O)O)N)[N+](=O)[O-])O,FBTSQILOGYXGMD-UHFFFAOYSA-N,6,-2,83,14,10,73,NA,127,14,2,4379,739,528,3852,NA,6701,739,106,7,323
235905,Allylestrenol,300.5,C21H32O,"InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=CCCC[C@H]34,ATXHVCQZZJYMCF-XUDSTZEESA-N,14,5.3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
236184,"Uridine, 5-bromo-2'-deoxy-",307.1,C9H11BrN2O5,"InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)",C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O,WOVKYSAHUYNSMH-UHFFFAOYSA-N,7,-0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
236702,Dexamethasone acetate,434.5,C24H31FO6,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C,AKUJBENLRBOFTD-RPRRAYFGSA-N,13,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
236984,Methyl 2-aminopyridine-4-carboxylate,152.15,C7H8N2O2,"InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3,(H2,8,9)",COC(=O)C1=CC(=NC=C1)N,SVWWNEYBEFASMP-UHFFFAOYSA-N,6,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
237332,5-Hydroxymethylfurfural,126.11,C6H6O3,"InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2",C1=C(OC(=C1)C=O)CO,NOEGNKMFWQHSLB-UHFFFAOYSA-N,16,-0.6,9,NA,NA,1,NA,4,NA,NA,560,NA,NA,62,NA,249,NA,NA,3,14
237859,Quinoxalin-6-amine,145.16,C8H7N3,"InChI=1S/C8H7N3/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H,9H2",C1=CC2=NC=CN=C2C=C1N,MSGRFBKVMUKEGZ-UHFFFAOYSA-N,8,0.9,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,186,NA,186,NA,NA,2,4
238663,"4,5-Dihydro-1,3-oxazol-2-amine",86.09,C3H6N2O,"InChI=1S/C3H6N2O/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)",C1COC(=N1)N,YAXGBZDYGZBRBQ-UHFFFAOYSA-N,6,-0.8,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,NA,NA,NA,NA,NA,1,3
239041,Propargylamine,55.08,C3H5N,"InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2",C#CCN,JKANAVGODYYCQF-UHFFFAOYSA-N,9,-0.4,39,5,2,41,2,38,9,5,2724,349,140,2864,140,2655,629,349,8,141
239872,4-Phenylsulfanyl-butan-2-one,180.27,C10H12OS,"InChI=1S/C10H12OS/c1-9(11)7-8-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3",CC(=O)CCSC1=CC=CC=C1,AMQQWFLSHDKPPI-UHFFFAOYSA-N,3,2.1,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
241903,Vincaleukoblastine,811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1",CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-XQKSVPLYSA-N,16,3.7,13,3,NA,5,NA,14,1,NA,564,130,NA,217,NA,608,43,NA,5,36
242249,1-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide,308.29,C17H12N2O4,"InChI=1S/C17H12N2O4/c20-16-14-7-2-1-4-11(14)8-9-15(16)17(21)18-12-5-3-6-13(10-12)19(22)23/h1-10,20H,(H,18,21)",C1=CC=C2C(=C1)C=CC(=C2O)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-],CPIKPLOLVMTKGG-UHFFFAOYSA-N,7,4,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
242332,"5alpha-Androstane-3beta,17beta-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O,CBMYJHIOYJEBSB-YSZCXEEOSA-N,13,4.2,2,NA,NA,NA,NA,2,NA,NA,128,NA,NA,NA,NA,128,NA,NA,2,4
242486,"5,6,7,4'-Tetramethoxyflavanone",344.4,C19H20O6,"InChI=1S/C19H20O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-8,10,14H,9H2,1-4H3",COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC,AENXIAWIJGWYCP-UHFFFAOYSA-N,7,2.8,1,NA,NA,NA,NA,2,NA,NA,93,NA,NA,NA,NA,186,NA,NA,2,3
242879,"2-(4-Fluorophenyl)-1,3-benzothiazole",229.27,C13H8FNS,InChI=1S/C13H8FNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)F,MWIDLEVLPMTJDU-UHFFFAOYSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
242928,"2,3-Octanediol",146.23,C8H18O2,"InChI=1S/C8H18O2/c1-3-4-5-6-8(10)7(2)9/h7-10H,3-6H2,1-2H3",CCCCCC(C(C)O)O,XMTUJCWABCYSIV-UHFFFAOYSA-N,4,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
242965,2-(2-Phenylethenyl)-1h-benzimidazole,220.27,C15H12N2,"InChI=1S/C15H12N2/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H,(H,16,17)",C1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3N2,QQLPPRIZUPEKMV-UHFFFAOYSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
243725,Dihydrorotenone,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16-,20-,21+/m1/s1",CC(C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,DTFARBHXORYQBF-HBGVWJBISA-N,10,4.2,NA,NA,1,7,NA,6,2,NA,NA,NA,83,582,NA,499,166,NA,4,16
244898,Lumicolchicine,399.4,C22H25NO6,"InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1",CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@H]4[C@@H]3C=C(C4=O)OC)OC)OC)OC,VKPVZFOUXUQJMW-FHSNZYRGSA-N,8,1.3,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
245005,Aconitine,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-XTHSEXKGSA-N,10,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
246520,Cholesteryl palmitate,625.1,C43H76O2,"InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,BBJQPKLGPMQWBU-JADYGXMDSA-N,9,16.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
246983,Lanosterol,426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,CAHGCLMLTWQZNJ-BQNIITSRSA-N,10,8.9,11,2,7,1,NA,12,NA,NA,652,119,415,59,NA,712,NA,NA,5,33
247304,2-Hydroxyestradiol,288.4,C18H24O3,"InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O,DILDHNKDVHLEQB-XSSYPUMDSA-N,12,3.7,1,NA,NA,1,NA,3,1,NA,66,NA,NA,66,NA,197,66,NA,4,6
247669,"6,7-Dimethylquinoxaline",158.2,C10H10N2,"InChI=1S/C10H10N2/c1-7-5-9-10(6-8(7)2)12-4-3-11-9/h3-6H,1-2H3",CC1=CC2=NC=CN=C2C=C1C,JOAAHJHQXOCSAW-UHFFFAOYSA-N,5,2.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
247704,(S)-Adrenaline,183.2,C9H13NO3,"InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1",CNC[C@H](C1=CC(=C(C=C1)O)O)O,UCTWMZQNUQWSLP-SECBINFHSA-N,13,-1.4,37,9,2,75,NA,34,21,NA,1497,364,81,3035,NA,1376,850,NA,6,178
247839,Medrysone,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1",C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)C(=O)C,GZENKSODFLBBHQ-ILSZZQPISA-N,14,2.7,1,1,NA,1,NA,NA,NA,NA,67,67,NA,67,NA,NA,NA,NA,3,3
247987,"5,6-Dichloronicotinic acid",192,C6H3Cl2NO2,"InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)",C1=C(C=NC(=C1Cl)Cl)C(=O)O,RNRLTTNKVLFZJS-UHFFFAOYSA-N,6,2,2,1,NA,NA,NA,1,NA,NA,191,96,NA,NA,NA,96,NA,NA,3,4
248271,Methenolone enanthate,414.6,C27H42O3,"InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1",CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C(=CC(=O)C4)C)C)C,TXUICONDJPYNPY-FRXWOFFRSA-N,10,6.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
248425,Purine riboside,252.23,C10H12N4O4,"InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2",C1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O,MRWXACSTFXYYMV-UHFFFAOYSA-N,9,-0.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
249286,cis-Thujone,152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1",C[C@H]1[C@@H]2C[C@]2(CC1=O)C(C)C,USMNOWBWPHYOEA-NRPADANISA-N,5,2.3,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,NA,NA,NA,NA,NA,1,2
249866,20alpha-Dihydroprogesterone,316.5,C21H32O2,"InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3",CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,RWBRUCCWZPSBFC-UHFFFAOYSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
250396,"2-[13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-UHFFFAOYSA-N,4,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
250397,CID 250397,954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)",C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-UHFFFAOYSA-N,7,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
250876,Antibiotic from Streptomyces nogalater,787.8,C39H49NO16,"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19-,24-,25-,29-,31+,32?,33?,35-,36?,37-,38-,39?/m0/s1",CC1C(C(C(C(O1)O[C@H]2C[C@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)O[C@@H]7[C@H]([C@@H]([C@H]([C@]6(O7)C)O)N(C)C)O)O)C(=O)OC)(C)O)OC)(C)OC)OC,KGTDRFCXGRULNK-QNQBSKBHSA-N,8,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
251462,"2-Amino-3-(2,4-dihydroxyphenyl)propanoic acid",197.19,C9H11NO4,"InChI=1S/C9H11NO4/c10-7(9(13)14)3-5-1-2-6(11)4-8(5)12/h1-2,4,7,11-12H,3,10H2,(H,13,14)",C1=CC(=C(C=C1O)O)CC(C(=O)O)N,UTIMIHJZXIJZKZ-UHFFFAOYSA-N,5,-2.1,NA,NA,NA,3,NA,3,2,NA,NA,NA,NA,254,NA,254,169,NA,3,8
251561,Lamuran,352.4,C21H24N2O3,"InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3",CC1C2CN3CCC4=C(C3CC2C(=CO1)C(=O)OC)NC5=CC=CC=C45,GRTOGORTSDXSFK-UHFFFAOYSA-N,9,2.7,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
251636,Mibolerone,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1",C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O,PTQMMNYJKCSPET-OMHQDGTGSA-N,13,3.2,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
251645,"2-Methyl-1-phenyl-3,4-dihydro-1H-isoquinoline",223.31,C16H17N,"InChI=1S/C16H17N/c1-17-12-11-13-7-5-6-10-15(13)16(17)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3",CN1CCC2=CC=CC=C2C1C3=CC=CC=C3,MKANNBGMJZQSFY-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
252320,Uleine,266.4,C18H22N2,"InChI=1S/C18H22N2/c1-4-12-13-9-10-20(3)18(12)16-14-7-5-6-8-15(14)19-17(16)11(13)2/h5-8,12-13,18-19H,2,4,9-10H2,1,3H3",CCC1C2CCN(C1C3=C(C2=C)NC4=CC=CC=C43)C,MFFIRXGJJPPAMA-UHFFFAOYSA-N,5,3.5,2,1,NA,NA,NA,1,NA,NA,168,84,NA,NA,NA,84,NA,NA,3,4
252682,2-Hydroxy-4-(2-(tosyloxy)acetamido)benzoic acid,365.4,C16H15NO7S,"InChI=1S/C16H15NO7S/c1-10-2-5-12(6-3-10)25(22,23)24-9-15(19)17-11-4-7-13(16(20)21)14(18)8-11/h2-8,18H,9H2,1H3,(H,17,19)(H,20,21)",CC1=CC=C(C=C1)S(=O)(=O)OCC(=O)NC2=CC(=C(C=C2)C(=O)O)O,HWNUSGNZBAISFM-UHFFFAOYSA-N,8,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
253193,Pheophorbide a,592.7,C35H36N4O5,"InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1",CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C,RKEBXTALJSALNU-LDCXZXNSSA-N,9,2.7,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
253602,Anisomycin,265.3,C14H19NO4,"InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1",CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O,YKJYKKNCCRKFSL-RDBSUJKOSA-N,14,0.9,12,NA,1,2,NA,15,NA,NA,678,NA,57,113,NA,848,NA,NA,4,30
253613,"2,3-Diphenylbenzofuran",270.3,C20H14O,InChI=1S/C20H14O/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)21-20(19)16-11-5-2-6-12-16/h1-14H,C1=CC=C(C=C1)C2=C(OC3=CC=CC=C32)C4=CC=CC=C4,MPNFMCAOBNNFJF-UHFFFAOYSA-N,5,5.6,6,NA,NA,NA,NA,3,NA,NA,425,NA,NA,NA,NA,213,NA,NA,2,9
253856,Khellactone,262.26,C14H14O5,"InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3",CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)O)O)C,HKXQUNNSKMWIKJ-UHFFFAOYSA-N,5,0.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
253994,4'-O-Methylnorbelladine,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3",COC1=C(C=C(C=C1)CNCCC2=CC=C(C=C2)O)O,SDLILULALIDNSO-UHFFFAOYSA-N,6,2.5,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,NA,NA,NA,1,4
254731,"2',3',5'-Triacetyluridine",370.31,C15H18N2O9,"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)",CC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,AUFUWRKPQLGTGF-UHFFFAOYSA-N,7,-0.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,2,2
255720,2-Amino-3-methoxybenzoic acid,167.16,C8H9NO3,"InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)",COC1=CC=CC(=C1N)C(=O)O,SXOPCLUOUFQBJV-UHFFFAOYSA-N,6,1.6,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
256065,Diethyl 4-nitrobenzylphosphonate,273.22,C11H16NO5P,"InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3",CCOP(=O)(CC1=CC=C(C=C1)[N+](=O)[O-])OCC,FORMFFDDQMCTCT-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
256406,Bis(2-amino-2-carboxyethyl)sulfide,208.24,C6H12N2O4S,"InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1",C([C@@H](C(=O)O)N)SCC(C(=O)O)N,DWPCPZJAHOETAG-WUCPZUCCSA-N,6,-6.3,2,1,NA,NA,NA,6,NA,NA,140,70,NA,NA,NA,420,NA,NA,3,9
258809,Brahmic acid,504.7,C30H48O6,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)",CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O,PRAUVHZJPXOEIF-UHFFFAOYSA-N,5,4.4,2,1,NA,1,NA,4,NA,NA,152,76,NA,76,NA,304,NA,NA,4,8
258956,Acetylcaranine,313.3,C18H19NO4,"InChI=1S/C18H19NO4/c1-10(20)23-14-3-2-11-4-5-19-8-12-6-15-16(22-9-21-15)7-13(12)17(14)18(11)19/h2,6-7,14,17-18H,3-5,8-9H2,1H3/t14-,17-,18-/m1/s1",CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5,SEWQEQSXDGJDGG-ZTFGCOKTSA-N,5,1.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
258957,"(1R,13R,15R)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol",301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16?,17+/m0/s1",CO[C@@H]1C[C@@H]2[C@]3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-DMNNGBKGSA-N,5,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
259331,Estramustine,440.4,C23H31Cl2NO3,"InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl,FRPJXPJMRWBBIH-RBRWEJTLSA-N,14,4,3,NA,NA,NA,NA,NA,NA,NA,176,NA,NA,NA,NA,NA,NA,NA,1,3
259380,"2-(Hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol",301.25,C12H15NO8,"InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2",C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O,IFBHRQDFSNCLOZ-UHFFFAOYSA-N,4,-0.4,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,72,NA,NA,NA,72,2,2
259831,"4,4,4-Trifluorovaline",171.12,C5H8F3NO2,"InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)",CC(C(C(=O)O)N)C(F)(F)F,BAOLXXJPOPIBKA-UHFFFAOYSA-N,5,-1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
259846,Lupeol,426.7,C30H50O,"InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C,MQYXUWHLBZFQQO-QGTGJCAVSA-N,14,9.9,9,2,1,3,NA,6,NA,NA,535,119,59,178,NA,357,NA,NA,5,21
259992,"14,15beta-Epoxy-3beta-hydroxy-5beta-bufa-20,22-dienolide",384.5,C24H32O4,"InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3",CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O,ATLJNLYIJOCWJE-UHFFFAOYSA-N,5,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
260439,Cyclovirobuxine D,402.7,C26H46N2O,"InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16-,17+,18-,19-,20-,21-,23+,24-,25+,26-/m0/s1",C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)NC,GMNAPBAUIVITMI-ABNIRSKTSA-N,9,5.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,1,1
260534,Deacetylvindoline,414.5,C23H30N2O5,"InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1",CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C,ZDKMPOJNYNVYLA-PEGGBQQISA-N,5,2.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
260623,N1-Methyladenosine,281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3",CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O,GFYLSDSUCHVORB-UHFFFAOYSA-N,4,-1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
261160,1-Ethyl-1H-indole,145.2,C10H11N,"InChI=1S/C10H11N/c1-2-11-8-7-9-5-3-4-6-10(9)11/h3-8H,2H2,1H3",CCN1C=CC2=CC=CC=C21,QRRKZFCXXBFHSV-UHFFFAOYSA-N,5,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
261166,Lignan,458.5,C25H30O8,"InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3",CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C,PEIBIXYUYBVLDS-UHFFFAOYSA-N,6,3.8,17,3,NA,8,NA,34,3,NA,914,161,NA,430,NA,1828,161,NA,5,65
261491,Thujone,152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1",C[C@@H]1[C@H]2C[C@]2(CC1=O)C(C)C,USMNOWBWPHYOEA-MRTMQBJTSA-N,12,2.3,2,NA,NA,NA,NA,NA,NA,NA,140,NA,NA,NA,NA,NA,NA,NA,1,2
261513,6-Methyl-2-phenyl-1H-indole,207.27,C15H13N,"InChI=1S/C15H13N/c1-11-7-8-13-10-15(16-14(13)9-11)12-5-3-2-4-6-12/h2-10,16H,1H3",CC1=CC2=C(C=C1)C=C(N2)C3=CC=CC=C3,WHOVJSPCXWJPBL-UHFFFAOYSA-N,6,4.1,11,1,NA,NA,NA,1,NA,NA,699,64,NA,NA,NA,64,NA,NA,3,13
261591,"7H-Pyrrolo[2,3-d]pyrimidine",119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9)",C1=CNC2=NC=NC=C21,JJTNLWSCFYERCK-UHFFFAOYSA-N,7,0.7,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,139,NA,69,NA,NA,2,3
261793,"Methyl (15S,17R)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20?,22?/m0/s1",CC[C@@H]1C[C@H]2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-UJJRAQIYSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
261859,Gardenin A,418.4,C21H22O9,"InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3",COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O,MQBFFYQCZCKSBX-UHFFFAOYSA-N,8,3.2,NA,NA,NA,1,1,1,NA,NA,NA,NA,NA,86,86,86,NA,NA,3,3
262093,"2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione",310.4,C14H14O4S2,"InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2",C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO,MAASHDQFQDDECQ-UHFFFAOYSA-N,8,1.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
262425,"8-(Benzylsulfanylmethyl)-1,3-dimethyl-7H-purine-2,6-dione",316.4,C15H16N4O2S,"InChI=1S/C15H16N4O2S/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-22-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)",CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CSCC3=CC=CC=C3,FEHAMBYTUPDFJE-UHFFFAOYSA-N,5,1.6,3,1,NA,NA,NA,NA,NA,NA,260,87,NA,NA,NA,NA,NA,NA,2,4
262961,Allopregnan-3beta-ol-20-one,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3",CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,AURFZBICLPNKBZ-UHFFFAOYSA-N,8,4.9,60,8,NA,14,NA,68,1,NA,3304,441,NA,771,NA,3745,55,NA,5,151
263211,"Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2S,3S)-",386.4,C20H18O8,"InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1",CC1=CC=C(C=C1)C(=O)O[C@@H]([C@@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O,CMIBUZBMZCBCAT-HOTGVXAUSA-N,7,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
263364,6-Phenylhexanamide,191.27,C12H17NO,"InChI=1S/C12H17NO/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,13,14)",C1=CC=C(C=C1)CCCCCC(=O)N,FPOQQFPVMGNKJM-UHFFFAOYSA-N,4,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
264742,5-(2-Amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol,281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)",COC1=NC(=NC2=C1N=CN2C3CC(C(O3)CO)O)N,BCKDNMPYCIOBTA-UHFFFAOYSA-N,5,0.1,1,1,NA,NA,NA,2,1,NA,77,77,NA,NA,NA,154,77,NA,4,5
265237,Withaferin A,470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO,DBRXOUCRJQVYJQ-CKNDUULBSA-N,10,3.8,30,10,5,17,NA,52,1,NA,1737,579,289,984,NA,3011,58,NA,6,115
265546,"2-Amino-4,6-dichloropyrimidine-5-carbaldehyde",192,C5H3Cl2N3O,"InChI=1S/C5H3Cl2N3O/c6-3-2(1-11)4(7)10-5(8)9-3/h1H,(H2,8,9,10)",C(=O)C1=C(N=C(N=C1Cl)N)Cl,GOJUJUVQIVIZAV-UHFFFAOYSA-N,6,1.2,9,1,2,3,NA,3,NA,NA,570,63,127,190,NA,190,NA,NA,5,18
265703,"3,4-Flavandione",238.24,C15H10O3,"InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,15H",C1=CC=C(C=C1)C2C(=O)C(=O)C3=CC=CC=C3O2,YTAQZPGBTPDBPW-UHFFFAOYSA-N,5,2.7,NA,NA,1,1,NA,3,NA,NA,NA,NA,73,73,NA,218,NA,NA,3,5
266586,"2,3-Dimethylindole-4,7-dione",175.18,C10H9NO2,"InChI=1S/C10H9NO2/c1-5-6(2)11-10-8(13)4-3-7(12)9(5)10/h3-4,11H,1-2H3",CC1=C(NC2=C1C(=O)C=CC2=O)C,RUUQDFBLUDDOPY-UHFFFAOYSA-N,4,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
266934,Aicar,258.23,C9H14N4O5,"InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)",C1=NC(=C(N1C2C(C(C(O2)CO)O)O)N)C(=O)N,RTRQQBHATOEIAF-UHFFFAOYSA-N,7,-2.2,14,1,2,3,NA,14,1,NA,783,56,112,168,NA,783,56,NA,6,35
267247,Gaillardin,306.4,C17H22O5,"InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1",CC1=C[C@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)C(=C)C(=O)O2,UTPGJEROJZHISI-DFGCRIRUSA-N,6,1.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
267360,Sapindoside A,751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)",CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-UHFFFAOYSA-N,6,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
267400,Litsoeine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3",COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC,GVVXPMORGFYVOO-UHFFFAOYSA-N,7,2.6,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
267524,4-Hydroxyazobenzene-2-carboxylic acid,242.23,C13H10N2O3,"InChI=1S/C13H10N2O3/c16-10-6-7-12(11(8-10)13(17)18)15-14-9-4-2-1-3-5-9/h1-8,16H,(H,17,18)",C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)O)C(=O)O,CKWHWHUIUBKIER-UHFFFAOYSA-N,5,2.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
270840,"2-Hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone",334.5,C21H34O3,"InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3",CC12CCC(CC1CCC3C2CCC4(C3CCC4C(=O)CO)C)O,CYKYBWRSLLXBOW-UHFFFAOYSA-N,6,4.2,6,NA,NA,NA,NA,2,NA,NA,431,NA,NA,NA,NA,144,NA,NA,2,8
271117,Cyclopenin,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)",CN1C(=O)C2=CC=CC=C2NC(=O)C13C(O3)C4=CC=CC=C4,APLKWZASYUZSBL-UHFFFAOYSA-N,7,1.5,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
271605,"2,3,14,20,22,25-Hexahydroxycholest-7-en-6-one",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3",CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-UHFFFAOYSA-N,5,0.5,2,1,NA,1,NA,4,NA,NA,143,72,NA,72,NA,286,NA,NA,4,8
271607,Tazettine,331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3",CN1CC2(C3(C1CC(C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,YLWAQARRNQVEHD-UHFFFAOYSA-N,7,1,2,NA,NA,NA,NA,1,NA,NA,164,NA,NA,NA,NA,82,NA,NA,2,3
272499,"N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-phenyl-acrylamide",311.4,C19H21NO3,"InChI=1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)12-13-20-19(21)11-9-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)",COC1=C(C=C(C=C1)CCNC(=O)C=CC2=CC=CC=C2)OC,YMZWKEYJSYDVKL-UHFFFAOYSA-N,4,2.8,2,1,NA,NA,NA,NA,NA,NA,186,93,NA,NA,NA,NA,NA,NA,2,3
272509,"4-Phenyl-3,4-dihydroquinolin-2(1h)-one",223.27,C15H13NO,"InChI=1S/C15H13NO/c17-15-10-13(11-6-2-1-3-7-11)12-8-4-5-9-14(12)16-15/h1-9,13H,10H2,(H,16,17)",C1C(C2=CC=CC=C2NC1=O)C3=CC=CC=C3,DEJKVLIJTMGIIR-UHFFFAOYSA-N,4,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
274090,"Imidazo[1,5-a]pyridine",118.14,C7H6N2,InChI=1S/C7H6N2/c1-2-4-9-6-8-5-7(9)3-1/h1-6H,C1=CC2=CN=CN2C=C1,JMANUKZDKDKBJP-UHFFFAOYSA-N,6,1.8,2,NA,NA,1,NA,2,NA,NA,175,NA,NA,88,NA,175,NA,NA,3,5
274874,"3,6-Dibromocarbazole",325,C12H7Br2N,"InChI=1S/C12H7Br2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H",C1=CC2=C(C=C1Br)C3=C(N2)C=CC(=C3)Br,FIHILUSWISKVSR-UHFFFAOYSA-N,7,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
275182,Berbamine,608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1",CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC,DFOCUWZXJBAUSQ-URLMMPGGSA-N,10,6.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
275196,Noscapine,413.4,C22H23NO7,"InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1",CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3,AKNNEGZIBPJZJG-MSOLQXFVSA-N,15,2.7,1,NA,NA,1,NA,2,NA,NA,64,NA,NA,64,NA,129,NA,NA,3,4
275903,Colprone,340.5,C23H32O2,"InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3",CC1=CC2C(CCC3(C2CCC3(C)C(=O)C)C)C4(C1=CC(=O)CC4)C,HCFSGRMEEXUOSS-UHFFFAOYSA-N,8,4.1,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,1,1
275969,Solapalmitine,453.8,C28H59N3O,"InChI=1S/C28H59N3O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(32)31(26-21-19-24-29(2)3)27-22-20-25-30(4)5/h6-27H2,1-5H3",CCCCCCCCCCCCCCCC(=O)N(CCCCN(C)C)CCCCN(C)C,VEHJXNZJUVYBQN-UHFFFAOYSA-N,5,8.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
276147,5-Hydroxy-4'-methoxyflavone,268.26,C16H12O4,"InChI=1S/C16H12O4/c1-19-11-7-5-10(6-8-11)15-9-13(18)16-12(17)3-2-4-14(16)20-15/h2-9,17H,1H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=CC=C3O2)O,WAGFUKCEIMCKQR-UHFFFAOYSA-N,5,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
277848,2-Methyloctanamide,157.25,C9H19NO,"InChI=1S/C9H19NO/c1-3-4-5-6-7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H2,10,11)",CCCCCCC(C)C(=O)N,OVKXDANNQWXYKF-UHFFFAOYSA-N,3,2.7,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,1,1
278037,"2'-[(6-Oxo-5,6-Dihydrophenanthridin-3-Yl)carbamoyl][1,1'-Biphenyl]-2-Carboxylic Acid",434.4,C27H18N2O4,"InChI=1S/C27H18N2O4/c30-25(21-10-4-1-7-17(21)18-8-3-6-12-23(18)27(32)33)28-16-13-14-20-19-9-2-5-11-22(19)26(31)29-24(20)15-16/h1-15H,(H,28,30)(H,29,31)(H,32,33)",C1=CC=C2C(=C1)C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5C(=O)O)NC2=O,MWPPELUBOBZLKD-UHFFFAOYSA-N,8,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
278173,Methyl ibogamine-18-carboxylate,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-UHFFFAOYSA-N,6,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
279057,Gelsemin,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)",CN1CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-UHFFFAOYSA-N,10,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
281057,"1,4-Diphenyltriazole",221.26,C14H11N3,InChI=1S/C14H11N3/c1-3-7-12(8-4-1)14-11-17(16-15-14)13-9-5-2-6-10-13/h1-11H,C1=CC=C(C=C1)C2=CN(N=N2)C3=CC=CC=C3,UIXYUQXWIFEYBN-UHFFFAOYSA-N,5,3,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
281888,Glycidyl propargyl ether,112.13,C6H8O2,"InChI=1S/C6H8O2/c1-2-3-7-4-6-5-8-6/h1,6H,3-5H2",C#CCOCC1CO1,SYFZCLMMUNCHNH-UHFFFAOYSA-N,6,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
282529,Aromaticin,246.3,C15H18O3,"InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1",C[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(=C)C(=O)O2,OSSDUQKWVVZIGP-SCGWIAOYSA-N,8,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
285033,Omacetaxine mepesuccinate,545.6,C29H39NO9,"InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1",CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O,HYFHYPWGAURHIV-JFIAXGOJSA-N,15,0.8,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
285160,"N,1-Diethyltetrazol-5-amine",141.18,C5H11N5,"InChI=1S/C5H11N5/c1-3-6-5-7-8-9-10(5)4-2/h3-4H2,1-2H3,(H,6,7,9)",CCNC1=NN=NN1CC,FHAUNRJTVABNKP-UHFFFAOYSA-N,3,0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
285670,Oxysophoridine,264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2",C1CC2C3CCC[N+]4(C3C(CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-UHFFFAOYSA-N,11,1,5,NA,NA,2,NA,5,NA,NA,308,NA,NA,123,NA,308,NA,NA,3,12
286761,Britanin,366.4,C19H26O7,"InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3",CC1CC2C(C(C3(C1C(CC3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2,JXEGMONJOSAULB-UHFFFAOYSA-N,2,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
287064,"Methyl 3,4-dihydroxybenzoate",168.15,C8H8O4,"InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3",COC(=O)C1=CC(=C(C=C1)O)O,CUFLZUDASVUNOE-UHFFFAOYSA-N,10,1.5,1,NA,NA,NA,NA,5,NA,NA,79,NA,NA,NA,NA,394,NA,NA,2,6
287181,6-Bromochromen-2-one,225.04,C9H5BrO2,InChI=1S/C9H5BrO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,C1=CC2=C(C=CC(=O)O2)C=C1Br,XXRJDOQENVGLJT-UHFFFAOYSA-N,5,2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
287291,"5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid",264.32,C15H20O4,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)",CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C,JLIDBLDQVAYHNE-UHFFFAOYSA-N,8,1.6,10,1,NA,2,NA,7,NA,NA,500,50,NA,100,NA,350,NA,NA,4,20
288121,(-)-Norargemonine,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-21-15-6-12-8-19(24-3)20(25-4)10-14(12)16(21)5-11-7-18(23-2)17(22)9-13(11)15/h7-10,15-16,22H,5-6H2,1-4H3",CN1C2CC3=CC(=C(C=C3C1CC4=CC(=C(C=C24)O)OC)OC)OC,ZQCGNPNWSMJDEF-UHFFFAOYSA-N,3,2.9,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
288202,Cholesterol alpha-oxide,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)O)C)O4)C,PRYIJAGAEJZDBO-UHFFFAOYSA-N,5,8,6,1,NA,3,NA,5,NA,NA,437,73,NA,219,NA,364,NA,NA,4,15
288549,"Boroxin, tris(cyclohexyloxy)-",377.9,C18H33B3O6,"InChI=1S/C18H33B3O6/c1-4-10-16(11-5-1)22-19-25-20(23-17-12-6-2-7-13-17)27-21(26-19)24-18-14-8-3-9-15-18/h16-18H,1-15H2",B1(OB(OB(O1)OC2CCCCC2)OC3CCCCC3)OC4CCCCC4,GNENVASJJIUNER-UHFFFAOYSA-N,5,NULL,5,2,1,2,NA,4,NA,NA,343,137,69,137,NA,274,NA,NA,5,14
289151,Longifolene,204.35,C15H24,"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3",CC1(CCCC2(C3C1C(C2=C)CC3)C)C,PDSNLYSELAIEBU-UHFFFAOYSA-N,10,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
289928,"Thieno[2,3-b]pyridine",135.19,C7H5NS,InChI=1S/C7H5NS/c1-2-6-3-5-9-7(6)8-4-1/h1-5H,C1=CC2=C(N=C1)SC=C2,SMZMHUCIDGHERP-UHFFFAOYSA-N,6,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
290486,"Akt Inhibitor V, Triciribine",320.3,C13H16N6O4,"InChI=1S/C13H16N6O4/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(22)8(21)6(3-20)23-13/h2,4,6,8-9,13,20-22H,3H2,1H3,(H2,14,17)",CN1C2=NC=NC3=C2C(=CN3C4C(C(C(O4)CO)O)O)C(=N1)N,HOGVTUZUJGHKPL-UHFFFAOYSA-N,7,-1.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,1,2
290670,"5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3",CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)O)O,QGVLYPPODPLXMB-UHFFFAOYSA-N,6,-0.8,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,NA,NA,NA,2,2
291796,"4,6-Dinitrobenzene-1,3-diamine",198.14,C6H6N4O4,"InChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,7-8H2",C1=C(C(=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-])N,DFBUFGZWPXQRJV-UHFFFAOYSA-N,5,1.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
292189,2-Formylphenylboronic acid,149.94,C7H7BO3,"InChI=1S/C7H7BO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5,10-11H",B(C1=CC=CC=C1C=O)(O)O,DGUWACLYDSWXRZ-UHFFFAOYSA-N,7,NULL,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
292642,"2-(2h-Naphtho[1,2-d][1,2,3]triazol-2-yl)aniline",260.29,C16H12N4,"InChI=1S/C16H12N4/c17-13-7-3-4-8-15(13)20-18-14-10-9-11-5-1-2-6-12(11)16(14)19-20/h1-10H,17H2",C1=CC=C2C(=C1)C=CC3=NN(N=C32)C4=CC=CC=C4N,WMCKDNPVZDYHGP-UHFFFAOYSA-N,5,3.9,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
293754,alpha-Amyrin acetate,468.8,C32H52O2,"InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3",CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C,UDXDFWBZZQHDRO-UHFFFAOYSA-N,7,9.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
294335,beta-Pseudouridine,244.2,C9H12N2O6,"InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)",C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O,PTJWIQPHWPFNBW-UHFFFAOYSA-N,4,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
294641,Acivicin,178.57,C5H7ClN2O3,"InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1",C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N,QAWIHIJWNYOLBE-OKKQSCSOSA-N,10,-2.7,1,NA,1,3,NA,2,NA,NA,62,NA,62,187,NA,125,NA,NA,4,7
295229,N-(4-Fluorophenyl)benzenesulfonamide,251.28,C12H10FNO2S,"InChI=1S/C12H10FNO2S/c13-10-6-8-11(9-7-10)14-17(15,16)12-4-2-1-3-5-12/h1-9,14H",C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)F,AZORQGXJAXEIGC-UHFFFAOYSA-N,7,2.3,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
295901,"2-Amino-6-chloropyridine-3,5-dicarbonitrile",178.58,C7H3ClN4,"InChI=1S/C7H3ClN4/c8-6-4(2-9)1-5(3-10)7(11)12-6/h1H,(H2,11,12)",C1=C(C(=NC(=C1C#N)Cl)N)C#N,OKTHXARAGRKGBQ-UHFFFAOYSA-N,5,1.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
296008,"2-(2-Iodophenyl)-3,1-benzoxazin-4-one",349.12,C14H8INO2,InChI=1S/C14H8INO2/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(17)18-13/h1-8H,C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=CC=C3I,VEBIXPCJYGGBAF-UHFFFAOYSA-N,7,3.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
296732,"2,4-Diphenylimidazole",220.27,C15H12N2,"InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)",C1=CC=C(C=C1)C2=CN=C(N2)C3=CC=CC=C3,FHHCKYIBYRNHOZ-UHFFFAOYSA-N,7,3.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
297284,4-Quinolin-2-ylaniline,220.27,C15H12N2,"InChI=1S/C15H12N2/c16-13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)17-15/h1-10H,16H2",C1=CC=C2C(=C1)C=CC(=N2)C3=CC=C(C=C3)N,PWLMSCCFNGGPGM-UHFFFAOYSA-N,8,3.2,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
297589,"6,11-Dihydro[1]benzothiopyrano[4,3-b]indole",237.32,C15H11NS,"InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2",C1C2=C(C3=CC=CC=C3S1)NC4=CC=CC=C24,ZGOOPZVQMLHPFM-UHFFFAOYSA-N,8,3.8,3,NA,NA,NA,NA,1,NA,NA,235,NA,NA,NA,NA,78,NA,NA,2,4
299643,"1,8-Naphthyridin-2(1H)-one",146.15,C8H6N2O,"InChI=1S/C8H6N2O/c11-7-4-3-6-2-1-5-9-8(6)10-7/h1-5H,(H,9,10,11)",C1=CC2=C(NC(=O)C=C2)N=C1,ZFRUGZMCGCYBRC-UHFFFAOYSA-N,5,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
299645,"Methyl 10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate",520.5,C26H32O11,"InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3",CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O,ZZZYHIMVKOHVIH-UHFFFAOYSA-N,7,0.9,1,NA,NA,3,NA,4,NA,NA,68,NA,NA,204,NA,272,NA,NA,3,8
299664,3-Desmethylcolchicine,385.4,C21H23NO6,"InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1",CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O,JRRUSQGIRBEMRN-HNNXBMFYSA-N,9,0.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
300471,Elesclomol,400.5,C19H20N4O2S2,"InChI=1S/C19H20N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,20,24)(H,21,25)",CN(C(=S)C1=CC=CC=C1)NC(=O)CC(=O)NN(C)C(=S)C2=CC=CC=C2,BKJIXTWSNXCKJH-UHFFFAOYSA-N,11,2.9,1,NA,NA,1,NA,2,NA,NA,75,NA,NA,75,NA,150,NA,NA,3,4
301118,"[(1S,2R,7R,9R,10R,11S)-11-Acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19?/m1/s1",CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-OJDFBNRNSA-N,9,0.2,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
301590,3-Hydroxyhexadecanoic acid,272.42,C16H32O3,"InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)",CCCCCCCCCCCCCC(CC(=O)O)O,CBWALJHXHCJYTE-UHFFFAOYSA-N,8,5.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
301821,"6-(4-Nitrophenyl)pyrrolo[2,1-d][1,5]benzothiazepine 5,5-dioxide",352.4,C18H12N2O4S,"InChI=1S/C18H12N2O4S/c21-20(22)14-9-7-13(8-10-14)18-12-15-4-3-11-19(15)16-5-1-2-6-17(16)25(18,23)24/h1-12H",C1=CC=C2C(=C1)N3C=CC=C3C=C(S2(=O)=O)C4=CC=C(C=C4)[N+](=O)[O-],PMPHREALWHNQQX-UHFFFAOYSA-N,3,3.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
302424,Z-Gln-Gly,337.33,C15H19N3O6,"InChI=1S/C15H19N3O6/c16-12(19)7-6-11(14(22)17-8-13(20)21)18-15(23)24-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,16,19)(H,17,22)(H,18,23)(H,20,21)",C1=CC=C(C=C1)COC(=O)NC(CCC(=O)N)C(=O)NCC(=O)O,SOUXAAOTONMPRY-UHFFFAOYSA-N,4,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
303992,"13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3",CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4(C3=O)O)OC)OC,JFVKWCYZKMUTLH-UHFFFAOYSA-N,5,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
304599,Fusarenone X,354.4,C17H22O8,"InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO,XGCUCFKWVIWWNW-CAYGJDLQSA-N,12,-1.1,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
306109,N-Acetylisoleucine,173.21,C8H15NO3,"InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)",CCC(C)C(C(=O)O)NC(=O)C,JDTWZSUNGHMMJM-UHFFFAOYSA-N,5,0.6,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
306131,DL-Tert-Leucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)",CC(C)(C)C(C(=O)O)N,NPDBDJFLKKQMCM-UHFFFAOYSA-N,5,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
310378,"Urea, N-(5-chloro-2-hydroxyphenyl)-N'-(2-chloro-5-(trifluoromethyl)phenyl)-",365.1,C14H9Cl2F3N2O2,"InChI=1S/C14H9Cl2F3N2O2/c15-8-2-4-12(22)11(6-8)21-13(23)20-10-5-7(14(17,18)19)1-3-9(10)16/h1-6,22H,(H2,20,21,23)",C1=CC(=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=CC(=C2)Cl)O)Cl,OUDXRNQPVSMGDW-UHFFFAOYSA-N,7,4.3,8,1,NA,NA,NA,1,NA,NA,655,82,NA,NA,NA,82,NA,NA,3,10
310565,"N-(3,4-Dichlorophenyl)-1,3-dioxo-2-benzofuran-5-carboxamide",336.1,C15H7Cl2NO4,"InChI=1S/C15H7Cl2NO4/c16-11-4-2-8(6-12(11)17)18-13(19)7-1-3-9-10(5-7)15(21)22-14(9)20/h1-6H,(H,18,19)",C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)OC2=O,RFSIZZCEGLTXAH-UHFFFAOYSA-N,4,3.8,2,4,NA,1,NA,1,NA,NA,123,246,NA,62,NA,62,NA,NA,4,8
310860,3-(4-Amino-phenyl)-chromen-2-one,237.25,C15H11NO2,"InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2",C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC=C(C=C3)N,LYIBWAQRUZXFGC-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
310900,Treponemycin,489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)",CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C,OJCKRNPLOZHAOU-UHFFFAOYSA-N,10,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
311434,"1-(5-Chloro-2,4-dimethoxyphenyl)-3-(5-methylisoxazol-3-yl)urea",311.72,C13H14ClN3O4,"InChI=1S/C13H14ClN3O4/c1-7-4-12(17-21-7)16-13(18)15-9-5-8(14)10(19-2)6-11(9)20-3/h4-6H,1-3H3,(H2,15,16,17,18)",CC1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2OC)OC)Cl,CEIIEALEIHQDBX-UHFFFAOYSA-N,8,2.2,29,4,NA,NA,NA,4,NA,NA,2049,283,NA,NA,NA,283,NA,NA,3,37
312145,Wortmannin,428.4,C23H24O8,"InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1",CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C,QDLHCMPXEPAAMD-QAIWCSMKSA-N,12,1.2,68,3,1,17,NA,78,4,NA,3144,139,46,786,NA,3607,185,NA,6,171
312822,(24R)-5-Ergosten-3beta-ol,400.7,C28H48O,"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3",CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C,SGNBVLSWZMBQTH-UHFFFAOYSA-N,7,8.8,11,2,NA,NA,NA,8,NA,NA,651,118,NA,NA,NA,473,NA,NA,3,21
313325,Aloin A,418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-UHFFFAOYSA-N,9,-0.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,1,3
314787,1-Phenyloxindole,209.24,C14H11NO,"InChI=1S/C14H11NO/c16-14-10-11-6-4-5-9-13(11)15(14)12-7-2-1-3-8-12/h1-9H,10H2",C1C2=CC=CC=C2N(C1=O)C3=CC=CC=C3,OWPNVXATCSXTBK-UHFFFAOYSA-N,7,2.5,2,1,NA,NA,NA,1,NA,NA,177,89,NA,NA,NA,89,NA,NA,3,4
315017,1-(Phenylsulfonyl)indole,257.31,C14H11NO2S,"InChI=1S/C14H11NO2S/c16-18(17,13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)15/h1-11H",C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=CC=CC=C32,VDWLCYCWLIKWBV-UHFFFAOYSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
315211,"2,3-Dihydro-1H-cyclopenta[b]quinoline",169.22,C12H11N,"InChI=1S/C12H11N/c1-2-6-11-9(4-1)8-10-5-3-7-12(10)13-11/h1-2,4,6,8H,3,5,7H2",C1CC2=CC3=CC=CC=C3N=C2C1,GEBRPJJJIRIALP-UHFFFAOYSA-N,4,2.9,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
316844,Isoastilbin,450.4,C21H22O11,"InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3",CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,ZROGCCBNZBKLEL-UHFFFAOYSA-N,6,0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
316991,N3-Methyluridine,258.23,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3",CN1C(=O)C=CN(C1=O)C2C(C(C(O2)CO)O)O,UTQUILVPBZEHTK-UHFFFAOYSA-N,5,-1.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
317505,(-)-Ibogaine,310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17?,20?/m0/s1",CC[C@@H]1C[C@H]2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC,HSIBGVUMFOSJPD-JRCPBQNDSA-N,11,3.9,2,NA,1,1,NA,8,2,NA,130,NA,65,65,NA,520,130,NA,5,14
317640,"(1R,2S,10S,11R,15S,18R)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,15+,16-,18-,19?,20?/m0/s1",CC1(CC[C@@H]([C@@]23[C@@H]1[C@@H](C(C45[C@H]2CCC([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-JICVRJLYSA-N,6,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
320322,1-Carboxysalsoline,237.25,C12H15NO4,"InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)",CC1(C2=CC(=C(C=C2CCN1)O)OC)C(=O)O,CJEFWISJWQNPSZ-UHFFFAOYSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
320361,Skimmine,324.28,C15H16O8,"InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2",C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O,VPAOSFFTKWUGAD-UHFFFAOYSA-N,4,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
320368,"(15S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene",280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16?,19?/m0/s1",CC[C@@H]1C[C@H]2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-WSRJCAJASA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
320760,Cyclohexaamylose,972.8,C36H60O30,"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2",C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O,HFHDHCJBZVLPGP-UHFFFAOYSA-N,10,-12.9,26,3,NA,7,NA,51,1,NA,1316,152,NA,354,NA,2581,51,NA,5,88
320761,Cycloheptaamylose,1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2",C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-UHFFFAOYSA-N,10,-15,37,3,2,19,NA,35,3,NA,1883,153,102,967,NA,1781,153,NA,6,99
320930,(-)-Haematoxylin,302.28,C16H14O6,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1",C1C2=CC(=C(C=C2[C@@H]3[C@]1(COC4=C3C=CC(=C4O)O)O)O)O,WZUVPPKBWHMQCE-CJNGLKHVSA-N,13,1.2,211,71,9,57,1,272,25,11,7255,2441,309,1960,34,9353,860,378,8,657
321710,Oxindole,133.15,C8H7NO,"InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)",C1C2=CC=CC=C2NC1=O,JYGFTBXVXVMTGB-UHFFFAOYSA-N,11,1.2,17,NA,2,13,NA,12,1,NA,1053,NA,124,806,NA,744,62,NA,5,45
321937,Demethyl tetrandrine,608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3",CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC,IIQSJHUEZBTSAT-UHFFFAOYSA-N,5,6.1,5,NA,NA,NA,NA,2,NA,NA,356,NA,NA,NA,NA,142,NA,NA,2,7
322353,3-Amino-2-hydroxypyridine,110.11,C5H6N2O,"InChI=1S/C5H6N2O/c6-4-2-1-3-7-5(4)8/h1-3H,6H2,(H,7,8)",C1=CNC(=O)C(=C1)N,VTSFNCCQCOEPKF-UHFFFAOYSA-N,7,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
322640,1-Acetylproline,157.17,C7H11NO3,"InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)",CC(=O)N1CCCC1C(=O)O,GNMSLDIYJOSUSW-UHFFFAOYSA-N,6,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
322931,Dimethane sulfonate,379.5,C14H21NO7S2,"InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3",CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)C=O,CQVKMVQRSNNAGO-UHFFFAOYSA-N,8,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
322968,Prima-1,185.22,C9H15NO3,"InChI=1S/C9H15NO3/c11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h7,11-12H,1-6H2",C1CN2CCC1C(=O)C2(CO)CO,RFBVBRVVOPAAFS-UHFFFAOYSA-N,9,-0.6,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
323100,"2,2'-Biquinoxaline",258.279,C16H10N4,InChI=1S/C16H10N4/c1-3-7-13-11(5-1)17-9-15(19-13)16-10-18-12-6-2-4-8-14(12)20-16/h1-10H,C1=CC=C2C(=C1)N=CC(=N2)C3=NC4=CC=CC=C4N=C3,DSYFNRZHDYNTTD-UHFFFAOYSA-N,4,2.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
323141,"Benzo[g]quinoline-5,10-dione",209.2,C13H7NO2,InChI=1S/C13H7NO2/c15-12-8-4-1-2-5-9(8)13(16)11-10(12)6-3-7-14-11/h1-7H,C1=CC=C2C(=C1)C(=O)C3=C(C2=O)N=CC=C3,XPHIPZFRUPJGRX-UHFFFAOYSA-N,6,2.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
323188,"2-Methoxy-4,5-dihydro-1H-imidazole",100.12,C4H8N2O,"InChI=1S/C4H8N2O/c1-7-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)",COC1=NCCN1,ZJULPBMTEMGRNC-UHFFFAOYSA-N,4,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
323198,2H-Tetrazole-5-carboxamide,113.08,C2H3N5O,"InChI=1S/C2H3N5O/c3-1(8)2-4-6-7-5-2/h(H2,3,8)(H,4,5,6,7)",C1(=NNN=N1)C(=O)N,FLABMTVDNODXQV-UHFFFAOYSA-N,4,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
324081,4-Anilinoquinazoline,221.26,C14H11N3,"InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)",C1=CC=C(C=C1)NC2=NC=NC3=CC=CC=C32,MTSNDBYBIZSILH-UHFFFAOYSA-N,7,4,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
324140,"10-(2-Methoxyethyl)-3-phenylbenzo[g]pteridine-2,4-dione",348.4,C19H16N4O3,"InChI=1S/C19H16N4O3/c1-26-12-11-22-15-10-6-5-9-14(15)20-16-17(22)21-19(25)23(18(16)24)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3",COCCN1C2=CC=CC=C2N=C3C1=NC(=O)N(C3=O)C4=CC=CC=C4,VBIVGEJXWFOZBG-UHFFFAOYSA-N,6,2.1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
324475,"3-[(4-Methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one",298.29,C17H14O5,"InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3",CC1=CC(OC1=O)OC=C2C3CC4=CC=CC=C4C3OC2=O,XHSDUVBUZOUAOQ-UHFFFAOYSA-N,3,2.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
325434,[Hydroxy(tosyloxy)iodo]benzene,392.21,C13H13IO4S,"InChI=1S/C13H13IO4S/c1-11-7-9-13(10-8-11)19(16,17)18-14(15)12-5-3-2-4-6-12/h2-10,15H,1H3",CC1=CC=C(C=C1)S(=O)(=O)OI(C2=CC=CC=C2)O,LRIUKPUCKCECPT-UHFFFAOYSA-N,6,3.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
326240,"[7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3",CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-UHFFFAOYSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
326617,1-Hydroxy-3H-indol-2-one,149.15,C8H7NO2,"InChI=1S/C8H7NO2/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,11H,5H2",C1C2=CC=CC=C2N(C1=O)O,PYTNPSPLGMPZKM-UHFFFAOYSA-N,5,0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
327044,Mitonafide,313.31,C16H15N3O4,"InChI=1S/C16H15N3O4/c1-17(2)6-7-18-15(20)12-5-3-4-10-8-11(19(22)23)9-13(14(10)12)16(18)21/h3-5,8-9H,6-7H2,1-2H3",CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-],XXVLKDRPHSFIIB-UHFFFAOYSA-N,11,2,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
327653,2-Phenylethynesulfonamide,181.21,C8H7NO2S,"InChI=1S/C8H7NO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,(H2,9,10,11)",C1=CC=C(C=C1)C#CS(=O)(=O)N,ZZUZYEMRHCMVTB-UHFFFAOYSA-N,8,1.1,1,NA,NA,2,NA,3,5,NA,71,NA,NA,141,NA,212,353,NA,4,11
328042,trans-Canadine-N-oxide,355.4,C20H21NO5,"InChI=1S/C20H21NO5/c1-23-17-4-3-12-7-16-14-9-19-18(25-11-26-19)8-13(14)5-6-21(16,22)10-15(12)20(17)24-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3",COC1=C(C2=C(CC3C4=CC5=C(C=C4CC[N+]3(C2)[O-])OCO5)C=C1)OC,FCFHJJYTYOPPEM-UHFFFAOYSA-N,7,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
328257,"3,4-Dimethylisoxazole",97.12,C5H7NO,"InChI=1S/C5H7NO/c1-4-3-7-6-5(4)2/h3H,1-2H3",CC1=CON=C1C,AKUSZFPCJFNRSZ-UHFFFAOYSA-N,4,1.1,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
328942,"Gedunin, 14,15-deoxy",466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3",CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CC(=O)OC(C4(CC3)C)C5=COC=C5)C)C)(C)C,VOUDTVRGPAGHGA-UHFFFAOYSA-N,4,4.6,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
328953,Fistularin 1,775,C22H21Br4N3O8,"InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)",COC1=C(C(C2(CC(=NO2)C(=O)NCC(COC3=C(C=C(C=C3Br)C4CNC(=O)O4)Br)O)C=C1Br)O)Br,WZKUTASMIUOUPM-UHFFFAOYSA-N,3,2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
330573,(-)-cis-Carveol,152.23,C10H16O,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10-/m1/s1",CC1=CC[C@H](C[C@H]1O)C(=C)C,BAVONGHXFVOKBV-NXEZZACHSA-N,10,2.1,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
331642,"Methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9?,10-,11?,12?,13?,15+,16?,17-/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)OC3C(C(C(C(O3)CO)O)O)O,XJMPAUZQVRGFRE-ZESMJTLHSA-N,4,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
331775,"5,6-Dichloro-1H-benzimidazole",187.02,C7H4Cl2N2,"InChI=1S/C7H4Cl2N2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,(H,10,11)",C1=C2C(=CC(=C1Cl)Cl)N=CN2,IPRDZAMUYMOJTA-UHFFFAOYSA-N,10,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
332427,Lariciresinol,360.4,C20H24O6,"InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1",COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O,MHXCIKYXNYCMHY-AUSJPIAWSA-N,9,2.4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
332488,2-Hydroxyquinoline-3-carboxylic acid,189.17,C10H7NO3,"InChI=1S/C10H7NO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)",C1=CC=C2C(=C1)C=C(C(=O)N2)C(=O)O,XOQQVKDBGLYPGH-UHFFFAOYSA-N,6,1.6,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
332529,"9-(3,4-Dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one",380.3,C21H16O7,"InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3",COC1=C(C=C(C=C1)C2=C3C(=C(C4=CC5=C(C=C42)OCO5)O)COC3=O)OC,ZYUVOQCJYNAWNV-UHFFFAOYSA-N,5,3.6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
332671,Zonarol,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h7-8,12,17,19,22-23H,1,5-6,9-11,13H2,2-4H3/t17-,19-,21+/m1/s1",C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC3=C(C=CC(=C3)O)O)(C)C,CPXDKDFWEZFRKT-QFUCXCTJSA-N,7,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
332915,Festuclavine,240.34,C16H20N2,"InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/t10-,13-,15-/m1/s1",C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C,VLMZMRDOMOGGFA-WDBKCZKBSA-N,8,3.2,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
333361,Chloranthalactone A,228.29,C15H16O2,"InChI=1S/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11+,12-,15-/m1/s1",CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C,OVEQSZKTJIUNHZ-JDTTZNEISA-N,6,2.3,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
333414,Glycyl-Arginine,231.25,C8H17N5O3,"InChI=1S/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)",C(CC(C(=O)O)NC(=O)CN)CN=C(N)N,JLXVRFDTDUGQEE-UHFFFAOYSA-N,5,-4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,1,2
333544,"5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7,7a,8-tetrahydro-9,10-dimethoxy-7-methyl-, (R)-",339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-/m1/s1",CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C=CC(=C5OC)OC)OCO3,UVDQDNQWGQFIAO-CQSZACIVSA-N,5,3.2,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
334036,6-Methoxy-1-indanone,162.18,C10H10O2,"InChI=1S/C10H10O2/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3",COC1=CC2=C(CCC2=O)C=C1,UJGDLLGKMWVCPT-UHFFFAOYSA-N,6,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
334102,3-Phenyl-1H-isochromen-1-one,222.24,C15H10O2,InChI=1S/C15H10O2/c16-15-13-9-5-4-8-12(13)10-14(17-15)11-6-2-1-3-7-11/h1-10H,C1=CC=C(C=C1)C2=CC3=CC=CC=C3C(=O)O2,GDHDASZYFUIDMH-UHFFFAOYSA-N,7,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
335352,"1,5-Bis[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione",440.5,C24H32N4O4,"InChI=1S/C24H32N4O4/c29-15-13-25-9-3-11-27-19-7-1-5-17-21(19)24(32)18-6-2-8-20(22(18)23(17)31)28-12-4-10-26-14-16-30/h1-2,5-8,25-30H,3-4,9-16H2",C1=CC2=C(C(=C1)NCCCNCCO)C(=O)C3=C(C2=O)C(=CC=C3)NCCCNCCO,ZDFMCUHFIYMYTO-UHFFFAOYSA-N,5,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
335426,"[1-(5,8-Dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate",372.4,C21H24O6,"InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3",CC(C)CC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O,UTOUNDHZJFIVPK-UHFFFAOYSA-N,5,4.8,1,NA,NA,1,NA,1,NA,NA,86,NA,NA,86,NA,86,NA,NA,3,3
336327,Medicarpin,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1",COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)O,NSRJSISNDPOJOP-BBRMVZONSA-N,10,2.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
336652,1-(Prop-2-yn-1-yl)piperidine,123.2,C8H13N,"InChI=1S/C8H13N/c1-2-6-9-7-4-3-5-8-9/h1H,3-8H2",C#CCN1CCCCC1,LQSQLFOKTMSBEC-UHFFFAOYSA-N,6,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
337203,Adamantane-1-carbohydrazide,194.27,C11H18N2O,"InChI=1S/C11H18N2O/c12-13-10(14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6,12H2,(H,13,14)",C1C2CC3CC1CC(C2)(C3)C(=O)NN,FJXQVRADKYKERU-UHFFFAOYSA-N,6,1.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
337359,Sorbinil,236.2,C11H9FN2O3,"InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1",C1COC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F,LXANPKRCLVQAOG-NSHDSACASA-N,12,0.7,5,5,NA,1,NA,8,NA,NA,289,289,NA,58,NA,462,NA,NA,4,19
338023,Buphandrin,315.4,C18H21NO4,"InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3/t11-,15+,18+/m0/s1",CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1,RNEXSBPDDRJJIY-BKGUAONASA-N,5,2.2,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
338024,Buphanisin,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12?,16-,17-/m1/s1",COC1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)C=C1,HATSAIPBKRRCME-RIJFORKLSA-N,2,2.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
338147,"[(1R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate",952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23-,30?,32?,33?,39?,41-/m0/s1",C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-CFJALHDPSA-N,4,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
338256,"2-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide",624.7,C36H36N2O8,"InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)",COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)C=CC(=O)NCCC5=CC=C(C=C5)O,DROXVBRNXCRUHP-UHFFFAOYSA-N,2,4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
339009,"1-Methyl-2-phenyl-1,2,3,6-tetrahydropyridine",173.25,C12H15N,"InChI=1S/C12H15N/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-8,12H,9-10H2,1H3",CN1CC=CCC1C2=CC=CC=C2,AHBLVOFJIJLLPC-UHFFFAOYSA-N,3,2.5,NA,NA,NA,2,NA,3,1,NA,NA,NA,NA,186,NA,279,93,NA,3,6
339231,"2,3,4,5-Tetrabromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol",675.6,C12H4Br6O3,"InChI=1S/C12H4Br6O3/c13-3-1-4(14)10(19)5(2-3)21-12-9(18)7(16)6(15)8(17)11(12)20/h1-2,19-20H",C1=C(C=C(C(=C1OC2=C(C(=C(C(=C2Br)Br)Br)Br)O)O)Br)Br,OMYZFHYKAPRFFQ-UHFFFAOYSA-N,7,6.9,1,NA,NA,2,NA,2,NA,NA,65,NA,NA,130,NA,130,NA,NA,3,5
340211,Latifolin,286.32,C17H18O4,"InChI=1S/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3/t11-/m1/s1",COC1=CC(=C(C=C1[C@H](C=C)C2=CC=CC=C2O)O)OC,OJVQOGDGFIJYPN-LLVKDONJSA-N,6,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
342465,Benzothiazole-2-acetonitrile,174.22,C9H6N2S,"InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2",C1=CC=C2C(=C1)N=C(S2)CC#N,ZMZSYUSDGRJZNT-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
342538,6-Amino-2-[[2-[(2-amino-1-oxoethyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]hexanoic acid,340.38,C14H24N6O4,"InChI=1S/C14H24N6O4/c15-4-2-1-3-10(14(23)24)20-13(22)11(19-12(21)6-16)5-9-7-17-8-18-9/h7-8,10-11H,1-6,15-16H2,(H,17,18)(H,19,21)(H,20,22)(H,23,24)",C1=C(NC=N1)CC(C(=O)NC(CCCCN)C(=O)O)NC(=O)CN,MVORZMQFXBLMHM-UHFFFAOYSA-N,4,-4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
343523,"2-Amino-3-(2-fluoro-3,4-dihydroxyphenyl)propanoic acid",215.18,C9H10FNO4,"InChI=1S/C9H10FNO4/c10-7-4(3-5(11)9(14)15)1-2-6(12)8(7)13/h1-2,5,12-13H,3,11H2,(H,14,15)",C1=CC(=C(C(=C1CC(C(=O)O)N)F)O)O,AIDLBEYXQMVQQH-UHFFFAOYSA-N,4,-2,2,3,NA,10,1,1,11,NA,161,241,NA,803,80,80,883,NA,6,28
343911,"D-Glucose, 2-(acetylamino)-2-deoxy-",221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2,5-8,11,13-15H,3H2,1H3,(H,9,12)",CC(=O)NC(C=O)C(C(C(CO)O)O)O,MBLBDJOUHNCFQT-UHFFFAOYSA-N,6,-3.4,2,NA,NA,NA,NA,8,NA,NA,154,NA,NA,NA,NA,617,NA,NA,2,10
344234,Benzo[c]phenanthridine,229.27,C17H11N,InChI=1S/C17H11N/c1-4-8-15-12(5-1)9-10-16-14-7-3-2-6-13(14)11-18-17(15)16/h1-11H,C1=CC=C2C(=C1)C=CC3=C2N=CC4=CC=CC=C34,XPDJLGHACUMTKU-UHFFFAOYSA-N,5,4.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,2,2
344381,2(1H)-Quinazolinone,146.15,C8H6N2O,"InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)",C1=CC=C2C(=C1)C=NC(=O)N2,AVRPFRMDMNDIDH-UHFFFAOYSA-N,6,0.7,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
344467,Epitaraxerol,426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3",CC1(CCC2(CC=C3C4(CCC5C(C(CCC5(C4CCC3(C2C1)C)C)O)(C)C)C)C)C,GGGUGZHBAOMSFJ-UHFFFAOYSA-N,7,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
345510,beta-Amyrenyl acetate,468.8,C32H52O2,"InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3",CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C)C)C)C,UMRPOGLIBDXFNK-UHFFFAOYSA-N,5,9.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
345657,N-(4-Methylquinazolin-2-yl)guanidine,201.23,C10H11N5,"InChI=1S/C10H11N5/c1-6-7-4-2-3-5-8(7)14-10(13-6)15-9(11)12/h2-5H,1H3,(H4,11,12,13,14,15)",CC1=NC(=NC2=CC=CC=C12)N=C(N)N,ONQKSKDLYYDFLL-UHFFFAOYSA-N,11,0.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
346171,"1,2,4-Triazolo[4,3-a]pyrimidine",120.11,C5H4N4,InChI=1S/C5H4N4/c1-2-6-5-8-7-4-9(5)3-1/h1-4H,C1=CN2C=NN=C2N=C1,DOLWUAMIJZGVTC-UHFFFAOYSA-N,4,0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
347460,N-(2-Ethoxyphenyl)benzenesulfonamide,277.34,C14H15NO3S,"InChI=1S/C14H15NO3S/c1-2-18-14-11-7-6-10-13(14)15-19(16,17)12-8-4-3-5-9-12/h3-11,15H,2H2,1H3",CCOC1=CC=CC=C1NS(=O)(=O)C2=CC=CC=C2,ZJPGVRKOVQRPHT-UHFFFAOYSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
347468,Sorbitan laurate,346.5,C18H34O6,"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3",CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O,LWZFANDGMFTDAV-UHFFFAOYSA-N,10,3.7,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
347590,S-Ethyl-N-phenyl-isothiourea,180.27,C9H12N2S,"InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)",CCSC(=NC1=CC=CC=C1)N,LAXNJIWNBHHMDO-UHFFFAOYSA-N,8,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
348154,Dihydrocaffeic acid,182.17,C9H10O4,"InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)",C1=CC(=C(C=C1CCC(=O)O)O)O,DZAUWHJDUNRCTF-UHFFFAOYSA-N,12,-0.5,1,NA,NA,1,NA,3,NA,NA,73,NA,NA,73,NA,218,NA,NA,3,5
349497,2-Hydroxylaminobenzoic acid,153.14,C7H7NO3,"InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)",C1=CC=C(C(=C1)C(=O)O)NO,JKRIWPXSEMPTNP-UHFFFAOYSA-N,5,1.5,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
349576,"4-Phenoxypyridine-2,6-diamine",201.22,C11H11N3O,"InChI=1S/C11H11N3O/c12-10-6-9(7-11(13)14-10)15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)",C1=CC=C(C=C1)OC2=CC(=NC(=C2)N)N,AKIJONGZTGVCPH-UHFFFAOYSA-N,3,1.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
351382,"5-Chloro-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",262.65,C9H11ClN2O5,"InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)",C1C(C(OC1N2C=C(C(=O)NC2=O)Cl)CO)O,NJCXGFKPQSFZIB-UHFFFAOYSA-N,6,-0.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
351795,3-Indoleacetonitrile,156.18,C10H8N2,"InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2",C1=CC=C2C(=C1)C(=CN2)CC#N,DMCPFOBLJMLSNX-UHFFFAOYSA-N,11,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
353369,"(14,14-Dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl) acetate",392.4,C23H20O6,"InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3",CC(=O)OC1C2C(OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C,XTIQPKJOGKMOSY-UHFFFAOYSA-N,5,3.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
353825,Graveoline,279.29,C17H13NO3,"InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3",CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4,COBBNRKBTCBWQP-UHFFFAOYSA-N,10,3.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
354009,Verbascoside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-UHFFFAOYSA-N,6,-0.5,11,NA,NA,2,NA,10,NA,NA,703,NA,NA,128,NA,639,NA,NA,3,23
354160,"(3'R)-4-Methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione",294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17?/m1/s1",CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4,APLKWZASYUZSBL-XPCCGILXSA-N,4,1.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
354161,Cyclopenol,310.3,C17H14N2O4,"InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17?/m1/s1",CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC(=CC=C4)O,BDDNYDPRCCDQQJ-XPCCGILXSA-N,6,1.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
354398,Annonacin,596.9,C35H64O7,"InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O,XNODZYPOIPVPRF-CGWDHHCXSA-N,7,8.4,NA,7,1,5,1,9,12,NA,NA,518,74,370,74,666,887,NA,6,35
354654,Ferutinine,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1",CC1=CC[C@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C,CYSHNJQMYORNJI-YUVXSKOASA-N,8,4.5,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
355750,"3,5-Dibenzylidenepiperidin-4-one",275.3,C19H17NO,"InChI=1S/C19H17NO/c21-19-17(11-15-7-3-1-4-8-15)13-20-14-18(19)12-16-9-5-2-6-10-16/h1-12,20H,13-14H2",C1C(=CC2=CC=CC=C2)C(=O)C(=CC3=CC=CC=C3)CN1,KPVTZSGWKGUMLH-UHFFFAOYSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
356086,Ribalinine,259.3,C15H17NO3,"InChI=1S/C15H17NO3/c1-15(2)12(17)8-10-13(18)9-6-4-5-7-11(9)16(3)14(10)19-15/h4-7,12,17H,8H2,1-3H3",CC1(C(CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O)C,HUPKGVIVTBASQC-UHFFFAOYSA-N,4,1.9,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
356657,Avicine,332.3,C20H14NO4,"InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1",C[N+]1=CC2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3,IUMDBPMWPHHBDU-UHFFFAOYSA-N,2,4.4,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
356759,Erianin,318.4,C18H22O5,"InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3",COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)OC)OC)O,UXDFUVFNIAJEGM-UHFFFAOYSA-N,8,3.7,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
357319,"2,1,3-Benzoselenadiazole-5-carboxylic acid",227.09,C7H4N2O2Se,"InChI=1S/C7H4N2O2Se/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)",C1=CC2=N[Se]N=C2C=C1C(=O)O,JCHHIOHRMVWFIA-UHFFFAOYSA-N,3,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
357849,"1-Phenyl-1,2,3,6-tetrahydropyridine",159.23,C11H13N,"InChI=1S/C11H13N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-5,7-8H,6,9-10H2",C1CN(CC=C1)C2=CC=CC=C2,WDJKAQCAPHSOIO-UHFFFAOYSA-N,4,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
358177,"5-(4-Aminoimidazo[4,5-c]pyridin-1-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol",262.26,C12H14N4O3,"InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)",C1=CN=C(C2=C1N(C=N2)C3C=C(C(C3O)O)CO)N,OMKHWTRUYNAGFG-UHFFFAOYSA-N,7,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
358832,Demethylnobiletin,388.4,C20H20O8,"InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)OC,DOFJNFPSMUCECH-UHFFFAOYSA-N,10,3.2,1,1,NA,NA,NA,2,NA,NA,76,76,NA,NA,NA,153,NA,NA,3,4
361502,N-[[3-(5-Chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoyl]-2-nitrobenzamide,441.8,C20H16ClN5O5,"InChI=1S/C20H16ClN5O5/c1-2-12-7-8-14(9-17(12)31-20-22-10-13(21)11-23-20)24-19(28)25-18(27)15-5-3-4-6-16(15)26(29)30/h3-11H,2H2,1H3,(H2,24,25,27,28)",CCC1=C(C=C(C=C1)NC(=O)NC(=O)C2=CC=CC=C2[N+](=O)[O-])OC3=NC=C(C=N3)Cl,FWQBQIPETMKPHV-UHFFFAOYSA-N,5,4.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
362706,2-(2-(2-Aminoethoxy)ethoxy)acetic acid,163.17,C6H13NO4,"InChI=1S/C6H13NO4/c7-1-2-10-3-4-11-5-6(8)9/h1-5,7H2,(H,8,9)",C(COCCOCC(=O)O)N,RUVRGYVESPRHSZ-UHFFFAOYSA-N,6,-3.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
363209,Demethyleneberberine,324.3,C19H18NO4,"InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1",COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)O)OC,HVTCKKMWZDDWOY-UHFFFAOYSA-O,6,3.1,NA,NA,1,1,NA,1,NA,NA,NA,NA,81,81,NA,81,NA,NA,3,3
363270,"Ibogamine-18-carboxylic acid, 12-methoxy-, methyl ester",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
363272,"Ibogamine, 12-methoxy-",310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3",CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC,HSIBGVUMFOSJPD-UHFFFAOYSA-N,12,3.9,2,NA,1,1,NA,8,2,NA,130,NA,65,65,NA,520,130,NA,5,14
363275,"Methyl(5|A)-3,4-didehydroibogamine-18-carboxylate",336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21-/m1/s1",CCC1=CC2C[C@@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-BTSGLNRLSA-N,4,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
363280,"(17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene",280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12?,13-,16?,19?/m1/s1",CC[C@@H]1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-PWXIQVRZSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
363281,"Methyl (17R)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13?,14-,20?,22?/m1/s1",CC[C@@H]1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC,FPUHKQMDWMVBRI-QRIUKXDYSA-N,3,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
363709,"8-Hydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione",306.3,C19H14O4,"InChI=1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3",CC1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4O,ZAWXOCUFQSQDJS-UHFFFAOYSA-N,5,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
363863,"3-Hydroxy-8,9-methylenedioxypterocarpane",284.26,C16H12O5,"InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2",C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5,HUKSJTUUSUGIDC-UHFFFAOYSA-N,8,2.5,1,NA,NA,2,NA,1,NA,NA,78,NA,NA,156,NA,78,NA,NA,3,4
364159,"6H-Benzofuro(3,2-c)(1)benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR,11aR)-rel-",284.31,C17H16O4,"InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m1/s1",COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)OC,VPGIGLKLCFOWDN-RHSMWYFYSA-N,5,2.9,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
364214,Cycloheptaamylose polysulfate,2816,C42H70O98S21,"InChI=1S/C42H70O98S21/c43-141(44,45)106-1-8-15-22(127-148(64,65)66)29(134-155(85,86)87)36(113-8)121-16-9(2-107-142(46,47)48)115-38(31(136-157(91,92)93)23(16)128-149(67,68)69)123-18-11(4-109-144(52,53)54)117-40(33(138-159(97,98)99)25(18)130-151(73,74)75)125-20-13(6-111-146(58,59)60)119-42(35(140-161(103,104)105)27(20)132-153(79,80)81)126-21-14(7-112-147(61,62)63)118-41(34(139-160(100,101)102)28(21)133-154(82,83)84)124-19-12(5-110-145(55,56)57)116-39(32(137-158(94,95)96)26(19)131-152(76,77)78)122-17-10(3-108-",C(C1C2C(C(C(O1)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(OC(C(C4OS(=O)(=O)O)OS(=O)(=O)O)OC5C(OC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC6C(OC(C(C6OS(=O)(=O)O)OS(=O)(=O)O)OC7C(OC(C(C7OS(=O)(=O)O)OS(=O)(=O)O)OC8C(OC(O2)C(C8OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,MLBMCAGVSIMKNT-UHFFFAOYSA-N,4,-23.1,NA,NA,1,NA,NA,2,NA,NA,NA,NA,72,NA,NA,145,NA,NA,2,3
365902,Phycocyanobilin,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)",CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)C=C4C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C,NNMALANKTSRILL-UHFFFAOYSA-N,5,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
366248,"5,11,17,23-Tetrakis(1,1,3,3-tetramethylbutyl)calix[4]arene-25,26,27,28-tetrol",873.3,C60H88O4,"InChI=1S/C60H88O4/c1-53(2,3)33-57(13,14)45-25-37-21-39-27-46(58(15,16)34-54(4,5)6)29-41(50(39)62)23-43-31-48(60(19,20)36-56(10,11)12)32-44(52(43)64)24-42-30-47(59(17,18)35-55(7,8)9)28-40(51(42)63)22-38(26-45)49(37)61/h25-32,61-64H,21-24,33-36H2,1-20H3",CC(C)(C)CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3O)CC4=CC(=CC(=C4O)CC5=C(C(=CC(=C5)C(C)(C)CC(C)(C)C)C2)O)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)O,KCUQVAUQRGDGKP-UHFFFAOYSA-N,5,19.9,1,NA,NA,2,NA,1,NA,NA,64,NA,NA,128,NA,64,NA,NA,3,4
366354,"5-[6-Hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol",454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H",C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O,FQWLMRXWKZGLFI-UHFFFAOYSA-N,4,5.4,3,NA,1,1,NA,2,1,NA,235,NA,78,78,NA,157,78,NA,5,8
367138,"2-[(11S,13S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22?,24?,30-,31?,33?,34?,41?/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-ZYGXXAJQSA-N,5,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
368156,"Benzoic acid, 2-hydroxy-6-(8-pentadecenyl)-",346.5,C22H34O3,"InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)",CCCCCCC=CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O,YXHVCZZLWZYHSA-UHFFFAOYSA-N,4,8.5,5,6,NA,NA,NA,NA,NA,NA,381,458,NA,NA,NA,NA,NA,NA,2,11
369401,Paullone,248.28,C16H12N2O,"InChI=1S/C16H12N2O/c19-15-9-12-10-5-1-3-7-13(10)18-16(12)11-6-2-4-8-14(11)17-15/h1-8,18H,9H2,(H,17,19)",C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24,VGMDAWVZNAXVDG-UHFFFAOYSA-N,7,2.6,1,NA,NA,NA,NA,2,NA,NA,80,NA,NA,NA,NA,159,NA,NA,2,3
369976,O-(Chloroacetylcarbamoyl)fumagillol,401.9,C19H28ClNO6,"InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1",CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)NC(=O)CCl)OC)C,MSHZHSPISPJWHW-PVDLLORBSA-N,12,2.5,1,NA,NA,NA,NA,1,NA,NA,61,NA,NA,NA,NA,61,NA,NA,2,2
373677,Colupulone,400.5,C25H36O4,"InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3",CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)O,UNCDMWKTFLUPHZ-UHFFFAOYSA-N,6,6.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
374711,"(1R,17S)-15-Methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one",275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8?,9?,10?,11?,12?,13?,15-,16-/m0/s1",CC1C[C@@]23[C@]14C5CC(C2CCCN3CC6C4O6)OC5=O,MVITYUVPZPGMRM-AIISZSCBSA-N,3,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
375682,(+)-alpha-Viniferin,678.7,C42H30O9,"InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H",C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O,KUTVNHOAKHJJFL-UHFFFAOYSA-N,7,6.8,3,1,NA,NA,NA,NA,NA,NA,232,77,NA,NA,NA,NA,NA,NA,2,4
376181,Tubacetine,511.6,C29H37NO7,"InChI=1S/C29H37NO7/c1-20(31)35-25(28(3,4)36-21(2)32)15-17-29(5)26(37-29)19-34-24-13-11-22(12-14-24)16-18-30-27(33)23-9-7-6-8-10-23/h6-14,25-26H,15-19H2,1-5H3,(H,30,33)",CC(=O)OC(CCC1(C(O1)COC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)C)C(C)(C)OC(=O)C,NOVLFFMRABKFQF-UHFFFAOYSA-N,4,4.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
376258,Bis(2-chloroethyl)(methyl)(4-nitrobenzyl)aminium,292.18,C12H17Cl2N2O2,"InChI=1S/C12H17Cl2N2O2/c1-16(8-6-13,9-7-14)10-11-2-4-12(5-3-11)15(17)18/h2-5H,6-10H2,1H3/q+1",C[N+](CCCl)(CCCl)CC1=CC=C(C=C1)[N+](=O)[O-],MBRFMTXYGMPQPW-UHFFFAOYSA-N,2,2.8,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
376833,"4-[(5R,8S,10R,13R,17R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16-,17+,18?,19?,20-,21?,23+,24+/m0/s1",CC(CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CC([C@H]4[C@@]3(CCC(C4)O)C)O)C,DGABKXLVXPYZII-LKDROFAPSA-N,5,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
379259,Tris(2-pyridylmethyl)amine,290.4,C18H18N4,"InChI=1S/C18H18N4/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18/h1-12H,13-15H2",C1=CC=NC(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3,VGUWFGWZSVLROP-UHFFFAOYSA-N,6,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
381152,Piperitenone,150.22,C10H14O,"InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3",CC1=CC(=O)C(=C(C)C)CC1,HKZQJZIFODOLFR-UHFFFAOYSA-N,10,2.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
382073,(-)-Sesamin,354.4,C20H18O6,"InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1",C1[C@@H]2[C@@H](CO[C@H]2C3=CC4=C(C=C3)OCO4)[C@@H](O1)C5=CC6=C(C=C5)OCO6,PEYUIKBAABKQKQ-NSMLZSOPSA-N,7,2.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,1,2
382514,Polyozellin,438.3,C22H14O10,"InChI=1S/C22H14O10/c1-7(23)29-19-17-9-3-11(25)13(27)5-15(9)32-22(17)20(30-8(2)24)18-10-4-12(26)14(28)6-16(10)31-21(18)19/h3-6,25-28H,1-2H3",CC(=O)OC1=C2C(=C(C3=C1C4=CC(=C(C=C4O3)O)O)OC(=O)C)C5=CC(=C(C=C5O2)O)O,CCNILPFRYYKQOP-UHFFFAOYSA-N,6,3.5,1,NA,NA,NA,NA,2,NA,NA,86,NA,NA,NA,NA,172,NA,NA,2,3
382580,"9beta,19-Cyclolanost-24-en-3beta-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1",CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-SPBTXPORSA-N,6,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
382948,"(1R,2R,12R,13S)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/t26?,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CCC=CC1)([C@H]4[C@]3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-WLGHZTCFSA-N,4,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
382975,3-(4-Hydroxyphenyl)chroman-7-ol,242.27,C15H14O3,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2",C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,ADFCQWZHKCXPAJ-UHFFFAOYSA-N,9,3,4,1,NA,1,NA,6,NA,NA,238,59,NA,59,NA,357,NA,NA,4,12
383414,Sandostatin,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)",CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O,DEQANNDTNATYII-UHFFFAOYSA-N,11,1,10,3,NA,5,NA,6,2,NA,431,129,NA,216,NA,259,86,NA,5,26
384876,Kusunokinin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m0/s1",COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC4=C(C=C3)OCO4)OC,LEVKKQBBEVGIKN-JKSUJKDBSA-N,6,3.8,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,NA,NA,2,2
386430,N-(((4-Methoxyphenyl)diazenyl)carbonyl)phenylalanine,327.33,C17H17N3O4,"InChI=1S/C17H17N3O4/c1-24-14-9-7-13(8-10-14)19-20-17(23)18-15(16(21)22)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,18,23)(H,21,22)",COC1=CC=C(C=C1)N=NC(=O)NC(CC2=CC=CC=C2)C(=O)O,QEEFJGYSUOAAFS-UHFFFAOYSA-N,3,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
387195,Sampangine,232.24,C15H8N2O,InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H,C1=CC=C2C(=C1)C3=NC=CC4=C3C(=NC=C4)C2=O,BWQKHOMAOVUASZ-UHFFFAOYSA-N,9,2.5,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
387316,Taurochenodeoxycholic acid,499.7,C26H45NO6S,"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,BHTRKEVKTKCXOH-BJLOMENOSA-N,11,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
387447,Bortezomib,384.2,C19H25BN4O4,"InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1",B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,GXJABQQUPOEUTA-RDJZCZTQSA-N,15,NULL,6,NA,2,4,NA,37,NA,NA,253,NA,84,169,NA,1561,NA,NA,4,49
388787,9-O-Demethylhomolycorine,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1",CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC,VLDOBKJPRUQEEC-FVQBIDKESA-N,5,1.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
389286,N4-Octadecylcytarabine,495.7,C27H49N3O5,"InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)",CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)C2C(C(C(O2)CO)O)O,HQHQCEKUGWOYPS-UHFFFAOYSA-N,5,7.1,NA,10,NA,1,NA,NA,1,NA,NA,556,NA,56,NA,NA,56,NA,3,12
389613,N-[4-(3-Acetamidopropylamino)butyl]acetamide,229.32,C11H23N3O2,"InChI=1S/C11H23N3O2/c1-10(15)13-8-4-3-6-12-7-5-9-14-11(2)16/h12H,3-9H2,1-2H3,(H,13,15)(H,14,16)",CC(=O)NCCCCNCCCNC(=O)C,BKCVMAZDKFQPHB-UHFFFAOYSA-N,4,-0.5,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
389883,"(R)-[1,1'-Binaphthalene]-2,2'-diyl bis(trifluoromethanesulfonate)",550.5,C22H12F6O6S2,"InChI=1S/C22H12F6O6S2/c23-21(24,25)35(29,30)33-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)34-36(31,32)22(26,27)28/h1-12H",C1=CC=C2C(=C1)C=CC(=C2C3=C(C=CC4=CC=CC=C43)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F,OYJLCOSEYYZULE-UHFFFAOYSA-N,6,7.6,2,NA,NA,NA,NA,2,NA,NA,145,NA,NA,NA,NA,145,NA,NA,2,4
390658,n-[3-(2-Amino-5-methoxyphenyl)-3-oxopropyl]acetamide,236.27,C12H16N2O3,"InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)",CC(=O)NCCC(=O)C1=C(C=CC(=C1)OC)N,RJQIZOKNUKRKTP-UHFFFAOYSA-N,7,0.7,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,86,NA,172,86,NA,3,4
390807,7-Methoxy-4-methylcoumarin,190.19,C11H10O3,"InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3",CC1=CC(=O)OC2=C1C=CC(=C2)OC,UDFPKNSWSYBIHO-UHFFFAOYSA-N,9,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
390986,Calcein AM,994.9,C46H46N2O23,"InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3",CC(=O)OCOC(=O)CN(CC1=CC2=C(C=C1OC(=O)C)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=C(C(=C3)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,BQRGNLJZBFXNCZ-UHFFFAOYSA-N,8,2.9,7,1,NA,6,NA,18,NA,NA,403,58,NA,346,NA,1037,NA,NA,4,32
392450,8-Desoxygartanin,380.4,C23H24O5,"InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3",CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)CC=C(C)C)O)C,GVQOVMKBYJKZSY-UHFFFAOYSA-N,8,6.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
392622,Ritonavir,720.9,C37H48N6O5S2,"InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1",CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O,NCDNCNXCDXHOMX-XGKFQTDJSA-N,15,6,3,5,NA,2,NA,4,2,NA,139,232,NA,93,NA,186,93,NA,5,16
393472,Acetogenins,470.6,C26H46O7,"InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3",CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC2=CC(OC2=O)C)O)O)O)O,CTUPPWQYDNGORK-UHFFFAOYSA-N,6,3.9,NA,8,NA,6,1,9,17,NA,NA,509,NA,382,64,573,1082,NA,5,41
393594,Furcelleran,477.5,C31H27NO4,"InChI=1S/C31H27NO4/c1-3-35-30(33)27-22(2)32-29(25-17-11-6-12-18-25)28(26(27)20-19-23-13-7-4-8-14-23)31(34)36-21-24-15-9-5-10-16-24/h4-18,26,32H,3,21H2,1-2H3",CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)C,SNVFDPHQAOXWJZ-UHFFFAOYSA-N,11,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
393595,"N-(9-Chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-2-phenylacetamide",403.8,C21H14ClN5O2,"InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)",C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5,TWWFAXQOKNBUCR-UHFFFAOYSA-N,10,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
393602,Rocaglaol,434.5,C26H26O6,"InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1",COC1=CC=C(C=C1)[C@]23[C@@H](C[C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC=CC=C5,RRVZOJQBRVGMMK-HCBGRYSISA-N,9,3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
394162,(-)-Mesembrine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1",CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC,DAHIQPJTGIHDGO-IRXDYDNUSA-N,4,2,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
395921,"3,6-Diamino-4-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile",250.26,C13H10N6,"InChI=1S/C13H10N6/c14-6-8-9(7-4-2-1-3-5-7)10-12(16)18-19-13(10)17-11(8)15/h1-5H,(H5,15,16,17,18,19)",C1=CC=C(C=C1)C2=C(C(=NC3=NNC(=C23)N)N)C#N,CLVVBNMTYMKNAP-UHFFFAOYSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
398017,"[4-Amino-2-(4-methoxyanilino)-1,3-thiazol-5-yl]-phenylmethanone",325.4,C17H15N3O2S,"InChI=1S/C17H15N3O2S/c1-22-13-9-7-12(8-10-13)19-17-20-16(18)15(23-17)14(21)11-5-3-2-4-6-11/h2-10H,18H2,1H3,(H,19,20)",COC1=CC=C(C=C1)NC2=NC(=C(S2)C(=O)C3=CC=CC=C3)N,IVBPIRYPDAOPPJ-UHFFFAOYSA-N,6,4.7,6,5,2,25,NA,7,7,NA,357,297,119,1486,NA,416,416,NA,6,52
398038,Cadambine,544.5,C27H32N2O10,"InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3",COC(=O)C1=COC(C2C1CC34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O,OVRROYYXOBYCSR-UHFFFAOYSA-N,5,-0.2,2,1,NA,NA,NA,1,NA,NA,172,86,NA,NA,NA,86,NA,NA,3,4
398116,"4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide",449.6,C28H39N3O2,"InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1",CCN(CC)C(=O)C1=CC=C(C=C1)[C@@H](C2=CC(=CC=C2)OC)N3C[C@@H](N(C[C@H]3C)CC=C)C,KQWVAUSXZDRQPZ-XXAUWVGASA-N,4,4.9,NA,NA,1,2,1,NA,NA,NA,NA,NA,69,137,69,NA,NA,NA,3,4
398407,"1,4-Diazabicyclo[3.2.2]nonane",126.2,C7H14N2,"InChI=1S/C7H14N2/c1-4-9-5-2-7(1)8-3-6-9/h7-8H,1-6H2",C1CN2CCC1NCC2,XJKNACDCUAFDHD-UHFFFAOYSA-N,5,0.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
398793,"4-[(6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3",CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC,MIBATSHDJRIUJK-UHFFFAOYSA-N,7,6.7,4,1,1,NA,NA,4,NA,NA,275,69,69,NA,NA,275,NA,NA,4,10
398937,Crinine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1",C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)O)OCO4,RPAORVSEYNOMBR-IUIKQTSFSA-N,8,1.7,3,1,NA,NA,NA,1,NA,NA,246,82,NA,NA,NA,82,NA,NA,3,5
400010,Bardoxolone,491.7,C31H41NO4,"InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)O,TXGZJQLMVSIZEI-UQMAOPSPSA-N,11,6.4,1,NA,2,1,NA,3,NA,NA,68,NA,137,68,NA,205,NA,NA,4,7
400406,"(1R,5S,7S)-3-[Hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione",502.7,C33H42O4,"InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/t25-,32-,33+/m0/s1",CC(=CC[C@H]1C[C@]2(C(=O)C(=C(C3=CC=CC=C3)O)C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C,KLFBRRJTELLZLW-DZMJNENTSA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
400769,Bardoxolone methyl,505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,WPTTVJLTNAWYAO-KPOXMGGZSA-N,13,6.7,1,NA,NA,3,NA,6,NA,NA,64,NA,NA,193,NA,386,NA,NA,3,10
400772,"7-Bromo-6-chloro-3-(3-((2S,3R)-3-hydroxypiperidin-2-yl)-2-oxopropyl)quinazolin-4(3H)-one",414.7,C16H17BrClN3O3,"InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m0/s1",C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O,LVASCWIMLIKXLA-LSDHHAIUSA-N,8,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
403165,"(2Z)-5'-Bromo-2,3'-biindole-2',3(1H,1'H)-dione ammoniate",341.16,C16H9BrN2O2,"InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,19,21H",C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=C(C=C4)Br)O,XMPHNZMDLSUDQI-UHFFFAOYSA-N,8,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
403788,"1-Hydroxy-2,1-benzoxaborolane",133.94,C7H7BO2,"InChI=1S/C7H7BO2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4,9H,5H2",B1(C2=CC=CC=C2CO1)O,XOQABDOICLHPIS-UHFFFAOYSA-N,9,NULL,5,1,NA,3,NA,4,NA,NA,313,63,NA,188,NA,250,NA,NA,4,13
405012,Indoximod,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m1/s1",CN1C=C(C2=CC=CC=C21)C[C@H](C(=O)O)N,ZADWXFSZEAPBJS-SNVBAGLBSA-N,11,-1.3,2,NA,NA,1,NA,6,1,NA,133,NA,NA,67,NA,399,67,NA,4,10
405242,"[3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)-2,2-dimethylpropyl]-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium",626.8,C38H50N4O4,"InChI=1S/C38H50N4O4/c1-38(2,26-40-36(45)31-20-13-16-28-17-14-21-32(33(28)31)37(40)46)27-42(5,6)24-12-8-7-11-23-41(3,4)25-15-22-39-34(43)29-18-9-10-19-30(29)35(39)44/h9-10,13-14,16-21H,7-8,11-12,15,22-27H2,1-6H3/q+2",CC(C)(CN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CCCN4C(=O)C5=CC=CC=C5C4=O,JUFKZJDUYOXXML-UHFFFAOYSA-N,1,5.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
405852,3-[2-(4-Hydroxyphenyl)ethenyl]-5-methoxyphenol,242.27,C15H14O3,"InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3",COC1=CC(=CC(=C1)O)C=CC2=CC=C(C=C2)O,KUWZXOMQXYWKBS-UHFFFAOYSA-N,4,3.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
407038,Dihydropyridine,81.12,C5H7N,"InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-4,6H,5H2",C1C=CC=CN1,MMWRGWQTAMNAFC-UHFFFAOYSA-N,5,1.1,29,20,1,23,NA,25,5,NA,1480,1021,51,1174,NA,1276,255,NA,6,103
407581,Buphanidrine,315.4,C18H21NO4,"InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3",COC1CC2C3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)C=C1,RNEXSBPDDRJJIY-UHFFFAOYSA-N,3,2.2,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
408285,4-(2-Aminoethyl)morpholine,130.19,C6H14N2O,InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2,C1COCCN1CCN,RWIVICVCHVMHMU-UHFFFAOYSA-N,12,-1.1,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
408439,6-Methoxy-N-(2-(2-piperidinyl)ethyl)-8-quinolinamine,285.4,C17H23N3O,"InChI=1S/C17H23N3O/c1-21-15-11-13-5-4-9-20-17(13)16(12-15)19-10-7-14-6-2-3-8-18-14/h4-5,9,11-12,14,18-19H,2-3,6-8,10H2,1H3",COC1=CC(=C2C(=C1)C=CC=N2)NCCC3CCCCN3,VEVGNPJKXAYEMU-UHFFFAOYSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
409301,Methylmercury chloride,251.08,CH3ClHg,InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1,C[Hg]Cl,BABMCXWQNSQAOC-UHFFFAOYSA-M,13,NULL,1,1,NA,NA,NA,5,NA,NA,62,62,NA,NA,NA,309,NA,NA,3,7
409366,"5,8-Dihydronaphthalen-1-amine",145.2,C10H11N,"InChI=1S/C10H11N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-3,5,7H,4,6,11H2",C1C=CCC2=C1C=CC=C2N,XISXRVFRLOWUBM-UHFFFAOYSA-N,3,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
409441,3-[1-(Dimethylamino)ethyl]phenol,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3",CC(C1=CC(=CC=C1)O)N(C)C,GQZXRLWUYONVCP-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
409518,Isorhyncophylline,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)",CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-UHFFFAOYSA-N,6,2.3,14,3,NA,6,NA,8,NA,NA,995,213,NA,426,NA,568,NA,NA,4,31
409694,3-Sulfopropanoic acid,154.14,C3H6O5S,"InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)",C(CS(=O)(=O)O)C(=O)O,OURSFPZPOXNNKX-UHFFFAOYSA-N,5,-1.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
409778,Digitonine,1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3",CC1CCC2(C(C3C(O2)C(C4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-UHFFFAOYSA-N,8,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
409805,"N6-[2-[5-(Diethylamino)pentan-2-ylamino]-6-methyl-4-pyrimidinyl]-2-methylquinoline-4,6-diamine",421.6,C24H35N7,"InChI=1S/C24H35N7/c1-6-31(7-2)12-8-9-16(3)27-24-28-18(5)14-23(30-24)29-19-10-11-22-20(15-19)21(25)13-17(4)26-22/h10-11,13-16H,6-9,12H2,1-5H3,(H2,25,26)(H2,27,28,29,30)",CCN(CC)CCCC(C)NC1=NC(=CC(=N1)NC2=CC3=C(C=C(N=C3C=C2)C)N)C,DEFBCZWQLILOJF-UHFFFAOYSA-N,7,4.7,4,NA,NA,NA,NA,2,NA,NA,258,NA,NA,NA,NA,129,NA,NA,2,6
410428,"N1-(Pyridin-2-yl)ethane-1,2-diamine",137.18,C7H11N3,"InChI=1S/C7H11N3/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2,(H,9,10)",C1=CC=NC(=C1)NCCN,TYHXIJJQIJKFSO-UHFFFAOYSA-N,6,0.1,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
413474,N-(4-Chlorophenyl)-2-hydroxynaphthalene-1-methaneamine,283.7,C17H14ClNO,"InChI=1S/C17H14ClNO/c18-13-6-8-14(9-7-13)19-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-10,19-20H,11H2",C1=CC=C2C(=C1)C=CC(=C2CNC3=CC=C(C=C3)Cl)O,CJSKBHKIZJSZAP-UHFFFAOYSA-N,1,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
413742,2-Hydroxy-1-propanesulfonic acid,140.16,C3H8O4S,"InChI=1S/C3H8O4S/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H,5,6,7)",CC(CS(=O)(=O)O)O,HSXUNHYXJWDLDK-UHFFFAOYSA-N,3,-1.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
414684,"[2-(3,4-Dihydroxyphenyl)-2-hydroxyethyl]-trimethylammonium",212.27,C11H18NO3,"InChI=1S/C11H17NO3/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8/h4-6,11,15H,7H2,1-3H3,(H-,13,14)/p+1",C[N+](C)(C)CC(C1=CC(=C(C=C1)O)O)O,KOCLPWNIIAMDIN-UHFFFAOYSA-O,3,-0.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
414976,Oxomethylideneiron,83.85,CFeO,InChI=1S/CO.Fe/c1-2;,C(=O)=[Fe],SVMGVNXXUVNGRK-UHFFFAOYSA-N,2,NULL,NA,NA,1,1,NA,3,NA,NA,NA,NA,63,63,NA,189,NA,NA,3,5
415118,2-Methylpropanimidamide,86.14,C4H10N2,"InChI=1S/C4H10N2/c1-3(2)4(5)6/h3H,1-2H3,(H3,5,6)",CC(C)C(=N)N,NDAJNMAAXXIADY-UHFFFAOYSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
416228,CID 416228,631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3",CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-UHFFFAOYSA-N,5,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
416247,Norbelladine,259.3,C15H17NO3,"InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2",C1=CC(=CC=C1CCNCC2=CC(=C(C=C2)O)O)O,YJYUDTAJVLORNV-UHFFFAOYSA-N,7,2.2,5,NA,NA,NA,NA,1,NA,NA,443,NA,NA,NA,NA,89,NA,NA,2,6
417411,"[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxybut-3-enimidothioate",359.4,C10H17NO9S2,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)",C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O,PHZOWSSBXJXFOR-UHFFFAOYSA-N,0,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
418553,Catharanthine hcl,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3",CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-UHFFFAOYSA-N,6,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
419029,Lobinaline,386.6,C27H34N2,"InChI=1S/C27H34N2/c1-29-18-10-15-22-25(29)19-23(20-11-4-2-5-12-20)27(24-16-8-9-17-28-24)26(22)21-13-6-3-7-14-21/h2-7,11-14,22-23,25-27H,8-10,15-19H2,1H3",CN1CCCC2C1CC(C(C2C3=CC=CC=C3)C4=NCCCC4)C5=CC=CC=C5,MVIXAPHJOKOOEU-UHFFFAOYSA-N,4,4.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
419775,Pavine,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3",COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC,SRSPZLZVGPJHJH-UHFFFAOYSA-N,5,2.8,1,1,NA,NA,NA,1,NA,NA,84,84,NA,NA,NA,84,NA,NA,3,3
420422,Convolamine,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3",CN1C2CCC1CC(C2)OC(=O)C3=CC(=C(C=C3)OC)OC,AEFPCFUCFQBXDQ-UHFFFAOYSA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
420804,"1,2-Dimethyl-3,4-dihydro-1H-isoquinoline-6,7-diol",193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3",CC1C2=CC(=C(C=C2CCN1C)O)O,RKMGOUZXGHZLBJ-UHFFFAOYSA-N,5,1.5,NA,NA,NA,6,NA,1,5,NA,NA,NA,NA,512,NA,85,426,NA,3,12
421352,N-(1-Phenylpentylidene)hydroxylamine,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-2-3-9-11(12-13)10-7-5-4-6-8-10/h4-8,13H,2-3,9H2,1H3",CCCCC(=NO)C1=CC=CC=C1,YDABARPWSZPQDA-UHFFFAOYSA-N,5,3.2,3,NA,NA,NA,NA,1,NA,NA,252,NA,NA,NA,NA,84,NA,NA,2,4
422111,Anguidine,366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3",CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-UHFFFAOYSA-N,13,0.2,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
422478,Isoindoline,119.16,C8H9N,"InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2",C1C2=CC=CC=C2CN1,GWVMLCQWXVFZCN-UHFFFAOYSA-N,8,0.9,2,NA,NA,NA,NA,2,NA,NA,154,NA,NA,NA,NA,154,NA,NA,2,4
424078,"N,N-Dimethyl-4-(1-methylpyridin-1-ium-4-yl)aniline",213.3,C14H17N2,"InChI=1S/C14H17N2/c1-15(2)14-6-4-12(5-7-14)13-8-10-16(3)11-9-13/h4-11H,1-3H3/q+1",C[N+]1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C,STISAGSIGFOUGZ-UHFFFAOYSA-N,4,2.7,18,4,1,NA,NA,8,2,NA,1352,301,75,NA,NA,601,150,NA,5,33
424361,4-Aminopiperidine,100.16,C5H12N2,"InChI=1S/C5H12N2/c6-5-1-3-7-4-2-5/h5,7H,1-4,6H2",C1CNCCC1N,BCIIMDOZSUCSEN-UHFFFAOYSA-N,6,-0.6,2,NA,1,NA,NA,1,NA,NA,157,NA,79,NA,NA,79,NA,NA,3,4
424631,Levodopa methyl ester,211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3",COC(=O)C(CC1=CC(=C(C=C1)O)O)N,XBBDACCLCFWBSI-UHFFFAOYSA-N,6,-0.2,NA,NA,NA,14,NA,1,5,NA,NA,NA,NA,1102,NA,79,394,NA,3,20
425400,Tocopherol succinate,530.8,C33H54O5,"InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)",CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)O)C,IELOKBJPULMYRW-UHFFFAOYSA-N,10,10.2,2,NA,NA,3,NA,1,NA,NA,139,NA,NA,209,NA,70,NA,NA,3,6
425975,Rhamnolipid R 1,650.8,C32H58O13,"InChI=1S/C32H58O13/c1-5-7-9-11-13-15-21(17-23(33)34)43-24(35)18-22(16-14-12-10-8-6-2)44-32-30(28(39)26(37)20(4)42-32)45-31-29(40)27(38)25(36)19(3)41-31/h19-22,25-32,36-40H,5-18H2,1-4H3,(H,33,34)",CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1C(C(C(C(O1)C)O)O)OC2C(C(C(C(O2)C)O)O)O,FCBUKWWQSZQDDI-UHFFFAOYSA-N,4,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
425990,Paeonia moutan,480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3",CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O,YKRGDOXKVOZESV-UHFFFAOYSA-N,7,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
426058,Bicyclomycin,302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)",CC(CO)(C(C12C(=O)NC(C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-UHFFFAOYSA-N,7,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
426318,Ala-Thr,190.2,C7H14N2O4,"InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)",CC(C(C(=O)O)NC(=O)C(C)N)O,BUQICHWNXBIBOG-UHFFFAOYSA-N,5,-3.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
426719,Solaniol (sesquiterpene),382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3",CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-UHFFFAOYSA-N,5,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
428573,Eprodisate,204.2,C3H8O6S2,"InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)",C(CS(=O)(=O)O)CS(=O)(=O)O,MGNVWUDMMXZUDI-UHFFFAOYSA-N,9,-1.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
428913,N-(2-Aminoethyl)glycine,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c5-1-2-6-3-4(7)8/h6H,1-3,5H2,(H,7,8)",C(CNCC(=O)O)N,PIINGYXNCHTJTF-UHFFFAOYSA-N,6,-3.8,3,3,NA,1,NA,15,3,NA,230,230,NA,77,NA,1149,230,NA,5,25
429551,"1H-1,5-Benzodiazepine",144.17,C9H8N2,"InChI=1S/C9H8N2/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7,10H",C1=CC=C2C(=C1)NC=CC=N2,ZVAPWJGRRUHKGP-UHFFFAOYSA-N,4,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
429559,CID 429559,496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3",CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O,FCHVXNVDFYXLIL-UHFFFAOYSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
430146,"Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7alpha,15-tetrahydroxy-",312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3",CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-UHFFFAOYSA-N,10,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
430245,Demethylmorphine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2",C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O,ONBWJWYUHXVEJS-UHFFFAOYSA-N,11,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
431013,"7-Methyl-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-8-ol",295.3,C18H17NO3,"InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3",CN1CCC2=CC3=C(C4=C2C1C(C5=CC=CC=C54)O)OCO3,NVMGTUCOAQKLLO-UHFFFAOYSA-N,0,2.2,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
431064,Annotinin,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3",CC1CC23C14C5CC(C2CCCN3CC6C4O6)OC5=O,MVITYUVPZPGMRM-UHFFFAOYSA-N,3,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
431734,Anatoxin-a,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3",CC(=O)C1=CCCC2CCC1N2,SGNXVBOIDPPRJJ-UHFFFAOYSA-N,14,0.8,1,1,NA,NA,NA,3,1,NA,69,69,NA,NA,NA,206,69,NA,4,6
431865,"1-Cyclohexyl-4-(1,2-diphenylethyl)piperazine",348.5,C24H32N2,"InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2",C1CCC(CC1)N2CCN(CC2)C(CC3=CC=CC=C3)C4=CC=CC=C4,IGBRRSIHEGCUEN-UHFFFAOYSA-N,5,5.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
432116,Ginsenoside A2,801,C42H72O14,"InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C,YURJSTAIMNSZAE-UHFFFAOYSA-N,6,2.7,1,NA,NA,6,NA,3,NA,NA,76,NA,NA,459,NA,229,NA,NA,3,10
432922,Yadanziolide C,410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3",CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-UHFFFAOYSA-N,4,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
433449,"Carbamic acid [6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)",CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC,AYUNIORJHRXIBJ-UHFFFAOYSA-N,6,2.6,6,NA,4,5,NA,10,1,NA,364,NA,243,303,NA,607,61,NA,5,26
433451,Gomisin K3,402.5,C23H30O6,"InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3",CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC)O)OC)OC,FYSHYFPJBONYCQ-UHFFFAOYSA-N,5,4.9,4,NA,NA,1,NA,2,NA,NA,328,NA,NA,82,NA,164,NA,NA,3,7
433869,"5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)",CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-UHFFFAOYSA-N,5,5.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,2,2
433902,"[25-Acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3",CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O,MJQUEDHRCUIRLF-UHFFFAOYSA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
433923,"7-(Hydroxy(oxido)amino)naphtho[1,2-c][1,2,5]oxadiazole-5-sulfonic acid",295.23,C10H5N3O6S,"InChI=1S/C10H5N3O6S/c14-13(15)5-1-2-6-7(3-5)9(20(16,17)18)4-8-10(6)12-19-11-8/h1-4H,(H,16,17,18)",C1=CC2=C(C=C1[N+](=O)[O-])C(=CC3=NON=C23)S(=O)(=O)O,IINSJYCETWCITA-UHFFFAOYSA-N,4,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
433941,2-Iminothiolane,101.17,C4H7NS,"InChI=1S/C4H7NS/c5-4-2-1-3-6-4/h5H,1-3H2",C1CC(=N)SC1,CNHYKKNIIGEXAY-UHFFFAOYSA-N,6,0.8,2,NA,NA,1,NA,1,NA,NA,142,NA,NA,85,NA,85,NA,NA,3,4
434770,Antibiotic BMG 162aF2,403.5,C17H37N7O4,"InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)",C(CCN=C(N)N)CC(CC(=O)NC(C(=O)NCCCCNCCCN)O)O,GDVNLLJNADMLLR-UHFFFAOYSA-N,5,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
435038,"3,6-Diamino-acridine-9-carbonitrile",234.26,C14H10N4,"InChI=1S/C14H10N4/c15-7-12-10-3-1-8(16)5-13(10)18-14-6-9(17)2-4-11(12)14/h1-6H,16-17H2",C1=CC2=C(C=C1N)N=C3C=C(C=CC3=C2C#N)N,PUMGFEMNXBLDKD-UHFFFAOYSA-N,2,1.5,2,NA,NA,NA,NA,1,NA,NA,130,NA,NA,NA,NA,65,NA,NA,2,3
435277,Barringtogenol C,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3",CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)C)O)C)C,AYDKOFQQBHRXEW-UHFFFAOYSA-N,6,4.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
435278,16-Deoxybarringtogenol C,474.7,C30H50O4,"InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3",CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)O)CO)C)C)(C)C)O)C)C,BIYKZVKORGTONM-UHFFFAOYSA-N,5,5.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
436156,Methiopropamine,155.26,C8H13NS,"InChI=1S/C8H13NS/c1-7(9-2)6-8-4-3-5-10-8/h3-5,7,9H,6H2,1-2H3",CC(CC1=CC=CS1)NC,HPHUWHKFQXTZPS-UHFFFAOYSA-N,5,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
437152,8-Azaspiro[4.5]decane,139.24,C9H17N,"InChI=1S/C9H17N/c1-2-4-9(3-1)5-7-10-8-6-9/h10H,1-8H2",C1CCC2(C1)CCNCC2,AXMNGEUJXLXFRY-UHFFFAOYSA-N,4,2.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
437917,"2,7-Diacetamido-9H-fluorene-3-sulfonic acid",360.4,C17H16N2O5S,"InChI=1S/C17H16N2O5S/c1-9(20)18-13-3-4-14-11(6-13)5-12-7-16(19-10(2)21)17(8-15(12)14)25(22,23)24/h3-4,6-8H,5H2,1-2H3,(H,18,20)(H,19,21)(H,22,23,24)",CC(=O)NC1=CC2=C(C=C1)C3=CC(=C(C=C3C2)NC(=O)C)S(=O)(=O)O,XREKFNYTAUIEBP-UHFFFAOYSA-N,0,1.2,10,10,NA,NA,NA,NA,NA,NA,800,800,NA,NA,NA,NA,NA,NA,2,20
439153,"1,4-Dihydronicotinamide adenine dinucleotide",665.4,C21H29N7O14P2,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,BOPGDPNILDQYTO-NNYOXOHSSA-N,11,-5.7,136,27,21,214,8,312,63,2,5638,1119,871,8871,332,12934,2612,83,8,783
439155,S-Adenosyl-L-homocysteine,384.41,C14H20N6O5S,"InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N,ZJUKTBDSGOFHSH-WFMPWKQPSA-N,11,-3.5,39,18,1,24,NA,31,4,NA,2093,966,54,1288,NA,1664,215,NA,6,117
439156,UDP-D-glucose,566.3,C15H24N2O17P2,"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,HSCJRCZFDFQWRP-RDKQLNKOSA-N,6,-6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
439161,Succinyl CoA,867.6,C25H40N7O19P3S,"InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O,VNOYUJKHFWYWIR-FZEDXVDRSA-N,4,-6.2,NA,NA,1,NA,NA,1,NA,NA,NA,NA,74,NA,NA,74,NA,NA,2,2
439162,Sn-Glycerol 3-phosphate,172.07,C3H9O6P,"InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1",C([C@H](COP(=O)(O)O)O)O,AWUCVROLDVIAJX-GSVOUGTGSA-N,8,-2.9,6,3,1,2,NA,5,2,NA,314,157,52,105,NA,261,123,NA,6,19
439168,d-Glyceraldehyde 3-phosphate,170.06,C3H7O6P,"InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1",C([C@H](C=O)O)OP(=O)(O)O,LXJXRIRHZLFYRP-VKHMYHEASA-N,9,-2.7,6,1,1,NA,NA,6,NA,NA,369,74,62,NA,NA,369,NA,NA,4,14
439170,"3-[8,13-Bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid",831.1,C42H54N8O6S2,"InChI=1S/C42H54N8O6S2/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7/h13-16,23-24,27-28,49-50H,9-12,17-18,43-44H2,1-8H3,(H,45,55)(H,46,56)(H,51,52)(H,53,54)",CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)SCC(C(=O)NC)N)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)SCC(C(=O)NC)N,LXLMBDDVKYWIHC-UHFFFAOYSA-N,0,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
439173,Butiryl-SCoA,837.6,C25H42N7O17P3S,"InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20?,24-/m1/s1",CCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,CRFNGMNYKDXRTN-XBTRWLRFSA-N,4,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
439174,N-Acetyl-D-Glucosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,OVRNDRQMDRJTHS-RTRLPJTCSA-N,11,-1.7,174,16,4,19,NA,176,NA,NA,7758,713,178,847,NA,7847,NA,NA,5,389
439176,5'-Deoxy-5'-methylthioadenosine,297.34,C11H15N5O3S,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,WUUGFSXJNOTRMR-IOSLPCCCSA-N,14,-0.3,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,126,NA,63,NA,NA,2,3
439177,Glycogen,666.6,C24H42O21,"InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,BYSGBSNPRWKUQH-UJDJLXLFSA-N,8,-8.5,1417,170,49,206,NA,1016,37,4,48131,5774,1664,6997,NA,34511,1257,136,7,2899
439178,Cellose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-CUHNMECISA-N,7,-4.7,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
439179,UDP-D-xylose,536.28,C14H22N2O16P2,"InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12?,13?/m1/s1",C1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O,DQQDLYVHOTZLOR-QDHANXEVSA-N,4,-6.6,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
439182,5'-Deoxyadenosine,251.24,C10H13N5O3,"InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1",C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,XGYIMTFOTBMPFP-KQYNXXCUSA-N,10,-0.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
439183,3-Phosphoglyceric acid,186.06,C3H7O7P,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",C([C@H](C(=O)O)O)OP(=O)(O)O,OSJPPGNTCRNQQC-UWTATZPHSA-N,9,-2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
439185,"Uridine 5'-(trihydrogen diphosphate), P'-[2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl] ester",607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-CBKXPRBGSA-N,3,-6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
439186,D-(+)-Maltose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-PICCSMPSSA-N,10,-4.7,19,NA,1,1,NA,13,1,NA,961,NA,51,51,NA,658,51,NA,5,35
439192,L-Sorbose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1",C1[C@@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O,LKDRXBCSQODPBY-AMVSKUEXSA-N,9,-2.8,2,1,NA,1,NA,1,NA,NA,124,62,NA,62,NA,62,NA,NA,4,5
439194,"(2R)-2,3-Dihydroxypropanoic acid",106.08,C3H6O4,"InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1",C([C@H](C(=O)O)O)O,RBNPOMFGQQGHHO-UWTATZPHSA-N,7,-1.5,1,1,NA,NA,NA,1,NA,NA,72,72,NA,NA,NA,72,NA,NA,3,3
439195,L-Arabinose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1",C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O,SRBFZHDQGSBBOR-HWQSCIPKSA-N,11,-2.5,2,1,1,NA,NA,5,NA,NA,107,54,54,NA,NA,269,NA,NA,4,9
439196,"2,3-Dihydroxy-1,4-dithiobutane",154.3,C4H10O2S2,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1",C([C@@H]([C@H](CS)O)O)S,VHJLVAABSRFDPM-IMJSIDKUSA-N,12,-0.4,43,6,9,23,NA,59,4,NA,2011,281,421,1076,NA,2760,187,NA,6,144
439197,N-Acetyl-Neuraminic Acid,309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1",CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-LUWBGTNYSA-N,11,-3.5,8,4,NA,1,NA,8,NA,NA,419,210,NA,52,NA,419,NA,NA,4,21
439198,beta-D-Mannose 6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O,NBSCHQHZLSJFNQ-RWOPYEJCSA-N,8,-4.2,26,3,1,19,NA,63,1,NA,1413,163,54,1033,NA,3424,54,NA,6,113
439201,Bradykinin,1060.2,C50H73N15O11,"InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,QXZGBUJJYSLZLT-FDISYFBBSA-N,12,-4.8,85,10,2,9,NA,44,NA,NA,3486,410,82,369,NA,1804,NA,NA,5,150
439202,L-Canavanine,176.17,C5H12N4O3,"InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1",C(CON=C(N)N)[C@@H](C(=O)O)N,FSBIGDSBMBYOPN-VKHMYHEASA-N,15,-4.8,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,63,NA,251,NA,NA,2,5
439207,Amylopectin,828.7,C30H52O26,"InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O)O,WMGFVAGNIYUEEP-WUYNJSITSA-N,9,-10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
439213,D-Glucosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O,MSWZFWKMSRAUBD-IVMDWMLBSA-N,13,-2.8,33,NA,5,3,NA,30,NA,NA,1564,NA,237,142,NA,1422,NA,NA,4,71
439215,D-Galacturonic Acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1",[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-YMDCURPLSA-N,8,-2.3,4,NA,1,3,NA,4,NA,NA,212,NA,61,159,NA,212,NA,NA,4,12
439217,Glucosamine 6-phosphate,259.149,C6H14NO8P,"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O,XHMJOUIAFHJHBW-UKFBFLRUSA-N,9,-6.8,1,NA,1,1,NA,1,1,NA,68,NA,68,68,NA,68,68,NA,5,5
439218,3-Hydroxy-3-methylglutaryl-coenzyme A,911.7,C27H44N7O20P3S,"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21?,25-,27+/m1/s1",C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,CABVTRNMFUVUDM-MIGRVSMKSA-N,6,-6.6,154,57,6,34,NA,84,2,NA,6573,2433,256,1451,NA,3585,85,NA,6,337
439224,Carnosine,226.23,C9H14N4O3,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN,CQOVPNPJLQNMDC-ZETCQYMHSA-N,13,-4,83,17,1,32,NA,97,NA,1,4494,921,54,1733,NA,5253,NA,54,6,231
439229,Stearoyl coenzyme A,1034,C39H70N7O17P3S,"InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34?,38-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,SIARJEKBADXQJG-KBEKLFCESA-N,6,2.8,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
439230,Mevalonic acid,148.16,C6H12O4,"InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1",C[C@@](CCO)(CC(=O)O)O,KJTLQQUUPVSXIM-ZCFIWIBFSA-N,13,-1,48,9,2,6,NA,43,NA,NA,2357,449,100,299,NA,2111,NA,NA,5,108
439232,N-Acetylornithine,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1",CC(=O)N[C@@H](CCCN)C(=O)O,JRLGPAXAGHMNOL-LURJTMIESA-N,7,-4.8,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
439236,Ribose-1-phosphate,230.11,C5H11O8P,"InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1",C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O,YXJDFQJKERBOBM-TXICZTDVSA-N,8,-3.1,2,NA,NA,2,NA,2,NA,NA,149,NA,NA,149,NA,149,NA,NA,3,6
439242,Raffinose,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O,MUPFEKGTMRGPLJ-ZQSKZDJDSA-N,10,-5.8,2,NA,NA,2,NA,NA,NA,NA,119,NA,NA,119,NA,NA,NA,NA,2,4
439246,Naringenin,272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1",C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,FTVWIRXFELQLPI-ZDUSSCGKSA-N,14,2.4,42,7,1,21,NA,59,2,NA,2266,378,54,1133,NA,3183,108,NA,6,132
439258,L-Cystathionine,222.26,C7H14N2O4S,"InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1",C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N,ILRYLPWNYFXEMH-WHFBIAKZSA-N,8,-6,15,6,2,5,NA,15,NA,NA,856,343,114,285,NA,856,NA,NA,5,43
439260,Norepinephrine,169.18,C8H11NO3,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1",C1=CC(=C(C=C1[C@H](CN)O)O)O,SFLSHLFXELFNJZ-QMMMGPOBSA-N,16,-1.2,634,276,60,982,27,586,359,35,19337,8418,1830,29951,824,17873,10950,1068,8,2959
439262,beta-Glucan,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-URKRLVJHSA-N,8,-6.9,11,3,1,4,NA,10,NA,NA,521,142,47,189,NA,474,NA,NA,5,29
439268,2-Deoxy-D-arabino-hexopyranose,164.16,C6H12O5,"InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1",C1[C@H]([C@@H]([C@H](OC1O)CO)O)O,PMMURAAUARKVCB-CERMHHMHSA-N,7,-1.6,1,NA,NA,NA,1,NA,1,NA,72,NA,NA,NA,72,NA,72,NA,3,3
439271,N-Acetyllactosamine,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O,KFEUJDWYNGMDBV-LODBTCKLSA-N,10,-4.7,1,1,1,NA,NA,1,NA,NA,60,60,60,NA,NA,60,NA,NA,4,4
439278,2-Phospho-D-Glyceric Acid,186.06,C3H7O7P,"InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1",C([C@H](C(=O)O)OP(=O)(O)O)O,GXIURPTVHJPJLF-UWTATZPHSA-N,7,-2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
439280,5-Hydroxy-L-tryptophan,220.22,C11H12N2O3,"InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1",C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N,LDCYZAJDBXYCGN-VIFPVBQESA-N,15,-1.2,5,1,2,15,NA,4,8,NA,285,57,114,856,NA,228,457,NA,6,35
439281,N-Acetyl-D-Mannosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1",CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,OVRNDRQMDRJTHS-ZTVVOAFPSA-N,11,-1.7,2,2,NA,1,NA,5,1,NA,126,126,NA,63,NA,314,63,NA,5,11
439284,alpha-D-Glucose-6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O,NBSCHQHZLSJFNQ-DVKNGEFBSA-N,9,-4.2,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
439285,"2-(((R)-2,3-Dihydroxypropyl)phosphoryloxy)-N,N,N-trimethylethanaminium",258.23,C8H21NO6P,"InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1",C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O,SUHOQUVVVLNYQR-MRVPVSSYSA-O,6,-2.3,55,27,4,7,1,37,1,1,3083,1513,233,408,56,2074,56,56,8,133
439294,"2,4,6/3,5-Pentahydroxycyclohexanone",178.14,C6H10O6,"InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1?,2-,3+,4+,5-",[C@H]1([C@H](C(=O)[C@H]([C@@H](C1O)O)O)O)O,VYEGBDHSGHXOGT-ZLIBEWLCSA-N,6,-3.3,2,1,NA,NA,NA,1,NA,NA,177,89,NA,NA,NA,89,NA,NA,3,4
439298,A3'p5'A3'p5'A,925.7,C30H37N15O16P2,"InChI=1S/C30H37N15O16P2/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(48)16(47)11(58-28)2-55-62(51,52)61-21-12(59-30(19(21)50)45-9-42-15-24(33)36-6-39-27(15)45)3-56-63(53,54)60-20-10(1-46)57-29(18(20)49)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-50H,1-3H2,(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C(N=CN=C98)N)CO)O)O)N,CUJKPTPMTCNOKC-UQTMIEBXSA-N,5,-7.6,21,6,1,9,NA,56,2,NA,1007,288,48,431,NA,2684,96,NA,6,95
439302,Oxytocin,1007.2,C43H66N12O12S2,"InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,XNOPRXBHLZRZKH-DSZYJQQASA-N,16,-2.6,42,15,15,24,NA,31,2,2,1711,611,611,978,NA,1263,81,81,7,131
439305,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1",C[C@H]1[C@H]2[C@H]([C@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)O[C@]11CCC(CO1)C,UVYVLBIGDKGWPX-QYLWGQLPSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
439306,Laminaran,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16?,17?,18?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,DBTMGCOVALSLOR-VPNXCSTESA-N,8,-5.8,2,NA,NA,NA,NA,1,NA,NA,127,NA,NA,NA,NA,63,NA,NA,2,3
439316,Dopaquinone,195.17,C9H9NO4,"InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1",C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N,AHMIDUVKSGCHAU-LURJTMIESA-N,7,-3.4,1,NA,NA,5,NA,1,NA,NA,72,NA,NA,358,NA,72,NA,NA,3,7
439322,Pantetheine,278.37,C11H22N2O4S,"InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCS)O,ZNXZGRMVNNHPCA-VIFPVBQESA-N,10,-1,NA,NA,1,1,NA,3,NA,NA,NA,NA,75,75,NA,224,NA,NA,3,5
439341,Maltose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-ASMJPISFSA-N,13,-4.7,19,NA,1,1,NA,13,1,NA,962,NA,51,51,NA,658,51,NA,5,35
439352,Dithioerythritol,154.3,C4H10O2S2,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+",C([C@H]([C@H](CS)O)O)S,VHJLVAABSRFDPM-ZXZARUISSA-N,12,-0.4,12,3,3,3,NA,20,NA,NA,676,169,169,169,NA,1127,NA,NA,5,41
439353,beta-D-Galactose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-FPRJBGLDSA-N,10,-2.6,6,1,2,3,NA,9,1,NA,345,57,115,172,NA,517,57,NA,6,22
439357,alpha D-Galactose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-PHYPRBDBSA-N,11,-2.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
439373,L-Gulonolactone,178.14,C6H10O6,"InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1",C([C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O)O,SXZYCXMUPBBULW-SKNVOMKLSA-N,7,-2,NA,1,NA,NA,NA,1,NA,NA,NA,65,NA,NA,NA,65,NA,NA,2,2
439375,N-Carbamoylsarcosine,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)",CN(CC(=O)O)C(=O)N,SREKYKXYSQMOIB-UHFFFAOYSA-N,9,-1.3,5,2,NA,3,NA,8,NA,NA,268,107,NA,161,NA,429,NA,NA,4,18
439378,L-Theanine,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1",CCNC(=O)CC[C@@H](C(=O)O)N,DATAGRPVKZEWHA-YFKPBYRVSA-N,14,-3.6,12,7,2,5,NA,22,1,NA,765,446,127,319,NA,1402,85,NA,6,49
439383,(S)-6-Hydroxynicotine,178.23,C10H14N2O,"InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1",CN1CCC[C@H]1C2=CNC(=O)C=C2,ATRCOGLZUCICIV-VIFPVBQESA-N,5,0.1,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,NA,NA,NA,1,4
439391,(2R)-2-Hydroxypentanedioic acid,148.11,C5H8O5,"InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1",C(CC(=O)O)[C@H](C(=O)O)O,HWXBTNAVRSUOJR-GSVOUGTGSA-N,9,-1,1,NA,NA,NA,NA,6,NA,NA,64,NA,NA,NA,NA,382,NA,NA,2,7
439407,Dithiane diol,152.2,C4H8O2S2,"InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1",C1[C@@H]([C@H](CSS1)O)O,YPGMOWHXEQDBBV-IMJSIDKUSA-N,12,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
439423,7-Dehydrocholesterol,384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C,UCTLRSWJYQTBFZ-DDPQNLDTSA-N,10,8,4,1,NA,2,NA,10,NA,NA,238,59,NA,119,NA,594,NA,NA,4,17
439435,Danshensu,198.17,C9H10O5,"InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)",C1=CC(=C(C=C1CC(C(=O)O)O)O)O,PAFLSMZLRSPALU-UHFFFAOYSA-N,8,-0.2,3,1,NA,NA,NA,1,1,NA,234,84,NA,NA,NA,78,78,NA,4,6
439456,"d-Myo-inositol-1,4,5-triphosphate",420.1,C6H15O15P3,"InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1",[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O,MMWCIQZXVOZEGG-XJTPDSDZSA-N,11,-7,75,9,31,11,NA,74,NA,NA,3769,452,1558,553,NA,3719,NA,NA,5,200
439463,5-O-(1-Carboxyvinyl)-3-phosphoshikimic acid,324.18,C10H13O10P,"InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1",C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O,QUTYKIXIUDQOLK-PRJMDXOYSA-N,8,-1.8,17,1,1,7,1,8,4,NA,956,56,56,394,56,450,225,NA,7,39
439494,"1,2,4,5,6-Pentahydroxyhexan-3-one",180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2",C(C(C(C(=O)C(CO)O)O)O)O,DWJZKGYQNOQQEZ-UHFFFAOYSA-N,4,-3.3,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
439495,"Arginine, ethyl ester",202.25,C8H18N4O2,"InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1",CCOC(=O)[C@H](CCCN=C(N)N)N,AKGWUHIOEVNNPC-LURJTMIESA-N,4,-1.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,1,1
439498,Cysteinylglycine,178.21,C5H10N2O3S,"InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1",C([C@@H](C(=O)NCC(=O)O)N)S,ZUKPVRWZDMRIEO-VKHMYHEASA-N,11,-3.7,5,2,NA,10,NA,5,1,NA,313,125,NA,625,NA,313,63,NA,5,23
439500,Glu-glu,276.24,C10H16N2O7,"InChI=1S/C10H16N2O7/c11-5(1-3-7(13)14)9(17)12-6(10(18)19)2-4-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N,KOSRFJWDECSPRO-WDSKDSINSA-N,8,-5.1,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
439501,Ouabain,584.7,C29H44O12,"InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,LPMXVESGRSUGHW-HBYQJFLCSA-N,16,-1.7,15,4,3,6,NA,39,6,NA,653,174,131,261,NA,1698,261,NA,6,73
439507,D-Allose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1",C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O,WQZGKKKJIJFFOK-IVMDWMLBSA-N,9,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
439514,Scopolin,354.31,C16H18O9,"InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,SGTCGCCQZOUMJJ-YMILTQATSA-N,9,-1.1,3,NA,NA,NA,NA,NA,NA,NA,224,NA,NA,NA,NA,NA,NA,NA,1,3
439517,Agaritine,267.28,C12H17N3O4,"InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1",C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N,SRSPQXBFDCGXIZ-JTQLQIEISA-N,12,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
439518,Amastatin,474.5,C21H38N4O8,"InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1",CC(C)C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)O)N,QFAADIRHLBXJJS-ZAZJUGBXSA-N,10,-2,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
439520,Bile acid,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16?,17?,18?,19+,20-,22?,23?,24?/m0/s1",CC(CCC(=O)O)C1CCC2C1([C@H](CC3C2[C@@H](C[C@H]4C3(CC[C@H](C4)O)C)O)O)C,BHQCQFFYRZLCQQ-UMZBRFQRSA-N,6,3.6,56,19,8,30,1,78,3,NA,2123,720,303,1137,38,2957,114,NA,7,195
439524,D-Leucine,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1",CC(C)C[C@H](C(=O)O)N,ROHFNLRQFUQHCH-RXMQYKEDSA-N,12,-1.5,3,1,NA,2,NA,1,1,NA,207,69,NA,138,NA,69,69,NA,5,8
439525,Vepesid J,588.6,C29H32O13,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1",CC1OCC2C(O1)C(C(C(O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,VJJPUSNTGOMMGY-SEMSPOPGSA-N,9,0.6,1,1,NA,NA,NA,2,NA,NA,51,51,NA,NA,NA,102,NA,NA,3,4
439530,Puromycin,471.5,C22H29N7O5,"InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1",CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O,RXWNCPJZOCPEPQ-NVWDDTSBSA-N,14,0,7,NA,2,2,NA,14,2,NA,370,NA,106,106,NA,740,106,NA,5,27
439531,Stachyose,666.6,C24H42O21,"InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O,UQZIYBXSHAGNOE-XNSRJBNMSA-N,9,-8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,2,2
439533,Taxifolin,304.25,C15H12O7,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1",C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,CXQWRCVTCMQVQX-LSDHHAIUSA-N,15,1.5,16,6,NA,2,NA,9,NA,NA,984,369,NA,123,NA,554,NA,NA,4,33
439535,"2,3,4-Trihydroxybutanoic acid",136.1,C4H8O5,"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)",C(C(C(C(=O)O)O)O)O,JPIJQSOTBSSVTP-UHFFFAOYSA-N,4,-2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
439540,Z-Gly-Pro,306.31,C15H18N2O5,"InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1",C1C[C@H](N(C1)C(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)O,ZTUKZKYDJMGJDC-LBPRGKRZSA-N,5,0.7,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
439544,"N,N'-Diacetylchitobiose",424.4,C16H28N2O11,"InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O,CDOJPCSDOXYJJF-CBTAGEKQSA-N,9,-4.7,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
439554,alpha-L-Fucose,164.16,C6H12O5,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O,SHZGCJCMOBCMKK-SXUWKVJYSA-N,7,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
439568,"(1R,2S,4R)-Borneol",154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m0/s1",CC1(C2CCC1([C@H](C2)O)C)C,DTGKSKDOIYIVQL-ZCUBBSJVSA-N,12,2.7,2,NA,NA,1,NA,1,NA,NA,151,NA,NA,75,NA,75,NA,NA,3,4
439569,"Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, exo-",154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10?/m1/s1",CC1(C2CCC1([C@@H](C2)O)C)C,DTGKSKDOIYIVQL-CCNFQMFXSA-N,12,2.7,10,1,NA,2,NA,11,NA,NA,626,63,NA,125,NA,688,NA,NA,4,24
439575,D-Norvaline,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1",CCC[C@H](C(=O)O)N,SNDPXSYFESPGGJ-SCSAIBSYSA-N,9,-2.1,2,1,NA,NA,NA,1,NA,NA,147,74,NA,NA,NA,74,NA,NA,3,4
439577,Desmosterol,384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,AVSXSVCZWQODGV-DPAQBDIFSA-N,11,8.3,32,3,5,1,NA,17,NA,NA,2020,189,316,63,NA,1073,NA,NA,5,58
439586,Pullulan,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-DZOUCCHMSA-N,10,-6.9,4,NA,NA,1,NA,3,NA,NA,237,NA,NA,59,NA,178,NA,NA,3,8
439587,Pro-Pro-Pro,309.36,C15H23N3O4,"InChI=1S/C15H23N3O4/c19-13(10-4-1-7-16-10)17-8-2-5-11(17)14(20)18-9-3-6-12(18)15(21)22/h10-12,16H,1-9H2,(H,21,22)/t10-,11-,12-/m0/s1",C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)O,SBVPYBFMIGDIDX-SRVKXCTJSA-N,4,-2.3,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,NA,NA,NA,2,2
439590,Streptamine,178.19,C6H14N2O4,"InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/t1-,2+,3?,4+,5-,6?",[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)O)O)N,ANLMVXSIPASBFL-XGNJAFTASA-N,4,-4.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
439600,D-Asparagine,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1",C([C@H](C(=O)O)N)C(=O)N,DCXYFEDJOCDNAF-UWTATZPHSA-N,9,-3.4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
439610,(2S)-2-[[(2S)-2-[[(2S)-2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid,486.6,C18H38N12O4,"InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28)/t10-,11-,12-/m0/s1",C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N,XPSGESXVBSQZPL-SRVKXCTJSA-N,6,-8.5,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
439616,(S)-Mandelic acid,152.15,C8H8O3,"InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1",C1=CC=C(C=C1)[C@@H](C(=O)O)O,IWYDHOAUDWTVEP-ZETCQYMHSA-N,10,0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
439630,D-Mannuronic Acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6?/m0/s1",[C@@H]1([C@@H]([C@H](OC([C@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-VANFPWTGSA-N,4,-2.3,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,NA,NA,NA,NA,NA,1,2
439647,Tosylphenylalanyl chloromethyl ketone,351.8,C17H18ClNO3S,"InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1",CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl,MQUQNUAYKLCRME-INIZCTEOSA-N,12,3.6,1,NA,NA,NA,NA,2,1,NA,62,NA,NA,NA,NA,125,62,NA,3,4
439653,Reticuline,329.4,C19H23NO4,"InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1",CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC,BHLYRWXGMIUIHG-HNNXBMFYSA-N,10,3,6,4,NA,1,NA,2,3,NA,314,209,NA,52,NA,105,157,NA,5,16
439654,(S)-Scoulerine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1",COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O,KNWVMRVOBAFFMH-HNNXBMFYSA-N,9,2.6,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
439655,d-Tartaric acid,150.09,C4H6O6,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1",[C@H]([C@@H](C(=O)O)O)(C(=O)O)O,FEWJPZIEWOKRBE-LWMBPPNESA-N,12,-1.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
439665,D-Threose,120.1,C4H8O4,"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1",C([C@H]([C@@H](C=O)O)O)O,YTBSYETUWUMLBZ-QWWZWVQMSA-N,6,-2.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
439681,"(2R,3S)-2-Methylcitric acid",206.15,C7H10O7,"InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1",C[C@H](C(=O)O)[C@](CC(=O)O)(C(=O)O)O,YNOXCRMFGMSKIJ-WVBDSBKLSA-N,5,-1.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
439693,Pentostatin,268.27,C11H16N4O4,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NC[C@H]3O)CO)O,FPVKHBSQESCIEP-JQCXWYLXSA-N,15,-2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,111,NA,NA,1,2
439709,beta-D-Fructofuranose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O,RFSUNEUAIZKAJO-ARQDHWQXSA-N,12,-2.3,2,2,NA,NA,NA,1,NA,NA,127,127,NA,NA,NA,64,NA,NA,3,5
439710,alpha-L-Rhamnose,164.16,C6H12O5,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O,SHZGCJCMOBCMKK-HGVZOGFYSA-N,10,-2.1,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
439744,3-Iodo-L-tyrosine,307.08,C9H10INO3,"InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O,UQTZMGFTRHFAAM-ZETCQYMHSA-N,11,-1.1,NA,NA,NA,3,NA,1,3,NA,NA,NA,NA,206,NA,69,206,NA,3,7
439746,D-Quinovose,164.16,C6H12O5,"InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O,SHZGCJCMOBCMKK-GASJEMHNSA-N,4,-2.1,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
439750,N-Formylmethionine,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1",CSCC[C@@H](C(=O)O)NC=O,PYUSHNKNPOHWEZ-YFKPBYRVSA-N,8,0.2,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
439756,O-Acetylcarnitine,204.24,C9H18NO4,"InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1",CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,RDHQFKQIGNGIED-MRVPVSSYSA-O,14,-0.3,114,44,9,26,1,69,3,NA,6180,2385,488,1409,54,3740,163,NA,7,266
439763,Taurolithocholic acid,483.7,C26H45NO5S,"InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,QBYUNVOYXHFVKC-GBURMNQMSA-N,11,4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
439770,Crustecdysone,480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26?,27+/m0/s1",C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-KCJGERRASA-N,6,0.5,2,1,NA,1,NA,4,NA,NA,143,72,NA,72,NA,286,NA,NA,4,8
439788,N'-Formylkynurenine,236.22,C11H12N2O4,"InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1",C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O,BYHJHXPTQMMKCA-QMMMGPOBSA-N,7,-2.3,1,NA,NA,NA,NA,2,NA,NA,80,NA,NA,NA,NA,172,NA,NA,2,3
439810,3-Oxo-5beta-steroid,274.4,C19H30O,"InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1",CC12CCCC1C3CC[C@@H]4CC(=O)CCC4(C3CC2)C,VMNRNUNYBVFVQI-OCUVBNDUSA-N,3,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
439845,(S)-Norlaudanosoline,287.31,C16H17NO4,"InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1",C1CN[C@H](C2=CC(=C(C=C21)O)O)CC3=CC(=C(C=C3)O)O,ABXZOXDTHTTZJW-LBPRGKRZSA-N,9,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
439860,"(3S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",276.5,C19H32O,"InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13?,14-,15?,16?,17?,18?,19?/m0/s1",CC12CCCC1C3CCC4C[C@H](CCC4(C3CC2)C)O,DJTOLSNIKJIDFF-WUPSSNNBSA-N,2,5.9,1,NA,NA,1,NA,6,NA,NA,57,NA,NA,57,NA,342,NA,NA,3,8
439869,3-Methylcrotonyl-CoA,849.6,C26H42N7O17P3S,"InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1",CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C,BXIPALATIYNHJN-TVCSPYKZSA-N,7,-4.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,67,NA,135,NA,NA,2,3
439890,"(17S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17-,18?,19?/m0/s1",CC12CCC3C(C1CC[C@@H]2O)CCC4C3(CCC(C4)O)C,CBMYJHIOYJEBSB-SQTCYDLRSA-N,2,4.2,43,9,NA,6,NA,13,1,NA,2388,500,NA,333,NA,722,56,NA,5,72
439900,"(3R)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",276.5,C19H32O,"InChI=1S/C19H32O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3/t13?,14-,15?,16?,17?,18?,19?/m1/s1",CC12CCCC1C3CCC4C[C@@H](CCC4(C3CC2)C)O,DJTOLSNIKJIDFF-SJURODHESA-N,2,5.9,2,1,NA,3,NA,4,NA,NA,134,67,NA,201,NA,268,NA,NA,4,10
439916,N-Acetyl-D-hexosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5?,6?,7?,8?/m1/s1",CC(=O)NC1C(C([C@H](OC1O)CO)O)O,OVRNDRQMDRJTHS-BKJPEWSUSA-N,4,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
439917,N-Acetyl-D-tryptophan,246.26,C13H14N2O3,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1",CC(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)O,DZTHIGRZJZPRDV-GFCCVEGCSA-N,8,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
439920,N-D-Ribosylpyrimidine,213.21,C9H13N2O4,"InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1",C1=CN=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,UAGYHIZGHDGMCY-FNCVBFRFSA-N,2,-1.3,NA,1,NA,1,NA,3,NA,NA,NA,62,NA,62,NA,185,NA,NA,3,5
439924,Nicotinamide riboside,255.25,C11H15N2O5,"InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/p+1/t7-,8-,9-,11-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,JLEBZPBDRKPWTD-TURQNECASA-O,9,-1.8,15,5,1,5,NA,34,NA,NA,969,323,65,323,NA,2197,NA,NA,5,60
439939,(2S)-2-Hydroxypentanedioic acid,148.11,C5H8O5,"InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1",C(CC(=O)O)[C@@H](C(=O)O)O,HWXBTNAVRSUOJR-VKHMYHEASA-N,9,-1,NA,2,NA,NA,NA,10,NA,NA,NA,148,NA,NA,NA,693,NA,NA,2,12
439958,"(2R,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexyl dihydrogen phosphate",260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)OP(=O)(O)O,VFRROHXSMXFLSN-SLPGGIOYSA-N,6,-4.5,16,3,1,4,NA,10,NA,NA,840,158,53,210,NA,525,NA,NA,5,34
439964,Glycerophosphoglycerol,246.15,C6H15O8P,"InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)",C(C(COP(=O)(O)OCC(CO)O)O)O,LLCSXHMJULHSJN-UHFFFAOYSA-N,4,-3.6,1,NA,1,2,NA,2,NA,NA,91,NA,91,182,NA,182,NA,NA,4,6
439990,Sequoyitol,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7?",COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O,DSCFFEYYQKSRSV-MVWKSXLKSA-N,7,-3.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
439998,(N(omega)-L-Arginino)succinic acid,290.27,C10H18N4O6,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O,KDZOASGQNOPSCU-ZBHICJROSA-N,6,-4.7,9,1,NA,NA,NA,8,1,NA,528,59,NA,NA,NA,469,88,NA,4,19
440001,N-Glycolyl-Neuraminic acid,325.27,C11H19NO10,"InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11?/m0/s1",C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O,FDJKUWYYUZCUJX-PGIATKPXSA-N,6,-4.1,NA,1,1,NA,NA,2,NA,NA,NA,61,61,NA,NA,123,NA,NA,3,4
440005,Nitroarginine,219.2,C6H13N5O4,"InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)N[N+](=O)[O-],MRAUNPAHJZDYCK-BYPYZUCNSA-N,12,-3.6,13,NA,5,13,NA,41,3,NA,587,NA,226,587,NA,1852,136,NA,5,75
440015,cis-4-Hydroxy-L-proline,131.13,C5H9NO3,"InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1",C1[C@@H](CN[C@@H]1C(=O)O)O,PMMYEEVYMWASQN-IMJSIDKUSA-N,9,-3.3,2,1,NA,1,NA,1,NA,NA,117,58,NA,58,NA,58,NA,NA,4,5
440018,(R)-S-Lactoylglutathione,379.39,C13H21N3O8S,"InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1",C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O,VDYDCVUWILIYQF-CSMHCCOUSA-N,7,-4.6,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,153,NA,NA,2,3
440049,D-Mannosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)N)O)O)O,MSWZFWKMSRAUBD-CBPJZXOFSA-N,5,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
440053,Willardiine,199.16,C7H9N3O4,"InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1",C1=CN(C(=O)NC1=O)C[C@@H](C(=O)O)N,FACUYWPMDKTVFU-BYPYZUCNSA-N,8,-4.4,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,166,NA,NA,2,3
440055,5-Methyl-2'-deoxycytidine,241.24,C10H15N3O4,"InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O,LUCHPKXVUGJYGU-XLPZGREQSA-N,7,-1.4,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,NA,1,2
440096,S-Acetylphosphopantetheine,400.39,C13H25N2O8PS,"InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/t11-/m0/s1",CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O,AJFWMDFTVVFMHY-NSHDSACASA-N,2,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
440103,gamma-Glutamylalanine,218.21,C8H14N2O5,"InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1",C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N,WQXXXVRAFAKQJM-WHFBIAKZSA-N,7,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
440121,N-Trimethyllysine,189.28,C9H21N2O2,"InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)CCCC[C@@H](C(=O)O)N,MXNRLFUSFKVQSK-QMMMGPOBSA-O,8,-2.1,NA,1,NA,NA,NA,2,NA,NA,NA,71,NA,NA,NA,139,NA,NA,2,3
440122,Adenylosuccinic acid,463.29,C14H18N5O11P,"InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5?,6-,9-,10-,13-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O,OFBHPPMPBOJXRT-DPXQIYNJSA-N,8,-3.2,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,138,NA,NA,2,3
440137,"[(2R,5R)-5-[(2-Aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",286.18,C7H15N2O8P,"InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5?,6?,7-/m1/s1",C([C@@H]1C(C([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O,OBQMLSFOUZUIOB-QNKHKLGJSA-N,3,-6.8,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
440145,Cholesteryl glucoside,548.8,C33H56O6,"InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C,FSMCJUNYLQOAIM-UQBZCTSOSA-N,6,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
440194,1D-Myo-inositol 3-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3+,4-,5-,6?/m0/s1",[C@H]1([C@@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O,INAPMGSXUVUWAF-LXOASSSBSA-N,6,-4.8,4,1,NA,NA,NA,NA,NA,NA,274,69,NA,NA,NA,NA,NA,NA,2,5
440205,"S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2-methylpropanethioate",853.6,C25H42N7O18P3S,"InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19?,23-/m1/s1",CC(CO)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,WWEOGFZEFHPUAM-VRQRJWBYSA-N,3,-5.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
440210,Bis(adenosine)-5'-pentaphosphate,916.4,C20H29N10O22P5,"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N,OIMACDRJUANHTJ-XPWFQUROSA-N,9,-9.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
440235,2-(Acetylamino)-2-Deoxy-6-O-Sulfo-beta-D-Glucopyranose,301.27,C8H15NO9S,"InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O,WJFVEEAIYIOATH-FMDGEEDCSA-N,7,-3.5,NA,1,NA,NA,NA,2,NA,NA,NA,77,NA,NA,NA,154,NA,NA,2,3
440259,Dencichin,176.13,C5H8N2O5,"InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1",C([C@@H](C(=O)O)N)NC(=O)C(=O)O,NEEQFPMRODQIKX-REOHCLBHSA-N,5,-4.1,2,6,NA,3,NA,19,4,NA,138,415,NA,207,NA,1313,276,NA,5,34
440312,3-Sulfanyl-2-(sulfanylmethyl)propanoic acid,152.2,C4H8O2S2,"InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)",C(C(CS)C(=O)O)S,KRHAHEQEKNJCSD-UHFFFAOYSA-N,6,0.3,2,1,NA,NA,NA,2,NA,NA,186,93,NA,NA,NA,186,NA,NA,3,5
440317,Phosphothiophosphoric acid-adenylate ester,523.25,C10H16N5O12P3S,"InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N,NLTUCYMLOPLUHL-KQYNXXCUSA-N,9,-4,3,NA,NA,1,NA,7,NA,NA,185,NA,NA,62,NA,432,NA,NA,3,11
440326,2-Methyl-3-hydroxybutyryl-CoA,867.7,C26H44N7O18P3S,"InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20?,24+/m0/s1",C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,PEKYNTFSOBAABV-SYASONGASA-N,6,-5.4,1,1,NA,NA,NA,11,NA,NA,79,79,NA,NA,NA,868,NA,NA,3,13
440390,"2,3-Diketogulonic acid",192.12,C6H8O7,"InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/t2-,3+/m0/s1",C([C@@H]([C@H](C(=O)C(=O)C(=O)O)O)O)O,GJQWCDSAOUMKSE-STHAYSLISA-N,6,-1.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
440405,beta-D-Galp-(1->3)-beta-D-GalpNAc,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,HMQPEDMEOBLSQB-UFLFEMAHSA-N,5,-4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
440473,L-Mimosine,198.18,C8H10N2O4,"InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1",C1=CN(C=C(C1=O)O)C[C@@H](C(=O)O)N,WZNJWVWKTVETCG-YFKPBYRVSA-N,14,-3.5,2,NA,1,NA,NA,4,NA,NA,129,NA,65,NA,NA,258,NA,NA,3,7
440511,Galalpha1-3Galbeta1-4GlcNAcbeta,545.5,C20H35NO16,"InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O,NNISLDGFPWIBDF-LQHNAXJESA-N,7,-6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
440552,N-Acetyl-beta-D-galactosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O,OVRNDRQMDRJTHS-JAJWTYFOSA-N,11,-1.7,4,2,NA,1,NA,4,NA,NA,218,109,NA,55,NA,218,NA,NA,4,11
440584,(S)-N-Methylcoclaurine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1",CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC,BOKVLBSSPUTWLV-INIZCTEOSA-N,6,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
440595,(R)-N-Methylcoclaurine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC,BOKVLBSSPUTWLV-MRXNPFEDSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
440646,Tautomycin,767,C41H66O13,"InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1",C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C,RFCWHQNNCOJYTR-IRCAEPKSSA-N,11,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
440656,Epimelibiose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-OVEBFGLASA-N,7,-4.7,2,NA,2,6,NA,6,NA,NA,128,NA,128,383,NA,383,NA,NA,4,16
440658,6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-ABXHMFFYSA-N,7,-4.7,2,NA,2,6,NA,6,NA,NA,131,NA,131,393,NA,393,NA,NA,4,16
440667,Dehydroascorbic acid,174.11,C6H6O6,"InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1",C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O,SBJKKFFYIZUCET-JLAZNSOCSA-N,9,-1,13,NA,1,7,NA,14,NA,NA,748,NA,58,403,NA,806,NA,NA,4,35
440707,Cortodoxone,346.5,C21H30O4,"InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,WHBHBVVOGNECLV-OBQKJFGGSA-N,13,2.5,1,NA,NA,NA,NA,2,NA,NA,58,NA,NA,NA,NA,116,NA,NA,2,3
440728,"Indole-5,6-quinone",147.13,C8H5NO2,"InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H",C1=CNC2=CC(=O)C(=O)C=C21,IGGVVGHJSQSLFO-UHFFFAOYSA-N,7,-0.3,1,NA,NA,1,NA,2,NA,NA,75,NA,NA,75,NA,151,NA,NA,3,4
440735,Eriodictyol,288.25,C15H12O6,"InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1",C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,SBHXYTNGIZCORC-ZDUSSCGKSA-N,12,2,9,1,NA,1,NA,5,NA,NA,594,66,NA,66,NA,330,NA,NA,4,16
440770,2-Amino-4-cyanobutanoic acid,128.13,C5H8N2O2,"InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)",C(CC(C(=O)O)N)C#N,VZSTVUJXUYNIOQ-UHFFFAOYSA-N,5,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
440832,Pelargonidin,271.24,C15H11O5,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1",C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O,XVFMGWDSJLBXDZ-UHFFFAOYSA-O,10,NULL,8,2,NA,3,NA,9,2,NA,550,138,NA,206,NA,619,138,NA,5,24
440883,"(2R,3R,4R,5S,6R)-3-Amino-5-{[(3R,4R,6R)-3-amino-5-{[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,4-diol",501.5,C18H35N3O13,"InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15?,16-,17+,18?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](OC([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)N)O)O)O,RQFQJYYMBWVMQG-KAPKVSAKSA-N,4,-7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
440904,Elymoclavine,254.33,C16H18N2O,"InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/t13-,15-/m1/s1",CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO,DAVNRFCJMIONPO-UKRRQHHQSA-N,6,1.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,1,1
440908,CID 440908,312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-YQPARWETSA-N,10,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
440917,D-Limonene,136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1",CC1=CC[C@@H](CC1)C(=C)C,XMGQYMWWDOXHJM-JTQLQIEISA-N,15,3.4,3,NA,NA,NA,NA,2,NA,NA,184,NA,NA,NA,NA,122,NA,NA,2,5
440936,Arbutin,272.25,C12H16O7,"InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1",C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,BJRNKVDFDLYUGJ-RMPHRYRLSA-N,14,-0.7,2,NA,NA,2,NA,3,NA,NA,125,NA,NA,125,NA,187,NA,NA,3,7
440946,Levan n,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-7-10(23)14(27)17(5-21,33-7)31-3-9-12(25)15(28)18(6-22,34-9)30-2-8-11(24)13(26)16(29,4-20)32-8/h7-15,19-29H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)OC[C@@H]3[C@H]([C@@H]([C@](O3)(CO)O)O)O)O)O)O)O)O,ZFTFOHBYVDOAMH-XNOIKFDKSA-N,7,-6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
440950,Cellulase,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-CSHPIKHBSA-N,8,-6.9,NA,1,NA,NA,NA,1,1,NA,NA,66,NA,NA,NA,66,66,NA,3,3
440959,4-Methyl-L-glutamate,161.16,C6H11NO4,"InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3?,4-/m0/s1",CC(C[C@@H](C(=O)O)N)C(=O)O,KRKRAOXTGDJWNI-BKLSDQPFSA-N,4,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
440967,(-)-beta-Pinene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1",CC1([C@H]2CCC(=C)[C@@H]1C2)C,WTARULDDTDQWMU-IUCAKERBSA-N,12,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
440985,"7alpha,27-Dihydroxycholesterol",418.7,C27H46O3,"InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C,RXMHNAKZMGJANZ-DTTSCKGMSA-N,8,6,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
440997,D-Glucosamine 6-phosphate,259.149,C6H14NO8P,"InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)OP(=O)(O)O,XHMJOUIAFHJHBW-IVMDWMLBSA-N,8,-6.8,1,NA,NA,1,NA,1,1,NA,71,NA,NA,71,NA,71,71,NA,4,4
441014,4-O-beta-D-Glucopyranosyl-alpha-D-glucopyranose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-MFRLZQSSSA-N,7,-4.7,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
441036,D-Psicose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1",C1[C@H]([C@H]([C@H](C(O1)(CO)O)O)O)O,LKDRXBCSQODPBY-JDJSBBGDSA-N,8,-2.8,5,NA,1,4,NA,11,NA,NA,302,NA,60,242,NA,665,NA,NA,4,21
441037,Neuraminic acid,267.23,C9H17NO8,"InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1",C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)N)O,CERZMXAJYMMUDR-QBTAGHCHSA-N,4,-6,4,1,NA,4,NA,13,1,NA,214,54,NA,214,NA,696,54,NA,5,23
441039,L-Iduronic Acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4+,6?/m0/s1",[C@@H]1([C@@H]([C@@H](OC([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-HNFCZKTMSA-N,4,-2.3,3,NA,NA,NA,NA,14,NA,NA,177,NA,NA,NA,NA,828,NA,NA,2,17
441064,Obamegine,594.7,C36H38N2O6,"InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1",CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC,XGEAUXVPBXUBKN-WUFINQPMSA-N,7,5.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
441071,Strychnine,334.4,C21H22N2O2,"InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1",C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75,QMGVPVSNSZLJIA-FVWCLLPLSA-N,16,1.9,18,6,6,17,1,19,NA,NA,921,307,307,870,51,972,NA,NA,6,67
441074,Quinidine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-LHHVKLHASA-N,16,2.9,38,35,NA,19,NA,13,4,NA,1803,1660,NA,901,NA,617,190,NA,5,109
441081,"[(1R,10R,11S,12S,14R,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19?,23?,24?,25?,26?,27-,28?,30?,31+,32+,33+,34+,35-,36-/m0/s1",CC1CCC2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7(C(CCC6([C@@]5(O7)C[C@]4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O,FVECELJHCSPHKY-UIHGVQCZSA-N,10,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
441082,Conessine,356.6,C24H40N2,"InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1",C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C,GPLGAQQQNWMVMM-MYAJQUOBSA-N,12,4.9,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,NA,NA,NA,NA,NA,1,2
441130,Meropenem,383.5,C17H25N3O5S,"InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1",C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O,DMJNNHOOLUXYBV-PQTSNVLCSA-N,16,-2.4,1,1,NA,NA,NA,2,NA,NA,85,45,NA,NA,NA,90,NA,NA,3,4
441139,Cyclo[OAla-Val-D-OVal-D-Val-OAla-Val-D-OVal-D-Val-OAla-Val-D-OVal-DL-Val],1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42+/m0/s1",C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)NC(C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-UYBNATROSA-N,8,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
441140,Griseofulvin,352.8,C17H17ClO6,"InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1",C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC,DDUHZTYCFQRHIY-RBHXEPJQSA-N,16,2.2,2,NA,NA,1,NA,2,NA,NA,104,NA,NA,52,NA,104,NA,NA,3,5
441145,Monensin,670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1",CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-KEOBGNEYSA-N,17,4.2,19,NA,1,2,NA,9,1,NA,984,NA,52,104,NA,466,52,NA,5,32
441184,Acarbosum,645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@@H]([C@@H]([C@H]4O)O)O)CO,XUFXOAAUWZOOIT-JMPDRRIHSA-N,10,-8.5,23,8,NA,NA,NA,13,NA,1,1174,408,NA,NA,NA,664,NA,51,4,45
441199,Cefoxitin,427.5,C16H17N3O7S2,"InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1",CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3,WZOZEZRFJCJXNZ-ZBFHGGJFSA-N,14,0,1,1,NA,NA,NA,NA,NA,NA,74,50,NA,NA,NA,NA,NA,NA,2,2
441207,Digitoxin,764.9,C41H64O13,"InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1",C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O,WDJUZGPOPHTGOT-XUDUSOBPSA-N,16,2.3,1,NA,NA,NA,NA,1,NA,NA,58,NA,NA,NA,NA,58,NA,NA,2,2
441233,(1R)-2-Phenylcyclopropan-1-amine,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1",C1[C@H](C1C2=CC=CC=C2)N,AELCINSCMGFISI-YGPZHTELSA-N,13,1.5,10,4,NA,20,1,13,10,1,575,230,NA,1149,57,747,575,57,7,59
441243,Saquinavir,670.8,C38H50N6O5,"InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1",CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O,QWAXKHKRTORLEM-UGJKXSETSA-N,16,4.2,2,4,NA,NA,NA,2,1,NA,110,220,NA,NA,NA,110,55,NA,4,9
441248,beta-D-Galp-(1->3)-D-GalpNAc,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,HMQPEDMEOBLSQB-UITYFYQISA-N,6,-4.2,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
441269,"3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one",210.23,C11H14O4,"InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3",CC(C)CC(=O)C1=C(C=C(C=C1O)O)O,VSDWHZGJGWMIRN-UHFFFAOYSA-N,9,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
441278,Pentazocine,285.4,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1",C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O,VOKSWYLNZZRQPF-GDIGMMSISA-N,15,3.3,7,3,NA,2,NA,18,NA,NA,382,164,NA,109,NA,982,NA,NA,4,30
441285,"6-Methyl-9,10-didehydroergoline-8-carboxylic acid",268.31,C16H16N2O2,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1",CN1CC(C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O,ZAGRKAFMISFKIO-LNUXAPHWSA-N,3,0,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
441289,Pancuronium,572.9,C35H60N2O4,"InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1",CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C,GVEAYVLWDAFXET-XGHATYIMSA-N,15,6.6,2,NA,1,1,NA,1,NA,NA,106,NA,53,53,NA,53,NA,NA,4,5
441290,Rocuronium,529.8,C32H53N2O4,"InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1",CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C,YXRDKMPIGHSVRX-OOJCLDBCSA-N,14,5,2,4,1,1,NA,6,1,NA,102,205,51,51,NA,307,66,NA,6,15
441293,"(1R,3R,8S,10R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O,FPUXKXIZEIDQKW-MSAFPSTDSA-N,8,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
441294,"(1R,3R,8S,10R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9?,10?,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H](C5)C(C)(C)C)[C@H](O4)OC(=O)C6O)O,SQOJOAFXDQDRGF-OOHPMXMZSA-N,9,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
441295,"(1R,3R,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8?,9?,10-,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O,AMOGMTLMADGEOQ-WXQWCWKOSA-N,8,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
441296,"(1R,3R,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10?,11-,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](O4)OC(=O)C6O)O,LMEHVEUFNRJAAV-MHIVRBJNSA-N,7,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
441298,Hyperforin,536.8,C35H52O4,"InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1",CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C,KGSZHKRKHXOAMG-HQKKAZOISA-N,15,9.6,25,3,1,2,NA,11,NA,NA,1561,187,62,125,NA,687,NA,NA,5,42
441300,Abacavir,286.33,C14H18N6O,"InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1",C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO,MCGSCOLBFJQGHM-SCZZXKLOSA-N,14,0.9,2,6,1,NA,NA,1,NA,NA,105,315,53,NA,NA,53,NA,NA,4,10
441301,Androstanediol,292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17?,18-,19-/m0/s1",C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4O)C)O,CBMYJHIOYJEBSB-UNPXRYTGSA-N,8,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
441302,Epiandrosterone,290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1",C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O,QGXBDMJGAMFCBF-LUJOEAJASA-N,12,3.7,1,1,NA,NA,NA,2,NA,NA,70,70,NA,NA,NA,140,NA,NA,3,4
441305,Gentamycin C1,477.6,C21H43N5O7,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC,CEAZRRDELHUEMR-URQXQFDESA-N,14,-4.1,5,3,NA,2,NA,13,1,NA,188,113,NA,75,NA,490,38,NA,5,24
441306,Netilmicin,475.6,C21H41N5O7,"InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1",CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N,CIDUJQMULVCIBT-MQDUPKMGSA-N,14,-4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,1,1
441314,Miglitol,207.22,C8H17NO5,"InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1",C1[C@@H]([C@H]([C@@H]([C@H](N1CCO)CO)O)O)O,IBAQFPQHRJAVAV-ULAWRXDQSA-N,16,-2.6,2,NA,NA,NA,NA,NA,NA,NA,128,NA,NA,NA,NA,NA,NA,NA,1,2
441335,Mometasone,427.4,C22H28Cl2O4,"InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C,QLIIKPVHVRXHRI-CXSFZGCWSA-N,15,2.7,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
441336,Mometasone furoate,521.4,C27H30Cl2O6,"InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C,WOFMFGQZHJDGCX-ZULDAHANSA-N,15,3.9,1,NA,NA,NA,NA,1,NA,NA,58,NA,NA,NA,NA,58,NA,NA,2,2
441350,Metyrosine,195.21,C10H13NO3,"InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1",C[C@](CC1=CC=C(C=C1)O)(C(=O)O)N,NHTGHBARYWONDQ-JTQLQIEISA-N,14,-1.6,NA,NA,NA,19,1,4,9,NA,NA,NA,NA,1161,61,244,550,NA,4,33
441381,Saponarin,594.5,C27H30O15,"InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,HGUVPEBGCAVWID-KETMJRJWSA-N,7,-1.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
441401,Linezolid,337.35,C16H20FN3O4,"InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1",CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F,TYZROVQLWOKYKF-ZDUSSCGKSA-N,16,0.7,NA,3,NA,NA,NA,2,1,NA,NA,137,NA,NA,NA,91,46,NA,3,6
441404,Testosterone cypionate,412.6,C27H40O3,"InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4CCCC4)CCC5=CC(=O)CC[C@]35C,HPFVBGJFAYZEBE-ZLQWOROUSA-N,13,6.4,2,NA,NA,NA,NA,1,NA,NA,130,NA,NA,NA,NA,65,NA,NA,2,3
441426,2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose,326.3,C12H22O10,"InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O,VSRVRBXGIRFARR-OUEGHFHCSA-N,5,-3.7,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
441434,Verbascose,828.7,C30H52O26,"InChI=1S/C30H52O26/c31-1-7-12(34)17(39)21(43)26(51-7)48-3-9-13(35)18(40)22(44)27(52-9)49-4-10-14(36)19(41)23(45)28(53-10)50-5-11-15(37)20(42)24(46)29(54-11)56-30(6-33)25(47)16(38)8(2-32)55-30/h7-29,31-47H,1-6H2/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29-,30+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O,FLUADVWHMHPUCG-SWPIJASHSA-N,6,-10.1,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,NA,NA,2,2
441446,Chaulmoogric acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m1/s1",C1C[C@@H](C=C1)CCCCCCCCCCCCC(=O)O,XMVQWNRDPAAMJB-QGZVFWFLSA-N,9,7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
441457,Cathine,151.21,C9H13NO,"InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1",C[C@@H]([C@H](C1=CC=CC=C1)O)N,DLNKOYKMWOXYQA-IONNQARKSA-N,12,0.8,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
441462,Neoamygdalin,457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1",C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-UUGBRMIUSA-N,11,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
441467,Lotaustralin,261.269,C11H19NO6,"InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1",CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,WEWBWVMTOYUPHH-QHAQEBJBSA-N,6,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
441476,Pectin,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1",[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-DTEWXJGMSA-N,9,-2.3,10,2,NA,2,NA,6,2,NA,500,100,NA,100,NA,300,100,NA,5,22
441477,beta-D-Glucosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O,MSWZFWKMSRAUBD-QZABAPFNSA-N,11,-2.8,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
441541,alpha-Amanitin,919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1",CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-JAXJKTSHSA-N,14,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,118,NA,NA,2,3
441542,Phalloidin,788.9,C35H48N8O11S,"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1",C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@H](C)O,KPKZJLCSROULON-QKGLWVMZSA-N,11,-1.7,12,NA,1,4,NA,15,NA,NA,632,NA,53,211,NA,790,NA,NA,4,32
441555,Asimicin,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1",CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-WGCJABNLSA-N,6,9.7,NA,1,NA,NA,NA,1,2,NA,NA,76,NA,NA,NA,76,152,NA,3,4
441564,Uroxanthin,295.29,C14H17NO6,"InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1",C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,XVARCVCWNFACQC-RKQHYHRCSA-N,7,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
441586,Belladine,315.4,C19H25NO3,"InChI=1S/C19H25NO3/c1-20(12-11-15-5-8-17(21-2)9-6-15)14-16-7-10-18(22-3)19(13-16)23-4/h5-10,13H,11-12,14H2,1-4H3",CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC,LTXRLUQBZWBCGH-UHFFFAOYSA-N,5,3.6,2,1,NA,NA,NA,1,NA,NA,182,91,NA,NA,NA,91,NA,NA,3,4
441587,Brunsvigine,287.31,C16H17NO4,"InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14+/m0/s1",C1[C@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O,JKZMYBLUKAMPKM-XDQVBPFNSA-N,4,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
441589,Caranine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-12-2-1-9-3-4-17-7-10-5-13-14(20-8-19-13)6-11(10)15(12)16(9)17/h1,5-6,12,15-16,18H,2-4,7-8H2/t12-,15-,16-/m1/s1",C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=CC[C@H]5O)OCO4,XKYSLILSDJBMCU-DAXOMENPSA-N,7,1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
441593,Haemanthamine,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16+,17+/m1/s1",CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-HSHDSVGOSA-N,7,1.3,8,1,NA,1,NA,1,NA,NA,624,78,NA,78,NA,78,NA,NA,4,11
441594,Hippeastrine,315.32,C17H17NO5,"InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1",CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5)O,DGQPIOQRPAGNGB-DANNLKNASA-N,6,0.7,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
441597,Pancratistatin,325.27,C14H15NO8,"InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1",C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O,VREZDOWOLGNDPW-ALTGWBOUSA-N,8,-1.6,7,NA,NA,NA,NA,1,NA,NA,520,NA,NA,NA,NA,74,NA,NA,2,8
441612,Squamocin,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1",CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O)O,DAEFUOXKPZLQMM-AUDZWCKFSA-N,8,9.5,NA,2,NA,NA,NA,2,2,NA,NA,154,NA,NA,NA,154,154,NA,3,6
441658,Capensinidin,345.3,C18H17O7,"InChI=1S/C18H16O7/c1-22-13-6-10(19)7-14-11(13)8-12(20)18(25-14)9-4-15(23-2)17(21)16(5-9)24-3/h4-8H,1-3H3,(H2-,19,20,21)/p+1",COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O,GYLVPQXQQPMCKK-UHFFFAOYSA-O,4,NULL,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
441667,Kuromanin,449.4,C21H21O11,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,RKWHWFONKJEUEF-GQUPQBGVSA-O,9,NULL,15,3,NA,3,NA,18,NA,NA,928,188,NA,188,NA,1113,NA,NA,4,39
441674,Cyanidin 3-O-rutinoside,595.5,C27H31O15,"InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O,USNPULRDBDVJAO-FXCAAIILSA-O,7,NULL,3,1,NA,NA,NA,2,NA,NA,238,79,NA,NA,NA,146,NA,NA,3,6
441686,Taraxasterol,426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1",C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-CWFQSGEHSA-N,6,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
441688,Cyanin,611.5,C27H31O16,"InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1",C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,RDFLLVCQYHQOBU-ZOTFFYTFSA-O,6,NULL,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
441699,Cyanidin 3-O-galactoside,449.4,C21H21O11,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O,RKWHWFONKJEUEF-WVXKDWSHSA-O,5,NULL,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,81,NA,NA,2,3
441720,Condelphine,449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-WZSMAATHSA-N,5,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
441737,Hypaconitine,615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-VHQVDBNASA-N,7,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
441747,Mesaconitine,631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-TUWOXVOMSA-N,8,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
441748,"[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-ACDIZPBGSA-N,5,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
441749,Napelline,359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-BOPAMEKVSA-N,5,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
441753,Ryania,493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1",C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-YSOSZROBSA-N,8,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
441761,Talatizamine,421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-FLDLCTCNSA-N,5,0.9,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
441764,Silicristin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1",COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O,BMLIIPOXVWESJG-LMBCONBSSA-N,9,2.1,3,NA,NA,2,NA,NA,NA,NA,217,NA,NA,144,NA,NA,NA,NA,2,5
441773,Peonidin,301.27,C16H13O6,"InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1",COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O,XFDQJKDGGOEYPI-UHFFFAOYSA-O,9,NULL,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,355,NA,NA,1,5
441774,Petunidin,317.27,C16H13O7,"InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1",COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O,AFOLOMGWVXKIQL-UHFFFAOYSA-O,10,NULL,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,222,NA,NA,1,3
441777,Rosinidin,315.3,C17H15O6,"InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1",COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O,GNONHFYAESLOCB-UHFFFAOYSA-O,5,NULL,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
441788,Brucein D,410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1",CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-KQSRGDCESA-N,4,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
441837,Schottenol,414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,YSKVBPGQYRAUQO-UZSYLJJSSA-N,5,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
441842,alpha-Antiarin,566.6,C29H42O11,"InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)19-10-20(31)26(2)17(15-9-21(32)38-12-15)5-8-29(26,37)18(19)4-7-28(27,36)11-16/h9,13-14,16-20,22-25,31,33-37H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22+,23-,24-,25+,26+,27+,28+,29+/m1/s1",C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C=O)O)O)O,MFIXZHBJWSBQJA-OZQKXHGLSA-N,5,-1.8,1,1,NA,1,NA,NA,NA,NA,81,81,NA,81,NA,NA,NA,NA,3,3
441867,Neriifolin,534.7,C30H46O8,"InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O,VPUNMTHWNSJUOG-BAOINKAISA-N,10,2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
441891,Protodioscin,1049.2,C51H84O22,"InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O,LVTJOONKWUXEFR-UEZXSUPNSA-N,6,-1.3,1,NA,NA,1,NA,NA,NA,NA,74,NA,NA,74,NA,NA,NA,NA,2,2
441896,Asparanin B,887.1,C45H74O17,"InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1,BCUDKRWNGQAFLF-PJFZGHSASA-N,3,1.7,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,90,NA,90,90,NA,3,3
441903,"(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid",1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1",CC=C(C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-FDGZCRRKSA-N,7,0.7,1,NA,NA,2,NA,2,NA,NA,69,NA,NA,138,NA,138,NA,NA,3,5
441921,Ginsenoside Re,947.2,C48H82O18,"InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O,PWAOOJDMFUQOKB-WCZZMFLVSA-N,10,1.6,10,1,1,6,NA,6,NA,NA,684,68,68,410,NA,410,NA,NA,5,24
441922,Ginsenoside Rf,801,C42H72O14,"InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,52)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-37-34(32(50)30(48)25(19-44)55-37)56-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O)C,UZIOUZHBUYLDHW-XUBRWZAZSA-N,8,2.7,2,1,NA,NA,NA,2,NA,NA,159,79,NA,NA,NA,159,NA,NA,3,5
441923,Ginsenoside RG1,801,C42H72O14,"InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C,YURJSTAIMNSZAE-HHNZYBFYSA-N,9,2.7,58,13,1,25,1,29,1,NA,3447,773,59,1486,59,1723,59,NA,7,128
441928,Cauloside A,604.8,C35H56O8,"InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O,QUBNLZCADIYAFW-RITZIESXSA-N,7,4.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
441934,Notoginsenoside R1,933.1,C47H80O18,"InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C,LLPWNQMSUYAGQI-OOSPGMBYSA-N,12,1.1,5,NA,NA,1,NA,5,NA,NA,336,NA,NA,67,NA,336,NA,NA,3,11
441960,Cimifugin,306.31,C16H18O6,"InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1",CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO)O,ATDBDSBKYKMRGZ-ZDUSSCGKSA-N,4,0.6,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
441964,2-(2-Phenylethyl)chromone,250.29,C17H14O2,"InChI=1S/C17H14O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,12H,10-11H2",C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2,VNZNWFQJBFLELF-UHFFFAOYSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
441975,Ajmalicine,352.4,C21H24N2O3,"InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1",C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45,GRTOGORTSDXSFK-XJTZBENFSA-N,14,2.7,6,1,NA,1,NA,1,NA,NA,419,70,NA,70,NA,70,NA,NA,4,9
441979,Alstonine,348.4,C21H20N2O3,"InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1",C[C@H]1[C@@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC,WYTGDNHDOZPMIW-RCBQFDQVSA-N,4,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
441980,Ptaerochromenol,274.27,C15H14O5,"InChI=1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3",CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)CO)O)C,QLDUXSCWWAQMTC-UHFFFAOYSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
441983,Angustine,313.4,C20H15N3O,"InChI=1S/C20H15N3O/c1-2-12-10-21-11-16-15(12)9-18-19-14(7-8-23(18)20(16)24)13-5-3-4-6-17(13)22-19/h2-6,9-11,22H,1,7-8H2",C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4,FACXQEOSOVJIPD-UHFFFAOYSA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
442005,"19-Norkaur-16-en-18-oic acid, 15-hydroxy-2-((2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl)oxy)-, (2beta,4alpha,15alpha)-",726.8,C30H46O16S2,"InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28-,29-,30-/m1/s1",CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O,FYQXODZRNSCOTR-QLKRWLHJSA-N,5,1.2,1,1,NA,2,NA,2,1,NA,64,64,NA,127,NA,127,64,NA,5,7
442009,Carnosol,330.4,C20H26O4,"InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1",CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O,XUSYGBPHQBWGAD-PJSUUKDQSA-N,13,4.4,2,1,NA,1,NA,9,NA,NA,132,66,NA,66,NA,596,NA,NA,4,13
442021,Brucine,394.5,C23H26N2O4,"InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1",COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC,RRKTZKIUPZVBMF-IBTVXLQLSA-N,16,1,3,NA,NA,NA,NA,NA,NA,NA,207,NA,NA,NA,NA,NA,NA,NA,1,3
442027,Ferruginol,286.5,C20H30O,"InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1",CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O,QXNWVJOHUAQHLM-AZUAARDMSA-N,10,6.7,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
442042,Ingenol,348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1",C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO,VEBVPUXQAPLADL-POYOOMFHSA-N,7,0.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
442048,Isopimaric acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1",C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C,MXYATHGRPJZBNA-KRFUXDQASA-N,13,5.3,3,NA,NA,NA,NA,1,NA,NA,242,NA,NA,NA,NA,81,NA,NA,2,4
442070,Phorbol,364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1",C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)O)O,QGVLYPPODPLXMB-UBTYZVCOSA-N,11,-0.8,18,3,1,4,NA,11,NA,NA,919,153,51,204,NA,562,NA,NA,5,37
442088,Evodiamine,303.4,C19H17N3O,"InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1",CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3,TXDUTHBFYKGSAH-SFHVURJKSA-N,8,3.1,12,3,NA,NA,NA,7,NA,NA,761,190,NA,NA,NA,444,NA,NA,3,22
442095,Geissoschizoline,298.4,C19H26N2O,"InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/t12-,13+,14+,17+,18+,19-/m1/s1",CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)CO,FAQGZHFLASTWAV-RWANUPMISA-N,5,2.9,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
442107,[(1S)-1-Carboxy-2-(1H-indol-3-yl)ethyl]-trimethylazanium,247.31,C14H19N2O2,"InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/p+1/t13-/m0/s1",C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O,AOHCBEAZXHZMOR-ZDUSSCGKSA-O,2,2.2,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
442108,10-Methoxyibogamine,310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1",CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC,HSIBGVUMFOSJPD-NXWOVTFFSA-N,14,3.9,2,NA,1,1,NA,8,2,NA,130,NA,65,65,NA,520,130,NA,5,14
442109,Ibogamine,280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19-/m0/s1",CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-DYIBVVGTSA-N,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
442113,Physovenine,262.3,C14H18N2O3,"InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1",C[C@@]12CCO[C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C,LXTKNVLLWOLCOV-JSGCOSHPSA-N,7,0.6,3,NA,NA,NA,NA,NA,NA,NA,269,NA,NA,NA,NA,NA,NA,NA,1,3
442114,"(E)-Methyl 2-((1'R,6'R,7'S,8a'S)-6'-ethyl-2-oxo-3',5',6',7',8',8a'-hexahydro-2'H-spiro[indoline-3,1'-indolizine]-7'-yl)-3-methoxyacrylate",384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/t14-,15-,19-,22+/m0/s1",CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-OFFWNCNGSA-N,5,2.3,14,3,NA,6,NA,8,NA,NA,997,214,NA,427,NA,569,NA,NA,4,31
442118,"(1R)-7-Methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole",216.28,C13H16N2O,"InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1",C[C@@H]1C2=C(CCN1)C3=C(N2)C=C(C=C3)OC,ZXLDQJLIBNPEFJ-MRVPVSSYSA-N,4,1.9,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,247,NA,165,82,NA,3,6
442126,Decursin,328.4,C19H20O5,"InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1",CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C,CUKSFECWKQBVED-INIZCTEOSA-N,7,3.9,3,NA,NA,1,NA,2,NA,NA,208,NA,NA,69,NA,139,NA,NA,3,6
442127,Decursinol,246.26,C14H14O4,"InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1",CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C,BGXFQDFSVDZUIW-LBPRGKRZSA-N,7,1.9,2,NA,NA,NA,NA,2,NA,NA,150,NA,NA,NA,NA,150,NA,NA,2,4
442130,"(3'R,4'R)-3'-Epoxyangeloyloxy-4'-acetoxy-3',4'-dihydroseselin",402.4,C21H22O8,"InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1",CC1C(O1)(C)C(=O)O[C@@H]2[C@@H](C3=C(C=CC4=C3OC(=O)C=C4)OC2(C)C)OC(=O)C,JATBXVRRSYYPIL-SKGLXBPESA-N,5,2.3,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
442154,Afzelechin,274.27,C15H14O5,"InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15+/m0/s1",C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O,RSYUFYQTACJFML-DZGCQCFKSA-N,8,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
442168,(-)-Argemonine,355.4,C21H25NO4,"InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/t16-,17-/m0/s1",CN1[C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C24)OC)OC)OC)OC,QEOWCPFWLCIQSL-IRXDYDNUSA-N,4,3.3,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
442169,(-)-Armepavine,313.4,C19H23NO3,"InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3/t17-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC)OC,ZBKFZIUKXTWQTP-QGZVFWFLSA-N,5,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
442180,Berberastine,352.4,C20H18NO5,"InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1",COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC,VFCGRXCCUHLLIP-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
442194,Cassythicine,325.4,C19H19NO4,"InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1",CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3,MPWZJVCAMFAIGV-ZDUSSCGKSA-N,6,2.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
442196,8-Deoxylactucin,260.279,C15H16O4,"InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1",CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)CO,NIYXMGSLECQTQT-BPNCWPANSA-N,5,0.3,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
442279,Micheliolide,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1",CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O,RDJAFOWISVMOJY-PWNZVWSESA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
442288,Parthenin,262.3,C15H18O4,"InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1",C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C,LLQCRTZROWMVOL-JISBIHODSA-N,9,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
442292,Picrotoxinin,292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1",CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-YKWPQBAZSA-N,13,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,140,NA,70,70,NA,3,4
442318,Vernodalol,392.4,C20H24O8,"InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1",COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO,FZALQGCQQJLGKE-BBNZOYGDSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
442340,Pukateine,295.3,C18H17NO3,"InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1",CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3,IKMXUUHNYQWZBC-GFCCVEGCSA-N,4,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
442343,Levomenol,222.37,C15H26O,"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1",CC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O,RGZSQWQPBWRIAQ-CABCVRRESA-N,14,3.8,5,1,NA,1,NA,3,NA,NA,333,67,NA,67,NA,200,NA,NA,4,10
442352,Diffutin,464.5,C23H28O10,"InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1",COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC,ZNWIOJJMPZWSQO-YRDUZITASA-N,4,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
442355,(-)-alpha-Copaene,204.35,C15H24,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12?,13?,14?,15-/m1/s1",CC1=CCC2C3C1[C@@]2(CCC3C(C)C)C,VLXDPFLIRFYIME-ZPWMNFGTSA-N,5,4.5,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
442396,"(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4-benzopyrone",300.3,C17H16O5,"InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m0/s1",CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O,DYHOLQACRGJEHX-ZDUSSCGKSA-N,6,3.1,2,NA,NA,3,NA,NA,NA,NA,155,NA,NA,233,NA,NA,NA,NA,2,5
442410,Garbanzol,272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H/t14-,15+/m0/s1",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O,VRTGGIJPIYOHGT-LSDHHAIUSA-N,7,1.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
442416,Agnuside,466.4,C22H26O11,"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15+,16+,17+,18-,19+,21-,22-/m0/s1",C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,GLACGTLACKLUJX-QNAXTHAFSA-N,7,-1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
442418,Antirrhinoside,362.33,C15H22O10,"InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1",C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,UBAIOTDKPLIEDD-RNCITLLOSA-N,4,-3.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
442423,"Methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,XJMPAUZQVRGFRE-AYDWLWLASA-N,5,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
442424,Genipin,226.23,C11H14O5,"InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O,AZKVWQKMDGGDSV-BCMRRPTOSA-N,11,-0.7,11,NA,NA,6,NA,11,NA,NA,631,NA,NA,344,NA,631,NA,NA,3,28
442428,Naringin,580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-ZPHOTFPESA-N,15,-0.5,23,7,5,10,NA,40,NA,NA,1314,400,286,571,NA,2286,NA,NA,5,85
442431,Narirutin,580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O,HXTFHSYLYXVTHC-AJHDJQPGSA-N,7,-1.1,3,1,NA,NA,NA,1,NA,NA,219,73,NA,NA,NA,73,NA,NA,3,5
442435,Swertiamarin,374.34,C16H22O10,"InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1",C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,HEYZWPRKKUGDCR-QBXMEVCASA-N,9,-2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,71,NA,141,NA,NA,2,3
442436,Valtrate,422.5,C22H30O8,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1",CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@@]13CO3)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C,BDIAUFOIMFAIPU-KVJIRVJXSA-N,8,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
442439,"(S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-UZRWAPQLSA-N,5,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
442456,Poncirin,594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,NLAWPKPYBMEWIR-SKYQDXIQSA-N,6,-0.2,3,NA,NA,NA,NA,2,NA,NA,231,NA,NA,NA,NA,154,NA,NA,2,5
442460,"(1S,2R,4S)-(-)-Bornyl acetate",196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1",CC(=O)O[C@@H]1CC2CCC1(C2(C)C)C,KGEKLUUHTZCSIP-SQLBVSGCSA-N,10,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
442475,Fawcettimine,263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-15(12,13)16(17,19)10-11/h11-13,19H,2-10H2,1H3/t11-,12+,13-,15+,16+/m1/s1",C[C@@H]1C[C@H]2CC(=O)[C@@H]3[C@]24CCCN([C@@]4(C1)O)CCC3,ZLMYGBDFISIGLH-WALBABNVSA-N,4,1.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
442495,Pulegone,152.23,C10H16O,"InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1",C[C@@H]1CCC(=C(C)C)C(=O)C1,NZGWDASTMWDZIW-MRVPVSSYSA-N,14,2.8,3,NA,NA,NA,NA,NA,NA,NA,204,NA,NA,NA,NA,NA,NA,NA,1,3
442496,Sauroxine,274.4,C17H26N2O,"InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13+,17-/m1/s1",C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@H]2CCCN4C,HXJHQEWSHQXRPH-KOFHJDLBSA-N,3,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
442501,(+)-alpha-Terpineol,154.25,C10H18O,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1",CC1=CC[C@@H](CC1)C(C)(C)O,WUOACPNHFRMFPN-VIFPVBQESA-N,10,1.8,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,NA,NA,NA,1,2
442514,Haematoxylin,302.28,C16H14O6,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1",C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O,WZUVPPKBWHMQCE-XJKSGUPXSA-N,14,1.2,211,71,9,57,1,272,25,11,7255,2441,309,1960,34,9353,860,378,8,657
442530,Ochratoxin A,403.8,C20H18ClNO6,"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1",C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl,RWQKHEORZBHNRI-BMIGLBTASA-N,15,4.7,2,NA,NA,3,NA,6,1,NA,106,NA,NA,159,NA,317,53,NA,4,12
442534,Paeoniflorin,480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-WRJNSLSBSA-N,10,-1,24,7,2,18,NA,30,1,NA,1401,409,117,1051,NA,1751,58,NA,6,82
442538,Rhododendrin,328.36,C16H24O7,"InChI=1S/C16H24O7/c1-9(2-3-10-4-6-11(18)7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,9,12-21H,2-3,8H2,1H3/t9-,12-,13-,14+,15-,16-/m1/s1",C[C@H](CCC1=CC=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,KLLYDTMVSVIJEH-YYMOATHLSA-N,5,0.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
442583,"5,6,7-Trimethoxyflavone",312.3,C18H16O5,"InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC,HJNJAUYFFFOFBW-UHFFFAOYSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
442584,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",580.5,C26H28O15,"InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O,XBGYTZHKGMCEGE-VYUBKLCTSA-N,4,-2.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
442630,Carpaine,478.7,C28H50N2O4,"InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1",C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C,AMSCMASJCYVAIF-QCVMBYIASA-N,4,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
442644,Juliflorine,630,C40H75N3O2,"InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1",C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O,JOTBJXJGDRSICD-TWELVPRFSA-N,4,10.4,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
442658,6-C-beta-Glucopyranosyl-8-C-alpha-arabinopyranosylapigenin,564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MMDUKUSNQNWVET-VYUBKLCTSA-N,5,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
442659,Swertiajaponin,462.4,C22H22O11,"InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,DLVLXOYLQKCAME-DGHBBABESA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
442664,Vicenin-2,594.5,C27H30O15,"InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O,FIAAVMJLAGNUKW-VQVVXJKKSA-N,5,-2.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
442665,Violanthin,578.5,C27H30O14,"InChI=1S/C27H30O14/c1-8-17(31)21(35)23(37)27(39-8)16-20(34)15(26-24(38)22(36)18(32)13(7-28)41-26)19(33)14-11(30)6-12(40-25(14)16)9-2-4-10(29)5-3-9/h2-6,8,13,17-18,21-24,26-29,31-38H,7H2,1H3/t8-,13+,17-,18+,21+,22-,23+,24+,26-,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MVOUGOXRXQDXDC-RSPRXDBDSA-N,5,-1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
442673,Casuarinin,936.6,C41H28O26,"InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36+/m1/s1",C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O,MMQXBTULXAEKQE-VSLJGAQWSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
442674,Chebulagic acid,954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1",C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-YABCKIEDSA-N,9,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
442675,Cinchonain Ib,452.4,C24H20O9,"InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O,LKCOZWLUAKSRQM-UMAWSMADSA-N,7,2.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
442679,Eugeniin,938.7,C41H30O26,"InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O,JCGHAEBIBSEQAD-UUUCSUBKSA-N,8,2.4,1,1,NA,NA,NA,NA,NA,NA,80,80,NA,NA,NA,NA,NA,NA,2,2
442685,Isoterchebin,954.7,C41H30O27,"InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41-/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6[C@H]8C(=CC(=O)[C@](C8(O)O)(O7)O)C(=O)O1)O)O,QFJVFTCFAZSXCY-KUZSCSPXSA-N,4,-0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
442688,Pedunculagin,784.5,C34H24O22,"InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O,IYMHVUYNBVWXKH-ZITZVVOASA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
442690,Tellimagrandin I,786.6,C34H26O22,"InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O,YKDNTEQLKGYZHT-HTCCRONFSA-N,4,1.2,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
442793,Gingerol,294.4,C17H26O4,"InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1",CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O,NLDDIKRKFXEWBK-AWEZNQCLSA-N,12,2.5,15,2,NA,2,NA,14,NA,NA,904,121,NA,121,NA,844,NA,NA,4,33
442813,Ononin,430.4,C22H22O9,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,MGJLSBDCWOSMHL-MIUGBVLSSA-N,9,1,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
442833,"9-(1,3-Benzodioxol-5-yl)-4-[(3R,4R,5R)-3-hydroxy-4,5-dimethoxy-tetrahydropyran-2-yl]oxy-6,7-dimethoxy-3H-benzo[f]isobenzofuran-1-one",540.5,C28H28O11,"InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28?/m1/s1",CO[C@@H]1COC([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6,FCOQWUOWHWHTJP-URRSQCJUSA-N,4,3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,1,2
442836,Eucommin A,550.6,C27H34O12,"InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1",COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC,GLGVEKKQPFRBAS-UOVCOODASA-N,7,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
442866,Mycosporine,261.269,C11H19NO6,"InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1",COC1=C(C[C@](CC1=O)(CO)O)NC(CO)CO,VVTDHOIRNPCGTH-NSHDSACASA-N,6,-2.4,1,NA,NA,1,NA,2,NA,NA,84,NA,NA,84,NA,167,NA,NA,3,4
442872,Securinine,217.26,C13H15NO2,"InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1",C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4,SWZMSZQQJRKFBP-WZRBSPASSA-N,11,1.1,3,NA,1,2,NA,6,NA,NA,226,NA,75,151,NA,452,NA,NA,4,12
442873,(+)-Galbacin,340.4,C20H20O5,"InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1",C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C,QFUXQRHAJWXPGP-IIBDXVJDSA-N,3,4.1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
442882,Justicidin B,364.3,C21H16O6,"InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3",COC1=CC2=CC3=C(C(=C2C=C1OC)C4=CC5=C(C=C4)OCO5)C(=O)OC3,RTDRYYULUYRTAN-UHFFFAOYSA-N,6,4,1,NA,1,1,NA,1,NA,NA,79,NA,79,79,NA,79,NA,NA,4,4
442894,Deoxypeganine,172.23,C11H12N2,"InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2",C1CC2=NC3=CC=CC=C3CN2C1,WUFQLZTXIWKION-UHFFFAOYSA-N,6,1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
442924,Paeonoside,328.31,C15H20O8,"InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1",CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,AVIUTYMRHHBXPB-UXXRCYHCSA-N,6,-0.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
442929,Vasicine,188.23,C11H12N2O,"InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1",C1CN2CC3=CC=CC=C3N=C2[C@@H]1O,YIICVSCAKJMMDJ-SNVBAGLBSA-N,8,0.4,4,NA,NA,NA,NA,NA,NA,NA,304,NA,NA,NA,NA,NA,NA,NA,1,4
442934,Vasicinol,204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1",C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O,WEFMOGRHGUPGMA-JTQLQIEISA-N,4,0.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
442935,l-Vasicinone,202.21,C11H10N2O2,"InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1",C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O,SDIVYZXRQHWCKF-VIFPVBQESA-N,6,0.4,3,NA,NA,2,NA,1,NA,NA,236,NA,NA,157,NA,79,NA,NA,3,6
442937,"(6R,6Ar,13S,13aS)-1,3,4,6,6a,7,8,9,10,12,13,13a-dodecahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13-,14+,15+/m0/s1",C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-BYNSBNAKSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
442947,"(1R)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2-a][1,5]diazocin-8-one",204.27,C12H16N2O,"InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10-/m0/s1",CN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2,CULUKMPMGVXCEI-UWVGGRQHSA-N,5,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
442949,"1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 1,2,3,4,5,6-hexahydro-, (1R,5S)-",190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m0/s1",C1[C@H]2CNC[C@H]1C3=CC=CC(=O)N3C2,ANJTVLIZGCUXLD-IUCAKERBSA-N,11,0.2,18,1,NA,13,NA,14,3,2,1154,64,NA,834,NA,898,192,128,6,51
442957,"2,3-Didehydrospartein-4-one",246.35,C15H22N2O,"InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12+,14-,15+/m0/s1",C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4,HQSKZPOVBDNEGN-MYZSUADSSA-N,3,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
442965,Sparteine-sulfate,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13+,14-,15+",C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-NMWPEEMBSA-N,7,2.5,1,NA,NA,7,NA,NA,2,1,67,NA,NA,466,NA,NA,133,67,4,11
442972,Cyclopamine,411.6,C27H41NO2,"InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1",C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1,QASFUMOKHFSJGL-LAFRSMQTSA-N,13,3.5,4,1,2,1,NA,7,NA,NA,230,58,115,58,NA,403,NA,NA,5,15
442993,6-Hydroxyhyoscyamine,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16-/m0/s1",CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-ABSNHQIMSA-N,6,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
443011,Tigloidin,223.31,C13H21NO2,"InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3",CC=C(C)C(=O)OC1CC2CCC(C1)N2C,UVHGSMZRSVGWDJ-UHFFFAOYSA-N,4,2.5,NA,NA,1,NA,NA,NA,1,NA,NA,NA,93,NA,NA,NA,93,NA,2,2
443013,Lignans,414.4,C22H22O8,"InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19-,20+/m1/s1",COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3C(COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O,YJGVMLPVUAXIQN-BCVBHCCTSA-N,8,2,44,5,1,11,NA,48,2,NA,2283,259,52,571,NA,2491,104,NA,6,111
443023,(+)-Syringaresinol,418.4,C22H26O8,"InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1",COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC,KOWMJRJXZMEZLD-HCIHMXRSSA-N,8,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
443026,Veraguensin,372.5,C22H28O5,"InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1",C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C,JLJAVUZBHSLLJL-GKHNXXNSSA-N,6,4.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
443027,Schisandrin C,384.4,C22H24O6,"InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+",C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3,HTBWBWWADZJXID-TXEJJXNPSA-N,9,5,5,2,NA,NA,NA,3,NA,NA,372,149,NA,NA,NA,223,NA,NA,3,10
443028,Yangambin,446.5,C24H30O8,"InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1",COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC,HRLFUIXSXUASEX-RZTYQLBFSA-N,6,2.9,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
443040,"N-(4-Bromophenyl)-3,4,5,6-tetrahydrophthalimide",306.15,C14H12BrNO2,"InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2",C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)Br,DEMFUFJSZCRLRV-UHFFFAOYSA-N,6,3.1,2,NA,NA,1,NA,4,NA,NA,133,NA,NA,66,NA,265,NA,NA,3,7
443041,Thiadiazolidinone,326.21,C12H12BrN3OS,"InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2",C1CCN2C(=O)SC(=NC3=CC=C(C=C3)Br)N2C1,UXHCYSLUHBOEGI-UHFFFAOYSA-N,7,3.4,6,NA,NA,3,NA,3,NA,NA,491,NA,NA,246,NA,246,NA,NA,3,12
443055,24-Epi-Brassinolide,480.7,C28H48O6,"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O,IXVMHGVQKLDRKH-QHBHMFGVSA-N,10,4.8,1,NA,NA,1,NA,1,1,NA,71,NA,NA,71,NA,71,71,NA,4,4
443118,Acetylleucyl-leucyl-norleucinal,383.5,C20H37N3O4,"InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1",CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C,FMYKJLXRRQTBOR-BZSNNMDCSA-N,9,3,1,NA,1,NA,NA,2,NA,NA,70,NA,70,NA,NA,139,NA,NA,3,4
443119,Chymostatin,607.7,C31H41N7O6,"InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O,MRXDGVXSWIXTQL-HYHFHBMOSA-N,10,1.8,2,NA,NA,1,NA,3,NA,NA,131,NA,NA,65,NA,196,NA,NA,3,6
443131,"(1R,2S,4R)-(+)-Bornyl acetate",196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1",CC(=O)O[C@H]1CC2CCC1(C2(C)C)C,KGEKLUUHTZCSIP-YZRBJQDESA-N,10,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
443135,(S)-1-Phenylethanol,122.16,C8H10O,"InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1",C[C@@H](C1=CC=CC=C1)O,WAPNOHKVXSQRPX-ZETCQYMHSA-N,9,1.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
443142,4-Amino-4-deoxychorismic acid,225.2,C10H11NO5,"InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1",C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1N)C(=O)O,OIUJHGOLFKDBSU-HTQZYQBOSA-N,6,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
443156,(+)-3-Carene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1",CC1=CC[C@@H]2[C@H](C1)C2(C)C,BQOFWKZOCNGFEC-BDAKNGLRSA-N,9,2.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
443158,(-)-Linalool,154.25,C10H18O,"InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1",CC(=CCC[C@](C)(C=C)O)C,CDOSHBSSFJOMGT-JTQLQIEISA-N,11,2.7,1,1,NA,1,NA,NA,NA,NA,76,76,NA,76,NA,NA,NA,NA,3,3
443159,(+)-Menthone,154.25,C10H18O,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1",C[C@H]1CC[C@@H](C(=O)C1)C(C)C,NFLGAXVYCFJBMK-DTWKUNHWSA-N,12,2.7,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
443162,(-)-alpha-Terpineol,154.25,C10H18O,"InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m1/s1",CC1=CC[C@H](CC1)C(C)(C)O,WUOACPNHFRMFPN-SECBINFHSA-N,14,1.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
443239,DL-Threo-beta-Hydroxyaspartic acid,149.1,C4H7NO5,"InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1",[C@H]([C@@H](C(=O)O)O)(C(=O)O)N,YYLQUHNPNCGKJQ-LWMBPPNESA-N,8,-4.4,2,1,1,NA,NA,6,NA,1,171,76,76,NA,NA,455,NA,76,5,11
443244,UDP-6-sulfoquinovose,630.4,C15H24N2O19P2S,"InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O,FQANCGQCBCUSMI-JZMIEXBBSA-N,5,-7.6,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
443247,"(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-Pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate",740.02,C6H19O27P7,"InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3+,4+,5-,6?",[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O,UPHPWXPNZIOZJL-UYSNGIAKSA-N,7,-11.4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,2,2
443262,Mannosylglycerate,268.22,C9H16O9,"InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4?,5-,6+,7+,9-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(CO)C(=O)O)O)O)O)O,DDXCFDOPXBPUJC-WEDYNZIRSA-N,6,-3.1,1,NA,1,3,NA,3,NA,NA,84,NA,84,251,NA,251,NA,NA,4,8
443278,Pifithrin-beta,268.4,C16H16N2S,"InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3",CC1=CC=C(C=C1)C2=CN3C4=C(CCCC4)SC3=N2,IMUKUMUNZJILCG-UHFFFAOYSA-N,6,5,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
443289,Cyclo(D-trp-D-asp-pro-D-val-leu),610.7,C31H42N6O7,"InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23+,24-,26+/m0/s1",CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N1)C(C)C)CC(=O)O)CC3=CNC4=CC=CC=C43,VYCMAAOURFJIHD-PJNXIOHISA-N,11,2.2,4,1,NA,NA,NA,8,NA,NA,220,55,NA,NA,NA,439,NA,NA,3,13
443295,N-Formyl-methionyl-leucyl-phenylalanine,437.6,C21H31N3O5S,"InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O,PRQROPMIIGLWRP-BZSNNMDCSA-N,9,1.5,13,2,NA,1,NA,11,NA,NA,615,95,NA,47,NA,521,NA,NA,4,27
443313,Tetramethylchloromethylrosamine,391.9,C24H24ClN2O,"InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=C(C=C4)CCl,XUDZMIGAJMGETI-UHFFFAOYSA-N,4,3.9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,79,NA,158,NA,NA,2,3
443314,Polysorbate 20,522.7,C26H50O10,"InChI=1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3",CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO,HMFKFHLTUCJZJO-UHFFFAOYSA-N,13,2.5,12,2,1,2,NA,3,NA,NA,694,116,58,116,NA,174,NA,NA,5,20
443327,Lamiide,422.4,C17H26O12,"InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1",C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,VFYACENSDOLJGQ-SNONCDODSA-N,6,-3.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
443354,Geniposidic acid,374.34,C16H22O10,"InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1",C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO,ZJDOESGVOWAULF-OGJQONSISA-N,8,-2.7,2,NA,NA,1,NA,NA,NA,NA,151,NA,NA,75,NA,NA,NA,NA,2,3
443363,MET-enkephalin,573.7,C27H35N5O7S,"InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21-,22-/m0/s1",CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,YFGBQHOOROIVKG-FKBYEOEOSA-N,11,-2.1,12,6,22,36,4,14,33,1,632,316,1159,1897,211,738,1739,53,8,128
443366,"(3R,4S)-3-(6-Chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptane",208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10+/m1/s1",C1CC2C[C@@H]([C@H]1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-XVBQNVSMSA-N,5,2.2,42,9,NA,19,NA,23,2,5,2689,576,NA,1216,NA,1473,128,320,6,100
443367,"Methyl (1S,2S)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate",354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/t17-,21-/m0/s1",CC=C1CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC,MBXJCHZRHROMQA-UWJYYQICSA-N,3,1.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
443369,CID 443369,319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2?,3?,4?,5?,6?,7-,9?,10?,11?/m0/s1",C(C1(C2C3C(N=C(NC34[C@@H](C(O2)(OC1C4O)O)O)N)O)O)O,CFMYXEVWODSLAX-KHHKGZCGSA-N,11,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
443370,Quinoline-3-carboxamides,359.4,C21H14FN3O2,"InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)",C1=CC(=CC=C1N2C=C(C(=O)C3=C2C=C(C=C3)C4=CC=NC=C4)C(=O)N)F,ACBLGRAOCIXXAL-UHFFFAOYSA-N,5,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
443375,Devazepide,408.5,C25H20N4O2,"InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1",CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5,NFHRQQKPEBFUJK-HSZRJFAPSA-N,13,4.2,NA,NA,NA,1,NA,1,2,NA,NA,NA,NA,63,NA,63,127,NA,3,4
443390,"1H-Indole-1-carboxamide, N-(3-fluoro-5-(3-pyridinyl)phenyl)-2,3-dihydro-5-methoxy-6-(trifluoromethyl)-",431.4,C22H17F4N3O2,"InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30)",COC1=C(C=C2C(=C1)CCN2C(=O)NC3=CC(=CC(=C3)C4=CN=CC=C4)F)C(F)(F)F,RRJLJKRFFRZRAF-UHFFFAOYSA-N,9,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
443391,"5-Methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide",428.4,C22H19F3N4O2,"InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)",CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C,ZETBBVYSBABLHL-UHFFFAOYSA-N,9,4.1,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,248,NA,83,NA,NA,2,4
443403,DSSTox_GSID_49019,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10-,12-,15-,16-/m0/s1",C1CN[C@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O,ONBWJWYUHXVEJS-WYCAWQEYSA-N,9,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
443405,"Phenazocine, (-)-",321.5,C22H27NO,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1",C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O,ZQHYKVKNPWDQSL-KNXBSLHKSA-N,10,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
443406,(-)-Bremazocine,315.4,C20H29NO2,"InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/t17-,20+/m1/s1",CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O,ZDXGFIXMPOUDFF-XLIONFOSSA-N,8,3.9,1,2,NA,NA,NA,NA,NA,NA,70,141,NA,NA,NA,NA,NA,NA,2,3
443407,"(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-Hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",411.5,C25H33NO4,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22+,23-,24+,25-/m1/s1",CCC[C@@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O,CAHCBJPUTCKATP-NNFUYEGGSA-N,11,3.1,1,NA,NA,2,NA,NA,2,NA,64,NA,NA,127,NA,NA,127,NA,3,5
443408,Diprenorphine,425.6,C26H35NO4,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1",CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O,OIJXLIIMXHRJJH-KNLIIKEYSA-N,12,3.6,NA,NA,3,3,NA,NA,NA,NA,NA,NA,203,203,NA,NA,NA,NA,2,6
443422,(R)-Canadine,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1",COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC,VZTUIEROBZXUFA-MRXNPFEDSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
443423,Cromakalim,286.33,C16H18N2O3,"InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3",CC1(C(C(C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C,TVZCRIROJQEVOT-UHFFFAOYSA-N,9,0.8,1,NA,NA,2,NA,2,NA,NA,59,NA,NA,118,NA,118,NA,NA,3,5
443586,"(S)-3,5-Dihydroxyphenylglycine",183.16,C8H9NO4,"InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1",C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N,HOOWCUZPEFNHDT-ZETCQYMHSA-N,8,-2.4,5,1,1,4,NA,11,1,NA,336,67,67,269,NA,739,67,NA,6,23
443590,Telomestatin,582.5,C26H14N8O7S,"InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3",CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1,YVSQVYZBDXIXCC-UHFFFAOYSA-N,9,2,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
443592,Surfactin,1036.3,C53H93N7O13,"InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1",CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O,NJGWOFRZMQRKHT-WGVNQGGSSA-N,8,8.8,2,NA,NA,NA,NA,2,NA,NA,127,NA,NA,NA,NA,127,NA,NA,2,4
443600,Actinonin,385.5,C19H35N3O5,"InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1",CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO,XJLATMLVMSFZBN-VYDXJSESSA-N,12,1.5,2,NA,NA,1,NA,1,NA,NA,140,NA,NA,70,NA,70,NA,NA,3,4
443648,Pelargonidin 3-glucoside,433.4,C21H21O10,"InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1",C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,ABVCUBUIXWJYSE-GQUPQBGVSA-O,6,NULL,2,NA,NA,1,NA,4,NA,NA,155,NA,NA,78,NA,311,NA,NA,3,7
443650,Delphinidin 3-glucoside,465.4,C21H21O12,"InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1",C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,XENHPQQLDPAYIJ-PEVLUNPASA-O,9,NULL,1,NA,NA,1,NA,1,1,NA,78,NA,NA,78,NA,83,78,NA,4,4
443652,Oenin,493.4,C23H25O12,"InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1",COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,PXUQTDZNOHRWLI-OXUVVOBNSA-O,8,NULL,2,NA,NA,1,NA,1,NA,NA,148,NA,NA,74,NA,82,NA,NA,3,4
443654,Peonidin-3-glucoside,463.4,C22H23O11,"InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1",COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,ZZWPMFROUHHAKY-OUUKCGNVSA-O,10,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
443669,Powellin,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13/h2-3,7,10,14,19H,4-6,8-9H2,1H3/t10-,14+,17+/m0/s1",COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5,VXTCKUJRGBGTEH-NCAQKEMTSA-N,4,1.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
443670,Hamayne,287.31,C16H17NO4,"InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16-/m0/s1",C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O,KWAOMPWGIIXDPH-MVWHLILJSA-N,5,0.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
443672,1-O-Acetyllycorine,329.3,C18H19NO5,"InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1",CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O,BIGUPJIJZYZJMV-VIBAHUMZSA-N,7,0.6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
443678,"(3S,4As,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diol",317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16?,17+/m1/s1",CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O,ZSTPNQLNQBRLQF-MTJLQIHRSA-N,4,0.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
443682,Sekisanin,331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18+/m1/s1",CN1C[C@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,YLWAQARRNQVEHD-IEGACIPQSA-N,3,1,2,NA,NA,NA,NA,1,NA,NA,164,NA,NA,NA,NA,82,NA,NA,2,3
443683,(-)-8-Demethylmaritidine,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15+,16+/m1/s1",COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O,TZTBAJFJEZRQCV-RLCCDNCMSA-N,7,1.5,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
443688,Pancracine,287.31,C16H17NO4,"InChI=1S/C16H17NO4/c18-13-2-10-11-6-17(12(10)4-14(13)19)5-8-1-15-16(3-9(8)11)21-7-20-15/h1-3,11-14,18-19H,4-7H2/t11-,12-,13-,14-/m0/s1",C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O,JKZMYBLUKAMPKM-XUXIUFHCSA-N,6,0,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
443693,Vittatine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1",C1CN2CC3=CC4=C(C=C3[C@@]15[C@@H]2C[C@@H](C=C5)O)OCO4,RPAORVSEYNOMBR-RLCCDNCMSA-N,8,1.7,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
443722,Sanguinine,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1",CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O,OYSGWKOGUVOGFQ-RBOXIYTFSA-N,8,1.5,5,NA,NA,NA,NA,1,NA,NA,421,NA,NA,NA,NA,84,NA,NA,2,6
443723,Lycoramine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-4,12,14,19H,5-10H2,1-2H3/t12-,14-,17-/m0/s1",CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,GJRMHIXYLGOZSE-JDFRZJQESA-N,7,2,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,NA,NA,NA,NA,NA,1,3
443732,3-Buten-1-amine,71.12,C4H9N,"InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2",C=CCCN,ASVKKRLMJCWVQF-UHFFFAOYSA-N,6,0.4,1,NA,NA,NA,NA,2,NA,NA,91,NA,NA,NA,NA,182,NA,NA,2,3
443766,Norreticuline,315.4,C18H21NO4,"InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3",COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)O)O,FVEMXQCEJGGXJB-UHFFFAOYSA-N,6,2.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
443777,Isoshinanolone,192.21,C11H12O3,"InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1",C[C@@H]1CC(=O)C2=C([C@@H]1O)C=CC=C2O,YUPNHTWYVBHLMG-KSBSHMNSSA-N,5,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
443849,5-Aminopentanal,101.15,C5H11NO,"InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2",C(CCN)CC=O,SZBGXBOFCGNPEU-UHFFFAOYSA-N,8,-0.6,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
443872,Eplerenone,414.5,C24H30O6,"InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1",C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC,JUKPWJGBANNWMW-VWBFHTRKSA-N,15,1.4,2,2,NA,3,NA,2,NA,NA,110,110,NA,164,NA,110,NA,NA,4,9
443879,Tolterodine,325.5,C22H31NO,"InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1",CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,OOGJQPCLVADCPB-HXUWFJFHSA-N,14,5.6,5,16,NA,8,NA,NA,NA,NA,285,912,NA,456,NA,NA,NA,NA,3,29
443884,Ergonovine,325.4,C19H23N3O2,"InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1",C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,WVVSZNPYNCNODU-XTQGRXLLSA-N,16,1.8,1,NA,NA,NA,NA,NA,2,NA,55,NA,NA,NA,NA,NA,111,NA,2,3
443938,"1-Azabicyclo[2.2.2]octan-3-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate",362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21?,22-/m0/s1",C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4[C@@H]3C5=CC=CC=C5,FBOUYBDGKBSUES-KEKNWZKVSA-N,7,4,NA,1,NA,3,NA,NA,NA,NA,NA,70,NA,209,NA,NA,NA,NA,2,4
443940,"(2R,3S)-2-Amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid",213.19,C9H11NO5,"InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m1/s1",C1=CC(=C(C=C1[C@@H]([C@H](C(=O)O)N)O)O)O,QXWYKJLNLSIPIN-SFYZADRCSA-N,7,-3.2,2,3,NA,19,1,9,13,NA,141,212,NA,1342,71,636,918,NA,6,47
443944,Metrizamide,789.1,C18H22I3N3O8,"InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1",CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I,BAQCROVBDNBEEB-UBYUBLNFSA-N,11,-0.4,2,6,NA,NA,NA,8,NA,NA,108,323,NA,NA,NA,431,NA,NA,3,16
443947,Oxendolone,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12-,15-,16+,17+,18-,19-,20-/m0/s1",CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]2([C@H]1O)C,FCKLFGKATYPJPG-SSTBVEFVSA-N,10,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
443951,Terguride,340.5,C20H28N4O,"InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1",CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C,JOAHPSVPXZTVEP-YXJHDRRASA-N,14,2.5,NA,1,2,17,1,NA,14,NA,NA,69,138,1173,69,NA,966,NA,5,35
443955,Vinpocetine,350.5,C22H26N2O2,"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,DDNCQMVWWZOMLN-IRLDBZIGSA-N,15,4.1,30,32,NA,7,NA,14,4,NA,1815,1936,NA,423,NA,847,242,NA,5,87
443970,Lefetamine,225.33,C16H19N,"InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3/t16-/m1/s1",CN(C)[C@H](CC1=CC=CC=C1)C2=CC=CC=C2,YEJZJVJJPVZXGX-MRXNPFEDSA-N,8,3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,1,2
443990,"(1R,3S)-5-[2-[(1R,3As,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/t19-,23-,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-HBHUAMBYSA-N,7,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
444008,Tibolone,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1",C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O,WZDGZWOAQTVYBX-XOINTXKNSA-N,15,2.4,5,5,NA,1,NA,13,NA,NA,286,286,NA,57,NA,743,NA,NA,4,24
444020,Voglibose,267.28,C10H21NO7,"InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O)NC(CO)CO,FZNCGRZWXLXZSZ-CIQUZCHMSA-N,13,-4.1,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
444031,Darifenacin,426.5,C28H30N2O2,"InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1",C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5,HXGBXQDTNZMWGS-RUZDIDTESA-N,14,4.6,8,14,NA,4,NA,1,NA,NA,515,901,NA,258,NA,64,NA,NA,4,27
444036,Fluticasone propionate,500.6,C25H31F3O5S,"InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1",CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF,WMWTYOKRWGGJOA-CENSZEJFSA-N,15,4,1,1,NA,NA,NA,NA,NA,NA,51,51,NA,NA,NA,NA,NA,NA,2,2
444041,beta-CYCLODEXTRIN,1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-FOUAGVGXSA-N,15,-15,46,5,4,21,NA,47,4,NA,2296,250,200,1048,NA,2346,200,NA,6,127
444075,"1,5-Di(4-Amidinophenoxy)-3-Oxa-Pentane",342.4,C18H22N4O3,"InChI=1S/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)",C1=CC(=CC=C1C(=N)N)OCCOCCOC2=CC=C(C=C2)C(=N)N,RUGJWTYDBUIXNX-UHFFFAOYSA-N,7,1.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
444076,"1,1,5,5-Tetrafluorophosphopentylphosphonic acid adenylate ester",633.28,C15H22F4N5O12P3,"InChI=1S/C15H22F4N5O12P3/c16-14(17,37(27,28)29)2-1-3-15(18,19)38(30,31)36-39(32,33)34-4-7-9(25)10(26)13(35-7)24-6-23-8-11(20)21-5-22-12(8)24/h5-7,9-10,13,25-26H,1-4H2,(H,30,31)(H,32,33)(H2,20,21,22)(H2,27,28,29)/t7-,9-,10-,13-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(CCCC(F)(F)P(=O)(O)O)(F)F)O)O)O)N,VWQBAZQMKBHYJA-QYVSTXNMSA-N,6,-3.3,2,9,2,24,NA,2,1,NA,108,487,108,1300,NA,108,54,NA,6,40
444108,"(6E,10E)-2,6,10-Trimethyldodeca-2,6,10-triene",206.37,C15H26,"InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+",C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,JXBSHSBNOVLGHF-BUJBXKITSA-N,6,6,7,NA,NA,4,NA,6,NA,NA,390,NA,NA,223,NA,335,NA,NA,3,17
444109,Pro-leu,228.29,C11H20N2O3,"InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1,ZKQOUHVVXABNDG-IUCAKERBSA-N,6,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
444183,L-alpha-Glycerophosphorylethanolamine,215.14,C5H14NO6P,"InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1",C(COP(=O)(O)OC[C@@H](CO)O)N,JZNWSCPGTDBMEW-RXMQYKEDSA-N,5,-5.5,12,3,2,3,NA,8,NA,1,804,201,134,201,NA,536,NA,67,6,29
444212,trans-Aconitic acid,174.11,C6H6O6,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+",C(/C(=C\\C(=O)O)/C(=O)O)C(=O)O,GTZCVFVGUGFEME-HNQUOIGGSA-N,14,-1,3,2,NA,NA,NA,7,NA,NA,203,135,NA,NA,NA,474,NA,NA,3,12
444237,Sucrosofate,982.8,C12H22O35S8,"InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O,WEPNHBQBLCNOBB-UGDNZRGBSA-N,6,-8.6,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
444254,Acarbose,645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO,XUFXOAAUWZOOIT-SXARVLRPSA-N,15,-8.5,23,8,NA,NA,NA,13,NA,1,1173,408,NA,NA,NA,663,NA,51,4,45
444266,Maleic acid,116.07,C4H4O4,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-",C(=C\\C(=O)O)\\C(=O)O,VZCYOOQTPOCHFL-UPHRSURJSA-N,16,-0.3,4,NA,NA,3,NA,3,NA,NA,233,NA,NA,175,NA,175,NA,NA,3,10
444294,(-)-Camphor,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1",C[C@]12CC[C@H](C1(C)C)CC2=O,DSSYKIVIOFKYAU-OIBJUYFYSA-N,13,2.2,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
444305,L(+)-Tartaric acid,150.09,C4H6O6,"InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1",[C@@H]([C@H](C(=O)O)O)(C(=O)O)O,FEWJPZIEWOKRBE-JCYAYHJZSA-N,15,-1.9,11,1,NA,3,NA,6,NA,NA,641,90,NA,175,NA,349,NA,NA,4,21
444390,2-O-Sulfo-alpha-L-Idopyranuronic Acid,274.2,C6H10O10S,"InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1",[C@@H]1([C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O)O,COJBCAMFZDFGFK-VCSGLWQLSA-N,5,-2.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
444493,Acetyl coenzyme A,809.6,C23H38N7O17P3S,"InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1",CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,ZSLZBFCDCINBPY-ZSJPKINUSA-N,8,-5.6,92,17,8,5,NA,91,3,1,4180,772,364,227,NA,4135,136,45,7,217
444539,Cinnamic acid,148.16,C9H8O2,"InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+",C1=CC=C(C=C1)/C=C/C(=O)O,WBYWAXJHAXSJNI-VOTSOKGWSA-N,14,2.1,27,3,1,5,NA,19,NA,NA,1559,173,58,289,NA,1097,NA,NA,5,55
444596,"(2~{e},4~{e},6~{e},8~{e})-3,7-Dimethyl-9-(2,6,6-Trimethylcyclohexen-1-Yl)nona-2,4,6,8-Tetraen-1-Amine",285.5,C20H31N,"InChI=1S/C20H31N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13H,7,10,14-15,21H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CN)/C)/C,ILYSIVSSNXQZQG-OVSJKPMPSA-N,5,5.4,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,243,NA,NA,1,3
444624,"[[(2R,3S,4S,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16+,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-LMNWYZMXSA-N,9,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
444679,Ergosterol,396.6,C28H44O,"InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C,DNVPQKQSNYMLRS-APGDWVJJSA-N,15,7.4,4,4,NA,1,NA,8,NA,NA,210,210,NA,53,NA,420,NA,NA,4,17
444698,"2-(Biphenyl-4-sulfonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid",393.5,C22H19NO4S,"InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1",C1[C@@H](N(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)O,BNVMUDXGABBWGP-OAQYLSRUSA-N,8,3.9,14,3,1,5,NA,8,1,1,741,159,53,265,NA,423,53,53,7,33
444732,Trichostatin A,302.37,C17H22N2O3,"InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1",C[C@H](/C=C(\\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C,RTKIYFITIVXBLE-QEQCGCAPSA-N,13,2.7,21,1,8,10,NA,54,1,NA,1022,49,389,487,NA,2628,49,NA,6,95
444795,Tretinoin,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C,SHGAZHPCJJPHSC-YCNIQYBTSA-N,16,6.3,218,20,11,117,NA,332,12,NA,7794,715,393,4183,NA,11869,429,NA,6,710
444865,Equilenin,266.3,C18H18O2,"InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1",C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O,PDRGHUMCVRDZLQ-WMZOPIPTSA-N,11,3.5,4,NA,NA,1,NA,4,NA,NA,298,NA,NA,74,NA,298,NA,NA,3,9
444885,O-Sialic acid,309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-YRMXFSIDSA-N,11,-3.5,100,15,6,20,NA,118,3,NA,4141,621,248,828,NA,4886,124,NA,6,262
444899,Arachidonic acid,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,YZXBAPSDXZZRGB-DOFZRALJSA-N,14,6.3,335,64,7,105,NA,370,13,NA,11830,2260,247,3708,NA,13066,459,NA,6,894
444913,alpha-CYCLODEXTRIN,972.8,C36H60O30,"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O,HFHDHCJBZVLPGP-RWMJIURBSA-N,14,-12.9,4,NA,NA,2,NA,4,NA,NA,251,NA,NA,125,NA,251,NA,NA,3,10
444972,Fumaric acid,116.07,C4H4O4,"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+",C(=C/C(=O)O)\\C(=O)O,VZCYOOQTPOCHFL-OWOJBTEDSA-N,16,-0.3,9,6,1,2,NA,21,1,NA,476,317,54,106,NA,1111,53,NA,6,40
445039,(2S)-2-[[N'-(4-Amino-4-carboxybutyl)carbamimidoyl]amino]butanedioic acid,290.27,C10H18N4O6,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5?,6-/m0/s1",C(CC(C(=O)O)N)CN=C(N)N[C@@H](CC(=O)O)C(=O)O,KDZOASGQNOPSCU-GDVGLLTNSA-N,2,-4.7,9,1,NA,NA,NA,8,1,NA,528,59,NA,NA,NA,469,59,NA,4,19
445049,Prostaglandin h2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O,YIBNHAJFJUQSRA-YNNPMVKQSA-N,11,3.8,8,2,NA,NA,NA,4,NA,NA,453,113,NA,NA,NA,226,NA,NA,3,14
445063,5-N-Acetyl-beta-D-neuraminic acid,309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-PFQGKNLYSA-N,14,-3.5,92,15,5,13,NA,96,1,NA,3813,622,207,539,NA,3979,41,NA,6,222
445070,Farnesol,222.37,C15H26O,"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+",CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C,CRDAMVZIKSXKFV-YFVJMOTDSA-N,16,4.8,12,2,NA,4,NA,10,1,NA,715,119,NA,238,NA,596,60,NA,5,29
445071,"(5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13?,14-,15-,16-,17-,18-,19-/m0/s1",C[C@]12CCC(C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O,CBMYJHIOYJEBSB-DYSINSMMSA-N,3,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
445100,p-Nitrophenylphosphocholine,305.24,C11H18N2O6P,"InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1",C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-],NAIXASFEPQPICN-UHFFFAOYSA-O,8,0.7,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
445107,"(6R)-2-Amino-6-[(1S,2R)-1,2-dihydroxypropyl]-3,6-dihydro-2H-pteridin-4-one",239.23,C9H13N5O3,"InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-4,6,9,15-16H,10H2,1H3,(H,14,17)/t3-,4-,6-,9?/m1/s1",C[C@H]([C@H]([C@H]1C=NC2=NC(NC(=O)C2=N1)N)O)O,MREPYJOUEIXUOD-KVJSEYMCSA-N,2,-2.8,NA,2,1,NA,NA,NA,NA,NA,NA,136,68,NA,NA,NA,NA,NA,2,3
445114,Phosphoramidon,543.5,C23H34N3O10P,"InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OP(=O)(N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)O)O)O)O,ZPHBZEQOLSRPAK-XLCYBJAPSA-N,11,-0.2,20,1,NA,1,NA,3,NA,NA,1197,60,NA,60,NA,179,NA,NA,4,25
445125,(S)-Lipoic acid,206.3,C8H14O2S2,"InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1",C1CSS[C@H]1CCCCC(=O)O,AGBQKNBQESQNJD-ZETCQYMHSA-N,11,1.7,74,16,4,21,NA,97,3,NA,3884,840,210,1102,NA,5091,157,NA,6,215
445126,"[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15+,16+,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-SZUWMQHOSA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
445127,HMG-CoA,911.7,C27H44N7O20P3S,"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21+,25-,27+/m1/s1",C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,CABVTRNMFUVUDM-VRHQGPGLSA-N,10,-6.6,138,52,5,30,NA,78,2,NA,5991,2258,217,1302,NA,3386,87,NA,6,305
445154,Resveratrol,228.24,C14H12O3,"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+",C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,LUKBXSAWLPMMSZ-OWOJBTEDSA-N,17,3.1,401,71,46,168,NA,608,19,NA,16357,2896,1876,6853,NA,24801,775,NA,6,1313
445282,L-Methionine sulfone,181.21,C5H11NO4S,"InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1",CS(=O)(=O)CC[C@@H](C(=O)O)N,UCUNFLYVYCGDHP-BYPYZUCNSA-N,7,-3.1,4,NA,NA,1,NA,1,NA,NA,319,NA,NA,80,NA,80,NA,NA,3,6
445318,Octyl alpha-D-glucopyranoside,292.37,C14H28O6,"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1",CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HEGSGKPQLMEBJL-RGDJUOJXSA-N,7,1.4,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
445344,Octanoyl-coenzyme A,893.7,C29H50N7O17P3S,"InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1",CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,KQMZYOXOBSXMII-CECATXLMSA-N,8,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
445350,5'-(d(5Ht)p*(6-4)t)-3',546.4,C20H27N4O12P,"InChI=1S/C20H27N4O12P/c1-8-5-23-13-3-9(26)12(35-13)7-33-37(31,32)36-10-4-14(34-11(10)6-25)24-16(15(8)21-18(23)28)20(2,30)17(27)22-19(24)29/h5,9-14,16,25-26,30H,3-4,6-7H2,1-2H3,(H,31,32)(H,22,27,29)/t9-,10-,11+,12+,13+,14+,16-,20+/m0/s1",CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C(=O)NC5=O)(C)O)O[C@@H]4CO)O)O,PRFQJBLUTUYASX-IWBSTULPSA-N,4,-3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
445354,Retinol,286.5,C20H30O,"InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C,FPIPGXGPPPQFEQ-OVSJKPMPSA-N,17,5.7,137,42,5,40,NA,150,1,1,5017,1538,183,1465,NA,5493,37,37,7,376
445355,Dilauroylphosphatidylcholine,622.8,C32H65NO8P,"InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/p+1/t30-/m1/s1",CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC,IJFVSSZAOYLHEE-SSEXGKCCSA-O,6,9.2,3,NA,NA,1,NA,2,NA,NA,213,NA,NA,71,NA,142,NA,NA,3,6
445376,2-[(3-Hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-amino]-propionic acid,320.24,C11H17N2O7P,"InChI=1S/C11H17N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3,7,13-14H,4-5H2,1-2H3,(H,15,16)(H2,17,18,19)",CC1=NC=C(C(=C1O)CNC(C)C(=O)O)COP(=O)(O)O,WACJCHFWJNNBPR-UHFFFAOYSA-N,2,-3.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
445408,5-Methyluridine,258.23,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1",CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,DWRXFEITVBNRMK-JXOAFFINSA-N,10,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
445420,Latrunculin a,421.6,C22H31NO5S,"InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3+,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1",C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\\CC/C=C/C=C1)/C,DDVBPZROPPMBLW-IZGXTMSKSA-N,8,3.7,2,NA,NA,1,NA,1,NA,NA,131,NA,NA,66,NA,66,NA,NA,3,4
445434,Microcystin-LR,995.2,C49H74N10O12,"InChI=1S/C49H74N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1",C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C,ZYZCGGRZINLQBL-GWRQVWKTSA-N,15,2.3,3,NA,NA,1,NA,3,NA,NA,170,NA,NA,57,NA,170,NA,NA,3,7
445468,"1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine",692,C37H74NO8P,"InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,SLKDGVPOSSLUAI-PGUFJCEWSA-N,8,10.3,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,NA,NA,NA,NA,NA,1,3
445501,"(S)-3-(Pyridin-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate",360.4,C20H28N2O4,"InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1",CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCC2=CN=CC=C2,OQAHHWOPVDDWHD-INIZCTEOSA-N,9,3.1,NA,NA,NA,4,NA,4,NA,NA,NA,NA,NA,321,NA,321,NA,NA,2,8
445557,"Fructose 1,6-bisphosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,RNBGYGVWRKECFJ-ZXXMMSQZSA-N,11,-5.6,5,2,NA,2,NA,6,NA,NA,282,113,NA,113,NA,339,NA,NA,4,15
445580,Docosahexaenoic acid,328.5,C22H32O2,"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O,MBMBGCFOFBJSGT-KUBAVDMBSA-N,14,6.2,404,122,10,90,NA,295,15,3,17124,5171,424,3815,NA,12504,636,127,7,939
445616,D-gamma-Glutamyl-L-cysteinylglycine,307.33,C10H17N3O6S,"InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6+/m1/s1",C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@H](C(=O)O)N,RWSXRVCMGQZWBV-RITPCOANSA-N,6,-4.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
445621,2-Amino-2-deoxy-alpha-D-glucopyranose,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O,MSWZFWKMSRAUBD-UKFBFLRUSA-N,6,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
445638,Palmitoleic acid,254.41,C16H30O2,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-",CCCCCC/C=C\\CCCCCCCC(=O)O,SECPZKHBENQXJG-FPLPWBNLSA-N,13,6.4,6,4,NA,NA,NA,6,NA,NA,351,234,NA,NA,NA,351,NA,NA,3,16
445639,Oleic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)O,ZQPPMHVWECSIRJ-KTKRTIGZSA-N,17,6.5,70,11,3,22,NA,66,4,1,2921,459,125,918,NA,2754,167,42,7,177
445642,18-Hydroxyascomycin,808,C43H69NO13,"InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1",CC[C@@H]1/C=C(/[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)\\C,NOQNPBXNHMZMTC-UGTSZWOVSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
445643,Tacrolimus,804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-LFZNUXCKSA-N,15,2.7,85,16,12,53,2,148,13,1,3223,607,455,2010,76,5612,493,38,8,330
445649,EVNLPsiAAEF,893,C41H64N8O14,"InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1",C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,NIOCOJFPGCXNKL-ZKZXETMPSA-N,9,-2.9,8,NA,NA,NA,NA,NA,NA,NA,682,NA,NA,NA,NA,NA,NA,NA,1,8
445675,Uridine-diphosphate-N-acetylglucosamine,607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-CFRASDGPSA-N,9,-6.6,14,NA,1,1,NA,18,1,NA,791,NA,56,56,NA,1016,56,NA,5,35
445691,Glutamamide,145.16,C5H11N3O2,"InChI=1S/C5H11N3O2/c6-3(5(8)10)1-2-4(7)9/h3H,1-2,6H2,(H2,7,9)(H2,8,10)/t3-/m0/s1",C(CC(=O)N)[C@@H](C(=O)N)N,LCGISIDBXHGCDW-VKHMYHEASA-N,5,-1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
445713,Farnesyl diphosphate,382.33,C15H28O7P2,"InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+",CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)C,VWFJDQUYCIWHTN-YFVJMOTDSA-N,12,2.6,25,2,2,2,NA,15,NA,NA,1430,114,114,114,NA,858,NA,NA,5,46
445724,L-Fucitol,166.17,C6H14O5,"InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4+,5+,6-/m0/s1",C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)O,SKCKOFZKJLZSFA-KCDKBNATSA-N,5,-2,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
445794,ADP-ribose,559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N,SRNWOUGRCWSEMX-KEOHHSTQSA-N,8,-6.1,34,6,7,21,NA,112,5,NA,1723,304,355,1064,NA,5677,253,NA,6,185
445858,Ferulic acid,194.18,C10H10O4,"InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+",COC1=C(C=CC(=C1)/C=C/C(=O)O)O,KSEBMYQBYZTDHS-HWKANZROSA-N,17,1.5,111,13,6,28,NA,88,3,2,5792,678,313,1461,NA,4592,157,104,7,251
445892,3-[(1S)-1-(Dimethylamino)ethyl]phenol,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1",C[C@@H](C1=CC(=CC=C1)O)N(C)C,GQZXRLWUYONVCP-QMMMGPOBSA-N,10,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
445929,alpha-D-Galactopyranuronic acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1",[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-BKBMJHBISA-N,8,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
445974,"(s,s)-(-)-n,n'-Di-5'-[5',6',7',8'-tetrahydro-2'(1'h)-quinolynyl]-1,10-diaminodecane dihydrochloride",466.7,C28H42N4O2,"InChI=1S/C28H42N4O2/c33-27-17-15-21-23(11-9-13-25(21)31-27)29-19-7-5-3-1-2-4-6-8-20-30-24-12-10-14-26-22(24)16-18-28(34)32-26/h15-18,23-24,29-30H,1-14,19-20H2,(H,31,33)(H,32,34)/t23-,24-/m0/s1",C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4,CKFAWHBPSZAYLS-ZEQRLZLVSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
445975,"(s,s)-(-)-n,n'-Di-5'-[5',6',7',8'-tetrahydro-2'(1'h)-quinolynyl]-1,12-diaminododecane dihydrochloride",494.7,C30H46N4O2,"InChI=1S/C30H46N4O2/c35-29-19-17-23-25(13-11-15-27(23)33-29)31-21-9-7-5-3-1-2-4-6-8-10-22-32-26-14-12-16-28-24(26)18-20-30(36)34-28/h17-20,25-26,31-32H,1-16,21-22H2,(H,33,35)(H,34,36)/t25-,26-/m0/s1",C1C[C@@H](C2=C(C1)NC(=O)C=C2)NCCCCCCCCCCCCN[C@H]3CCCC4=C3C=CC(=O)N4,VFFGYPZORQBRNM-UIOOFZCWSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
445995,Geranyl diphosphate,314.21,C10H20O7P2,"InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+",CC(=CCC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)C,GVVPGTZRZFNKDS-JXMROGBWSA-N,10,0.7,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
446013,Dihydroflavine-adenine dinucleotide,787.6,C27H35N9O15P2,"InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O,YPZRHBJKEMOYQH-UYBVJOGSSA-N,7,-4.8,1,NA,NA,NA,NA,8,NA,NA,69,NA,NA,NA,NA,555,NA,NA,2,9
446060,Phospholactic acid,170.06,C3H7O6P,"InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)",CC(C(=O)O)OP(=O)(O)O,CSZRNWHGZPKNKY-UHFFFAOYSA-N,6,-1.6,NA,1,NA,NA,NA,1,NA,NA,NA,100,NA,NA,NA,100,NA,NA,2,2
446066,"1,2-Dipalmitoyl-sn-glycerol 3-phosphate",648.9,C35H69O8P,"InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/t33-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,PORPENFLTBBHSG-MGBGTMOVSA-N,9,12.9,42,2,4,22,NA,39,1,1,2144,102,204,1123,NA,1990,51,51,7,111
446094,Dithiothreitol,154.3,C4H10O2S2,"InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1",C([C@H]([C@@H](CS)O)O)S,VHJLVAABSRFDPM-QWWZWVQMSA-N,14,-0.4,43,6,9,23,NA,59,4,NA,2012,281,421,1076,NA,2760,187,NA,6,144
446101,2-Deoxy-2-Acetamido-beta-D-Galactose-4-Sulfate,301.27,C8H15NO9S,"InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O,WHCJUIFHMJFEFZ-UIAUGNHASA-N,6,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
446111,"(2R,3'R,3Ar,4S,4'R,5'R,6R,6'S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11?,12-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@H]3[C@H](C([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@@H]([C@H]([C@@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-ZFRPBUAQSA-N,10,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
446143,1-Benzyloxycarbonylamino-2-phenyl-ethyl)-{2-[1-carbamoyl-2-(1H-indol-3-YL)-ethylcarbamoyl]-5-phenyl-pentyl}-phosphinic acid,694.8,C39H43N4O6P,"InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1",C1=CC=C(C=C1)CCC[C@H](CP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3)O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N,YQEMFOGNUTYMTJ-JNBVYXHXSA-N,2,5.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
446155,Fluvastatin,411.5,C24H26FNO4,"InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1",CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F,FJLGEFLZQAZZCD-MCBHFWOFSA-N,16,3.5,12,12,NA,6,NA,8,1,NA,640,640,NA,320,NA,426,53,NA,5,39
446156,Cerivastatin,459.5,C26H34FNO5,"InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1",CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O,SEERZIQQUAZTOL-ANMDKAQQSA-N,14,3.6,4,NA,NA,NA,NA,2,NA,NA,240,NA,NA,NA,NA,120,NA,NA,2,6
446157,Rosuvastatin,481.5,C22H28FN3O6S,"InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1",CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C,BPRHUIZQVSMCRT-VEUZHWNKSA-N,15,1.6,17,13,NA,4,NA,16,NA,NA,830,635,NA,195,NA,781,NA,NA,4,50
446197,Rhenium (I) tricarbonyl,270.24,C3O3Re,InChI=1S/3CO.Re/c3*1-2;,C(=O)=[Re](=C=O)=C=O,FSXLZCNUCYUGCH-UHFFFAOYSA-N,3,NULL,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
446200,Uracil polynucleotide,856.5,C27H34N6O22P2,"InChI=1S/C27H34N6O22P2/c34-7-10-20(18(40)23(51-10)32-5-2-14(36)29-26(32)43)54-57(47,48)50-9-12-21(19(41)24(53-12)33-6-3-15(37)30-27(33)44)55-56(45,46)49-8-11-16(38)17(39)22(52-11)31-4-1-13(35)28-25(31)42/h1-6,10-12,16-24,34,38-41H,7-9H2,(H,45,46)(H,47,48)(H,28,35,42)(H,29,36,43)(H,30,37,44)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)CO)O)O,IYXZIOHPRWAHRB-GDDMVZOWSA-N,5,-8.8,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
446220,Cocaine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC,ZPUCINDJVBIVPJ-LJISPDSOSA-N,16,2.3,77,34,35,200,5,150,59,4,2716,1199,1234,7054,176,5290,2081,141,8,564
446284,Eicosapentaenoic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,JAZBEHYOTPTENJ-JLNKQSITSA-N,13,5.6,137,70,12,13,NA,91,NA,NA,6020,3076,527,571,NA,3999,NA,NA,5,323
446313,"4-[2,2-Bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol",504.5,C24H42O7P2,"InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3",CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC,YQLJDECYQDRSBI-UHFFFAOYSA-N,10,5.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
446355,(S)-Mcpg,209.2,C10H11NO4,"InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1",C[C@](C1=CC=C(C=C1)C(=O)O)(C(=O)O)N,DNCAZYRLRMTVSF-JTQLQIEISA-N,9,-2,2,NA,2,1,NA,4,1,NA,137,NA,137,68,NA,274,68,NA,5,10
446378,Thapsigargin,650.8,C34H50O12,"InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1",CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O,IXFPJGBNCFXKPI-FSIHEZPISA-N,12,3.6,86,7,13,30,NA,129,3,NA,4056,330,613,1415,NA,6084,141,NA,6,268
446440,"1,2-Dipalmitoyl-phosphatidyl-glycerole",723,C38H75O10P,"InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC,BIABMEZBCHDPBV-MPQUPPDSSA-N,8,12.2,2,NA,NA,1,NA,1,NA,NA,144,NA,NA,72,NA,72,NA,NA,3,4
446466,1-Thio-alpha-D-glucopyranose,196.22,C6H12O5S,"InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S)O)O)O)O,JUSMHIGDXPKSID-VFUOTHLCSA-N,5,-1.6,1,NA,NA,NA,NA,3,1,NA,61,NA,NA,NA,NA,183,61,NA,3,5
446512,Okadaic acid,805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-WFXQOWMNSA-N,16,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
446541,Mycophenolic acid,320.3,C17H20O6,"InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+",CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)O)O,HPNSFSBZBAHARI-RUDMXATFSA-N,15,3.2,1,2,NA,3,NA,5,1,NA,49,98,NA,146,NA,244,49,NA,5,12
446569,Tetragastrin,596.7,C29H36N6O6S,"InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N,RGYLYUZOGHTBRF-BIHRQFPBSA-N,10,-2.1,1,NA,NA,NA,NA,2,NA,NA,63,NA,NA,NA,NA,126,NA,NA,2,3
446570,Glutaryl-7-aminocephalosporanic acid,386.4,C15H18N2O8S,"InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1",CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O,IXUSDMGLUJZNFO-BXUZGUMPSA-N,5,-1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
446598,Clindamycin,425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl,KDLRVYVGXIQJDK-AWPVFWJPSA-N,15,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
446599,"(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyamino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one",839.1,C41H78N2O15,"InChI=1S/C41H78N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-36,38,42,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,31?,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",CC[C@@H]1[C@@]([C@@H]([C@H](C([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)NOCOCCOC)C)O)(C)O,UVJCYAQLDLVTLD-CINSLYIESA-N,3,3.8,NA,1,NA,NA,NA,3,NA,NA,NA,69,NA,NA,NA,206,NA,NA,2,4
446611,"2,4-Dihydroxycinnamic acid",180.16,C9H8O4,"InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",C1=CC(=C(C=C1O)O)/C=C/C(=O)O,HGEFWFBFQKWVMY-DUXPYHPUSA-N,9,1.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
446715,Keratan,1052.9,C28H48N2O32S4,"InChI=1S/C28H48N2O32S4/c1-8(31)29-15-11(33)3-10(4-52-63(40,41)42)56-26(15)62-24-18(35)13(6-54-65(46,47)48)58-28(21(24)38)60-22-14(7-55-66(49,50)51)59-27(16(19(22)36)30-9(2)32)61-23-17(34)12(5-53-64(43,44)45)57-25(39)20(23)37/h10-28,33-39H,3-7H2,1-2H3,(H,29,31)(H,30,32)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28-/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O)COS(=O)(=O)O)O)COS(=O)(=O)O)COS(=O)(=O)O)O)COS(=O)(=O)O)O,KXCLCNHUUKTANI-RBIYJLQWSA-N,7,-10.1,9,1,NA,2,NA,13,NA,NA,501,56,NA,111,NA,724,NA,NA,4,25
446738,GW 6471,619.7,C35H36F3N3O4,"InChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1",CCC(=O)NC[C@H](CC1=CC=C(C=C1)OCCC2=C(OC(=N2)C3=CC=CC=C3)C)N/C(=C\\C(=O)C4=CC=C(C=C4)C(F)(F)F)/C,TYEFSRMOUXWTDN-DYQICHDWSA-N,9,7.9,1,NA,NA,1,1,5,1,NA,68,NA,NA,68,68,340,68,NA,5,9
446835,"5-Nitro-6-ribityl-amino-2,4(1H,3H)-pyrimidinedione",306.23,C9H14N4O8,"InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1",C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)[N+](=O)[O-],KSKGHNZSCSCHEQ-RPDRRWSUSA-N,8,-2.7,1,NA,NA,NA,NA,1,1,NA,65,NA,NA,NA,NA,65,65,NA,3,3
446925,Lycopene,536.9,C40H56,"InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C,OAIJSZIZWZSQBC-GYZMGTAESA-N,13,15.6,52,19,7,18,NA,58,NA,1,2560,935,345,886,NA,2855,NA,49,6,155
446961,"2-[[(2R)-2,3-Bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",783.1,C44H81NO8P,"InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,FVXDQWZBHIXIEJ-LNDKUQBDSA-O,2,12.5,NA,1,NA,NA,NA,1,NA,NA,NA,75,NA,NA,NA,75,NA,NA,2,2
446962,"2-[[(2R)-3-Hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",759.1,C42H81NO8P,"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-/t40-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,JLPULHDHAOZNQI-ZTIMHPMXSA-O,3,13,1,1,NA,NA,NA,1,NA,NA,75,75,NA,NA,NA,75,NA,NA,3,3
447025,Lysinyl,130.19,C6H14N2O,"InChI=1S/C6H14N2O/c7-4-2-1-3-6(8)5-9/h5-6H,1-4,7-8H2/t6-/m0/s1",C(CCN)C[C@@H](C=O)N,YUZOKOFJOOANSW-LURJTMIESA-N,5,-1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
447043,Azithromycin,749,C38H72N2O12,"InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O,MQTOSJVFKKJCRP-BICOPXKESA-N,16,4,10,2,2,3,NA,18,5,NA,422,84,84,127,NA,760,211,NA,6,40
447048,"[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]methyl [hydroxy-[[(2r,3s,4r,5s)-3,4,5-Trihydroxyoxolan-2-Yl]methoxy]phosphoryl] Hydrogen Phosphate",559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N,SRNWOUGRCWSEMX-ZQSHOCFMSA-N,8,-6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
447068,"(4S)-4-Amino-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[(4S,5S,7R)-8-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid",936.1,C44H69N7O15,"InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1",C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,CFIWWTUUSMMDDA-IQRKPKHNSA-N,9,-1,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
447078,"1,2-Distearoyl-sn-glycero-3-phosphoethanolamine",748.1,C41H82NO8P,"InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,LVNGJLRDBYCPGB-LDLOPFEMSA-N,8,12.4,6,NA,NA,2,NA,3,1,NA,336,NA,NA,113,NA,169,56,NA,4,12
447096,alpha-D-Mannose-6-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)OP(=O)(O)O,NBSCHQHZLSJFNQ-PQMKYFCFSA-N,10,-4.2,26,3,1,19,NA,63,1,NA,1413,163,54,1033,NA,3425,54,NA,6,113
447145,Aspartyl adenylate,463.29,C14H18N5O11P,"InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N[C@@H](CC(=O)O)C(=O)O,OFBHPPMPBOJXRT-VWJPMABRSA-N,7,-3.2,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,139,NA,NA,2,3
447196,Iodo-willardiine,325.06,C7H8IN3O4,"InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1",C1=C(C(=O)NC(=O)N1C[C@@H](C(=O)O)N)I,AXXYLTBQIQBTES-BYPYZUCNSA-N,9,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
447212,Asparaginamide,131.13,C4H9N3O2,"InChI=1S/C4H9N3O2/c5-2(4(7)9)1-3(6)8/h2H,1,5H2,(H2,6,8)(H2,7,9)/t2-/m0/s1",C([C@@H](C(=O)N)N)C(=O)N,DSLBDPPHINVUID-REOHCLBHSA-N,6,-1.8,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
447277,Geranylgeranyl diphosphate,450.4,C20H36O7P2,"InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+,20-15+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)C,OINNEUNVOZHBOX-QIRCYJPOSA-N,10,4.4,22,NA,2,1,NA,13,NA,NA,1280,NA,116,58,NA,756,NA,NA,4,38
447342,1-((1R)-1-(Hydroxymethyl)-3-(6-((3-(1-methyl-1H-benzimidazol-2-YL)propanoyl)amino)-1H-indol-1-YL)propyl)-1H-imidazole-4-carboxamide,499.6,C27H29N7O3,"InChI=1S/C27H29N7O3/c1-32-23-5-3-2-4-21(23)31-25(32)8-9-26(36)30-19-7-6-18-10-12-33(24(18)14-19)13-11-20(16-35)34-15-22(27(28)37)29-17-34/h2-7,10,12,14-15,17,20,35H,8-9,11,13,16H2,1H3,(H2,28,37)(H,30,36)/t20-/m1/s1",CN1C2=CC=CC=C2N=C1CCC(=O)NC3=CC4=C(C=C3)C=CN4CC[C@H](CO)N5C=C(N=C5)C(=O)N,MBHAURHGCAJBCN-HXUWFJFHSA-N,8,1.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,145,NA,NA,2,3
447364,4-Hydroxy-3-nitrophenylacetic acid,197.14,C8H7NO5,"InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)",C1=CC(=C(C=C1CC(=O)O)[N+](=O)[O-])O,QBHBHOSRLDPIHG-UHFFFAOYSA-N,7,1.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
447379,"(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-Diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1",C[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-KVXRWBJUSA-N,7,-5.8,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
447444,"[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-HDCXRZRFSA-N,9,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3245,385,NA,6,91
447466,Crotonaldehyde,70.09,C4H6O,"InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+",C/C=C/C=O,MLUCVPSAIODCQM-NSCUHMNNSA-N,13,0.5,3,NA,NA,NA,NA,8,NA,NA,197,NA,NA,NA,NA,526,NA,NA,2,11
447545,Neocarzinostatin chromophore,659.6,C35H33NO12,"InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\\2[C@@H](C=C3/C2=C\\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C6C=C(C=C7C)OC)O)NC)O)O,QZGIWPZCWHMVQL-UIYAJPBUSA-N,10,2,10,NA,1,4,NA,29,2,NA,518,NA,52,207,NA,1502,104,NA,5,46
447573,Fusicoccin,680.8,C36H56O12,"InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1",C[C@@H]1[C@@H]\\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC,KXTYBXCEQOANSX-WYKQKOHHSA-N,10,1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,124,NA,62,NA,NA,2,3
447607,Afegostat,147.17,C6H13NO3,"InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1",C1[C@@H]([C@H]([C@@H](CN1)O)O)CO,QPYJXFZUIJOGNX-HSUXUTPPSA-N,8,-1.5,NA,NA,NA,3,NA,3,NA,1,NA,NA,NA,229,NA,229,NA,76,3,7
447631,"[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",664.4,C21H28N7O14P2,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11+,13+,14+,15+,16+,20+,21+/m0/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-OWXIGJDBSA-O,1,-5.9,4,NA,NA,2,NA,8,NA,NA,284,NA,NA,142,NA,569,NA,NA,3,14
447681,alpha-Tocopherylhydroquinone,448.7,C29H52O3,"InChI=1S/C29H52O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,30-32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C(=C(C(=C1O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)O)C,JOURHZSBLWSODQ-IEOSBIPESA-N,6,9.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
447715,Obeticholic acid,420.6,C26H44O4,"InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1",CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O,ZXERDUOLZKYMJM-ZWECCWDJSA-N,14,5.7,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
447764,Ova peptide (257-264),963.1,C45H74N10O13,"InChI=1S/C45H74N10O13/c1-7-25(5)36(55-44(66)37(26(6)8-2)54-38(60)28(47)23-56)43(65)52-32(22-34(48)57)42(64)51-31(21-27-14-10-9-11-15-27)41(63)50-30(17-18-35(58)59)40(62)49-29(16-12-13-19-46)39(61)53-33(45(67)68)20-24(3)4/h9-11,14-15,24-26,28-33,36-37,56H,7-8,12-13,16-23,46-47H2,1-6H3,(H2,48,57)(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,61)(H,54,60)(H,55,66)(H,58,59)(H,67,68)/t25-,26-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)N,JVJGCCBAOOWGEO-RUTPOYCXSA-N,4,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
447862,"[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",664.4,C21H28N7O14P2,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1",C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-DQQFMEOOSA-O,3,-5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
447865,Epothilone D,491.7,C27H41NO5S,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1",C[C@H]1CCC/C(=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C,XOZIUKBZLSUILX-GIQCAXHBSA-N,11,5,19,NA,NA,1,NA,15,1,NA,1349,NA,NA,71,NA,1065,71,NA,4,36
447884,Stigmatellin a,514.6,C30H42O7,"InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1",C/C=C(\\C)/C=C/C=C/[C@@H]([C@@H](C)[C@H]([C@@H](C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC,UZHDGDDPOPDJGM-CVOZLMQJSA-N,10,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
447905,"3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid",582,C33H31ClF3NO3,"InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)",C1=CC=C(C=C1)C(CN(CCCOC2=CC=CC(=C2)CC(=O)O)CC3=C(C(=CC=C3)C(F)(F)F)Cl)C4=CC=CC=C4,NAXSRXHZFIBFMI-UHFFFAOYSA-N,8,5.9,8,2,NA,2,NA,6,NA,NA,528,132,NA,132,NA,396,NA,NA,4,18
447912,"N-(2,2,2-Trifluoroethyl)-N-{4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl}benzenesulfonamide",481.3,C17H12F9NO3S,"InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2",C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O,SGIWFELWJPNFDH-UHFFFAOYSA-N,9,4.9,28,1,1,4,NA,12,NA,NA,1699,61,61,243,NA,728,NA,NA,5,46
447920,"2,3-Dimethoxy-5-methyl-6-(3-methylbut-2-enyl)benzene-1,4-diol",252.31,C14H20O4,"InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3",CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)C,TVLSKGDBUQMDPR-UHFFFAOYSA-N,7,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
447950,"2[4-Bromo-2-fluorophenyl)methyl]-6-fluorospiro[isoquinoline-4-(1H),3'-pyrrolidine]-1,2',3,5'(2H)-tetrone",449.2,C19H11BrF2N2O4,"InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1",C1C(=O)NC(=O)[C@]12C3=C(C=CC(=C3)F)C(=O)N(C2=O)CC4=C(C=C(C=C4)Br)F,BMHZAHGTGIZZCT-LJQANCHMSA-N,8,2.1,NA,1,1,1,NA,NA,NA,NA,NA,68,68,68,NA,NA,NA,NA,3,3
447966,4-(3-Pyridin-2-YL-1H-pyrazol-4-YL)quinoline,272.3,C17H12N4,"InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)",C1=CC=C2C(=C1)C(=CC=N2)C3=C(NN=C3)C4=CC=CC=N4,IBCXZJCWDGCXQT-UHFFFAOYSA-N,9,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
447994,5-{2-Fluoro-5-[3-(3-hydroxy-2-methoxycarbonyl-phenoxy)-propenyl]-phenyl}-isoxazole-3-carboxylic acid,413.4,C21H16FNO7,"InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+",COC(=O)C1=C(C=CC=C1OC/C=C/C2=CC(=C(C=C2)F)C3=CC(=NO3)C(=O)O)O,QKHWJUMLYAYZFS-ONEGZZNKSA-N,7,4.1,5,1,NA,NA,NA,4,NA,NA,328,66,NA,NA,NA,262,NA,NA,3,10
448002,N-Isobutyl-N-[4-methoxyphenylsulfonyl]glycyl hydroxamic acid,316.38,C13H20N2O5S,"InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)",CC(C)CN(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)OC,JIRXORZYIXSWOB-UHFFFAOYSA-N,8,1.2,NA,NA,NA,2,NA,3,NA,NA,NA,NA,NA,165,NA,248,NA,NA,2,5
448013,Epothilone B,507.7,C27H41NO6S,"InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1",C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C,QXRSDHAAWVKZLJ-PVYNADRNSA-N,13,4.2,2,NA,NA,1,NA,5,NA,NA,125,NA,NA,62,NA,312,NA,NA,3,8
448014,"N-(4-Methoxybenzyl)-N'-(5-nitro-1,3-thiazol-2-YL)urea",308.32,C12H12N4O4S,"InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)",COC1=CC=C(C=C1)CNC(=O)NC2=NC=C(S2)[N+](=O)[O-],YAEMHJKFIIIULI-UHFFFAOYSA-N,9,2.6,19,2,2,4,NA,12,NA,NA,1310,138,138,276,NA,827,NA,NA,5,39
448042,Y-27632 Dihydrochloride,247.34,C14H21N3O,"InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1",C[C@H](C1CCC(CC1)C(=O)NC2=CC=NC=C2)N,IYOZTVGMEWJPKR-VOMCLLRMSA-N,10,0.9,15,3,10,14,NA,38,NA,NA,773,175,516,722,NA,1959,NA,NA,5,80
448043,(S)-2-Methyl-1-[(4-methyl-5-isoquinoline)sulfonyl]-homopiperazine,319.4,C16H21N3O2S,"InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1",C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C,AWDORCFLUJZUQS-ZDUSSCGKSA-N,9,1.7,2,NA,1,6,NA,3,NA,NA,142,NA,78,425,NA,213,NA,NA,4,12
448055,(R)-(-)-Rolipram,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1",COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3,HJORMJIFDVBMOB-LBPRGKRZSA-N,8,2.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
448165,Mannobiose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-PZPXDAEZSA-N,10,-4.7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
448202,"2'-(4-Dimethylaminophenyl)-5-(4-methyl-1-piperazinyl)-2,5'-BI-benzimidazole",451.6,C27H29N7,"InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31)",CN1CCN(CC1)C2=CC3=C(C=C2)N=C(N3)C4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)N(C)C,VMCOQLKKSNQANE-UHFFFAOYSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
448212,Schembl21664183,173.17,C6H11N3O3,"InChI=1S/C6H11N3O3/c7-3-5(11)9-4-6(12)8-1-2-10/h2H,1,3-4,7H2,(H,8,12)(H,9,11)",C(C=O)NC(=O)CNC(=O)CN,RRUCHHPCCXAUEE-UHFFFAOYSA-N,3,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
448222,5'-N-Ethylcarboxamidoadenosine,308.29,C12H16N6O4,"InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1",CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,JADDQZYHOWSFJD-FLNNQWSLSA-N,13,-0.7,5,NA,1,10,1,7,1,NA,289,NA,58,578,58,404,58,NA,6,25
448223,Benzoylecgonine,289.33,C16H19NO4,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O,GVGYEFKIHJTNQZ-RFQIPJPRSA-N,11,-0.3,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
448228,Meevd,621.7,C24H39N5O12S,"InChI=1S/C24H39N5O12S/c1-11(2)19(23(39)28-15(24(40)41)10-18(34)35)29-22(38)14(5-7-17(32)33)27-21(37)13(4-6-16(30)31)26-20(36)12(25)8-9-42-3/h11-15,19H,4-10,25H2,1-3H3,(H,26,36)(H,27,37)(H,28,39)(H,29,38)(H,30,31)(H,32,33)(H,34,35)(H,40,41)/t12-,13-,14-,15-,19-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)N,NANBGKDCGTYCAR-OXMIBSBGSA-N,2,-4.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
448301,"1,1-Dimethyl-prolinium",144.19,C7H14NO2,"InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1",C[N+]1(CCC[C@H]1C(=O)O)C,CMUNUTVVOOHQPW-LURJTMIESA-O,8,0.4,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
448337,(+)-Octopamine,153.18,C8H11NO2,"InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1",C1=CC(=CC=C1[C@@H](CN)O)O,QHGUCRYDKWKLMG-MRVPVSSYSA-N,5,-1.1,1,3,NA,NA,NA,NA,NA,NA,70,209,NA,NA,NA,NA,NA,NA,2,4
448403,5'-Fluoro-5'-deoxyadenosine,269.23,C10H12FN5O3,"InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CF)O)O)N,QPVLKMICBYRPSX-KQYNXXCUSA-N,7,-0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
448437,"(3R,3'R,6S)-4,5-Didehydro-5,6-dihydro-beta,beta-carotene-3,3'-diol",568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-,37-/m0/s1",CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C,KBPHJBAIARWVSC-NSIPBSJQSA-N,8,11,11,1,1,3,NA,20,NA,NA,675,61,61,184,NA,1226,NA,NA,5,36
448438,Violaxanthin,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\\C,SZCBXWMUOPQSOX-WVJDLNGLSA-N,8,9.8,2,NA,NA,NA,NA,2,NA,NA,141,NA,NA,NA,NA,141,NA,NA,2,4
448457,Prostaglandin D2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O)O,BHMBVRSPMRCCGG-OUTUXVNYSA-N,13,2.6,20,4,1,9,NA,29,1,NA,1003,201,50,452,NA,1455,50,NA,6,64
448506,"[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15+,16-,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-SHOKCAFBSA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
448537,Diethylstilbestrol,268.3,C18H20O2,"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+",CC/C(=C(/CC)\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O,RGLYKWWBQGJZGM-ISLYRVAYSA-N,17,5.1,12,NA,1,6,NA,11,2,NA,541,NA,45,270,NA,496,90,NA,5,32
448580,N-Acetyl-L-methionine,191.25,C7H13NO3S,"InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1",CC(=O)N[C@@H](CCSC)C(=O)O,XUYPXLNMDZIRQH-LURJTMIESA-N,12,0.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,71,NA,71,71,NA,3,3
448601,Octreotide,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O,DEQANNDTNATYII-OULOTJBUSA-N,12,1,12,3,NA,5,NA,6,2,NA,512,128,NA,213,NA,256,85,NA,5,28
448653,"1,2-Dioleoyl-sn-glycero-3-phosphocholine(1+)",787.1,C44H85NO8P,"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-/t42-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC,SNKAWJBJQDLSFF-NVKMUCNASA-O,5,13.8,22,NA,2,7,NA,11,NA,NA,1369,NA,124,436,NA,684,NA,NA,4,42
448718,CID 448718,290.27,C10H18N4O6,"InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)N[C@H](CC(=O)O)C(=O)O,KDZOASGQNOPSCU-NTSWFWBYSA-N,4,-4.7,9,1,NA,NA,NA,8,1,NA,528,59,NA,NA,NA,469,59,NA,4,19
448799,Epothilone A,493.7,C26H39NO6S,"InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1",C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C,HESCAJZNRMSMJG-KKQRBIROSA-N,11,4,5,NA,NA,1,NA,4,NA,NA,313,NA,NA,63,NA,251,NA,NA,3,10
448812,Eptifibatide,832,C35H49N11O9S2,"InChI=1S/C35H49N11O9S2/c36-30(51)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-35(37)38)31(52)41-17-28(48)43-23(15-29(49)50)32(53)44-24(14-19-16-40-21-7-2-1-6-20(19)21)34(55)46-12-5-9-26(46)33(54)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,51)(H,41,52)(H,42,47)(H,43,48)(H,44,53)(H,45,54)(H,49,50)(H4,37,38,39)/t22-,23-,24-,25-,26-/m0/s1",C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N,CZKPOZZJODAYPZ-LROMGURASA-N,14,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,1,1
448836,N-(1-Carboxy-3-phenylpropyl)phenylalanyl-alpha-asparagine,441.5,C23H27N3O6,"InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18-,19-/m0/s1",C1=CC=C(C=C1)CC[C@@H](C(=O)O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)N,FOJUHLDAXGNCIP-FHWLQOOXSA-N,4,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
448838,alpha-delta4-UA(2S)-(1->4)-alpha-D-GlcpNS,497.4,C12H19NO16S2,"InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1",C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O)CO)C(=O)O,GSYQGRODWXMUOO-GYBHJADLSA-N,3,-4.9,1,NA,NA,NA,NA,2,NA,NA,66,NA,NA,NA,NA,132,NA,NA,2,3
448912,"4-(7-Butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)phenol",267.33,C16H17N3O,"InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)",CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)O,PRIGRJPRGZCFAS-UHFFFAOYSA-N,8,3.5,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
448926,N-[(Aminooxy)carbonyl]aniline,152.15,C7H8N2O2,"InChI=1S/C7H8N2O2/c8-11-7(10)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10)",C1=CC=C(C=C1)NC(=O)ON,YQHOHPOCZUAUKP-UHFFFAOYSA-N,5,1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
448949,6-Bromoindirubin-3'-oxime,356.17,C16H10BrN3O2,"InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18-19,21H",C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O,SAQUSDSPQYQNBG-UHFFFAOYSA-N,9,3.9,6,1,NA,2,NA,11,NA,NA,425,71,NA,142,NA,779,NA,NA,4,20
448991,Purvalanol B,432.9,C20H25ClN6O3,"InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1",CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl,ZKDXRFMOHZVXSG-HNNXBMFYSA-N,8,3.8,3,NA,NA,NA,NA,3,NA,NA,236,NA,NA,NA,NA,236,NA,NA,2,6
449014,"1-[(3R,4S)-1-(2,3-Dichlorophenyl)-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide",342.2,C15H17Cl2N3O2,"InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1",C[C@@H]([C@@H](CCC1=C(C(=CC=C1)Cl)Cl)N2C=C(N=C2)C(=O)N)O,HCJYSIGJDKNVRU-TVQRCGJNSA-N,8,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
449021,N-(4-{2-[(3-Chlorobenzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide,369.9,C20H20ClN3S,"InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)",C1=CC(=CC(=C1)Cl)CNCCC2=CC=C(C=C2)N=C(C3=CC=CS3)N,ZZVGLDBDDYESAB-UHFFFAOYSA-N,8,4.6,1,NA,1,1,NA,1,NA,NA,96,NA,96,96,NA,96,NA,NA,4,4
449035,Niraxostat,299.32,C16H17N3O3,"InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)",CC(C)(C)COC1=C(C=C(C=C1)N2C=C(C=N2)C(=O)O)C#N,AETHRPHBGJAIBT-UHFFFAOYSA-N,8,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
449054,RepSox,287.32,C17H13N5,"InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)",CC1=NC(=CC=C1)C2=C(C=NN2)C3=NC4=C(C=C3)N=CC=C4,LBPKYPYHDKKRFS-UHFFFAOYSA-N,9,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
449069,"5,9-Methanocycloocta[b]pyridin-2(1H)-one, 5-amino-11-ethylidene-5,6,9,10-tetrahydro-7-methyl-, (5R,9R,11E)-",242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m0/s1",CC=C1[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-ZUZCIYMTSA-N,9,0,250,44,NA,2,NA,41,NA,1,15467,2722,NA,124,NA,2537,NA,62,5,338
449093,trans-Zeatin,219.24,C10H13N5O,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+",C/C(=C\\CNC1=NC=NC2=C1NC=N2)/CO,UZKQTCBAMSWPJD-FARCUNLSSA-N,14,0.7,2,1,NA,NA,NA,NA,NA,NA,127,64,NA,NA,NA,NA,NA,NA,2,3
449094,Cyclo(his-pro),234.25,C11H14N4O2,"InChI=1S/C11H14N4O2/c16-10-9-2-1-3-15(9)11(17)8(14-10)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,16)/t8-,9-/m0/s1",C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3,NAKUGCPAQTUSBE-IUCAKERBSA-N,9,-0.4,1,NA,NA,2,NA,6,NA,NA,80,NA,NA,160,NA,480,NA,NA,3,9
449105,"(4R,5S)-2,3,4,5-Tetrahydroxy-6-tridecanoyloxyhexanoic acid",392.5,C19H36O8,"InChI=1S/C19H36O8/c1-2-3-4-5-6-7-8-9-10-11-12-15(21)27-13-14(20)16(22)17(23)18(24)19(25)26/h14,16-18,20,22-24H,2-13H2,1H3,(H,25,26)/t14-,16+,17?,18?/m0/s1",CCCCCCCCCCCCC(=O)OC[C@@H]([C@H](C(C(C(=O)O)O)O)O)O,LFVPYSNVLRQFJY-VFPGXZCRSA-N,3,2.9,7,4,1,3,NA,11,1,NA,372,212,53,159,NA,584,53,NA,6,27
449135,5'-O-Monophosphoryladenylyl(2'->5')adenylyl(2'->5')adenosine,1005.6,C30H38N15O19P3,"InChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O)O)O)O)O)N,SIIZPVYVXNXXQG-UQTMIEBXSA-N,10,-8.7,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,NA,NA,NA,2,2
449171,Alitretinoin,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+",CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C,SHGAZHPCJJPHSC-ZVCIMWCZSA-N,16,6.3,9,1,NA,1,NA,12,NA,NA,495,55,NA,55,NA,660,NA,NA,4,23
449186,Octanoyl-L-carnitine,288.4,C15H30NO4,"InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m1/s1",CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,CXTATJFJDMJMIY-CYBMUJFWSA-O,5,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
449193,Roflumilast,403.2,C17H14Cl2F2N2O3,"InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)",C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F,MNDBXUUTURYVHR-UHFFFAOYSA-N,15,4.6,12,1,3,3,NA,6,NA,NA,713,59,178,178,NA,356,NA,NA,5,25
449209,"(2S,3R)-3-(4-Hydroxyphenyl)-2-(4-{[(2R)-2-pyrrolidin-1-ylpropyl]oxy}phenyl)-2,3-dihydro-1,4-benzoxathiin-6-OL",463.6,C27H29NO4S,"InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1",C[C@H](COC1=CC=C(C=C1)[C@H]2[C@H](SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5,UZOOIPXOYYJULJ-BLIZRMSTSA-N,8,5.5,9,1,NA,3,NA,9,NA,NA,602,67,NA,201,NA,602,NA,NA,4,22
449215,L-Cycloserine,102.09,C3H6N2O2,"InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1",C1[C@@H](C(=O)NO1)N,DYDCUQKUCUHJBH-REOHCLBHSA-N,10,-1.5,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,290,NA,NA,1,4
449241,N-(2-(4-Bromocinnamylamino)ethyl)-5-isoquinolinesulfonamide,446.4,C20H20BrN3O2S,"InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+",C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)Br,ZKZXNDJNWUTGDK-NSCUHMNNSA-N,10,3.5,13,3,NA,5,NA,17,NA,NA,732,169,NA,281,NA,957,NA,NA,4,38
449293,Tropine,141.21,C8H15NO,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8?",CN1[C@@H]2CC[C@H]1CC(C2)O,CYHOMWAPJJPNMW-DHBOJHSNSA-N,11,0.8,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
449381,Oseltamivir acid,284.35,C14H24N2O4,"InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1",CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O,NENPYTRHICXVCS-YNEHKIRRSA-N,12,-1.9,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,64,NA,64,64,NA,3,3
449459,4-Hydroxytamoxifen,387.5,C26H29NO2,"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-",CC/C(=C(\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3,TXUZVZSFRXZGTL-QPLCGJKRSA-N,12,6.8,5,NA,1,3,NA,8,NA,NA,272,NA,54,163,NA,436,NA,NA,4,17
449488,Imidazolidine,72.11,C3H8N2,"InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2",C1CNCN1,WRYCSMQKUKOKBP-UHFFFAOYSA-N,5,-0.8,1,NA,NA,1,NA,2,NA,NA,72,NA,NA,72,NA,144,NA,NA,3,4
449642,5-(123I)Iodo-3-(2(S)-azetidinylmethoxy)pyridine,286.1,C9H11IN2O,"InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1/i10-4",C1CN[C@@H]1COC2=CC(=CN=C2)[123I],RKVRGRXOYDTUEY-GBVUCJOHSA-N,3,1.2,8,3,NA,4,NA,1,NA,3,658,247,NA,329,NA,82,NA,247,5,19
449645,N-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylcyclohexanecarboxamide,421.6,C25H34N4O2,"InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)28-18-15-27(16-19-28)17-20-29(24-13-7-8-14-26-24)25(30)21-9-3-2-4-10-21/h5-8,11-14,21H,2-4,9-10,15-20H2,1H3/i25-1",COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)[11C](=O)C4CCCCC4,SBPRIAGPYFYCRT-FNNGWQQSSA-N,7,4.2,NA,1,NA,2,NA,NA,NA,NA,NA,78,NA,156,NA,NA,NA,NA,2,3
449646,Mppf F-18,433.5,C25H27FN4O2,"InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3/i26-1",COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)[18F],YJZYDPRMWYWYCG-KPVNRNJOSA-N,7,3.9,1,1,NA,1,NA,1,NA,NA,82,82,NA,82,NA,82,NA,NA,4,4
449667,Methyl 3-(4-chlorophenyl)-8-(2-fluoranylethyl)-8-azabicyclo[3.2.1]octane-4-carboxylate,324.8,C17H21ClFNO2,"InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3/i19-1",COC(=O)C1C2CCC(N2CC[18F])CC1C3=CC=C(C=C3)Cl,YYXOKPOCUHEGJE-AWDFDDCISA-N,3,3.6,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
449673,Fluorocholine F-18,121.16,C5H13FNO,"InChI=1S/C5H13FNO/c1-7(2,5-6)3-4-8/h8H,3-5H2,1-2H3/q+1/i6-1",C[N+](C)(CCO)C[18F],PBVFROWIWWGIFK-KWCOIAHCSA-N,6,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
449688,Choline C-11,103.17,C5H14NO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1-1",C[N+](C)([11CH3])CCO,OEYIOHPDSNJKLS-BJUDXGSMSA-N,8,-0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,135,NA,NA,1,2
449698,"Carfentanil, C-11",393.5,C24H30N2O3,"InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3/i2-1",CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)O[11CH3],YDSDEBIZUNNPOB-JVVVGQRLSA-N,11,3.8,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
449752,Flumazenil C-11,302.29,C15H14FN3O3,"InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3/i2-1",CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)[11CH3],OFBIFZUFASYYRE-JVVVGQRLSA-N,5,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
449759,Mespiperone (11C),408.5,C24H28FN3O2,"InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3/i1-1",[11CH3]N1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4,QHJLPOSPWKZACG-BJUDXGSMSA-N,6,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
449762,Fallypride F-18,363.5,C20H29FN2O3,"InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1/i21-1",COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCC[18F],OABRYNHZQBZDMG-DLGGVWGKSA-N,6,3.3,3,1,1,6,NA,1,NA,NA,225,75,75,449,NA,75,NA,NA,5,12
449812,[18F]FP-Tztp,272.4,C11H16FN3S2,"InChI=1S/C11H16FN3S2/c1-15-6-2-4-9(8-15)10-11(14-17-13-10)16-7-3-5-12/h4H,2-3,5-8H2,1H3/i12-1",CN1CCC=C(C1)C2=NSN=C2SCCC[18F],NQKPPQNBFQLLIZ-DWSYCVKZSA-N,6,2.2,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
449902,"2-[[(2R,3S)-3-(4-Chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl-(2-sulfanylethyl)amino]-N-(2-sulfanylethyl)acetamide",442.1,C21H32ClN3OS2,"InChI=1S/C21H32ClN3OS2/c1-24-17-6-7-20(24)19(18(12-17)15-2-4-16(22)5-3-15)13-25(9-11-28)14-21(26)23-8-10-27/h2-5,17-20,27-28H,6-14H2,1H3,(H,23,26)/t17?,18-,19+,20?/m1/s1",CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)CN(CCS)CC(=O)NCCS,GOKCNKJDALIAQX-KAXARAQCSA-N,0,3.6,NA,NA,NA,17,NA,6,5,NA,NA,NA,NA,1317,NA,465,387,NA,3,28
449975,Unii-C2T43flg0U,326.8,C19H18ClNO2,"InChI=1S/C19H18ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,6,8-10,16,22H,5,7,11H2,1H3/t16-/m1/s1/i1-1",[11CH3]N1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl,RUSANBIFMAXXSJ-XNJXNPSASA-N,3,4.4,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,NA,NA,2,2
450112,6-Fluorodopamine F-18,170.17,C8H10FNO2,"InChI=1S/C8H10FNO2/c9-6-4-8(12)7(11)3-5(6)1-2-10/h3-4,11-12H,1-2,10H2/i9-1",C1=C(C(=CC(=C1O)O)[18F])CCN,WPKXGJXEAGYSBQ-RVRFMXCPSA-N,6,0.6,NA,NA,NA,9,NA,3,4,NA,NA,NA,NA,697,NA,232,310,NA,3,16
450173,Fluoromisonidazole F-18,188.15,C6H8FN3O3,"InChI=1S/C6H8FN3O3/c7-3-5(11)4-9-2-1-8-6(9)10(12)13/h1-2,5,11H,3-4H2/i7-1",C1=CN(C(=N1)[N+](=O)[O-])CC(C[18F])O,HIIJZYSUEJYLMX-JZRMKITLSA-N,8,-0.5,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
450174,4-[18F]Fluoro-L-m-tyrosine,198.18,C9H10FNO3,"InChI=1S/C9H10FNO3/c10-6-2-1-5(4-8(6)12)3-7(11)9(13)14/h1-2,4,7,12H,3,11H2,(H,13,14)/t7-/m0/s1/i10-1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)[18F],MJDXVMZMAJGVLY-GBSHIBCGSA-N,2,-2.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
450268,3-Hydroxyhippuric acid,195.17,C9H9NO4,"InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)",C1=CC(=CC(=C1)O)C(=O)NCC(=O)O,XDOFWFNMYJRHEW-UHFFFAOYSA-N,10,0,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
450349,Acetic acid C-11,59.053,C2H4O2,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/i2-1",C[11C](=O)O,QTBSBXVTEAMEQO-JVVVGQRLSA-N,5,-0.2,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
450361,Unii-qfj3fuu4JH,156.21,C8H15NO2,"InChI=1S/C8H15NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h8H,3-6H2,1-2H3/i2-1",CC(=O)OC1CCN(CC1)[11CH3],RWPYOAUYOSFJQV-JVVVGQRLSA-N,6,0.7,10,4,NA,3,NA,4,NA,3,847,339,NA,254,NA,339,NA,254,5,24
450460,"(2R,3R)-5-Iodanyl-3-(4-phenylpiperidin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol",429.3,C21H24INO,"InChI=1S/C21H24INO/c22-19-8-4-7-17-13-21(24)20(14-18(17)19)23-11-9-16(10-12-23)15-5-2-1-3-6-15/h1-8,16,20-21,24H,9-14H2/t20-,21-/m1/s1/i22-4",C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=C(C[C@H]3O)C=CC=C4[123I],FHYAUNJNVMGZQN-YKBXEZAISA-N,3,4.6,3,2,NA,1,NA,2,NA,NA,258,172,NA,86,NA,172,NA,NA,4,8
450473,"(2R,3R,4R,5S,6R)-2,3,4,5,6,7-Hexahydroxyheptanoic acid",226.18,C7H14O8,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3+,4-,5-,6-/m1/s1",C([C@H]([C@@H]([C@H]([C@H]([C@H](C(=O)O)O)O)O)O)O)O,KWMLJOLKUYYJFJ-AIECOIEWSA-N,6,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
450503,Fludeoxyglucose F18,181.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1/i7-1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[18F])O)O)O,ZCXUVYAZINUVJD-AHXZWLDOSA-N,8,-1.6,196,123,9,40,2,97,27,18,9130,5730,419,1863,93,4518,1258,838,8,512
450653,[11C]Acetoacetate,101.09,C4H6O3,"InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/i4-1",CC(=O)C[11C](=O)O,WDJHALXBUFZDSR-NUTRPMROSA-N,3,-0.4,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
450784,[11C]Mhed,180.23,C10H15NO2,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-4-3-5-9(12)6-8/h3-7,10-13H,1-2H3/i2-1",CC(C(C1=CC(=CC=C1)O)O)N[11CH3],KEEFJRKWMCQJLN-JVVVGQRLSA-N,4,0.6,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,79,NA,79,79,NA,3,3
450825,1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide C-11,351.9,C21H21ClN2O,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/i3-1",CCC(C)N([11CH3])C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl,RAVIZVQZGXBOQO-KTXUZGJCSA-N,7,5.5,12,7,3,4,NA,13,NA,2,889,518,222,296,NA,963,NA,148,6,41
450860,"2-Fluoro-3-(2S-azetidinylmethoxy)pyridine, F-18",181.2,C9H11FN2O,"InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1/i10-1",C1CN[C@@H]1COC2=C(N=CC=C2)[18F],GVOOYVOZPRROMP-GBSHIBCGSA-N,8,1,6,NA,NA,2,NA,2,NA,1,531,NA,NA,177,NA,177,NA,89,4,11
450864,5-[[(2S)-Azetidin-2-yl]methoxy]-2-fluoranylpyridine,181.2,C9H11FN2O,"InChI=1S/C9H11FN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1/i10-1",C1CN[C@@H]1COC2=CN=C(C=C2)[18F],KOWNLBVWKTXJRF-GBSHIBCGSA-N,4,1,2,NA,NA,1,NA,1,NA,NA,186,NA,NA,93,NA,93,NA,NA,3,4
450888,"8-Chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol",286.78,C17H18ClNO,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/i1-1",[11CH3]N1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl,GOTMKOSCLKVOGG-BJUDXGSMSA-N,3,4,NA,NA,4,2,NA,1,1,NA,NA,NA,328,164,NA,82,82,NA,4,8
451195,Fluorodeoxyglucose F 18,181.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/i7-1",C(C1C(C(C(C(O1)O)[18F])O)O)O,ZCXUVYAZINUVJD-JZRMKITLSA-N,5,-1.6,5,2,NA,1,NA,3,NA,NA,379,152,NA,76,NA,227,NA,NA,4,11
451239,Unii-3FJ0W0OM4B,140.94,CH3I,InChI=1S/CH3I/c1-2/h1H3/i1-1,[11CH3]I,INQOMBQAUSQDDS-BJUDXGSMSA-N,4,1.5,2,NA,1,NA,NA,4,1,NA,155,NA,77,NA,NA,310,77,NA,4,8
451353,"(2,5-Dioxopyrrolidin-1-yl) 4-fluoranylbenzoate",236.19,C11H8FNO4,"InChI=1S/C11H8FNO4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2/i12-1",C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)[18F],LSSQMISUDUUZCC-DWSYCVKZSA-N,4,1,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
451450,"6-Methyl-2',3'-dideoxyadenosine",249.27,C11H15N5O2,"InChI=1S/C11H15N5O2/c1-12-10-9-11(14-5-13-10)16(6-15-9)8-3-2-7(4-17)18-8/h5-8,17H,2-4H2,1H3,(H,12,13,14)/t7-,8+/m0/s1",CNC1=C2C(=NC=N1)N(C=N2)[C@H]3CC[C@H](O3)CO,ODPGJSIBNBRBDT-JGVFFNPUSA-N,5,-0.8,NA,NA,NA,5,NA,3,1,NA,NA,NA,NA,416,NA,249,83,NA,3,9
451489,Sulfolithocholic acid,456.6,C24H40O6S,"InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C,AXDXVEYHEODSPN-HVATVPOCSA-N,10,5.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
451668,Decitabine,228.21,C8H12N4O4,"InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O,XAUDJQYHKZQPEU-KVQBGUIXSA-N,14,-1.2,17,2,2,3,NA,9,NA,NA,763,90,90,135,NA,404,NA,NA,5,33
451674,Triterpenoid,552.8,C30H48O7S,"InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)COS(=O)(=O)O)O,XBZYWSMVVKYHQN-MYPRUECHSA-N,6,5.9,25,4,2,10,NA,29,1,NA,1306,209,105,523,NA,1515,52,NA,6,71
451705,"9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one, 2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-11-(methylamino)-, (9S,10R,11R,13R)-",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m0/s1",C[C@]12[C@H]([C@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-HMWZOHBLSA-N,10,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
451714,Muramyl Dipeptide,492.5,C19H32N4O11,"InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1",C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,BSOQXXWZTUDTEL-ZUYCGGNHSA-N,8,-3.7,4,NA,NA,2,NA,5,NA,NA,216,NA,NA,108,NA,270,NA,NA,3,11
451741,"(3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-Ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1",CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H](C(C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-QPJULDDXSA-N,12,4.2,19,NA,1,2,NA,9,1,NA,985,NA,52,104,NA,467,52,NA,5,32
451880,"4-Pyrimidinamine, 2-methoxy-6-((4-methoxyphenyl)methyl)-",245.28,C13H15N3O2,"InChI=1S/C13H15N3O2/c1-17-11-5-3-9(4-6-11)7-10-8-12(14)16-13(15-10)18-2/h3-6,8H,7H2,1-2H3,(H2,14,15,16)",COC1=CC=C(C=C1)CC2=CC(=NC(=N2)OC)N,XQSBWVVYASKPKQ-UHFFFAOYSA-N,4,2.1,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
451931,"Phosphonic acid, ((2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)ethoxy)methyl)-",264.17,C8H13N2O6P,"InChI=1S/C8H13N2O6P/c1-6-4-10(8(12)9-7(6)11)2-3-16-5-17(13,14)15/h4H,2-3,5H2,1H3,(H,9,11,12)(H2,13,14,15)",CC1=CN(C(=O)NC1=O)CCOCP(=O)(O)O,RCQMOSJJIVCPJO-UHFFFAOYSA-N,7,-2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
451991,"1,4-Dideoxy-1,4-imino-d-arabinitol",133.15,C5H11NO3,"InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1",C1[C@H]([C@@H]([C@H](N1)CO)O)O,OQEBIHBLFRADNM-UOWFLXDJSA-N,9,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
452191,(+)-Arteannuin,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C,BLUAFEHZUWYNDE-DCJAHCNHSA-N,11,2.8,16,5,1,2,NA,17,NA,NA,723,226,45,90,NA,768,NA,NA,5,41
452240,"2-[(4R,5S,7R,8R,11R,12S,13S,21S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24+,30+,31-,33+,34-,41+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-JHSYUSIXSA-N,5,0.7,2,NA,NA,NA,NA,2,NA,NA,153,NA,NA,NA,NA,153,NA,NA,2,4
452306,Pantethine,554.7,C22H42N4O8S2,"InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O,DJWYOLJPSHDSAL-ROUUACIJSA-N,11,-2.2,4,NA,2,5,NA,12,NA,NA,277,NA,138,346,NA,830,NA,NA,4,23
452543,"Phorbol-12,13-didecanoate",672.9,C40H64O8,"InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38-,39-,40-/m1/s1",CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCCCCCC)O)C,DGOSGFYDFDYMCW-MWRBZVGOSA-N,10,8.5,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
452544,"4alpha-Phorbol 12,13-didecanoate",672.9,C40H64O8,"InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34-,36-,38+,39-,40-/m1/s1",CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCCCCCCCC)O)C,DGOSGFYDFDYMCW-OEFRVDPMSA-N,9,8.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,129,NA,NA,1,2
452545,"Phorbol-12,13-dibutyrate",504.6,C28H40O8,"InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26+,27-,28-/m1/s1",CCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C,BQJRUJTZSGYBEZ-NQGQECDZSA-N,8,2,8,2,NA,NA,NA,1,NA,NA,523,131,NA,NA,NA,65,NA,NA,3,11
452548,Teniposide,656.7,C32H32O13S,"InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1",COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O,NRUKOCRGYNPUPR-QBPJDGROSA-N,15,1.2,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,1,3
452627,2-[Hydroxy-(2-methoxy-3-octadecylsulfanylpropoxy)phosphoryl]oxyethyl-trimethylazanium,540.8,C27H59NO5PS,"InChI=1S/C27H58NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-35-26-27(31-5)25-33-34(29,30)32-23-22-28(2,3)4/h27H,6-26H2,1-5H3/p+1",CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OCC[N+](C)(C)C)OC,MRBWTOADIJUJQN-UHFFFAOYSA-O,1,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
452642,2-Hexadecoxyethyl-(2-hydroxyethyl)-dimethyl-ammonium,358.6,C22H48NO2,"InChI=1S/C22H48NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22-19-23(2,3)18-20-24/h24H,4-22H2,1-3H3/q+1",CCCCCCCCCCCCCCCCOCC[N+](C)(C)CCO,OLJCTSXIXRYDJG-UHFFFAOYSA-N,1,7.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
452706,"5-Chlorosulfonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid",626.2,C31H30ClN2O6S2,"InChI=1S/C31H29ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17H,1-8,11-14H2/p+1",C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)S(=O)(=O)Cl)S(=O)(=O)O)CCC7,MPLHNVLQVRSVEE-UHFFFAOYSA-O,1,3.5,4,1,NA,2,NA,2,NA,NA,248,62,NA,124,NA,124,NA,NA,4,9
452707,"1,3,6-Tri-O-galloyl-beta-D-glucose",636.5,C27H24O18,"InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O,RNKMOGIPOMVCHO-SJMVAQJGSA-N,9,0.4,2,NA,NA,NA,NA,2,NA,NA,141,NA,NA,NA,NA,141,NA,NA,2,4
452855,Trachelogenin,388.4,C21H24O7,"InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21-/m0/s1",COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)OC,YFVZKLQNMNKWSB-BTYIYWSLSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
452938,"Glycine, L-g-glutamyl-L-cysteinyl-, 3-methyl ester",321.35,C11H19N3O6S,"InChI=1S/C11H19N3O6S/c1-20-9(16)4-13-10(17)7(5-21)14-8(15)3-2-6(12)11(18)19/h6-7,21H,2-5,12H2,1H3,(H,13,17)(H,14,15)(H,18,19)/t6-,7-/m0/s1",COC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N,GZFOMNDCXQBAAX-BQBZGAKWSA-N,5,-4.2,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,236,NA,NA,1,3
452975,Steroidal alkaloid,1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48-,49-,50-/m0/s1",C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-AZBBVAELSA-N,10,-0.7,2,1,NA,NA,NA,4,NA,NA,131,65,NA,NA,NA,261,NA,NA,3,7
452977,"[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate",303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13+,14+,15-,16+/m1/s1",CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-YXPYLGEYSA-N,12,0.9,835,303,12,68,7,248,28,6,38421,13942,552,3129,322,11411,1288,276,8,1507
453214,15-Demethyl plumieride,456.4,C20H24O12,"InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,XFIOZCMKPNZOII-RJMCEWFISA-N,4,-1.6,28,5,NA,9,NA,24,1,NA,1648,294,NA,530,NA,1413,59,NA,5,67
453565,1-((2-Hydroxyethoxy)methyl)uracil,186.17,C7H10N2O4,"InChI=1S/C7H10N2O4/c10-3-4-13-5-9-2-1-6(11)8-7(9)12/h1-2,10H,3-5H2,(H,8,11,12)",C1=CN(C(=O)NC1=O)COCCO,YDYOYUPJKSJCMF-UHFFFAOYSA-N,5,-1.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,2,2
453619,N-Sulfo-D-glucosamine,259.24,C6H13NO8S,"InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/t2-,3-,4-,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O)O,PRDZVHCOEWJPOB-IVMDWMLBSA-N,4,-2.4,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
453620,D-Glucosamine-6-sulfate,259.24,C6H13NO8S,"InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)",C(C1C(C(C(C(O1)O)N)O)O)OS(=O)(=O)O,MTDHILKWIRSIHB-UHFFFAOYSA-N,1,-6.1,3,NA,NA,NA,NA,6,NA,NA,188,NA,NA,NA,NA,376,NA,NA,2,9
453844,3'-O-(t-Butyldimethylsilyl)thymidine,356.49,C16H28N2O5Si,"InChI=1S/C16H28N2O5Si/c1-10-8-18(15(21)17-14(10)20)13-7-11(12(9-19)22-13)23-24(5,6)16(2,3)4/h8,11-13,19H,7,9H2,1-6H3,(H,17,20,21)/t11-,12+,13+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O[Si](C)(C)C(C)(C)C,QAPSNMNOIOSXSQ-YNEHKIRRSA-N,6,NULL,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
454061,13-Oxotetradecanoic acid,242.35,C14H26O3,"InChI=1S/C14H26O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h2-12H2,1H3,(H,16,17)",CC(=O)CCCCCCCCCCCC(=O)O,YPWBYMBZGDPMOZ-UHFFFAOYSA-N,5,3.1,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
454202,Unii-58HV29I28S,537.6,C32H31N3O5,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32+/m0/s1",CCCCCCOC(=O)[C@@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O,ZHEHVZXPFVXKEY-RUAOOFDTSA-N,8,5.1,7,1,NA,2,NA,5,NA,NA,439,63,NA,125,NA,314,NA,NA,4,15
454216,Valrubicin,723.6,C34H36F3NO13,"InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14-,17-,19-,22-,27+,33-/m0/s1",CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O,ZOCKGBMQLCSHFP-KQRAQHLDSA-N,15,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
454217,Prostratin,390.5,C22H30O6,"InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1",C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C,BOJKFRKNLSCGHY-HXGSDTCMSA-N,9,0.7,2,NA,NA,1,NA,1,NA,NA,139,NA,NA,69,NA,69,NA,NA,3,4
454239,"(2S,3R,4S,4Ar,11bR)-2,3,4-trihydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one",293.27,C14H15NO6,"InChI=1S/C14H15NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h2-3,6,8,11-13,16-18H,1,4H2,(H,15,19)/t6-,8+,11-,12-,13+/m1/s1",C1[C@H]2[C@H]([C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C3=CC4=C(C=C23)OCO4,KKAHUDOWKGIGAA-IAWGOJCDSA-N,7,-0.8,3,NA,NA,NA,NA,1,NA,NA,258,NA,NA,NA,NA,86,NA,NA,2,4
454474,"[1,3,7-Trimethyl-22-(3-methyl-2-propan-2-ylbut-2-enyl)-9-sulfooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] hydrogen sulfate",662.9,C31H50O11S2,"InChI=1S/C31H50O11S2/c1-16(2)20(17(3)4)13-26-31(7)27-24(38-28(39-26)40-31)14-22-19-9-8-18-12-23(41-43(32,33)34)25(42-44(35,36)37)15-30(18,6)21(19)10-11-29(22,27)5/h16,18-19,21-28H,8-15H2,1-7H3,(H,32,33,34)(H,35,36,37)",CC(C)C(=C(C)C)CC1C2(C3C(CC4C3(CCC5C4CCC6C5(CC(C(C6)OS(=O)(=O)O)OS(=O)(=O)O)C)C)OC(O1)O2)C,ZPQDVOKIOAQODN-UHFFFAOYSA-N,0,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
454714,Anolignan C,284.3,C18H20O3,"InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17+,18-",C[C@@H]1[C@@H]([C@@H](O[C@@H]1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C,PIBJADPEZQHMQS-KZBLUPIWSA-N,3,3.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
454844,3-Benzenesulfonyl-5-chloroindole-2-carboxamide,334.8,C15H11ClN2O3S,"InChI=1S/C15H11ClN2O3S/c16-9-6-7-12-11(8-9)14(13(18-12)15(17)19)22(20,21)10-4-2-1-3-5-10/h1-8,18H,(H2,17,19)",C1=CC=C(C=C1)S(=O)(=O)C2=C(NC3=C2C=C(C=C3)Cl)C(=O)N,KHJNUJLYIHQWQI-UHFFFAOYSA-N,8,2.7,2,3,NA,1,NA,NA,NA,NA,147,220,NA,73,NA,NA,NA,NA,3,6
454892,"3,9-Dimethoxypterocarpan",284.31,C17H16O4,"InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3",COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC,VPGIGLKLCFOWDN-UHFFFAOYSA-N,6,2.9,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
455672,Gly-Pro-Gly-Arg-Ala-Phe,603.7,C27H41N9O7,"InChI=1S/C27H41N9O7/c1-16(23(39)35-19(26(42)43)13-17-7-3-2-4-8-17)33-24(40)18(9-5-11-31-27(29)30)34-21(37)15-32-25(41)20-10-6-12-36(20)22(38)14-28/h2-4,7-8,16,18-20H,5-6,9-15,28H2,1H3,(H,32,41)(H,33,40)(H,34,37)(H,35,39)(H,42,43)(H4,29,30,31)/t16-,18-,19-,20-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CN,BRENMGSWNOZDLU-LEAZDLGRSA-N,4,-4.4,NA,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,NA,NA,1,2
455733,"(2S,5S)-5-(Hydroxymethyl)-1-methyl-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one",262.35,C15H22N2O2,"InChI=1S/C15H22N2O2/c1-10(2)14-15(19)16-12(9-18)8-11-6-4-5-7-13(11)17(14)3/h4-7,10,12,14,18H,8-9H2,1-3H3,(H,16,19)/t12-,14-/m0/s1",CC(C)[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2N1C)CO,OBEJTRHPRSRHSZ-JSGCOSHPSA-N,6,2.2,2,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,89,NA,NA,2,3
456190,Zhengguangmycin A2,1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-QRQYLRPSSA-O,12,-7.5,5,1,1,1,NA,17,1,NA,195,39,39,39,NA,664,39,NA,6,26
456201,"(2R,4S)-Ketoconazole",531.4,C26H28Cl2N4O4,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1",CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,XMAYWYJOQHXEEK-OZXSUGGESA-N,15,4.3,12,5,NA,12,1,6,2,NA,545,227,NA,545,45,272,91,NA,6,38
456309,(+)-Mefloquine,378.31,C17H16F6N2O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1",C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,XEEQGYMUWCZPDN-SWLSCSKDSA-N,15,3.6,2,5,NA,2,NA,7,2,NA,101,252,NA,101,NA,353,101,NA,5,18
456389,Diclazuril,407.6,C17H9Cl3N4O2,"InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)",C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,ZSZFUDFOPOMEET-UHFFFAOYSA-N,13,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
456390,Halofuginone,414.7,C16H17BrClN3O3,"InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14-,15+/m1/s1",C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O,LVASCWIMLIKXLA-CABCVRRESA-N,13,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
456408,Dihydroqinghaosu methyl ether,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)OC)C,SXYIRMFQILZOAM-GXTLMGRASA-N,11,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
456410,Dihydroartemisinin,284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14?,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)O)C,BJDCWCLMFKKGEE-KXTPALSWSA-N,13,2.5,4,NA,2,1,NA,7,NA,NA,219,NA,109,55,NA,383,NA,NA,4,14
456427,Benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate,362.5,C20H30N2O4,"InChI=1S/C20H30N2O4/c1-14(2)10-17(12-23)21-19(24)18(11-15(3)4)22-20(25)26-13-16-8-6-5-7-9-16/h5-9,12,14-15,17-18H,10-11,13H2,1-4H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1",CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1,YURCDSVPGYKHDQ-ROUUACIJSA-N,6,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
457193,Dactinomycin,1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,RJURFGZVJUQBHK-IIXSONLDSA-N,16,3.8,17,1,3,11,NA,36,2,NA,727,43,128,471,NA,1541,86,NA,6,70
457801,Clionasterol,414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,KZJWDPNRJALLNS-FBZNIEFRSA-N,8,9.3,24,8,1,6,NA,18,2,NA,1281,427,53,320,NA,961,107,NA,6,59
457806,"(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-QJBIFVCTSA-N,3,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
457831,Aureolic acid,1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-BGLFSJPPSA-N,14,0.6,3,NA,4,6,NA,9,NA,NA,191,NA,254,381,NA,572,NA,NA,4,22
457846,"(9S,10S,11R,15S,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11?,12-,13+,15-,16-,18?,19?,20+/m0/s1",CC1(CC[C@@H](C23[C@@H]1[C@@H]([C@](C45C2CCC([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-ATGZISJRSA-N,5,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
457933,WKYMVm,856.1,C41H61N9O7S2,"InChI=1S/C41H61N9O7S2/c1-24(2)35(41(57)46-31(36(44)52)16-19-58-3)50-39(55)33(17-20-59-4)48-40(56)34(21-25-12-14-27(51)15-13-25)49-38(54)32(11-7-8-18-42)47-37(53)29(43)22-26-23-45-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,45,51H,7-8,11,16-22,42-43H2,1-4H3,(H2,44,52)(H,46,57)(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t29-,31+,32-,33-,34-,35-/m0/s1",CC(C)[C@@H](C(=O)N[C@H](CCSC)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N,FMBGOORJEKQQLG-JUZZZACGSA-N,8,1.5,4,NA,NA,NA,NA,1,NA,NA,285,NA,NA,NA,NA,71,NA,NA,2,5
457954,Tiazofurin,260.269,C9H12N2O5S,"InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1",C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,FVRDYQYEVDDKCR-DBRKOABJSA-N,12,-1.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,NA,2,2
457964,Aphidicolin,338.5,C20H34O4,"InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1",C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O,NOFOAYPPHIUXJR-APNQCZIXSA-N,10,2.5,1,NA,NA,1,NA,2,2,NA,55,NA,NA,55,NA,111,111,NA,4,6
458027,Benzamide riboside,253.25,C12H15NO5,"InChI=1S/C12H15NO5/c13-12(17)7-3-1-2-6(4-7)11-10(16)9(15)8(5-14)18-11/h1-4,8-11,14-16H,5H2,(H2,13,17)/t8-,9-,10-,11+/m1/s1",C1=CC(=CC(=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,WIYQAQIDVXSPMY-DBIOUOCHSA-N,9,-1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,2,2
458034,S-426-S (Lepetit),1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35-,36-,37+,38+,39+,40-,51?/m1/s1",C[C@@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-CVLRASHMSA-N,8,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
460129,Azaserine,173.13,C5H7N3O4,"InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H,10,11)/t3-/m0/s1",C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-],MZZGOOYMKKIOOX-VKHMYHEASA-N,14,-3.2,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,250,NA,NA,1,4
460603,1-O-Palmitoyl-sn-glycero-3-phosphocholine,496.6,C24H51NO7P,"InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1/t23-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,ASWBNKHCZGQVJV-HSZRJFAPSA-O,5,5.6,2,NA,NA,NA,NA,1,NA,NA,149,NA,NA,NA,NA,75,NA,NA,2,3
460612,Melphalan,305.2,C13H18Cl2N2O2,"InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl,SGDBTWWWUNNDEQ-LBPRGKRZSA-N,16,-0.5,5,1,NA,NA,NA,3,1,NA,213,43,NA,NA,NA,128,43,NA,4,10
460715,"2,2',4-Trihydroxychalcone",256.25,C15H12O4,"InChI=1S/C15H12O4/c16-11-7-5-10(15(19)9-11)6-8-14(18)12-3-1-2-4-13(12)17/h1-9,16-17,19H",C1=CC=C(C(=C1)C(=O)C=CC2=C(C=C(C=C2)O)O)O,ZLEFYDUXMWKPSH-UHFFFAOYSA-N,2,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
461278,"[(2S,5R)-5-(5-Methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate",304.19,C10H13N2O7P,"InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(O)O,XLPGURCDSRIXFL-JGVFFNPUSA-N,7,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
461667,Squamocin L,606.9,C37H66O6,"InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3",CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O,URLVCROWVOSNPT-UHFFFAOYSA-N,6,11.2,NA,2,NA,1,NA,4,7,NA,NA,136,NA,68,NA,272,477,NA,4,14
461776,Leucine enkephalin,555.6,C28H37N5O7,"InChI=1S/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22-,23-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,URLZCHNOLZSCCA-VABKMULXSA-N,12,-2.3,46,15,71,118,9,63,73,2,2115,690,3264,5425,414,2896,3356,92,8,397
461835,Calenduladiol,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)C,AJBZENLMTKDAEK-SKESNUHASA-N,4,8.3,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
462073,"2-[[4-Aminobut-2-enyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol",349.39,C15H23N7O3,"InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)",CN(CC=CCN)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,YWJCZGDVJQLZET-UHFFFAOYSA-N,5,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
462382,Z-Leu-leu-leu-al,475.6,C26H41N3O5,"InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1",CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1,TZYWCYJVHRLUCT-VABKMULXSA-N,10,4.8,45,5,9,88,NA,110,10,1,2234,248,447,4368,NA,5460,496,50,7,268
462383,"[1,4-Bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N,N-diethylcarbamate",603.7,C30H41N3O10,"InChI=1S/C30H41N3O10/c1-9-31(10-2)30(36)43-18-21-17-32(28(34)19-13-22(37-3)26(41-7)23(14-19)38-4)11-12-33(21)29(35)20-15-24(39-5)27(42-8)25(16-20)40-6/h13-16,21H,9-12,17-18H2,1-8H3",CCN(CC)C(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC,QKSXEJNMSRTCRE-UHFFFAOYSA-N,6,2.8,NA,1,NA,NA,NA,1,NA,NA,NA,90,NA,NA,NA,90,NA,NA,2,2
463008,"(1S,4S,5R,6R,9S,10R,12R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one",348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10?,12-,13+,14-,15-,16+,19-,20+/m0/s1",CC1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO,VEBVPUXQAPLADL-COBWLJPFSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
464205,Tenofovir,287.21,C9H14N5O4P,"InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1",C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O,SGOIRFVFHAKUTI-ZCFIWIBFSA-N,14,-1.6,NA,1,NA,NA,NA,4,1,NA,NA,46,NA,NA,NA,186,46,NA,3,6
465095,"(2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol",353.6,C12H11Cl3N2O4,"InChI=1S/C12H11Cl3N2O4/c13-4-1-6-7(2-5(4)14)17(12(15)16-6)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1",C1=C2C(=CC(=C1Cl)Cl)N(C(=N2)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,BSDCIRGNJKZPFV-GWOFURMSSA-N,6,2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,64,NA,64,NA,NA,2,2
466078,"7-Hydroxy-3',4'-methylenedioxyflavan",270.28,C16H14O4,"InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1",C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC4=C(C=C3)OCO4,DGOAORIWKTZFLK-ZDUSSCGKSA-N,6,3.3,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
466151,Prinomastat,423.5,C18H21N3O5S2,"InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1",CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C,YKPYIPVDTNNYCN-INIZCTEOSA-N,13,1.5,NA,1,NA,NA,NA,1,NA,NA,NA,73,NA,NA,NA,73,NA,NA,2,2
467415,"8-Chloro-10-[3-(dimethylamino)propyl]phenothiazine-2,3,7-triol",366.9,C17H19ClN2O3S,"InChI=1S/C17H19ClN2O3S/c1-19(2)4-3-5-20-11-6-10(18)13(21)8-16(11)24-17-9-15(23)14(22)7-12(17)20/h6-9,21-23H,3-5H2,1-2H3",CN(C)CCCN1C2=CC(=C(C=C2SC3=CC(=C(C=C31)Cl)O)O)O,NFINMAJWHYKFBM-UHFFFAOYSA-N,2,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
467782,Multicaulin,278.4,C20H22O,"InChI=1S/C20H22O/c1-12(2)18-10-15-7-9-16-14(4)13(3)6-8-17(16)19(15)11-20(18)21-5/h6-12H,1-5H3",CC1=C(C2=C(C=C1)C3=CC(=C(C=C3C=C2)C(C)C)OC)C,QSZDTCGHFRXGFB-UHFFFAOYSA-N,5,6.2,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
468076,"(9S)-3,4,5,19-Tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol",416.5,C23H28O7,"InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12?,23-/m0/s1",CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3,ZWRRJEICIPUPHZ-SLBUAACQSA-N,5,3.9,2,1,1,NA,NA,2,NA,NA,147,74,74,NA,NA,147,NA,NA,4,6
468078,Schizandrol;Schizandrol-A;Wuweizi alcohol-A;Wuweizichun-A,432.5,C24H32O7,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13?,24-/m0/s1",CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC,YEFOAORQXAOVJQ-PUCHIXIPSA-N,5,4,13,2,1,NA,NA,10,NA,NA,899,138,69,NA,NA,692,NA,NA,4,26
468595,Posaconazole,700.8,C37H42F2N8O4,"InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1",CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F,RAGOYPUPXAKGKH-XAKZXMRKSA-N,15,4.6,NA,1,NA,1,NA,1,NA,NA,NA,51,NA,51,NA,51,NA,NA,3,3
468682,Caspo,1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46-/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-GNOZHQIZSA-N,11,0.3,1,1,NA,1,NA,NA,NA,NA,50,50,NA,50,NA,NA,NA,NA,3,3
468953,(+)-Protolichesterinic acid,324.5,C19H32O4,"InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m0/s1",CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O,WZYZDHVPSZCEEP-DLBZAZTESA-N,6,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
469655,Kaurenoicacid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15?,16?,18-,19-,20-/m1/s1",C[C@@]12CCC[C@@](C1CC[C@]34C2CC[C@H](C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-YOSWYUEISA-N,4,5.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,2,2
471002,Ganoderic acid A,516.7,C30H44O7,"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,23+,28+,29-,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O,DYOKDAQBNHPJFD-JNTBEZBXSA-N,8,2.2,4,NA,NA,1,NA,1,NA,NA,283,NA,NA,71,NA,71,NA,NA,3,6
471121,Rabdosiin,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-21-4-1-15(7-24(21)40)9-29(33(45)46)51-35(49)20-11-18-13-27(43)28(44)14-19(18)31(17-3-6-23(39)26(42)12-17)32(20)36(50)52-30(34(47)48)10-16-2-5-22(38)25(41)8-16/h1-8,11-14,29-32,37-44H,9-10H2,(H,45,46)(H,47,48)/t29-,30-,31-,32-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)[C@H]2[C@@H](C3=CC(=C(C=C3C=C2C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)O)O)C5=CC(=C(C=C5)O)O)O)O,VKWZFIDWHLCPHJ-SEVDZJIVSA-N,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
471719,Negletein,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O,ZTHLHHDJRXJGRX-UHFFFAOYSA-N,7,3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
472107,(1H-Indol-3-yl)methanamine,146.19,C9H10N2,"InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2",C1=CC=C2C(=C1)C(=CN2)CN,JXYGLMATGAAIBU-UHFFFAOYSA-N,9,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
472172,5-Ethynyl-2'-deoxyuridine,252.22,C11H12N2O5,"InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7-,8+,9+/m0/s1",C#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,CDEURGJCGCHYFH-DJLDLDEBSA-N,9,-1.3,5,2,NA,4,NA,12,NA,NA,285,114,NA,228,NA,683,NA,NA,4,23
472202,"(8R)-3-[(4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol",268.27,C11H16N4O4,"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9?/m0/s1",C1[C@@H]([C@H](OC1N2C=NC3=C2NC=NC[C@H]3O)CO)O,FPVKHBSQESCIEP-VCWZQCKKSA-N,10,-2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
472768,Bryonolic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1",C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O,BHVJSLPLFOAMEV-FPLINDMSSA-N,5,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
473141,7beta-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C,OYXZMSRRJOYLLO-KGZHIOMZSA-N,11,7.4,15,3,1,NA,NA,18,NA,NA,982,196,65,NA,NA,1179,NA,NA,4,37
475100,9-Hydroxy-risperidone,426.5,C23H27FN4O3,"InChI=1S/C23H27FN4O3/c1-14-18(23(30)28-13-17(29)3-5-21(28)25-14)8-11-27-9-6-15(7-10-27)22-19-4-2-16(24)12-20(19)31-26-22/h2,4,12,15,17,29H,3,5-11,13H2,1H3",CC1=C(C(=O)N2CC(CCC2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,ABWPQNZPAOAQSG-UHFFFAOYSA-N,7,1.7,1,2,NA,NA,NA,1,1,NA,77,154,NA,NA,NA,77,77,NA,4,5
475289,1-(5-Cyanopyridin-2-yl)-3-[2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl]urea,368.4,C19H17FN4O3,"InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)",CCC(=O)C1=C(C(=C(C=C1)F)C2CC2NC(=O)NC3=NC=C(C=C3)C#N)O,NKPHEWJJTGPRSL-UHFFFAOYSA-N,5,2.3,7,1,NA,11,NA,18,NA,NA,301,43,NA,473,NA,774,NA,NA,4,37
476678,Klvffae,853,C43H64N8O10,"InChI=1S/C43H64N8O10/c1-25(2)22-32(48-38(55)30(45)18-12-13-21-44)41(58)51-36(26(3)4)42(59)50-34(24-29-16-10-7-11-17-29)40(57)49-33(23-28-14-8-6-9-15-28)39(56)46-27(5)37(54)47-31(43(60)61)19-20-35(52)53/h6-11,14-17,25-27,30-34,36H,12-13,18-24,44-45H2,1-5H3,(H,46,56)(H,47,54)(H,48,55)(H,49,57)(H,50,59)(H,51,58)(H,52,53)(H,60,61)/t27-,30-,31-,32-,33-,34-,36-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N,GUFKZTLOCPEOGU-GYQIDMAWSA-N,2,-2.1,10,NA,NA,1,NA,3,NA,NA,831,NA,NA,83,NA,249,NA,NA,3,14
477468,Micafungin,1270.3,C56H71N9O23S,"InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,",CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O,PIEUQSKUWLMALL-YABMTYFHSA-N,12,-1.6,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,NA,NA,NA,NA,NA,1,1
478835,"(1As,4S,4aS,8aS)-4-(furan-3-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one",260.279,C15H16O4,"InChI=1S/C15H16O4/c1-9-4-3-6-14(2)11(10-5-7-17-8-10)18-13(16)12-15(9,14)19-12/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12+,14-,15+/m0/s1",CC1=CCC[C@@]2([C@]13[C@H](O3)C(=O)O[C@H]2C4=COC=C4)C,RCGHAGIMQPCIRT-MYZSUADSSA-N,5,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
479497,Isovalerylshikonin,372.4,C21H24O6,"InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1",CC(C)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O,UTOUNDHZJFIVPK-QGZVFWFLSA-N,7,4.8,1,NA,NA,1,NA,1,NA,NA,86,NA,NA,86,NA,86,NA,NA,3,3
479500,Isobutyrylshikonin,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1",CC(C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O,BVRYLTBIGIAADD-MRXNPFEDSA-N,5,4.6,1,NA,NA,1,NA,1,NA,NA,82,NA,NA,82,NA,82,NA,NA,3,3
479501,"(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate",330.3,C18H18O6,"InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1",CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C,WNFXUXZJJKTDOZ-OAHLLOKOSA-N,4,3.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
479502,beta-Hydroxyisovalerylshikonin,388.4,C21H24O7,"InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1",CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)CC(C)(C)O)C,MXANJRGHSFELEJ-MRXNPFEDSA-N,8,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
479503,Shikonin,288.29,C16H16O5,"InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1",CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)O)C,NEZONWMXZKDMKF-SNVBAGLBSA-N,14,3,3,NA,NA,2,NA,2,NA,NA,179,NA,NA,119,NA,119,NA,NA,3,7
480764,8-Prenylnaringenin,340.4,C20H20O5,"InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C,LPEPZZAVFJPLNZ-SFHVURJKSA-N,10,4.3,2,NA,NA,1,NA,3,NA,NA,135,NA,NA,68,NA,203,NA,NA,3,6
480775,Dehydroglyasperin C,354.4,C21H22O5,"InChI=1S/C21H22O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7-10,22-24H,6,11H2,1-3H3",CC(=CCC1=C(C2=C(C=C1O)OCC(=C2)C3=C(C=C(C=C3)O)O)OC)C,UACNRZUVCUEUPY-UHFFFAOYSA-N,5,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
480784,"3-(2,4-Dihydroxy-phenyl)-5-hydroxy-7-methoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one",370.4,C21H22O6,"InChI=1S/C21H22O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-9,15,22-24H,6,10H2,1-3H3",CC(=CCC1=C(C=C2C(=C1O)C(=O)C(CO2)C3=C(C=C(C=C3)O)O)OC)C,PDKHNRSRVURSHL-UHFFFAOYSA-N,4,4.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
480819,Albanol B,558.5,C34H22O8,"InChI=1S/C34H22O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-15,35-39H,1H3",CC1=CC2=C3C(=C1)C4=C(C=C(C=C4OC3(OC5=C2C=CC(=C5)O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O)O,SMHBZVSVLIBGGO-UHFFFAOYSA-N,6,6.7,3,NA,NA,1,NA,1,NA,NA,263,NA,NA,88,NA,88,NA,NA,3,5
482131,"[5-(6-Aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate",635.4,C20H27N7O13P2,"InChI=1S/C20H27N7O13P2/c1-9-4-26(20(30)25-19(9)29)15-3-11(13(39-15)6-36-41(31,32)33)40-42(34,35)37-5-12-10(28)2-14(38-12)27-8-24-16-17(21)22-7-23-18(16)27/h4,7-8,10-15,28H,2-3,5-6H2,1H3,(H,34,35)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C(N=CN=C54)N)O,KVKIORJPJWXKPG-UHFFFAOYSA-N,2,-4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
482697,"4-(Benzothiazol-2-yl)-4-hydroxy-2,5-cyclohexadien-1-one",243.28,C13H9NO2S,"InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H",C1=CC=C2C(=C1)N=C(S2)C3(C=CC(=O)C=C3)O,SDYBYKXWYDVVKP-UHFFFAOYSA-N,8,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
482788,Reynosin,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1",C[C@@]12CC[C@@H]3[C@@H]([C@H]1C(=C)CC[C@H]2O)OC(=O)C3=C,FKBUODICGDOIGB-PFFFPCNUSA-N,6,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
484333,"Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester",264.4,C9H16N2O3S2,"InChI=1S/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t8-/m0/s1",CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C,PCFWUYJHCYCQKP-QMMMGPOBSA-N,6,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
484601,"[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-Amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3-methoxy-4-(methoxymethyl)benzoate",721.7,C37H39NO14,"InChI=1S/C37H39NO14/c1-16-31(40)21(38)11-26(51-16)52-24-13-37(46,25(39)15-50-36(45)17-8-9-18(14-47-2)23(10-17)49-4)12-20-28(24)35(44)30-29(33(20)42)32(41)19-6-5-7-22(48-3)27(19)34(30)43/h5-10,16,21,24,26,31,40,42,44,46H,11-15,38H2,1-4H3/t16-,21-,24-,26-,31+,37-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)C6=CC(=C(C=C6)COC)OC)O)N)O,PNWWWQBFWIRHLZ-AVSWKYKGSA-N,2,2.6,NA,1,NA,NA,NA,1,NA,NA,NA,80,NA,NA,NA,80,NA,NA,2,2
484602,"[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-Amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 3-hexoxy-4-(hexoxymethyl)benzoate",862,C47H59NO14,"InChI=1S/C47H59NO14/c1-5-7-9-11-18-58-24-28-17-16-27(20-33(28)59-19-12-10-8-6-2)46(55)60-25-35(49)47(56)22-30-38(34(23-47)62-36-21-31(48)41(50)26(3)61-36)45(54)40-39(43(30)52)42(51)29-14-13-15-32(57-4)37(29)44(40)53/h13-17,20,26,31,34,36,41,50,52,54,56H,5-12,18-19,21-25,48H2,1-4H3/t26-,31-,34-,36-,41+,47-/m0/s1",CCCCCCOCC1=C(C=C(C=C1)C(=O)OCC(=O)[C@]2(C[C@@H](C3=C(C2)C(=C4C(=C3O)C(=O)C5=C(C4=O)C=CC=C5OC)O)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N)O)OCCCCCC,MGRVJQHWBPGKSF-QHXSITDASA-N,2,7.2,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,NA,NA,1,2
484684,Leu-Leu-Glu,373.4,C17H31N3O6,"InChI=1S/C17H31N3O6/c1-9(2)7-11(18)15(23)20-13(8-10(3)4)16(24)19-12(17(25)26)5-6-14(21)22/h9-13H,5-8,18H2,1-4H3,(H,19,24)(H,20,23)(H,21,22)(H,25,26)/t11-,12-,13-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N,QNBVTHNJGCOVFA-AVGNSLFASA-N,5,-2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
484701,"Pyrazolo[5,1-c][1,2,4]benzotriazine",170.17,C9H6N4,InChI=1S/C9H6N4/c1-2-4-8-7(3-1)11-12-9-5-6-10-13(8)9/h1-6H,C1=CC=C2C(=C1)N=NC3=CC=NN23,FTJUUZHOFNHTDJ-UHFFFAOYSA-N,2,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
484757,Pallidol,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1",C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O,YNVJOQCPHWKWSO-ZBVBGGFBSA-N,7,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
485077,Dihydrochelerythrine,349.4,C21H19NO4,"InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3",CN1CC2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5,ALZAZMCIBRHMFF-UHFFFAOYSA-N,9,4.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
485186,Egonol,326.3,C19H18O5,"InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3",COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO,VOLZBKQSLGCZGC-UHFFFAOYSA-N,8,3.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
485401,"Benzenemethanamine, 2-bromo-N-ethyl-",214.1,C9H12BrN,"InChI=1S/C9H12BrN/c1-2-11-7-8-5-3-4-6-9(8)10/h3-6,11H,2,7H2,1H3",CCNCC1=CC=CC=C1Br,LIRKZBIKUSDDKN-UHFFFAOYSA-N,4,2.3,NA,NA,NA,1,1,1,NA,NA,NA,NA,NA,96,96,96,NA,NA,3,3
485707,Oleanoic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27+,28-,29-,30+/m1/s1",C[C@]12CC[C@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O,MIJYXULNPSFWEK-LGSDIRQTSA-N,4,7.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
486298,"Imidazo[2,1-b]benzothiazole",174.22,C9H6N2S,InChI=1S/C9H6N2S/c1-2-4-8-7(3-1)11-6-5-10-9(11)12-8/h1-6H,C1=CC=C2C(=C1)N3C=CN=C3S2,RBQGKSWYSQGVDV-UHFFFAOYSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
486626,"7-Methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium",227.28,C14H15N2O,"InChI=1S/C14H14N2O/c1-9-14-12(6-7-16(9)2)11-5-4-10(17-3)8-13(11)15-14/h4-8H,1-3H3/p+1",CC1=[N+](C=CC2=C1NC3=C2C=CC(=C3)OC)C,SNPOLGTUMADPOR-UHFFFAOYSA-O,2,3.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
490002,PS-III,491.4,C25H42BN3O6,"InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1",B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)(O)O,MWKOOGAFELWOCD-FKBYEOEOSA-N,9,NULL,1,NA,NA,NA,NA,3,NA,NA,78,NA,NA,NA,NA,234,NA,NA,2,4
490561,"K-252a, Nocardiopsis sp.",467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m0/s1",C[C@]12[C@@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-IYYJOCMQSA-N,9,2.8,32,3,2,18,NA,52,4,NA,1856,174,116,1044,NA,3016,232,NA,6,111
491941,Pritelivir,402.5,C18H18N4O3S2,"InChI=1S/C18H18N4O3S2/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15/h3-10H,11H2,1-2H3,(H2,19,24,25)",CC1=C(SC(=N1)N(C)C(=O)CC2=CC=C(C=C2)C3=CC=CC=N3)S(=O)(=O)N,IVZKZONQVYTCKC-UHFFFAOYSA-N,9,2.1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
492132,CID 492132,744.9,C34H52N18O2,"InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)",CC(=NN=C(N)N)C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)C(=NN=C(N)N)C)C(=NN=C(N)N)C)C(=NN=C(N)N)C,PWDYHMBTPGXCSN-UHFFFAOYSA-N,6,-0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
492405,Favipiravir,157.1,C5H4FN3O2,"InChI=1S/C5H4FN3O2/c6-2-1-8-5(11)3(9-2)4(7)10/h1H,(H2,7,10)(H,8,11)",C1=C(N=C(C(=O)N1)C(=O)N)F,ZCGNOVWYSGBHAU-UHFFFAOYSA-N,13,-0.6,NA,2,NA,1,NA,1,NA,NA,NA,116,NA,58,NA,58,NA,NA,3,4
493570,Riboflavin,376.4,C17H20N4O6,"InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1",CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O,AUNGANRZJHBGPY-SCRDCRAPSA-N,17,-1.5,21,15,3,16,NA,54,2,NA,954,682,136,727,NA,2454,91,NA,6,111
494040,(3-Methylbenzyl)(triphenyl)phosphorane,367.4,C26H24P,"InChI=1S/C26H24P/c1-22-12-11-13-23(20-22)21-27(24-14-5-2-6-15-24,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-20H,21H2,1H3/q+1",CC1=CC(=CC=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,XKZWSRYFZIVDSZ-UHFFFAOYSA-N,3,6.5,1,NA,NA,NA,NA,2,NA,NA,81,NA,NA,NA,NA,162,NA,NA,2,3
494296,Ethyl 4-[(4-azidophenyl)disulfanyl]butanimidate,296.4,C12H16N4OS2,"InChI=1S/C12H16N4OS2/c1-2-17-12(13)4-3-9-18-19-11-7-5-10(6-8-11)15-16-14/h5-8,13H,2-4,9H2,1H3",CCOC(=N)CCCSSC1=CC=C(C=C1)N=[N+]=[N-],GHIVJGZTUIIUIJ-UHFFFAOYSA-N,4,4,1,NA,NA,1,NA,NA,NA,1,93,NA,NA,93,NA,NA,NA,93,3,3
494471,"Methyllycaconitine Perchlorate, Delphinium sp.",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3",CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-UHFFFAOYSA-N,7,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
494627,Methyl 13-methoxyibogamine-18-carboxylate,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC,FPUHKQMDWMVBRI-UHFFFAOYSA-N,1,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
495296,Mulberrofuran K,628.7,C39H32O8,"InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3",CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C,GOBAQYCCUYZMJY-UHFFFAOYSA-N,3,7.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
495605,Hopeaphenol,906.9,C56H42O12,"InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H",C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7C(C8=C(C=C(C=C8O)O)C9C(OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O,YQQUILZPDYJDQJ-UHFFFAOYSA-N,5,9.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
495973,"3-(1,3-Benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one",370.4,C21H22O6,"InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3",COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC4=C(C=C3)OCO4)OC,LEVKKQBBEVGIKN-UHFFFAOYSA-N,4,3.8,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,NA,NA,NA,2,2
496377,"2,10-Bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one",452.4,C24H20O9,"InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2",C1C(C(OC2=C1C(=CC3=C2C(CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O,LKCOZWLUAKSRQM-UHFFFAOYSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
497266,"N,N'-Ethylenediamine disuccinic acid",292.24,C10H16N2O8,"InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-,6-/m0/s1",C(CN[C@@H](CC(=O)O)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,VKZRWSNIWNFCIQ-WDSKDSINSA-N,8,-6.9,3,1,NA,5,NA,65,1,NA,156,52,NA,259,NA,3370,52,NA,5,75
497300,"(7r)-4,7-Dihydroxy-N,N,N-Trimethyl-10-Oxo-3,5,9-Trioxa-4-Phosphaheptacosan-1-Aminium 4-Oxide",524.7,C26H55NO7P,"InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,IHNKQIMGVNPMTC-RUZDIDTESA-O,5,6.7,5,NA,NA,1,NA,2,NA,NA,390,NA,NA,78,NA,156,NA,NA,3,8
497594,2-(2-Phenylethenyl)chromen-4-one,248.27,C17H12O2,InChI=1S/C17H12O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-12H,C1=CC=C(C=C1)C=CC2=CC(=O)C3=CC=CC=C3O2,LSTAHPMLLDYWKN-UHFFFAOYSA-N,2,4.2,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
497896,Linearol,362.5,C22H34O4,"InChI=1S/C22H34O4/c1-13-10-22-11-15(13)5-6-16(22)20(3)8-7-18(24)21(4,12-26-14(2)23)17(20)9-19(22)25/h15-19,24-25H,1,5-12H2,2-4H3/t15-,16-,17?,18+,19-,20-,21+,22-/m0/s1",CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)O)C)O)C,FOSUPIBQARPELG-FOYJWTFCSA-N,4,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
499683,"3a-(3,4-Dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one",289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3",CN1CCC2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC,DAHIQPJTGIHDGO-UHFFFAOYSA-N,4,2,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
500027,Crinamine,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3",COC1CC2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-UHFFFAOYSA-N,8,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
500053,"6,9-Methano-5H-pyrido[1',2':1,2]azepino[4,5-b]indole, 7-ethyl-6,6a,7,8,9,10,12,13-octahydro-, [6R-(6alpha,6abeta,7beta,9alpha)]-",280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3",CCC1CC2CC3C1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-UHFFFAOYSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
500122,"2-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3",CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C,QMNWISYXSJWHRY-UHFFFAOYSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
500182,"10-Hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)",CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C,BHVJSLPLFOAMEV-UHFFFAOYSA-N,5,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
500199,Artemether-d3,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3",CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OC)C,SXYIRMFQILZOAM-UHFFFAOYSA-N,11,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
500213,"9,19-Cyclo-9beta-lanost-24-en-3beta-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3",CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C,ONQRKEUAIJMULO-UHFFFAOYSA-N,6,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
500472,Isoflavan,210.27,C15H14O,"InChI=1S/C15H14O/c1-2-6-12(7-3-1)14-10-13-8-4-5-9-15(13)16-11-14/h1-9,14H,10-11H2",C1C(COC2=CC=CC=C21)C3=CC=CC=C3,NNQSGBRGJHSRFN-UHFFFAOYSA-N,6,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,1,1
501254,(R)-Lisofylline,280.32,C13H20N4O3,"InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1",C[C@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O,NSMXQKNUPPXBRG-SECBINFHSA-N,9,0.7,1,1,NA,NA,NA,NA,NA,NA,70,70,NA,NA,NA,NA,NA,NA,2,2
501391,Lucerastat,219.28,C10H21NO4,"InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9+,10-/m1/s1",CCCCN1C[C@@H]([C@H]([C@H]([C@H]1CO)O)O)O,UQRORFVVSGFNRO-XFWSIPNHSA-N,10,-0.6,NA,NA,NA,1,NA,5,1,NA,NA,NA,NA,78,NA,389,78,NA,3,7
503737,Liquiritin,418.4,C21H22O9,"InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1",C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,DEMKZLAVQYISIA-ZRWXNEIDSA-N,8,0.4,6,NA,NA,2,NA,5,NA,NA,400,NA,NA,133,NA,333,NA,NA,3,13
503948,"(2S,4R,9R,14R,19R,21S)-2,21-Dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene",385.6,C23H39N5,"InChI=1S/C23H39N5/c1-16-18-12-7-13-19(28-18)17(2)27-23-11-6-4-9-21(23)25-15-14-24-20-8-3-5-10-22(20)26-16/h7,12-13,16-17,20-27H,3-6,8-11,14-15H2,1-2H3/t16-,17-,20+,21+,22+,23+/m0/s1",C[C@H]1C2=NC(=CC=C2)[C@@H](N[C@@H]3CCCC[C@H]3NCCN[C@@H]4CCCC[C@H]4N1)C,KTPFAQJXCSBAHF-RRJVNCKPSA-N,1,2,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,243,NA,NA,1,3
506591,"2,3,5-Triphenyl-1H-tetrazole",300.4,C19H16N4,"InChI=1S/C19H16N4/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18/h1-15H,(H,20,21)",C1=CC=C(C=C1)C2=NN(N(N2)C3=CC=CC=C3)C4=CC=CC=C4,QOIRFXTZHVPXLR-UHFFFAOYSA-N,5,7.1,1,2,1,1,NA,2,NA,NA,67,133,67,67,NA,133,NA,NA,5,7
509554,6-Amino-4-(4-phenoxyphenylethylamino)quinazoline,356.4,C22H20N4O,"InChI=1S/C22H20N4O/c23-17-8-11-21-20(14-17)22(26-15-25-21)24-13-12-16-6-9-19(10-7-16)27-18-4-2-1-3-5-18/h1-11,14-15H,12-13,23H2,(H,24,25,26)",C1=CC=C(C=C1)OC2=CC=C(C=C2)CCNC3=NC=NC4=C3C=C(C=C4)N,IBAKVEUZKHOWNG-UHFFFAOYSA-N,8,4.7,2,NA,7,NA,NA,7,NA,NA,161,NA,562,NA,NA,562,NA,NA,3,16
512289,"Exo-1,7,7-Trimethylbicyclo(2.2.1)heptan-2-ol",154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8-,10+/m1/s1",C[C@@]12CCC(C1(C)C)C[C@H]2O,DTGKSKDOIYIVQL-VWHDNNRLSA-N,12,2.7,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
512292,6-Benzylamino-2-(2-hydroxyethylamino)-7-methylpurine,298.34,C15H18N6O,"InChI=1S/C15H18N6O/c1-21-10-18-14-12(21)13(19-15(20-14)16-7-8-22)17-9-11-5-3-2-4-6-11/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)",CN1C=NC2=C1C(=NC(=N2)NCCO)NCC3=CC=CC=C3,WOQKMUDQRKXVLO-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
513618,2-[2-(4-Amino-2-oxopyrimidin-1-yl)ethoxy]ethylphosphonic acid,263.19,C8H14N3O5P,"InChI=1S/C8H14N3O5P/c9-7-1-2-11(8(12)10-7)3-4-16-5-6-17(13,14)15/h1-2H,3-6H2,(H2,9,10,12)(H2,13,14,15)",C1=CN(C(=O)N=C1N)CCOCCP(=O)(O)O,PPGJXZZOYNNJNK-UHFFFAOYSA-N,2,-3.1,2,NA,NA,NA,NA,1,NA,NA,172,NA,NA,NA,NA,86,NA,NA,2,3
514186,Sulfotyrosine,261.25,C9H11NO6S,"InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O,CIQHWLTYGMYQQR-QMMMGPOBSA-N,6,-2.1,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
515328,5-Fluoro-2'-deoxycytidine,245.21,C9H12FN3O4,"InChI=1S/C9H12FN3O4/c10-4-2-13(9(16)12-8(4)11)7-1-5(15)6(3-14)17-7/h2,5-7,14-15H,1,3H2,(H2,11,12,16)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)CO)O,IDYKCXHJJGMAEV-RRKCRQDMSA-N,14,-1.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,2,2
517957,Mesoxalonitrile,80.04,C3N2O,InChI=1S/C3N2O/c4-1-3(6)2-5,C(#N)C(=O)C#N,JSGHQDAEHDRLOI-UHFFFAOYSA-N,8,0,NA,NA,NA,6,NA,3,NA,NA,NA,NA,NA,448,NA,224,NA,NA,2,9
518785,alpha-Cedrane,206.37,C15H26,"InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3",CC1CCC23CC1C(C2CCC3C)(C)C,JJTQQGNEXQKQRF-UHFFFAOYSA-N,3,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
518962,"6,14-Ethenomorphinan-7-methanol, 4,5-epoxy-3-hydroxy-6-methoxy-alpha,17-dimethyl-alpha-propyl-, [5alpha,7alpha(R)]-",411.5,C25H33NO4,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3",CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O,CAHCBJPUTCKATP-UHFFFAOYSA-N,13,3.1,1,NA,NA,2,NA,NA,2,NA,64,NA,NA,127,NA,NA,127,NA,3,5
519103,Norlevorphanol,243.34,C16H21NO,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2",C1CCC23CCNC(C2C1)CC4=C3C=C(C=C4)O,IYNWSQDZXMGGGI-UHFFFAOYSA-N,7,2.6,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,245,NA,163,82,NA,3,6
519764,"3-(1,5-Dimethyl-4-hexenyl)-6-methylene-1-cyclohexene",204.35,C15H24,"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3",CC(CCC=C(C)C)C1CCC(=C)C=C1,PHWISBHSBNDZDX-UHFFFAOYSA-N,6,5.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
519960,Cyclosativene,204.35,C15H24,"InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3",CC(C)C1CCC2(C3C1C4C2(C4C3)C)C,XBWACJDEQIZTPR-UHFFFAOYSA-N,3,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
520075,Ethenesulfonamide,107.13,C2H5NO2S,"InChI=1S/C2H5NO2S/c1-2-6(3,4)5/h2H,1H2,(H2,3,4,5)",C=CS(=O)(=O)N,JOXWSDNHLSQKCC-UHFFFAOYSA-N,5,-0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
520092,Di-tert-butyl nitroxide,144.23,C8H18NO,"InChI=1S/C8H18NO/c1-7(2,3)9(10)8(4,5)6/h1-6H3",CC(C)(C)N(C(C)(C)C)[O],CKJMHSMEPSUICM-UHFFFAOYSA-N,7,1.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
520108,2-Acetylthiazole,127.17,C5H5NOS,"InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3",CC(=O)C1=NC=CS1,MOMFXATYAINJML-UHFFFAOYSA-N,12,1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
520130,8-Methoxycoumarin,176.17,C10H8O3,"InChI=1S/C10H8O3/c1-12-8-4-2-3-7-5-6-9(11)13-10(7)8/h2-6H,1H3",COC1=CC=CC2=C1OC(=O)C=C2,ODRDTKMYQDXVGG-UHFFFAOYSA-N,5,1.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
520238,Benzo[g]quinoline,179.22,C13H9N,InChI=1S/C13H9N/c1-2-5-11-9-13-12(6-3-7-14-13)8-10(11)4-1/h1-9H,C1=CC=C2C=C3C(=CC2=C1)C=CC=N3,RFQDDXWZZVRLKO-UHFFFAOYSA-N,5,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
520352,6-Monoacetylmorphine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3",CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C,JJGYGPZNTOPXGV-UHFFFAOYSA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
520445,Methyl 2-hydroxybutanoate,118.13,C5H10O3,"InChI=1S/C5H10O3/c1-3-4(6)5(7)8-2/h4,6H,3H2,1-2H3",CCC(C(=O)OC)O,DDMCDMDOHABRHD-UHFFFAOYSA-N,6,0.4,1,2,NA,NA,NA,NA,NA,NA,85,171,NA,NA,NA,NA,NA,NA,2,3
520453,Bisabolane,210.4,C15H30,"InChI=1S/C15H30/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h12-15H,5-11H2,1-4H3",CC1CCC(CC1)C(C)CCCC(C)C,NOWQRWPUNHMSAF-UHFFFAOYSA-N,5,7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
520468,2-Methyl-5-(6-methylhept-5-en-2-yl)phenol,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3",CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O,FKWGCEDRLNNZOZ-UHFFFAOYSA-N,4,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
520687,Kaurene,272.5,C20H32,"InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3",CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C,ONVABDHFQKWOSV-UHFFFAOYSA-N,7,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
520758,Shyobunol,222.37,C15H26O,"InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3",CC(C)C1CCC(C(C1O)C(=C)C)(C)C=C,WOULTTPZJDSDEI-UHFFFAOYSA-N,5,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
520789,"4-Oxo-2,2,6,6-tetramethylpiperidinooxy",170.23,C9H16NO2,"InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3",CC1(CC(=O)CC(N1[O])(C)C)C,WSGDRFHJFJRSFY-UHFFFAOYSA-N,9,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
521106,Bis(2-hydroxy-1-naphthyl) disulfide,350.5,C20H14O2S2,"InChI=1S/C20H14O2S2/c21-17-11-9-13-5-1-3-7-15(13)19(17)23-24-20-16-8-4-2-6-14(16)10-12-18(20)22/h1-12,21-22H",C1=CC=C2C(=C1)C=CC(=C2SSC3=C(C=CC4=CC=CC=C43)O)O,RFAXLXKIAKIUDT-UHFFFAOYSA-N,9,5.8,1,NA,NA,NA,NA,3,NA,NA,72,NA,NA,NA,NA,217,NA,NA,2,4
521152,"1-Pyrrolidinyloxy, 3-(aminocarbonyl)-2,2,5,5-tetramethyl-",185.24,C9H17N2O2,"InChI=1S/C9H17N2O2/c1-8(2)5-6(7(10)12)9(3,4)11(8)13/h6H,5H2,1-4H3,(H2,10,12)",CC1(CC(C(N1[O])(C)C)C(=O)N)C,XNNPAWRINYCIHL-UHFFFAOYSA-N,7,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
521215,beta-Selinenol,222.37,C15H26O,"InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3",CC12CCCC(=C)C1CC(CC2)C(C)(C)O,BOPIMTNSYWYZOC-UHFFFAOYSA-N,4,3.7,1,2,NA,1,NA,NA,NA,NA,71,141,NA,71,NA,NA,NA,NA,3,4
521298,3-Cyanochromone,171.15,C10H5NO2,"InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H",C1=CC=C2C(=C1)C(=O)C(=CO2)C#N,SFWNPLLGXKJESA-UHFFFAOYSA-N,7,1.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
521332,"1-Naphthalenepropanol, alpha-ethenyldecahydro-2-hydroxy-alpha,2,5,5,8a-pentamethyl-, (alphaR,1R,2R,4aS,8aS)-",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3",CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C,XVULBTBTFGYVRC-UHFFFAOYSA-N,11,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
521405,Trachylobane,272.5,C20H32,"InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3",CC1(CCCC2(C1CCC34C2CC5C(C3)C5(C4)C)C)C,JTJZAWZRQPNBLR-UHFFFAOYSA-N,3,7.1,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
521928,"17alpha-Hydroxypregn-4-ene-3,20-dione",330.5,C21H30O3,"InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3",CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,DBPWSSGDRRHUNT-UHFFFAOYSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
521929,4-Phenylquinoline,205.25,C15H11N,InChI=1S/C15H11N/c1-2-6-12(7-3-1)13-10-11-16-15-9-5-4-8-14(13)15/h1-11H,C1=CC=C(C=C1)C2=CC=NC3=CC=CC=C23,LOCUXGFHUYBUHF-UHFFFAOYSA-N,3,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
522266,beta-Spathulenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3",CC1(C2C1C3C(CCC3(C)O)C(=C)CC2)C,FRMCCTDTYSRUBE-UHFFFAOYSA-N,6,3.1,2,NA,NA,1,NA,3,NA,NA,139,NA,NA,69,NA,208,NA,NA,3,6
522609,Dihydroergokryptine,577.7,C32H43N5O5,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)",CC(C)CC1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O,PBUNVLRHZGSROC-UHFFFAOYSA-N,7,3.1,4,2,NA,9,NA,3,1,NA,285,143,NA,641,NA,214,71,NA,5,19
523522,Trimethyl isocitrate,234.2,C9H14O7,"InChI=1S/C9H14O7/c1-14-6(10)4-5(8(12)15-2)7(11)9(13)16-3/h5,7,11H,4H2,1-3H3",COC(=O)CC(C(C(=O)OC)O)C(=O)OC,HRMWDPSXPUUMOQ-UHFFFAOYSA-N,2,-0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
525519,Methyl 3-(4-(benzyloxy)phenyl)propanoate,270.32,C17H18O3,"InChI=1S/C17H18O3/c1-19-17(18)12-9-14-7-10-16(11-8-14)20-13-15-5-3-2-4-6-15/h2-8,10-11H,9,12-13H2,1H3",COC(=O)CCC1=CC=C(C=C1)OCC2=CC=CC=C2,XAAMAAXKDLWBKO-UHFFFAOYSA-N,5,3.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
528366,N-Nitrosoanatabine,189.21,C10H11N3O,"InChI=1S/C10H11N3O/c14-12-13-7-2-1-5-10(13)9-4-3-6-11-8-9/h1-4,6,8,10H,5,7H2",C1C=CCN(C1C2=CN=CC=C2)N=O,ZJOFAFWTOKDIFH-UHFFFAOYSA-N,5,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
529083,Ketoprofen methyl ester,268.31,C17H16O3,"InChI=1S/C17H16O3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13/h3-12H,1-2H3",CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC,BIOCOYIPJQMGTN-UHFFFAOYSA-N,5,3.4,3,NA,NA,NA,NA,2,NA,NA,269,NA,NA,NA,NA,179,NA,NA,2,5
529446,"Indane, 1-phenyl",194.27,C15H14,"InChI=1S/C15H14/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15/h1-9,15H,10-11H2",C1CC2=CC=CC=C2C1C3=CC=CC=C3,VNAFWALXWOAPCK-UHFFFAOYSA-N,3,4.2,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
530394,"2,6,8-Decatrienamide,N-(2-methylpropyl)-, (2E,6Z,8E)-",221.34,C14H23NO,"InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)",CC=CC=CCCC=CC(=O)NCC(C)C,BXOCHUWSGYYSFW-UHFFFAOYSA-N,6,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
535165,5-Formamidopyrimidine,123.11,C5H5N3O,"InChI=1S/C5H5N3O/c9-4-8-5-1-6-3-7-2-5/h1-4H,(H,8,9)",C1=C(C=NC=N1)NC=O,NKKLCOFTJVNYAQ-UHFFFAOYSA-N,4,-0.6,1,NA,NA,1,NA,5,NA,NA,62,NA,NA,62,NA,310,NA,NA,3,7
536683,Oxazolidine,73.09,C3H7NO,"InChI=1S/C3H7NO/c1-2-5-3-4-1/h4H,1-3H2",C1COCN1,WYNCHZVNFNFDNH-UHFFFAOYSA-N,6,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
537344,Valepotriate,422.5,C22H30O8,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3",CC(C)CC(=O)OC1C=C2C(C13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C,BDIAUFOIMFAIPU-UHFFFAOYSA-N,2,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
539170,Thiacremonone,160.19,C6H8O3S,"InChI=1S/C6H8O3S/c1-3-4(7)5(8)6(2,9)10-3/h7,9H,1-2H3",CC1=C(C(=O)C(S1)(C)O)O,JYMIRUWYSKOKRU-UHFFFAOYSA-N,5,0.5,2,NA,NA,NA,NA,3,NA,NA,167,NA,NA,NA,NA,251,NA,NA,2,5
540181,"3,5-Diacetyl-1,4-dihydrolutidine",193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-6-10(8(3)13)5-11(9(4)14)7(2)12-6/h12H,5H2,1-4H3",CC1=C(CC(=C(N1)C)C(=O)C)C(=O)C,SLZAMKNXRDJWLA-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
540327,Dihydroqinghaosu,284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3",CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C,BJDCWCLMFKKGEE-UHFFFAOYSA-N,12,2.5,4,NA,2,1,NA,6,NA,NA,219,NA,110,55,NA,329,NA,NA,4,13
540335,N-(4-(4-Methyl-1-piperazinyl)phenyl)-9-acridinamine,368.5,C24H24N4,"InChI=1S/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)",CN1CCN(CC1)C2=CC=C(C=C2)NC3=C4C=CC=CC4=NC5=CC=CC=C53,QZKGUNQLVFEEBA-UHFFFAOYSA-N,10,5,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
541197,"19-Norpregn-4-en-20-yn-3-one, 17-(acetyloxy)-, (17alpha)-",340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3",CC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,IMONTRJLAWHYGT-UHFFFAOYSA-N,8,3.5,3,1,NA,NA,NA,NA,NA,NA,173,58,NA,NA,NA,NA,NA,NA,2,4
541646,N-Methyllysine,160.21,C7H16N2O2,"InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)",CNCCCCC(C(=O)O)N,PQNASZJZHFPQLE-UHFFFAOYSA-N,4,-2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
541661,5-Nitrothiazole,130.13,C3H2N2O2S,InChI=1S/C3H2N2O2S/c6-5(7)3-1-4-2-8-3/h1-2H,C1=C(SC=N1)[N+](=O)[O-],VVVCJCRUFSIVHI-UHFFFAOYSA-N,7,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
542051,"2,5-Dimethoxy-4-propylamphetamine",237.34,C14H23NO2,"InChI=1S/C14H23NO2/c1-5-6-11-8-14(17-4)12(7-10(2)15)9-13(11)16-3/h8-10H,5-7,15H2,1-4H3",CCCC1=CC(=C(C=C1OC)CC(C)N)OC,UEEAUFJYLUJWQJ-UHFFFAOYSA-N,7,3.4,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
543502,11-Mercaptoundecanoic acid,218.36,C11H22O2S,"InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)",C(CCCCCS)CCCCC(=O)O,GWOLZNVIRIHJHB-UHFFFAOYSA-N,6,4,4,1,NA,1,NA,1,NA,NA,283,71,NA,71,NA,71,NA,NA,4,7
544716,1-Heptyl-2-methylcyclopropane,154.29,C11H22,"InChI=1S/C11H22/c1-3-4-5-6-7-8-11-9-10(11)2/h10-11H,3-9H2,1-2H3",CCCCCCCC1CC1C,DLKHSHJVEPOXDT-UHFFFAOYSA-N,3,5.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
544807,Pancratine,317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3",COC1CC2C3(C=C1)C(CN2C(C4=CC5=C(C=C34)OCO5)O)O,ZSTPNQLNQBRLQF-UHFFFAOYSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
545303,"7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione",276.4,C17H24O3,"InChI=1S/C17H24O3/c1-15(2,3)11-9-17(8-7-13(18)20-17)10-12(14(11)19)16(4,5)6/h9-10H,7-8H2,1-6H3",CC(C)(C)C1=CC2(CCC(=O)O2)C=C(C1=O)C(C)(C)C,ZTMZUYHXZPUDRF-UHFFFAOYSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
545800,"2,2,9-Trimethyldecane",184.36,C13H28,"InChI=1S/C13H28/c1-12(2)10-8-6-7-9-11-13(3,4)5/h12H,6-11H2,1-5H3",CC(C)CCCCCCC(C)(C)C,OFKVGIOPPPBWSB-UHFFFAOYSA-N,5,6.5,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
546976,"Hexadecanal, 2-methyl-",254.5,C17H34O,"InChI=1S/C17H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16-18/h16-17H,3-15H2,1-2H3",CCCCCCCCCCCCCCC(C)C=O,CTUHQRWBXMBEPD-UHFFFAOYSA-N,3,7.6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
547328,"Benzenemethanamine, 2-methoxy-N,N-dimethyl-",165.23,C10H15NO,"InChI=1S/C10H15NO/c1-11(2)8-9-6-4-5-7-10(9)12-3/h4-7H,8H2,1-3H3",CN(C)CC1=CC=CC=C1OC,SXQUOALEYCCTHW-UHFFFAOYSA-N,6,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
547494,2-Phenylthiazole,161.23,C9H7NS,InChI=1S/C9H7NS/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,C1=CC=C(C=C1)C2=NC=CS2,WYKHSBAVLOPISI-UHFFFAOYSA-N,7,2.6,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
548230,Octyl glucoside,292.37,C14H28O6,"InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3",CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O,HEGSGKPQLMEBJL-UHFFFAOYSA-N,5,1.4,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
549976,"2,2,6,6-Tetramethylpiperidin-1-ol",157.25,C9H19NO,"InChI=1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3",CC1(CCCC(N1O)(C)C)C,VUZNLSBZRVZGIK-UHFFFAOYSA-N,5,1.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,146,NA,NA,2,3
550206,1-(2-Furoyl)piperazine,180.2,C9H12N2O2,"InChI=1S/C9H12N2O2/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11/h1-2,7,10H,3-6H2",C1CN(CCN1)C(=O)C2=CC=CO2,SADPINFEWFPMEA-UHFFFAOYSA-N,8,0.1,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
550774,Pyrrolidine-2-carboxamide,114.15,C5H10N2O,"InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)",C1CC(NC1)C(=O)N,VLJNHYLEOZPXFW-UHFFFAOYSA-N,7,-0.9,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,2,2
550805,Hexylmethylpropylene,140.27,C10H20,"InChI=1S/C10H20/c1-4-6-7-8-9-10(3)5-2/h5H,4,6-9H2,1-3H3",CCCCCCC(=CC)C,CMLFMHBAUHOXAV-UHFFFAOYSA-N,2,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
550942,Tempamine,171.26,C9H19N2O,"InChI=1S/C9H19N2O/c1-8(2)5-7(10)6-9(3,4)11(8)12/h7H,5-6,10H2,1-4H3",CC1(CC(CC(N1[O])(C)C)N)C,XUXUHDYTLNCYQQ-UHFFFAOYSA-N,9,0.6,NA,NA,NA,3,NA,4,NA,NA,NA,NA,NA,229,NA,305,NA,NA,2,7
551434,Kurchine,342.6,C23H38N2,"InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3",CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)CN1C,UBWOPONWVXRTKE-UHFFFAOYSA-N,2,4.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
554197,"4-[2,3-Dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one",520.7,C29H44O8,"InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3",CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)O,NEFYSBQJYCICOG-UHFFFAOYSA-N,5,1,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
556808,Ethyl 4-nitrophenyl phosphoramidate,246.16,C8H11N2O5P,"InChI=1S/C8H11N2O5P/c1-2-14-16(9,13)15-8-5-3-7(4-6-8)10(11)12/h3-6H,2H2,1H3,(H2,9,13)",CCOP(=O)(N)OC1=CC=C(C=C1)[N+](=O)[O-],KUBWJGWIWGGEPZ-UHFFFAOYSA-N,4,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
556919,"6,10-Dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one",232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3",CC1=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C,HRYLQFBHBWLLLL-UHFFFAOYSA-N,8,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
558009,Schisanwilsonin I,514.6,C28H34O9,"InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3",CC=C(C)C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC,BKGUPIVDQHHVMV-UHFFFAOYSA-N,4,4.6,2,NA,NA,NA,NA,2,NA,NA,177,NA,NA,NA,NA,177,NA,NA,2,4
558221,(R)-Ar-Turmerone,216.32,C15H20O,"InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3",CC1=CC=C(C=C1)C(C)CC(=O)C=C(C)C,NAAJVHHFAXWBOK-UHFFFAOYSA-N,8,4,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,84,NA,337,NA,NA,2,5
558578,"Octahydropyrrolo[1,2-a]pyrazine",126.2,C7H14N2,"InChI=1S/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2",C1CC2CNCCN2C1,FTTATHOUSOIFOQ-UHFFFAOYSA-N,5,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
560126,6-Mercapto-1-hexanol,134.24,C6H14OS,"InChI=1S/C6H14OS/c7-5-3-1-2-4-6-8/h7-8H,1-6H2",C(CCCS)CCO,UGZAJZLUKVKCBM-UHFFFAOYSA-N,6,1.3,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
560326,Dimethyloxalylglycine,175.14,C6H9NO5,"InChI=1S/C6H9NO5/c1-11-4(8)3-7-5(9)6(10)12-2/h3H2,1-2H3,(H,7,9)",COC(=O)CNC(=O)C(=O)OC,BNJOZDZCRHCODO-UHFFFAOYSA-N,9,-0.3,3,NA,NA,1,NA,5,NA,NA,185,NA,NA,62,NA,308,NA,NA,3,9
562409,Calix[4]arene,424.5,C28H24O4,"InChI=1S/C28H24O4/c29-25-17-5-1-6-18(25)14-20-8-3-10-22(27(20)31)16-24-12-4-11-23(28(24)32)15-21-9-2-7-19(13-17)26(21)30/h1-12,29-32H,13-16H2",C1C2=C(C(=CC=C2)CC3=C(C(=CC=C3)CC4=CC=CC(=C4O)CC5=CC=CC1=C5O)O)O,YPNHVQZZPXPQOS-UHFFFAOYSA-N,5,6.3,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,140,NA,NA,2,3
563287,Dehydroshizukanolide,228.29,C15H16O2,"InChI=1S/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3",CC1=C2CC3C(=C)C4CC4C3(C=C2OC1=O)C,OVEQSZKTJIUNHZ-UHFFFAOYSA-N,2,2.3,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
564920,Phenyl ethenesulfonate,184.21,C8H8O3S,"InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2",C=CS(=O)(=O)OC1=CC=CC=C1,CILDJVVXNMDAGY-UHFFFAOYSA-N,8,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
565492,"trans,trans-1,6-Dimethylspiro[4.5]decane",166.3,C12H22,"InChI=1S/C12H22/c1-10-6-3-4-8-12(10)9-5-7-11(12)2/h10-11H,3-9H2,1-2H3",CC1CCCCC12CCCC2C,NENGYSBMMAAPSK-UHFFFAOYSA-N,2,5.3,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
565708,"N5,N6-Bis(2-Fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine",340.29,C16H10F2N6O,"InChI=1S/C16H10F2N6O/c17-9-5-1-3-7-11(9)19-13-14(20-12-8-4-2-6-10(12)18)22-16-15(21-13)23-25-24-16/h1-8H,(H,19,21,23)(H,20,22,24)",C1=CC=C(C(=C1)NC2=NC3=NON=C3N=C2NC4=CC=CC=C4F)F,OEGJBRZAJRPPHL-UHFFFAOYSA-N,5,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
567907,3-(2-Morpholinoethylamino)-4-methyl-6-(2-hydroxyphenyl)pyridazine,314.4,C17H22N4O2,"InChI=1S/C17H22N4O2/c1-13-12-15(14-4-2-3-5-16(14)22)19-20-17(13)18-6-7-21-8-10-23-11-9-21/h2-5,12,22H,6-11H2,1H3,(H,18,20)",CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3O,REFZROXNVUOVOR-UHFFFAOYSA-N,1,1.7,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
568416,4-(4-Chloro-2-methylphenoxy)-N-hydroxybutanamide,243.68,C11H14ClNO3,"InChI=1S/C11H14ClNO3/c1-8-7-9(12)4-5-10(8)16-6-2-3-11(14)13-15/h4-5,7,15H,2-3,6H2,1H3,(H,13,14)",CC1=C(C=CC(=C1)Cl)OCCCC(=O)NO,JHSXDAWGLCZYSM-UHFFFAOYSA-N,9,2.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
571509,Phenylglycine methyl ester,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c1-12-9(11)7-10-8-5-3-2-4-6-8/h2-6,10H,7H2,1H3",COC(=O)CNC1=CC=CC=C1,SZJUWKPNWWCOPG-UHFFFAOYSA-N,5,0.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
573380,Methyl aspidofractinine-3-carboxylate,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3",COC(=O)C1CC23CCCN4C2C5(C1(CC3)NC6=CC=CC=C65)CC4,IYLRRIUNGGQRTN-UHFFFAOYSA-N,3,2.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
574211,Upjohn 170t (high melting),736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3",CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-UHFFFAOYSA-N,6,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
574780,"1-[2-(3,4-Dichlorophenyl)ethyl]-4-methylpiperazine",273.2,C13H18Cl2N2,"InChI=1S/C13H18Cl2N2/c1-16-6-8-17(9-7-16)5-4-11-2-3-12(14)13(15)10-11/h2-3,10H,4-9H2,1H3",CN1CCN(CC1)CCC2=CC(=C(C=C2)Cl)Cl,SUIZRDJCBVPASY-UHFFFAOYSA-N,8,3.3,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,90,NA,NA,2,2
574839,"Propionamide, N-(4-tolyl)-3-imino-3-dimethylamino-",219.28,C12H17N3O,"InChI=1S/C12H17N3O/c1-9-4-6-10(7-5-9)14-12(16)8-11(13)15(2)3/h4-7,13H,8H2,1-3H3,(H,14,16)",CC1=CC=C(C=C1)NC(=O)CC(=N)N(C)C,CRQIGDUCLLLZCJ-UHFFFAOYSA-N,1,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
577018,"Imidazo[1,2-a]pyrimidine",119.12,C6H5N3,InChI=1S/C6H5N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H,C1=CN2C=CN=C2N=C1,INSWZAQOISIYDT-UHFFFAOYSA-N,7,1.1,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,NA,NA,NA,1,2
577022,"5H-Pyrrolo[3,2-d]pyrimidine",119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-8-6-3-7-4-9-5(1)6/h1-4,8H",C1=CNC2=CN=CN=C21,KDOPAZIWBAHVJB-UHFFFAOYSA-N,4,0.4,1,NA,NA,4,NA,5,NA,NA,69,NA,NA,276,NA,345,NA,NA,3,10
577392,"1,2,4-Triazolo[4,3-b]pyridazine",120.11,C5H4N4,InChI=1S/C5H4N4/c1-2-5-8-6-4-9(5)7-3-1/h1-4H,C1=CC2=NN=CN2N=C1,YRACHDVMKITFAZ-UHFFFAOYSA-N,4,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
577403,N-Methyl-1-phenylethanamine,135.21,C9H13N,"InChI=1S/C9H13N/c1-8(10-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3",CC(C1=CC=CC=C1)NC,RCSSHZGQHHEHPZ-UHFFFAOYSA-N,7,1.7,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
578152,Dihydroagathic acid,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)",CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CC(=O)O,HPQKNJHVWUWAOR-UHFFFAOYSA-N,4,4.7,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
578549,Emmolic acid,486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)",CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O,WLCHQSHZHFLMJH-UHFFFAOYSA-N,5,7.6,1,1,NA,NA,NA,NA,NA,NA,87,87,NA,NA,NA,NA,NA,NA,2,2
579826,Methyl hinokiate,248.36,C16H24O2,"InChI=1S/C16H24O2/c1-14(2)7-5-8-15(3)9-6-11(13(17)18-4)12-10-16(12,14)15/h6,12H,5,7-10H2,1-4H3",CC1(CCCC2(C13CC3C(=CC2)C(=O)OC)C)C,RYUNKXCKMNQCED-UHFFFAOYSA-N,1,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
580358,Neronine,345.3,C18H19NO6,"InChI=1S/C18H19NO6/c1-19-4-3-8-5-10(20)15-13(14(8)19)12-9(18(21)25-15)6-11-16(17(12)22-2)24-7-23-11/h5-6,10,13-15,20H,3-4,7H2,1-2H3",CN1CCC2=CC(C3C(C21)C4=C(C5=C(C=C4C(=O)O3)OCO5)OC)O,IXBYFHYUXZLERW-UHFFFAOYSA-N,1,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
581481,"4a,4b-Dimethylhexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone",252.23,C10H12N4O4,"InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)4-10(9,2)6(16)14-8(18)12-4/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)",CC12C(C3C1(C(=O)NC(=O)N3)C)NC(=O)NC2=O,ASJWEHCPLGMOJE-UHFFFAOYSA-N,4,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
581760,3-Thiopheneboronic acid,127.96,C4H5BO2S,"InChI=1S/C4H5BO2S/c6-5(7)4-1-2-8-3-4/h1-3,6-7H",B(C1=CSC=C1)(O)O,QNMBSXGYAQZCTN-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
581866,2-Amino-4-chloropyridine,128.56,C5H5ClN2,"InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)",C1=CN=C(C=C1Cl)N,RQMWVVBHJMUJNZ-UHFFFAOYSA-N,7,1.1,3,1,NA,7,NA,7,3,NA,202,67,NA,472,NA,472,202,NA,5,21
582331,(1h-Indol-2-ylmethyl)amine,146.19,C9H10N2,"InChI=1S/C9H10N2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,11H,6,10H2",C1=CC=C2C(=C1)C=C(N2)CN,RNAODKZCUVVPEN-UHFFFAOYSA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
583586,Pyrethrin,372.5,C22H28O5,"InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3",CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C,VJFUPGQZSXIULQ-UHFFFAOYSA-N,11,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
584547,6alpha-Methylprednisolone acetate,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3",CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,PLBHSZGDDKCEHR-UHFFFAOYSA-N,8,2.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,1,4
585058,4-Mercaptobenzonitrile,135.19,C7H5NS,"InChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H",C1=CC(=CC=C1C#N)S,MVPUXVBBHWUOFS-UHFFFAOYSA-N,5,2.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
586229,"Thiazolo[5,4-d]pyrimidine",137.16,C5H3N3S,InChI=1S/C5H3N3S/c1-4-5(7-2-6-1)9-3-8-4/h1-3H,C1=C2C(=NC=N1)SC=N2,CDGFEINVQHEUQV-UHFFFAOYSA-N,3,1,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
586537,"6-Chromanol, 2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-",402.7,C27H46O2,"InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3",CC1=CC(=CC2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)O,GZIFEOYASATJEH-UHFFFAOYSA-N,7,10,5,2,NA,NA,NA,6,NA,NA,334,134,NA,NA,NA,401,NA,NA,3,13
586675,"3,6,9,15-Tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-triene",206.29,C11H18N4,"InChI=1S/C11H18N4/c1-2-10-8-13-6-4-12-5-7-14-9-11(3-1)15-10/h1-3,12-14H,4-9H2",C1CNCC2=NC(=CC=C2)CNCCN1,LNMUPMQUMCDOKO-UHFFFAOYSA-N,4,-1,1,NA,NA,NA,NA,3,NA,NA,85,NA,NA,NA,NA,256,NA,NA,2,4
588229,"Naphthalen-2-yl-acetic acid, 6-hydroxy-6-methyl-cyclodecyl ester",354.5,C23H30O3,"InChI=1S/C23H30O3/c1-23(25)14-6-4-10-21(11-5-7-15-23)26-22(24)17-18-12-13-19-8-2-3-9-20(19)16-18/h2-3,8-9,12-13,16,21,25H,4-7,10-11,14-15,17H2,1H3",CC1(CCCCC(CCCC1)OC(=O)CC2=CC3=CC=CC=C3C=C2)O,FLCATKSFGSRDQV-UHFFFAOYSA-N,1,5.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
588295,"2,4(1H,3H)-Pyrimidinedione, dihydro-1,3-dimethyl-",142.16,C6H10N2O2,"InChI=1S/C6H10N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H2,1-2H3",CN1CCC(=O)N(C1=O)C,BVYOHIBNWMCUSW-UHFFFAOYSA-N,5,-0.8,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
588355,"1,2,3,4-Benzenetetrol",142.11,C6H6O4,"InChI=1S/C6H6O4/c7-3-1-2-4(8)6(10)5(3)9/h1-2,7-10H",C1=CC(=C(C(=C1O)O)O)O,VERMEZLHWFHDLK-UHFFFAOYSA-N,4,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
589075,2-Fluoro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide,296.3,C18H17FN2O,"InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22)",CC1=C(C2=CC=CC=C2N1)CCNC(=O)C3=CC=CC=C3F,UXRKUKRXVWJFER-UHFFFAOYSA-N,9,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
589280,2-Phenyloxazole,145.16,C9H7NO,InChI=1S/C9H7NO/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-7H,C1=CC=C(C=C1)C2=NC=CO2,RQCBPOPQTLHDFC-UHFFFAOYSA-N,6,2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,1,1
589313,2-(1H-Imidazol-2-yl)pyridine,145.16,C8H7N3,"InChI=1S/C8H7N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h1-6H,(H,10,11)",C1=CC=NC(=C1)C2=NC=CN2,SZXUTTGMFUSMCE-UHFFFAOYSA-N,6,0.7,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
589669,7-Methyl-1-indanone,146.19,C10H10O,"InChI=1S/C10H10O/c1-7-3-2-4-8-5-6-9(11)10(7)8/h2-4H,5-6H2,1H3",CC1=C2C(=CC=C1)CCC2=O,DOXALDISRDZGNV-UHFFFAOYSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
589745,"3-Phenyl-4,5-dihydro-1H-pyrazole",146.19,C9H10N2,"InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-5,10H,6-7H2",C1CNN=C1C2=CC=CC=C2,AZPXELGXAFZFPC-UHFFFAOYSA-N,2,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
590397,N-(Phenylseleno)phthalimide,302.2,C14H9NO2Se,InChI=1S/C14H9NO2Se/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h1-9H,C1=CC=C(C=C1)[Se]N2C(=O)C3=CC=CC=C3C2=O,TYZFQSLJTWPSDS-UHFFFAOYSA-N,8,NULL,2,1,NA,NA,NA,1,NA,1,172,86,NA,NA,NA,86,NA,86,4,5
591309,Epishyobunone,220.35,C15H24O,"InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3",CC(C)C1CCC(C(C1=O)C(=C)C)(C)C=C,GWHRSRIPLDHJHR-UHFFFAOYSA-N,6,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
591622,"Acetamide, N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-",209.24,C11H15NO3,"InChI=1S/C11H15NO3/c1-8(13)12-6-5-9-3-4-10(14)11(7-9)15-2/h3-4,7,14H,5-6H2,1-2H3,(H,12,13)",CC(=O)NCCC1=CC(=C(C=C1)O)OC,LPMUFBLEYLSXFN-UHFFFAOYSA-N,4,0.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,3
592735,Alkergot,591.7,C33H45N5O5,"InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)",CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O,YLXBZBPHTNJZQE-UHFFFAOYSA-N,5,3.5,17,12,NA,NA,NA,1,NA,NA,1338,945,NA,NA,NA,79,NA,NA,3,30
592744,"3,4,5-Trihydroxybenzhydrazide",184.15,C7H8N2O4,"InChI=1S/C7H8N2O4/c8-9-7(13)3-1-4(10)6(12)5(11)2-3/h1-2,10-12H,8H2,(H,9,13)",C1=C(C=C(C(=C1O)O)O)C(=O)NN,FBCVSPDPLQWYJV-UHFFFAOYSA-N,8,-0.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
594590,4-(1-Piperazinyl)-1H-indole,201.27,C12H15N3,"InChI=1S/C12H15N3/c1-2-11-10(4-5-14-11)12(3-1)15-8-6-13-7-9-15/h1-5,13-14H,6-9H2",C1CN(CCN1)C2=CC=CC3=C2C=CN3,YZKSXUIOKWQABW-UHFFFAOYSA-N,10,2.2,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
594832,1H-Indole-2-carboxamide,160.17,C9H8N2O,"InChI=1S/C9H8N2O/c10-9(12)8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,(H2,10,12)",C1=CC=C2C(=C1)C=C(N2)C(=O)N,VFHUJFBEFDVZPJ-UHFFFAOYSA-N,5,1.7,1,1,NA,1,NA,1,NA,NA,77,77,NA,77,NA,77,NA,NA,4,4
597768,"3,5-Dihydroxyphenylacetic acid",168.15,C8H8O4,"InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)",C1=C(C=C(C=C1O)O)CC(=O)O,IOVOJJDSFSXJQN-UHFFFAOYSA-N,4,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
598452,3-Fluoro-4-hydroxy-5-methoxybenzaldehyde,170.14,C8H7FO3,"InChI=1S/C8H7FO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3",COC1=C(C(=CC(=C1)C=O)F)O,OOGOFUKAJDPHDJ-UHFFFAOYSA-N,6,1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
598975,3-Pyridyl ether,172.18,C10H8N2O,InChI=1S/C10H8N2O/c1-3-9(7-11-5-1)13-10-4-2-6-12-8-10/h1-8H,C1=CC(=CN=C1)OC2=CN=CC=C2,VZUJTDYSGISPLP-UHFFFAOYSA-N,6,1.3,1,NA,NA,2,NA,1,NA,NA,89,NA,NA,177,NA,89,NA,NA,3,4
599482,"7-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole",202.25,C12H14N2O,"InChI=1S/C12H14N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6,13-14H,4-5,7H2,1H3",COC1=CC2=C(C=C1)C3=C(N2)CNCC3,SCIRNASYBOGBOO-UHFFFAOYSA-N,6,1.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,100,NA,100,100,NA,3,3
599941,"2H-1-Benzopyran-2-one, 3,4-dimethyl-",174.2,C11H10O2,"InChI=1S/C11H10O2/c1-7-8(2)11(12)13-10-6-4-3-5-9(7)10/h3-6H,1-2H3",CC1=C(C(=O)OC2=CC=CC=C12)C,LOSXCMMIKDHEHC-UHFFFAOYSA-N,4,2.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
600848,4-(Trifluoromethoxy)aniline,177.12,C7H6F3NO,"InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2",C1=CC(=CC=C1N)OC(F)(F)F,XUJFOSLZQITUOI-UHFFFAOYSA-N,7,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
602152,Isomucronulatol,302.32,C17H18O5,"InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3",COC1=C(C(=C(C=C1)C2CC3=C(C=C(C=C3)O)OC2)O)OC,NQRBAPDEZYMKFL-UHFFFAOYSA-N,9,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
602730,"5-(2,5,5,8a-Tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,14,16-17H,6-7,9-13H2,1-5H3,(H,21,22)",CC1=CCC2C(CCCC2(C1CCC(C)CC(=O)O)C)(C)C,FEENGIUGOPKQTF-UHFFFAOYSA-N,3,6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
603026,"6-Amino-1,3-diethylpyrimidine-2,4(1H,3H)-dione",183.21,C8H13N3O2,"InChI=1S/C8H13N3O2/c1-3-10-6(9)5-7(12)11(4-2)8(10)13/h5H,3-4,9H2,1-2H3",CCN1C(=CC(=O)N(C1=O)CC)N,WPEWOBMDJKQYJK-UHFFFAOYSA-N,3,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
604519,Ipidacrine,188.27,C12H16N2,"InChI=1S/C12H16N2/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12/h1-7H2,(H2,13,14)",C1CCC2=C(C1)C(=C3CCCC3=N2)N,YLUSMKAJIQOXPV-UHFFFAOYSA-N,13,2.1,15,3,NA,1,NA,NA,1,NA,1140,247,NA,82,NA,NA,82,NA,4,20
606283,Drimane,208.38,C15H28,"InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3",CC1CCC2C(CCCC2(C1C)C)(C)C,CVRSZZJUWRLRDE-UHFFFAOYSA-N,5,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
608273,"3-Methyl-7H-furo[3,2-g]chromen-7-one",200.19,C12H8O3,"InChI=1S/C12H8O3/c1-7-6-14-11-5-10-8(4-9(7)11)2-3-12(13)15-10/h2-6H,1H3",CC1=COC2=C1C=C3C=CC(=O)OC3=C2,NHIJIVPEMQAWBA-UHFFFAOYSA-N,8,2.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
608487,6-Trifluoromethyloxindole,201.14,C9H6F3NO,"InChI=1S/C9H6F3NO/c10-9(11,12)6-2-1-5-3-8(14)13-7(5)4-6/h1-2,4H,3H2,(H,13,14)",C1C2=C(C=C(C=C2)C(F)(F)F)NC1=O,LZPKWQOLOCLSBO-UHFFFAOYSA-N,6,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
610072,"1,5,5,8-Tetramethyltricyclo[5.4.0.0^{4,8}]undecan-7-ol",222.37,C15H26O,"InChI=1S/C15H26O/c1-12(2)10-15(16)13(3)7-5-8-14(15,4)11(12)6-9-13/h11,16H,5-10H2,1-4H3",CC1(CC2(C3(CCCC2(C1CC3)C)C)O)C,QOXUIQMPPDIDGM-UHFFFAOYSA-N,4,4,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
610148,Taraxasterin,426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3",CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-UHFFFAOYSA-N,5,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
610378,"Dibenzo[a,c]cyclooctene, 5,6,7,8-tetrahydro-",208.3,C16H16,"InChI=1S/C16H16/c1-2-8-14-10-4-6-12-16(14)15-11-5-3-9-13(15)7-1/h3-6,9-12H,1-2,7-8H2",C1CCC2=CC=CC=C2C3=CC=CC=C3C1,CZYWAPBZHJZHJD-UHFFFAOYSA-N,4,5.6,4,NA,NA,1,NA,4,1,NA,280,NA,NA,70,NA,280,70,NA,4,10
610479,Tolfenamic acid,261.7,C14H12ClNO2,"InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)",CC1=C(C=CC=C1Cl)NC2=CC=CC=C2C(=O)O,YEZNLOUZAIOMLT-UHFFFAOYSA-N,14,5.2,17,2,1,1,NA,3,NA,NA,1104,130,65,65,NA,195,NA,NA,5,24
610874,1-Methoxy-2-(2-phenylethenyl)benzene,210.27,C15H14O,"InChI=1S/C15H14O/c1-16-15-10-6-5-9-14(15)12-11-13-7-3-2-4-8-13/h2-12H,1H3",COC1=CC=CC=C1C=CC2=CC=CC=C2,FLQOKJWUYDGZIT-UHFFFAOYSA-N,4,4.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
612548,Camelliagenin A,474.7,C30H50O4,"InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3",CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)O)CO)O)C)C)(C)C)O)C)C,CTNHZEZBBGIUJB-UHFFFAOYSA-N,6,5.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
612743,"Eseroline, (4-isopropylphenyl)carbamate",379.5,C23H29N3O2,"InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)",CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N(C4C3(CCN4C)C)C,NKJRRVBTMYRXRB-UHFFFAOYSA-N,4,3.4,15,4,NA,2,NA,7,NA,NA,1234,329,NA,165,NA,576,NA,NA,4,28
613145,(10-[(Acetyloxy)methyl]-9-anthryl)methyl acetate,322.4,C20H18O4,"InChI=1S/C20H18O4/c1-13(21)23-11-19-15-7-3-5-9-17(15)20(12-24-14(2)22)18-10-6-4-8-16(18)19/h3-10H,11-12H2,1-2H3",CC(=O)OCC1=C2C=CC=CC2=C(C3=CC=CC=C31)COC(=O)C,BVPQUFPFMVPKTA-UHFFFAOYSA-N,5,3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,57,NA,57,NA,NA,2,2
614838,Morphinan,227.34,C16H21N,"InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2",C1CCC23CCNC(C2C1)CC4=CC=CC=C34,INAXVFBXDYWQFN-UHFFFAOYSA-N,4,3,1,NA,NA,5,NA,5,NA,NA,70,NA,NA,352,NA,352,NA,NA,3,11
615376,Habranthine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3",CN1CC(C23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O)O,YLFKDWVECRVHGB-UHFFFAOYSA-N,2,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
616324,"1,3-Benzenediol, 2-[5-methyl-2-(1-methylethyl)cyclohexyl]-5-pentyl-",318.5,C21H34O2,"InChI=1S/C21H34O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h12-15,17-18,22-23H,5-11H2,1-4H3",CCCCCC1=CC(=C(C(=C1)O)C2CC(CCC2C(C)C)C)O,LXIXAVCVBZBXIY-UHFFFAOYSA-N,3,7.5,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,NA,NA,2,2
617473,5-Hydroxy-6-methoxy-2-methyl-3-phenylbenzofuran,254.28,C16H14O3,"InChI=1S/C16H14O3/c1-10-16(11-6-4-3-5-7-11)12-8-13(17)15(18-2)9-14(12)19-10/h3-9,17H,1-2H3",CC1=C(C2=CC(=C(C=C2O1)OC)O)C3=CC=CC=C3,DGWJMRXLDPVLRI-UHFFFAOYSA-N,3,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
619018,5-Bromo-4-chloro-1H-indol-3-yl beta-D-galactopyranoside,408.63,C14H15BrClNO6,"InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2",C1=CC(=C(C2=C1NC=C2OC3C(C(C(C(O3)CO)O)O)O)Cl)Br,OPIFSICVWOWJMJ-UHFFFAOYSA-N,3,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
619165,"10-Acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",498.7,C32H50O4,"InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)",CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C,RIXNFYQZWDGQAE-UHFFFAOYSA-N,4,8.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
619166,"Olean-12-en-28-oic acid, 3-hydroxy-, (3beta)-",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)O)C,MIJYXULNPSFWEK-UHFFFAOYSA-N,5,7.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
619407,"4a-(Hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol",506.7,C30H50O6,"InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3",CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C,DZVVEETZRZUXLI-UHFFFAOYSA-N,2,3.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
619834,3'-Methoxyflavone,252.26,C16H12O3,"InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3",COC1=CC=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2,KIEVPIBIYKKJRJ-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
620758,"1-Hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid",358.5,C22H30O4,"InChI=1S/C22H30O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h11-12,15-16,23H,5-10H2,1-4H3,(H,24,25)",CCCCCC1=CC2=C(C3C=C(CCC3C(O2)(C)C)C)C(=C1C(=O)O)O,UCONUSSAWGCZMV-UHFFFAOYSA-N,3,7,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,2,2
620859,"1H,6H-5,11b-Ethano[1,3]dioxolo[4,5-j]phenanthridine, 2,3,4,4a-tetrahydro-, (4aR,5S,11bR)-",257.329,C16H19NO2,"InChI=1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2",C1CCC23CCN(C2C1)CC4=CC5=C(C=C34)OCO5,BTBHTKZYHPDQSN-UHFFFAOYSA-N,4,3,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,NA,NA,NA,1,2
621620,4-Methoxy-2-fluorobenzylcyanide,262.3,C15H18O4,"InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3",CC1C2C(CC3(C=CC(=O)C(=C3C2OC1=O)C)C)O,LUHMMHZLDLBAKX-UHFFFAOYSA-N,4,1.1,NA,1,NA,1,NA,1,NA,NA,NA,76,NA,76,NA,76,NA,NA,3,3
622545,Cannabivarin,282.4,C19H22O2,"InChI=1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3",CCCC1=CC(=C2C(=C1)OC(C3=C2C=C(C=C3)C)(C)C)O,SVTKBAIRFMXQQF-UHFFFAOYSA-N,7,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
622688,(+)-Lysergic acid,268.31,C16H16N2O2,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)",CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O,ZAGRKAFMISFKIO-UHFFFAOYSA-N,5,0,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
622987,"9,10-Dihydrolysergic acid",270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)",CN1CC(CC2C1CC3=CNC4=CC=CC2=C34)C(=O)O,ORBSYPFBZQJNJE-UHFFFAOYSA-N,4,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
624669,"1,8-Dihydroxy-2-methyl-3-(4-methylpentanoyl)phenanthrene-9,10-dione",352.4,C21H20O5,"InChI=1S/C21H20O5/c1-10(2)7-8-15(22)13-9-14-12-5-4-6-16(23)17(12)20(25)21(26)18(14)19(24)11(13)3/h4-6,9-10,23-24H,7-8H2,1-3H3",CC1=C(C=C2C3=C(C(=CC=C3)O)C(=O)C(=O)C2=C1O)C(=O)CCC(C)C,UJTRABFYSZAGLW-UHFFFAOYSA-N,4,4.7,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
625225,Buphanisin B678018K241,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3",COC1CC2C3(CCN2CC4=CC5=C(C=C43)OCO5)C=C1,HATSAIPBKRRCME-UHFFFAOYSA-N,1,2.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
625305,Citrostadienol,426.7,C30H50O,"InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3",CC=C(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)O)C)C)C(C)C,LPZCCMIISIBREI-UHFFFAOYSA-N,3,9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
626783,N-(1-Pyrenyl)maleimide,297.3,C20H11NO2,InChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H,C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)N5C(=O)C=CC5=O,YXKWRQLPBHVBRP-UHFFFAOYSA-N,8,4.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
627910,Ovalitenone,338.3,C19H14O6,"InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3",COC1=C(C=CC2=C1C=CO2)C(=O)CC(=O)C3=CC4=C(C=C3)OCO4,SDJBCBKWKASUCJ-UHFFFAOYSA-N,7,3.3,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
629056,Dihydrofluorescein diacetate,418.4,C24H18O7,"InChI=1S/C24H18O7/c1-13(25)29-15-7-9-19-21(11-15)31-22-12-16(30-14(2)26)8-10-20(22)23(19)17-5-3-4-6-18(17)24(27)28/h3-12,23H,1-2H3,(H,27,28)",CC(=O)OC1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)OC(=O)C)C4=CC=CC=C4C(=O)O,YKSJJXGQHSESKB-UHFFFAOYSA-N,4,3.9,2,NA,NA,1,NA,2,NA,NA,158,NA,NA,79,NA,158,NA,NA,3,5
629964,"4',5,7,8-Tetramethoxyflavone",342.3,C19H18O6,"InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC,DDGJUTBQQURRGE-UHFFFAOYSA-N,7,3.1,1,2,NA,NA,NA,1,NA,NA,88,175,NA,NA,NA,88,NA,NA,3,4
631015,Lauroscholtzine,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3",CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC,ZFLRVRLYWHNAEC-UHFFFAOYSA-N,4,3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
632135,Isosinensetin,372.4,C20H20O7,"InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3OC)OC)OC)OC,UYCWETIUOAGWIL-UHFFFAOYSA-N,9,3,1,2,NA,NA,NA,1,NA,NA,85,169,NA,NA,NA,85,NA,NA,3,4
632255,Pebrellin,374.3,C19H18O8,"InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)OC,AREVFHPDZQHBHI-UHFFFAOYSA-N,6,2.9,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
633097,Kenalog,434.5,C24H31FO6,"InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3",CC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C,YNDXUCZADRHECN-UHFFFAOYSA-N,8,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
634353,Robustol,412.6,C26H36O4,"InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2",C1CCCCCCCC2=CC(=C(C(=C2)O)OC3=CC(=CC(=C3)O)CCCCCC1)O,ORJQIEGXRFXFHY-UHFFFAOYSA-N,3,9.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
634470,Schisandrol B,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3",CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3,ZWRRJEICIPUPHZ-UHFFFAOYSA-N,6,3.9,2,1,1,NA,NA,2,NA,NA,142,71,71,NA,NA,142,NA,NA,4,6
636278,Phthalocyanine Lead,720,C32H16N8Pb,InChI=1S/C32H16N8.Pb/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2,C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C6N4[Pb]N7C(=NC2=N3)C8=CC=CC=C8C7=NC9=NC(=N6)C1=CC=CC=C19,WSQYJDCCFQPFJC-UHFFFAOYSA-N,3,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
636363,Urea-13C,61.048,CH4N2O,"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1",[13C](=O)(N)N,XSQUKJJJFZCRTK-OUBTZVSYSA-N,8,-1.4,1,NA,NA,2,NA,NA,NA,NA,54,NA,NA,107,NA,NA,NA,NA,2,3
636392,Pentetoreotide,1394.6,C63H87N13O19S2,"InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)",CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)O,CNLWNYCFDMAZCB-UHFFFAOYSA-N,5,-9.4,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
636397,Theprubicin,627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@H]6CCCCO6,KMSKQZKKOZQFFG-HSUXVGOQSA-N,9,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
636403,Carbenoxolone,570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-WBXJDKIVSA-N,13,6.4,5,1,1,7,NA,14,1,NA,284,62,57,397,NA,794,62,NA,6,29
636411,Tenatoprazole,346.4,C16H18N4O3S,"InChI=1S/C16H18N4O3S/c1-9-7-17-12(10(2)14(9)23-4)8-24(21)16-18-11-5-6-13(22-3)19-15(11)20-16/h5-7H,8H2,1-4H3,(H,18,19,20)",CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=CC(=N3)OC,ZBFDAUIVDSSISP-UHFFFAOYSA-N,9,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
636456,"[1,2,4]Triazolo[1,5-a]pyrimidine",120.11,C5H4N4,InChI=1S/C5H4N4/c1-2-6-5-7-4-8-9(5)3-1/h1-4H,C1=CN2C(=NC=N2)N=C1,SRNKZYRMFBGSGE-UHFFFAOYSA-N,6,0.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
636458,Furanodiene,216.32,C15H20O,"InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7+,12-6+",C/C/1=C\\CC2=C(C/C(=C/CC1)/C)OC=C2C,VMDXHYHOJPKFEK-IAVOFVOCSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
636731,Jiadifenin,338.31,C16H18O8,"InChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10+,13-,14+,15+,16+/m0/s1",C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)O[C@@]3(C(=O)OC)O,RVLZTXZDKYFFMN-DYQQQXBFSA-N,4,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
636750,gamma-Asarone,208.25,C12H16O3,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3",COC1=CC(=C(C=C1CC=C)OC)OC,AUNAUZZQBAIQFJ-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
636822,alpha-Asarone,208.25,C12H16O3,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+",C/C=C/C1=CC(=C(C=C1OC)OC)OC,RKFAZBXYICVSKP-AATRIKPKSA-N,14,3,12,2,NA,4,NA,8,NA,NA,818,136,NA,273,NA,545,NA,NA,4,26
636970,Camalexin,200.26,C11H8N2S,"InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H",C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3,IYODIJVWGPRBGQ-UHFFFAOYSA-N,9,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
637026,Desformylflustrabromine,321.25,C16H21BrN2,"InChI=1S/C16H21BrN2/c1-5-16(2,3)15-13(8-9-18-4)12-7-6-11(17)10-14(12)19-15/h5-7,10,18-19H,1,8-9H2,2-4H3",CC(C)(C=C)C1=C(C2=C(N1)C=C(C=C2)Br)CCNC,GQHSCJUTJKLZPX-UHFFFAOYSA-N,7,4.6,2,1,NA,1,NA,NA,NA,NA,165,83,NA,83,NA,NA,NA,NA,3,4
637090,Crotonic acid,86.09,C4H6O2,"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+",C/C=C/C(=O)O,LDHQCZJRKDOVOX-NSCUHMNNSA-N,14,0.7,NA,NA,1,NA,NA,2,NA,NA,NA,NA,77,NA,NA,154,NA,NA,2,3
637098,Maximol A,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m1/s1",C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O,LILPTCHQLRKZNG-CKKRXTSSSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
637125,trans-Communic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20-/m0/s1",C/C(=C\\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)/C=C,YGBZFOQXPOGACY-VWVSFFKRSA-N,5,5.7,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
637213,Rhapontin,420.4,C21H24O9,"InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1",COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,GKAJCVFOJGXVIA-DXKBKAGUSA-N,9,0.5,2,NA,NA,1,NA,1,NA,NA,151,NA,NA,75,NA,75,NA,NA,3,4
637234,alpha-Boswellic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1",C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C,BZXULBWGROURAF-IKNLXHIFSA-N,7,8.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
637237,"7-Megastigmene-3,5,6,9-tetraol",244.33,C13H24O4,"InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10-,12+,13+/m0/s1",C[C@@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)O)O,CTCKPFXFWVNGLG-DWFSUXBBSA-N,4,0.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
637429,Calebin A,384.4,C21H20O7,"InChI=1S/C21H20O7/c1-26-19-11-14(4-8-17(19)23)3-7-16(22)13-28-21(25)10-6-15-5-9-18(24)20(12-15)27-2/h3-12,23-24H,13H2,1-2H3/b7-3+,10-6+",COC1=C(C=CC(=C1)/C=C/C(=O)COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,UYEWRTKHKAVRDI-ASVGJQBISA-N,7,3.3,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
637511,Cinnamaldehyde,132.16,C9H8O,InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+,C1=CC=C(C=C1)/C=C/C=O,KJPRLNWUNMBNBZ-QPJJXVBHSA-N,16,1.9,18,3,1,9,NA,18,NA,NA,988,165,55,494,NA,988,NA,NA,5,49
637517,Elaidic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+",CCCCCCCC/C=C/CCCCCCCC(=O)O,ZQPPMHVWECSIRJ-MDZDMXLPSA-N,13,6.5,2,3,NA,1,NA,3,NA,NA,130,195,NA,65,NA,195,NA,NA,4,9
637540,2-Hydroxycinnamic acid,164.16,C9H8O3,"InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+",C1=CC=C(C(=C1)/C=C/C(=O)O)O,PMOWTIHVNWZYFI-AATRIKPKSA-N,14,1.5,2,NA,NA,NA,NA,2,NA,NA,151,NA,NA,NA,NA,151,NA,NA,2,4
637541,3-Hydroxycinnamic acid,164.16,C9H8O3,"InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+",C1=CC(=CC(=C1)O)/C=C/C(=O)O,KKSDGJDHHZEWEP-SNAWJCMRSA-N,12,1.8,2,NA,NA,NA,NA,3,NA,NA,160,NA,NA,NA,NA,240,NA,NA,2,5
637542,4-Hydroxycinnamic acid,164.16,C9H8O3,"InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+",C1=CC(=CC=C1/C=C/C(=O)O)O,NGSWKAQJJWESNS-ZZXKWVIFSA-N,13,1.5,27,5,1,10,NA,26,NA,NA,1526,283,57,565,NA,1469,NA,NA,5,69
637552,"(S)-[(2R,4R,5S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m1/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O,LOUPRKONTZGTKE-FQZPYLGXSA-N,13,2.9,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
637563,Anethole,148.2,C10H12O,"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+",C/C=C/C1=CC=C(C=C1)OC,RUVINXPYWBROJD-ONEGZZNKSA-N,16,3.3,6,NA,NA,1,NA,4,NA,NA,386,NA,NA,64,NA,257,NA,NA,3,11
637566,Geraniol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+",CC(=CCC/C(=C/CO)/C)C,GLZPCOQZEFWAFX-JXMROGBWSA-N,18,2.9,7,3,NA,7,NA,9,NA,NA,421,180,NA,421,NA,541,NA,NA,4,26
637568,Dimethyl fumarate,144.12,C6H8O4,"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+",COC(=O)/C=C/C(=O)OC,LDCRTTXIJACKKU-ONEGZZNKSA-N,14,0.7,16,4,4,14,NA,75,1,NA,872,218,218,763,NA,4087,54,NA,6,114
637577,(+)-Hyoscyamine,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1",CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3,RKUNBYITZUJHSG-QXULXFAOSA-N,14,1.8,3,2,NA,2,2,5,3,NA,167,137,NA,137,112,279,167,NA,6,17
637579,Strodival,584.7,C29H44O12,"InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1",C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]([C@@]3([C@@H]4[C@@H](CC[C@]3(C2)O)[C@@]5(CC[C@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O,LPMXVESGRSUGHW-NZMIQZKWSA-N,11,-1.7,75,14,2,23,NA,62,2,NA,3359,627,90,1030,NA,2777,90,NA,6,178
637584,Epipinoresinol,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1",COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O,HGXBRUKMWQGOIE-WZBLMQSHSA-N,7,2.3,2,1,NA,NA,NA,3,NA,NA,138,69,NA,NA,NA,208,NA,NA,3,6
637591,4-Thiazolidinone,103.15,C3H5NOS,"InChI=1S/C3H5NOS/c5-3-1-6-2-4-3/h1-2H2,(H,4,5)",C1C(=O)NCS1,NOLHRFLIXVQPSZ-UHFFFAOYSA-N,5,0.1,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
637758,Ethyl cinnamate,176.21,C11H12O2,"InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+",CCOC(=O)/C=C/C1=CC=CC=C1,KBEBGUQPQBELIU-CMDGGOBGSA-N,11,3,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
637759,Benzylideneacetone,146.19,C10H10O,"InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+",CC(=O)/C=C/C1=CC=CC=C1,BWHOZHOGCMHOBV-BQYQJAHWSA-N,14,2.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
637760,Chalcone,208.25,C15H12O,InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+,C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2,DQFBYFPFKXHELB-VAWYXSNFSA-N,12,3.1,64,7,NA,17,NA,43,1,NA,3359,367,NA,892,NA,2257,52,NA,5,132
637775,Sinapic acid,224.21,C11H12O5,"InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+",COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O,PCMORTLOPMLEFB-ONEGZZNKSA-N,13,1.5,12,2,NA,2,NA,8,1,NA,784,131,NA,131,NA,523,65,NA,5,25
637776,Methylisoeugenol,178.23,C11H14O2,"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+",C/C=C/C1=CC(=C(C=C1)OC)OC,NNWHUJCUHAELCL-SNAWJCMRSA-N,12,2.5,2,NA,NA,1,NA,NA,NA,NA,156,NA,NA,78,NA,NA,NA,NA,2,3
637858,Piperlongumine,317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCC=CC2=O,VABYUUZNAVQNPG-BQYQJAHWSA-N,11,2.1,4,1,1,2,NA,6,1,NA,256,64,64,128,NA,384,64,NA,6,15
637863,"(3As)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide",224.28,C10H12N2O2S,"InChI=1S/C10H12N2O2S/c13-15(14)9-5-2-1-4-8(9)12-7-3-6-10(12)11-15/h1-2,4-5,10-11H,3,6-7H2/t10-/m1/s1",C1C[C@@H]2NS(=O)(=O)C3=CC=CC=C3N2C1,MNTIJYGEITVWHU-SNVBAGLBSA-N,7,1.4,1,NA,NA,NA,NA,2,NA,NA,88,NA,NA,NA,NA,175,NA,NA,2,3
637921,Crotononitrile,67.09,C4H5N,"InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+",C/C=C/C#N,NKKMVIVFRUYPLQ-NSCUHMNNSA-N,8,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
637986,Tropane,125.21,C8H15N,"InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+",CN1[C@@H]2CCC[C@H]1CC2,XLRPYZSEQKXZAA-OCAPTIKFSA-N,5,1.7,2,NA,1,27,NA,8,7,NA,139,NA,70,1883,NA,558,488,NA,5,45
638011,Citral,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+",CC(=CCC/C(=C/C=O)/C)C,WTEVQBCEXWBHNA-JXMROGBWSA-N,16,3,2,NA,NA,NA,NA,4,NA,NA,116,NA,NA,NA,NA,233,NA,NA,2,6
638014,beta-Ionone,192.3,C13H20O,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+",CC1=C(C(CCC1)(C)C)/C=C/C(=O)C,PSQYTAPXSHCGMF-BQYQJAHWSA-N,14,2.9,2,NA,NA,NA,NA,2,NA,NA,137,NA,NA,NA,NA,137,NA,NA,2,4
638015,Retinal,284.4,C20H28O,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C,NCYCYZXNIZJOKI-OVSJKPMPSA-N,12,6.2,1105,370,70,528,2,4635,101,20,27864,9330,1765,13314,50,116876,2547,504,8,6831
638024,Piperine,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+",C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3,MXXWOMGUGJBKIW-YPCIICBESA-N,15,3.5,33,8,4,17,NA,34,4,NA,1887,457,229,972,NA,1944,229,NA,6,100
638026,delta8-Tetrahydrocannabinol,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3/t16-,17-/m1/s1",CCCCCC1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C)O,HCAWPGARWVBULJ-IAGOWNOFSA-N,11,5.7,1,NA,1,1,NA,NA,NA,NA,75,NA,75,75,NA,NA,NA,NA,3,3
638051,Norbornene,94.15,C7H10,"InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2/t6-,7+",C1C[C@H]2C[C@@H]1C=C2,JFNLZVQOOSMTJK-KNVOCYPGSA-N,6,2.4,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
638072,Squalene,410.7,C30H50,"InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+",CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C,YYGNTYWPHWGJRM-AAJYLUCBSA-N,13,11.6,10,NA,NA,4,NA,8,NA,NA,525,NA,NA,210,NA,420,NA,NA,3,22
638088,trans-Stilbene,180.24,C14H12,InChI=1S/C14H12/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-12H/b12-11+,C1=CC=C(C=C1)/C=C/C2=CC=CC=C2,PJANXHGTPQOBST-VAWYXSNFSA-N,13,4.8,67,9,4,14,NA,56,NA,NA,3585,482,214,749,NA,2997,NA,NA,5,150
638121,"Bis(2,4-pentanedionato)titanium(IV) Oxide",100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3+",C/C(=C\\C(=O)C)/O,POILWHVDKZOXJZ-ONEGZZNKSA-N,6,0.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
638144,Diethyl fumarate,172.18,C8H12O4,"InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+",CCOC(=O)/C=C/C(=O)OCC,IEPRKVQEAMIZSS-AATRIKPKSA-N,13,0.9,2,NA,NA,2,NA,6,1,NA,126,NA,NA,126,NA,379,63,NA,4,11
638267,"(S)-[(2R,4R,5S)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19-,20+/m1/s1",CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-FQZPYLGXSA-N,5,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
638276,2'-Hydroxychalcone,224.25,C15H12O2,"InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11,16H/b11-10+",C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2O,AETKQQBRKSELEL-ZHACJKMWSA-N,12,3.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
638278,Isoliquiritigenin,256.25,C15H12O4,"InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+",C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O,DXDRHHKMWQZJHT-FPYGCLRLSA-N,13,3.2,9,2,1,3,NA,13,NA,NA,550,122,61,183,NA,795,NA,NA,5,28
638309,Coumestan,236.22,C15H8O3,InChI=1S/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8H,C1=CC=C2C(=C1)C3=C(O2)C4=CC=CC=C4OC3=O,JBIZUYWOIKFETJ-UHFFFAOYSA-N,4,3.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,75,NA,75,75,NA,3,3
638340,Lopac-S-1875,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16-/m0/s1",CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-UQTPLXADSA-N,15,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
638500,Farnesyl acetate,264.4,C17H28O2,"InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+",CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C,ZGIGZINMAOQWLX-NCZFFCEISA-N,10,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
638678,Protirelin,362.38,C16H22N6O4,"InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,XNSAINXGIQZQOO-SRVKXCTJSA-N,15,-2.5,47,27,5,29,1,35,11,1,2221,1276,236,1370,47,1654,520,47,8,156
638759,3-Hydroxy-1-(4-hydroxyphenyl)propan-1-one,166.17,C9H10O3,"InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2",C1=CC(=CC=C1C(=O)CCO)O,LTEPZFZSPZASKJ-UHFFFAOYSA-N,9,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
638793,Gonadorelin,1182.3,C55H75N17O13,"InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6,XLXSAKCOAKORKW-AQJXLSMYSA-N,14,-2.4,24,8,4,6,NA,24,1,NA,1019,340,170,255,NA,1019,42,NA,6,67
638877,n-Tert-butyl-alpha-phenylnitrone,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-11(2,3)12(13)9-10-7-5-4-6-8-10/h4-9H,1-3H3/b12-9-",CC(C)(C)/[N+](=C/C1=CC=CC=C1)/[O-],IYSYLWYGCWTJSG-XFXZXTDPSA-N,11,1.3,19,4,3,8,NA,25,4,NA,1197,252,189,504,NA,1575,252,NA,6,63
639465,Nymphaeol A,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1",CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C,XCYSQFHYFNWYFP-CEMXSPGASA-N,7,5.8,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
639665,Xanthohumol,354.4,C21H22O5,"InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+",CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)C,ORXQGKIUCDPEAJ-YRNVUSSQSA-N,12,5.1,7,NA,NA,NA,NA,13,NA,NA,428,NA,NA,NA,NA,796,NA,NA,2,20
639674,"(1Ar,3S,4aS,7S,8aS)-3-[(1S,2R,3R)-3-[(2R,5S)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one",448.7,C28H48O4,"InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24+,26+,27+,28+/m0/s1",C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@@H]3[C@]4(O3)C[C@H](CC[C@@]4(C2=O)C)O,DIFSFFZHWQSHBX-CLECVEASSA-N,3,6,3,1,NA,1,NA,8,NA,1,229,76,NA,76,NA,611,NA,76,5,14
640180,Dibenzylideneacetone,234.29,C17H14O,"InChI=1S/C17H14O/c18-17(13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+",C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2,WMKGGPCROCCUDY-PHEQNACWSA-N,11,4.1,3,NA,1,1,NA,1,NA,NA,241,NA,85,85,NA,80,NA,NA,4,6
640299,"1,4-Bis[(E)-2-phenylethenyl]benzene",282.4,C22H18,"InChI=1S/C22H18/c1-3-7-19(8-4-1)11-13-21-15-17-22(18-16-21)14-12-20-9-5-2-6-10-20/h1-18H/b13-11+,14-12+",C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)/C=C/C3=CC=CC=C3,IJAAWBHHXIWAHM-PHEQNACWSA-N,4,7.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
641115,Ilepcimide,259.3,C15H17NO3,"InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+",C1CCN(CC1)C(=O)/C=C/C2=CC3=C(C=C2)OCO3,BLPUOQGPBJPXRL-FNORWQNLSA-N,8,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
641376,Moracin N,310.3,C19H18O4,"InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3",CC(=CCC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O)C,WBSCSIABHGPAMC-UHFFFAOYSA-N,9,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
641378,Moracin D,308.3,C19H16O4,"InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10,20-21H,1-2H3",CC1(C=CC2=C(C=C(C=C2O1)C3=CC4=C(O3)C=C(C=C4)O)O)C,CHAAQDMHLLQJRO-UHFFFAOYSA-N,8,4.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
641768,"cis-2,6-Dimethylpiperidine",113.2,C7H15N,"InChI=1S/C7H15N/c1-6-4-3-5-7(2)8-6/h6-8H,3-5H2,1-2H3/t6-,7+",C[C@@H]1CCC[C@@H](N1)C,SDGKUVSVPIIUCF-KNVOCYPGSA-N,8,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
641785,Cardamonin,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+",COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)O,NYSZJNUIVUBQMM-BQYQJAHWSA-N,11,3.5,3,NA,NA,3,NA,5,NA,NA,201,NA,NA,201,NA,335,NA,NA,3,11
642376,Butylidenephthalide,188.22,C12H12O2,"InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-",CCC/C=C\\1/C2=CC=CC=C2C(=O)O1,WMBOCUXXNSOQHM-FLIBITNWSA-N,11,3.2,4,1,NA,3,NA,7,NA,NA,284,71,NA,213,NA,497,NA,NA,4,15
643221,1-Aminoindole,132.16,C8H8N2,"InChI=1S/C8H8N2/c9-10-6-5-7-3-1-2-4-8(7)10/h1-6H,9H2",C1=CC=C2C(=C1)C=CN2N,VUSYGSNEEYEGGX-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
643330,3-Fluoro-L-tyrosine,199.18,C9H10FNO3,"InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)F)O,VIIAUOZUUGXERI-ZETCQYMHSA-N,8,-2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
643460,Sorbic acid,112.13,C6H8O2,"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+",C/C=C/C=C/C(=O)O,WSWCOQWTEOXDQX-MQQKCMAXSA-N,16,1.3,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,67,NA,NA,3,3
643606,Rauwolscine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1",COC(=O)[C@@H]1[C@H](CC[C@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O,BLGXFZZNTVWLAY-DIRVCLHFSA-N,12,2.9,NA,1,NA,4,NA,NA,4,NA,NA,61,NA,242,NA,NA,242,NA,3,9
643668,Discodermolide,593.8,C33H55NO8,"InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1",C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C\\[C@H](C)[C@@H]([C@@H](C)/C=C(/C)\\C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C\\C=C)OC(=O)N)O)O)O,AADVCYNFEREWOS-OBRABYBLSA-N,10,5.4,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
643732,(-)-Abscisic acid,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1",CC1=CC(=O)CC([C@@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)C,JLIDBLDQVAYHNE-QHFMCZIYSA-N,12,1.6,10,1,NA,2,NA,7,NA,NA,500,50,NA,100,NA,350,NA,NA,4,20
643757,cis-Aconitic acid,174.11,C6H6O6,"InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-",C(/C(=C/C(=O)O)/C(=O)O)C(=O)O,GTZCVFVGUGFEME-IWQZZHSRSA-N,12,-1,2,1,NA,NA,NA,3,NA,NA,137,69,NA,NA,NA,206,NA,NA,3,6
643779,Neral,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-",CC(=CCC/C(=C\\C=O)/C)C,WTEVQBCEXWBHNA-YFHOEESVSA-N,13,3,2,NA,NA,NA,NA,4,NA,NA,120,NA,NA,NA,NA,240,NA,NA,2,6
643791,"3-Penten-2-one, 4-hydroxy-",100.12,C5H8O2,"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3,6H,1-2H3/b4-3-",C/C(=C/C(=O)C)/O,POILWHVDKZOXJZ-ARJAWSKDSA-N,6,0.8,12,4,NA,3,NA,9,NA,NA,702,234,NA,175,NA,526,NA,NA,4,28
643820,Nerol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-",CC(=CCC/C(=C\\CO)/C)C,GLZPCOQZEFWAFX-YFHOEESVSA-N,16,2.9,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,NA,NA,NA,NA,NA,1,3
643953,Necrostatin 2 racemate,277.7,C13H12ClN3O2,"InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)",CN1C(=O)C(NC1=O)CC2=CNC3=C2C=CC=C3Cl,WIKGAEMMNQTUGL-UHFFFAOYSA-N,7,1.9,1,NA,NA,3,NA,4,NA,NA,75,NA,NA,226,NA,301,NA,NA,3,8
643960,"1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)",971,C41H81O19P3,"InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37-,38+,39+,40+,41+/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,HKWJHKSHEWVOSS-OMDJCSNQSA-N,5,8,4,1,NA,1,NA,5,NA,NA,262,65,NA,65,NA,327,NA,NA,4,11
643961,"[(2R)-2-Hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate",971,C41H81O19P3,"InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC,UZMPYXSDDZXMAI-OHKKONBVSA-N,6,8,5,NA,NA,4,NA,19,1,NA,344,NA,NA,275,NA,1307,69,NA,4,29
643962,"1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)",971,C41H81O19P3,"InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37+,38+,39-,40-,41-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,HKWJHKSHEWVOSS-MRQSADPDSA-N,4,8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
643963,"1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)",1051,C41H82O22P4,"InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/t33-,36+,37+,38?,39-,40+,41?/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC,ZSZXYWFCIKKZBT-ZVDPZPSOSA-N,7,6.9,5,NA,1,5,NA,6,NA,NA,318,NA,64,318,NA,382,NA,NA,4,17
643964,"1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'D-myo-inositol-3'-phosphate)",891,C41H80O16P2,"InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36+,37+,38-,39-,40-,41+/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,SZPQTEWIRPXBTC-KFOWTEFUSA-N,4,9.1,4,NA,1,5,NA,18,NA,NA,263,NA,66,329,NA,1183,NA,NA,4,28
643965,"1,2-Dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)",891,C41H80O16P2,"InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37+,38-,39-,40?,41?/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,UJVUMTUBMCYKBK-BNOPZSDTSA-N,4,9.1,8,1,NA,2,NA,6,1,NA,531,66,NA,133,NA,398,66,NA,5,18
643966,"1,2-Dipalmitoyl-sn-glycero-3-phospho-(1D-myo-inositol-5-phosphate)",891,C41H80O16P2,"InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37-,38-,39-,40+,41-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC,SZPQTEWIRPXBTC-LNNNXZRXSA-N,4,9.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,231,NA,NA,1,3
643968,Deoxyfluorouridine,246.19,C9H11FN2O5,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1",C1[C@@H]([C@H](OC1N2C=C(C(=O)NC2=O)F)CO)O,ODKNJVUHOIMIIZ-GFCOJPQKSA-N,5,-1.2,NA,NA,1,2,NA,1,NA,NA,NA,NA,60,120,NA,60,NA,NA,3,4
643975,Flavin adenine dinucleotide,785.5,C27H33N9O15P2,"InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1",CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O,VWWQXMAJTJZDQX-UYBVJOGSSA-N,12,-5,8,2,3,13,NA,26,1,NA,465,116,174,756,NA,1512,58,NA,6,53
643976,Flavin mononucleotide,456.3,C17H21N4O9P,"InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1",CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O,FVTCRASFADXXNN-SCRDCRAPSA-N,15,-2.6,4,NA,NA,7,NA,8,NA,NA,250,NA,NA,437,NA,506,NA,NA,3,19
643981,Uridine diphosphate N-acetylglucosamine,607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15?,16-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-MPIASZHXSA-N,3,-6.6,12,NA,NA,NA,NA,17,NA,NA,720,NA,NA,NA,NA,1021,NA,NA,2,29
643985,Dextromethadone,309.4,C21H27NO,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m0/s1",CCC(=O)C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,USSIQXCVUWKGNF-KRWDZBQOSA-N,11,3.9,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,1,1
643990,Sialyl-Lewis X,820.7,C31H52N2O23,"InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O,LAQPKDLYOBZWBT-NYLDSJSYSA-N,7,-8.6,2,NA,NA,NA,NA,1,NA,NA,111,NA,NA,NA,NA,56,NA,NA,2,3
644006,Cocaethylene,317.4,C18H23NO4,"InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1",CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3,NMPOSNRHZIWLLL-XUWVNRHRSA-N,10,2.7,2,NA,NA,NA,NA,NA,NA,NA,132,NA,NA,NA,NA,NA,NA,NA,1,2
644019,Cannabidiol,314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1",CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O,QHMBSVQNZZTUGM-ZWKOTPCHSA-N,15,6.5,75,23,28,66,2,129,8,NA,3738,1146,1396,3290,100,6430,399,NA,7,331
644020,Sparteine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-ZQDZILKHSA-N,13,2.5,1,NA,NA,7,NA,8,2,1,73,NA,NA,461,NA,581,132,66,5,19
644025,(R)-Ketamine,237.72,C13H16ClNO,"InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1",CN[C@]1(CCCCC1=O)C2=CC=CC=C2Cl,YQEZLKZALYSWHR-CYBMUJFWSA-N,9,2.2,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,283,NA,71,NA,NA,2,5
644065,3-Hydroxybutanoyl-CoA,853.6,C25H42N7O18P3S,"InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,18-,19-,20+,24-/m1/s1",CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,QHHKKMYHDBRONY-RMNRSTNRSA-N,7,-5.9,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
644066,Malonyl-CoA,853.6,C24H38N7O19P3S,"InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/t12-,17-,18-,19+,23-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)O)O,LTYOQGRJFJAKNA-DVVLENMVSA-N,10,-5.9,1,NA,NA,NA,NA,2,NA,NA,57,NA,NA,NA,NA,115,NA,NA,2,3
644073,Buprenorphine,467.6,C29H41NO4,"InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1",C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O,RMRJXGBAOAMLHD-IHFGGWKQSA-N,15,5,9,17,NA,5,NA,2,2,1,404,763,NA,224,NA,90,90,45,6,36
644076,Lypressin,1056.2,C46H65N13O12S2,"InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,BJFIDCADFRDPIO-DZCXQCEKSA-N,12,-3.9,2,1,NA,NA,NA,NA,NA,NA,127,64,NA,NA,NA,NA,NA,NA,2,3
644077,Argipressin,1084.2,C46H65N15O12S2,"InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,KBZOIRJILGZLEJ-LGYYRGKSSA-N,13,-4.8,40,18,5,15,2,28,2,2,1768,796,221,663,88,1238,88,88,8,112
644084,"25,26,27,28-Tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-Dodecaene-5,11,17,23-Tetrasulfonic Acid",744.7,C28H24O16S4,"InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)",C1C2=CC(=CC(=C2O)CC3=CC(=CC(=C3O)CC4=C(C(=CC(=C4)S(=O)(=O)O)CC5=C(C1=CC(=C5)S(=O)(=O)O)O)O)S(=O)(=O)O)S(=O)(=O)O,JFYBCAFLVNKHHG-UHFFFAOYSA-N,9,1.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
644100,"2-[4-[(2,5-Difluorophenyl)methoxy]phenoxy]-5-ethoxyaniline",371.4,C21H19F2NO3,"InChI=1S/C21H19F2NO3/c1-2-25-18-8-10-21(20(24)12-18)27-17-6-4-16(5-7-17)26-13-14-11-15(22)3-9-19(14)23/h3-12H,2,13,24H2,1H3",CCOC1=CC(=C(C=C1)OC2=CC=C(C=C2)OCC3=C(C=CC(=C3)F)F)N,YSUBLPUJDOWYDP-UHFFFAOYSA-N,8,4.8,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,71,NA,212,NA,NA,2,4
644101,Sucrose-6-phosphate,422.28,C12H23O14P,"InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O)O)O)O,WQQSIXKPRAUZJL-UGDNZRGBSA-N,5,-5.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
644109,Palmitoyl-CoA,1005.9,C37H66N7O17P3S,"InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t26-,30-,31-,32+,36-/m1/s1",CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,MNBKLUUYKPBKDU-BBECNAHFSA-N,8,1.7,3,NA,NA,NA,NA,5,1,NA,178,NA,NA,NA,NA,296,59,NA,3,9
644170,2-(Acetylamino)-2-deoxy-alpha-D-mannopyranose,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1",CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O,OVRNDRQMDRJTHS-UOLFYFMNSA-N,11,-1.7,1,1,NA,1,NA,3,1,NA,66,66,NA,66,NA,197,66,NA,5,7
644209,Etorphine,411.5,C25H33NO4,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1",CCC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O,CAHCBJPUTCKATP-FAWZKKEFSA-N,16,3.1,1,NA,NA,2,NA,NA,2,NA,64,NA,NA,127,NA,NA,127,NA,3,5
644213,2-Chloro-5-nitro-N-phenylbenzamide,276.67,C13H9ClN2O3,"InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)",C1=CC=C(C=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl,DNTSIBUQMRRYIU-UHFFFAOYSA-N,10,3.3,46,1,1,11,NA,36,3,NA,2516,55,55,602,NA,1969,164,NA,6,98
644241,Nilotinib,529.5,C28H22F3N7O,"InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)",CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5,HHZIURLSWUIHRB-UHFFFAOYSA-N,15,4.9,16,10,1,30,NA,29,4,7,820,512,51,1537,NA,1486,205,359,7,97
644250,"Carbamic acid [(3R,5S,6R,7S,10S,11S)-6-hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/t15-,17+,22+,23+,24-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC,QTQAWLPCGQOSGP-UPLAMSTMSA-N,5,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
644260,Sphinganine 1-phosphate,381.5,C18H40NO5P,"InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/t17-,18+/m0/s1",CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O,YHEDRJPUIRMZMP-ZWKOTPCHSA-N,10,2.4,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,NA,NA,NA,NA,NA,2,2
644276,"[3-[[4-[2,3-Di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxy-3-hydroxybutoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate",1367.9,C74H144O17P2,"InChI=1S/C74H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-71(76)84-64-69(90-73(78)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)66-88-92(80,81)86-62-61-68(75)63-87-93(82,83)89-67-70(91-74(79)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)65-85-72(77)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h68-70,75H,5-67H2,1-4H3,(H,80,81)(H,82,83)",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC,YATSNUBEGRTJAO-UHFFFAOYSA-N,0,26.5,2,NA,NA,1,NA,1,NA,NA,132,NA,NA,66,NA,66,NA,NA,3,4
644280,"3,3',5'-Triiodo-L-thyronine",650.97,C15H12I3NO4,"InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I,HZCBWYNLGPIQRK-LBPRGKRZSA-N,9,1.7,1,NA,NA,NA,NA,1,NA,NA,59,NA,NA,NA,NA,59,NA,NA,2,2
644330,5-Chloro-L-tryptophan,238.67,C11H11ClN2O2,"InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1",C1=CC2=C(C=C1Cl)C(=CN2)C[C@@H](C(=O)O)N,TUKKZLIDCNWKIN-VIFPVBQESA-N,5,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
644335,"2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-5-(4-hydroxyphenyl)-1-methyl-3-(2-naphthalenylmethyl)-",440.9,C27H21ClN2O2,"InChI=1S/C27H21ClN2O2/c1-30-25-13-10-21(28)16-23(25)26(19-8-11-22(31)12-9-19)29-24(27(30)32)15-17-6-7-18-4-2-3-5-20(18)14-17/h2-14,16,24,31H,15H2,1H3",CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)CC3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)O,HIJCSNHREFFOML-UHFFFAOYSA-N,8,5.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
644345,Ac-DEVD-CHO,502.5,C20H30N4O11,"InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C,UMBVAPCONCILTL-MRHIQRDNSA-N,10,-2.6,8,NA,1,3,NA,20,NA,NA,505,NA,63,189,NA,1262,NA,NA,4,32
649393,N-[3-(4-Morpholinyl)propyl]-2-oxo-1-benzopyran-3-carboxamide,316.35,C17H20N2O4,"InChI=1S/C17H20N2O4/c20-16(18-6-3-7-19-8-10-22-11-9-19)14-12-13-4-1-2-5-15(13)23-17(14)21/h1-2,4-5,12H,3,6-11H2,(H,18,20)",C1COCCN1CCCNC(=O)C2=CC3=CC=CC=C3OC2=O,ALAZKHHIMOUNCX-UHFFFAOYSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
656346,"8-(2-Ethoxyphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one",311.3,C18H17NO4,"InChI=1S/C18H17NO4/c1-2-21-15-6-4-3-5-11(15)12-8-18(20)19-14-9-17-16(7-13(12)14)22-10-23-17/h3-7,9,12H,2,8,10H2,1H3,(H,19,20)",CCOC1=CC=CC=C1C2CC(=O)NC3=CC4=C(C=C23)OCO4,YKSYGLXHLSPWLB-UHFFFAOYSA-N,7,2.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
656387,"5-Acetamido--3,5-dideoxy-D-glyceo-D-galacto-2-nonulosonic acid",309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7+,8-,9+,11+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@H]([C@H](CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-USOVHJGOSA-N,7,-3.5,92,15,5,13,NA,96,1,NA,3838,626,209,542,NA,4005,42,NA,6,222
656404,N-Methyl mesoporphyrin IX,580.7,C35H40N4O4,"InChI=1S/C35H40N4O4/c1-8-22-18(3)26-14-27-19(4)24(10-12-34(40)41)29(36-27)15-30-25(11-13-35(42)43)20(5)28(38-30)16-33-23(9-2)21(6)32(39(33)7)17-31(22)37-26/h14-17,37H,8-13H2,1-7H3,(H,40,41)(H,42,43)",CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5C)C=C1N2)C)CC)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C,XODZICXILWCPBD-UHFFFAOYSA-N,3,4.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
656408,"Benzonitrile, 3-amino-4-((2-((methylmethyl-11c-amino)methyl)phenyl)thio)-",282.4,C16H17N3S,"InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3/i1-1",CN([11CH3])CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N,UVWLEPXXYOYDGR-BJUDXGSMSA-N,6,2.9,2,1,1,15,NA,3,1,NA,143,71,71,1070,NA,214,71,NA,6,23
656411,"2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole",484.1,C32H36ClN2,"InChI=1S/C32H36ClN2/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6/h7-10,14-21H,11-13H2,1-6H3/q+1",CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4C)(C)C)CCC3)Cl)C)C,GDIYMWAMJKRXRE-UHFFFAOYSA-N,3,7.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
656495,Mandelonitrile-beta-gentiobioside,457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?/m0/s1",C1=CC=C(C=C1)[C@H](C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-VEXRWARGSA-N,11,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
656507,12-Hpete,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/t19-/m0/s1",CCCCCC=CC[C@@H](C=CC=CCC=CCCCC(=O)O)OO,ZIOZYRSDNLNNNJ-IBGZPJMESA-N,6,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
656516,Amygdalin,457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1",C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-JHSLDZJXSA-N,13,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
656539,Glucoerucin,421.5,C12H23NO9S3,"InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/t7-,9-,10+,11-,12+/m1/s1",CSCCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GKUMMDFLKGFCKH-URYVQPGZSA-N,7,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
656555,Gluconasturtiin,423.5,C15H21NO9S2,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1",C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,CKIJIGYDFNXSET-LFHLZQBKSA-N,6,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
656557,"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfinyl-N-sulfooxy-pentanimidothioate",437.5,C12H23NO10S3,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/t7-,9-,10+,11-,12+,25?/m1/s1",CS(=O)CCCCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GMMLNKINDDUDCF-SISVVIKZSA-N,5,-2.1,5,NA,NA,5,NA,11,NA,NA,337,NA,NA,337,NA,741,NA,NA,3,21
656583,Trilostane,329.4,C20H27NO3,"InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@]45[C@@]3(CC(=C([C@H]4O5)O)C#N)C,KVJXBPDAXMEYOA-CXANFOAXSA-N,14,2.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,129,NA,NA,1,2
656598,Methylatropinium,304.4,C18H26NO3,"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16?,17?",C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,PIPAJLPNWZMYQA-RYTJFDOTSA-N,7,1.8,2,NA,NA,1,1,3,1,NA,142,NA,NA,63,63,197,63,NA,5,8
656604,Bucillamine,223.3,C7H13NO3S2,"InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1",CC(C)(C(=O)N[C@@H](CS)C(=O)O)S,VUAFHZCUKUDDBC-BYPYZUCNSA-N,11,0.4,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,NA,NA,NA,2,2
656615,Canrenoic acid,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1",C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C,PBKZPPIHUVSDNM-WNHSNXHDSA-N,11,1.9,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
656629,Omapatrilat,408.5,C19H24N2O4S2,"InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1",C1C[C@H](N2[C@H](C1)SCC[C@@H](C2=O)NC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O,LVRLSYPNFFBYCZ-VGWMRTNUSA-N,14,2.8,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
656630,Lanatoside C,985.1,C49H76O20,"InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1",C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O,JAYAGJDXJIDEKI-PTGWOZRBSA-N,13,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
656635,CID 656635,473.6,C24H35N5O5,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1",CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=NO)N,ZXIBCJHYVWYIKI-PZJWPPBQSA-N,7,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
656665,Tropisetron,284.35,C17H20N2O2,"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?",CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43,ZNRGQMMCGHDTEI-FUNVUKJBSA-N,13,3.8,12,NA,1,3,NA,7,1,NA,698,NA,58,175,NA,407,58,NA,5,24
656668,Benidipine,505.6,C28H31N3O6,"InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1",CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC,QZVNQOLPLYWLHQ-ZEQKJWHPSA-N,13,4.6,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
656673,Chromomycin a3,1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-WKSBCEQHSA-N,11,2.3,2,NA,1,NA,NA,NA,NA,NA,127,NA,63,NA,NA,NA,NA,NA,2,3
656717,"(S)-2-((6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy)acetic acid",357.2,C17H18Cl2O4,"InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m0/s1",C[C@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,RNOJGTHBMJBOSP-KRWDZBQOSA-N,8,5.1,3,NA,NA,NA,NA,4,NA,NA,231,NA,NA,NA,NA,308,NA,NA,2,7
656725,Reactive Blue 2,774.2,C29H20ClN7O11S3,"InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)Cl)S(=O)(=O)O)S(=O)(=O)O)N,JQYMGXZJTCOARG-UHFFFAOYSA-N,10,4.4,3,NA,NA,NA,NA,1,NA,NA,204,NA,NA,NA,NA,68,NA,NA,2,4
656732,"10,10-Bis(pyridin-4-ylmethyl)anthracen-9-one",376.4,C26H20N2O,"InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2",C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC=NC=C4)CC5=CC=NC=C5,KHJFBUUFMUBONL-UHFFFAOYSA-N,9,4.9,5,NA,NA,2,NA,4,1,NA,345,NA,NA,138,NA,276,69,NA,4,12
656734,1-((2-Chlorophenyl)diphenylmethyl)-1H-pyrazole,344.8,C22H17ClN2,"InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H",C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CC=N4,KBFUQFVFYYBHBT-UHFFFAOYSA-N,9,5.6,5,1,NA,1,NA,4,NA,NA,323,65,NA,65,NA,259,NA,NA,4,11
656745,Pgd3,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17+,18-/m0/s1",CCC=CC[C@@H](C=C[C@@H]1[C@H]([C@H](CC1=O)O)CC=CCCCC(=O)O)O,ANOICLBSJIMQTA-MLHJIOFPSA-N,5,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
656760,Soyasaponin Be,941.1,C48H76O18,"InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,CROUPKILZUPLQA-ITVSDQETSA-N,4,2.1,1,1,NA,NA,NA,1,NA,NA,88,88,NA,NA,NA,88,NA,NA,3,3
656816,Hexadecasphinganine,273.45,C16H35NO2,"InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/t15-,16+/m0/s1",CCCCCCCCCCCCC[C@H]([C@H](CO)N)O,ZKLREJQHRKUJHD-JKSUJKDBSA-N,5,4.7,3,1,NA,NA,NA,NA,NA,NA,246,82,NA,NA,NA,NA,NA,NA,2,4
656864,"[(1S,5R)-8,8-Dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate",304.4,C18H26NO3,"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16?,17-/m1/s1",C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)C,PIPAJLPNWZMYQA-FCLJQHQZSA-N,0,1.8,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,153,NA,NA,2,3
656894,Isopropyl-beta-D-thiogalactopyranoside,238.3,C9H18O5S,"InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1",CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,BPHPUYQFMNQIOC-NXRLNHOXSA-N,10,-0.5,7,1,NA,1,NA,6,NA,NA,378,54,NA,54,NA,324,NA,NA,4,15
657014,Sumatra camphor,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m1/s1",C[C@@]12CC[C@@H](C1(C)C)CC2O,DTGKSKDOIYIVQL-SHTILUHOSA-N,14,2.7,9,1,NA,1,NA,10,NA,NA,570,63,NA,63,NA,633,NA,NA,4,21
657038,3-(4-Chlorophenyl)quinoxaline-5-carboxamide,283.71,C15H10ClN3O,"InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)",C1=CC(=C2C(=C1)N=CC(=N2)C3=CC=C(C=C3)Cl)C(=O)N,FLYGLPYJEQPCFY-UHFFFAOYSA-N,9,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
657073,Thiocoumarin,263.36,C14H17NO2S,"InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3",CN(C)CCCOC1=CC(=O)SC2=CC=CC=C21,DIOZFKOOIBATNZ-UHFFFAOYSA-N,5,2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
657181,Leuprorelin,1209.4,C59H84N16O12,"InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48-/m0/",CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6,GFIJNRVAKGFPGQ-LIJARHBVSA-N,15,0.7,18,3,1,1,1,5,1,NA,981,164,55,55,55,272,55,NA,7,30
657229,"Ethyl (3S,16R)-apovincaminate",350.5,C22H26N2O2,"InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22-/m1/s1",CC[C@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,DDNCQMVWWZOMLN-IFMALSPDSA-N,5,4.1,1,2,NA,NA,NA,NA,NA,NA,81,162,NA,NA,NA,NA,NA,NA,2,3
657237,Fludarabine,285.23,C10H12FN5O4,"InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1",C1=NC2=C(N=C(N=C2N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)F)N,HBUBKKRHXORPQB-FJFJXFQQSA-N,15,-0.6,3,3,NA,1,NA,5,NA,NA,135,135,NA,45,NA,226,NA,NA,4,12
657255,"(1S,2R)-2-(Octylamino)-1-[4-(propan-2-ylthio)phenyl]-1-propanol",337.6,C20H35NOS,"InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m1/s1",CCCCCCCCN[C@H](C)[C@H](C1=CC=C(C=C1)SC(C)C)O,BFCDFTHTSVTWOG-YLJYHZDGSA-N,10,5.8,3,3,NA,NA,NA,1,NA,NA,216,216,NA,NA,NA,72,NA,NA,3,7
657298,Propylthiouracil,170.23,C7H10N2OS,"InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)",CCCC1=CC(=O)NC(=S)N1,KNAHARQHSZJURB-UHFFFAOYSA-N,16,0.8,2,1,NA,3,NA,1,NA,NA,97,48,NA,145,NA,48,NA,NA,4,7
657309,Ipratropium,332.5,C20H30NO3,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19?,21?",CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,OEXHQOGQTVQTAT-BZQJJPTISA-N,13,2.6,3,1,NA,2,NA,1,1,NA,173,58,NA,108,NA,58,54,NA,5,8
657314,"(7S,12R,15S)-12,15-Dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/t11-,12?,13-,14?,15+/m0/s1",C[C@H]1CCCC=CC2C[C@@H](CC2[C@@H](C=CC(=O)O1)O)O,KQNZDYYTLMIZCT-NVLWSQAISA-N,6,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
657356,Diacylglycerol kinase inhibitor II,489.6,C28H25F2N3OS,"InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)",C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5NC4=S,ZCNBZFRECRPCKU-UHFFFAOYSA-N,9,5.6,1,NA,1,NA,NA,1,NA,NA,77,NA,77,NA,NA,77,NA,NA,3,3
657378,N6-Cyclopentyladenosine,335.36,C15H21N5O4,"InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1",C1CCC(C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,SQMWSBKSHWARHU-SDBHATRESA-N,11,0.9,3,2,1,3,NA,9,NA,NA,182,121,61,182,NA,547,NA,NA,5,18
659840,Vesamicol,259.399,C17H25NO,"InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m1/s1",C1CC[C@H]([C@@H](C1)N2CCC(CC2)C3=CC=CC=C3)O,YSSBJODGIYRAMI-IAGOWNOFSA-N,10,3.2,19,3,NA,4,NA,6,NA,NA,1378,218,NA,290,NA,435,NA,NA,4,32
667431,Diamicron,323.4,C15H21N3O3S,"InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)/t12-,13+",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2,BOVGTQGAOIONJV-BETUJISGSA-N,8,1.5,NA,4,NA,NA,NA,NA,NA,NA,NA,278,NA,NA,NA,NA,NA,NA,1,4
667449,"(R)-[(2R,4S,5S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19-,20-/m1/s1",COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@H]4C=C)O,LOUPRKONTZGTKE-RYMBOPBQSA-N,11,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,620,191,NA,5,106
667453,(+)-Tetrabenazine,317.4,C19H27NO3,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1",CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2CC1=O)OC)OC,MKJIEFSOBYUXJB-GDBMZVCRSA-N,7,2.9,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,1,2
667466,Chlorprotixene,315.9,C18H18ClNS,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7+",CN(C)CC/C=C/1\\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,WSPOMRSOLSGNFJ-VGOFMYFVSA-N,14,5.2,NA,2,1,NA,NA,1,3,NA,NA,133,66,NA,NA,66,199,NA,4,7
667467,Chlorprothixene,315.9,C18H18ClNS,"InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-",CN(C)CC/C=C\\1/C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,WSPOMRSOLSGNFJ-AUWJEWJLSA-N,15,5.2,NA,2,1,NA,NA,1,3,NA,NA,132,66,NA,NA,66,198,NA,4,7
667468,Cidoxepin,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-",CN(C)CC/C=C\\1/C2=CC=CC=C2COC3=CC=CC=C31,ODQWQRRAPPTVAG-BOPFTXTBSA-N,14,4.3,1,12,1,9,NA,3,1,NA,57,683,57,513,NA,171,80,NA,6,27
667476,Dienestrol,266.3,C18H18O2,"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+",C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\\C2=CC=C(C=C2)O,NFDFQCUYFHCNBW-SCGPFSFSSA-N,16,5.4,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,NA,NA,NA,NA,NA,1,2
667477,Sinequan,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",CN(C)CC/C=C/1\\C2=CC=CC=C2COC3=CC=CC=C31,ODQWQRRAPPTVAG-GZTJUZNOSA-N,15,4.3,3,12,NA,9,NA,3,2,NA,172,686,NA,515,NA,172,114,NA,5,29
667484,Etomidate,244.29,C14H16N2O2,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1",CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2,NPUKDXXFDDZOKR-LLVKDONJSA-N,15,3,3,NA,1,2,NA,4,1,NA,157,NA,52,105,NA,210,52,NA,5,11
667486,"5-Fluoro-1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione",246.19,C9H11FN2O5,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m1/s1",C1[C@H]([C@@H](O[C@@H]1N2C=C(C(=O)NC2=O)F)CO)O,ODKNJVUHOIMIIZ-VQVTYTSYSA-N,4,-1.2,NA,NA,1,2,NA,1,NA,NA,NA,NA,61,122,NA,61,NA,NA,3,4
667490,Mercaptopurine,152.18,C5H4N4S,"InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",C1=NC2=C(N1)C(=S)N=CN2,GLVAUDGFNGKCSF-UHFFFAOYSA-N,16,0,2,3,NA,1,NA,3,NA,NA,95,142,NA,47,NA,142,NA,NA,4,9
667492,Methisazone,234.28,C10H10N4OS,"InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5,15H,1H3,(H2,11,16)",CN1C2=CC=CC=C2C(=C1O)N=NC(=S)N,TTZUCVNWOZLIGL-UHFFFAOYSA-N,10,2,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
667495,"(2R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one",272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1",C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,FTVWIRXFELQLPI-CYBMUJFWSA-N,11,2.4,42,7,1,21,NA,59,2,NA,2270,378,54,1135,NA,3189,108,NA,6,132
667496,Peganine,188.23,C11H12N2O,"InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1",C1CN2CC3=CC=CC=C3N=C2[C@H]1O,YIICVSCAKJMMDJ-JTQLQIEISA-N,8,0.4,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,NA,NA,NA,NA,NA,1,4
667498,(+)-Physostigmine,275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m0/s1",C[C@]12CCN([C@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,PIJVFDBKTWXHHD-DZGCQCFKSA-N,6,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
667509,Thiobarbital,200.26,C8H12N2O2S,"InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)",CCC1(C(=O)NC(=S)NC1=O)CC,QGVNJRROSLYGKF-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
667550,Dexketoprofen,254.28,C16H14O3,"InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1",C[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,DKYWVDODHFEZIM-NSHDSACASA-N,13,3.1,1,1,NA,NA,NA,NA,NA,NA,65,65,NA,NA,NA,NA,NA,NA,2,2
667575,"1,2-Benzisothiazole-2(3H)-acetamide, N-(4-hydroxyphenyl)-3-oxo-, 1,1-dioxide",332.3,C15H12N2O5S,"InChI=1S/C15H12N2O5S/c18-11-7-5-10(6-8-11)16-14(19)9-17-15(20)12-3-1-2-4-13(12)23(17,21)22/h1-8,18H,9H2,(H,16,19)",C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CC(=O)NC3=CC=C(C=C3)O,PUPNJSIFIXXJCH-UHFFFAOYSA-N,5,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
667594,N-(3-Methoxyphenyl)-4-chlorocinnamanilide,287.74,C16H14ClNO2,"InChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-16(19)10-7-12-5-8-13(17)9-6-12/h2-11H,1H3,(H,18,19)/b10-7+",COC1=CC=CC(=C1)NC(=O)/C=C/C2=CC=C(C=C2)Cl,RYAMDQKWNKKFHD-JXMROGBWSA-N,8,4.2,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
667601,Tyrphostin 47,220.25,C10H8N2O2S,"InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+",C1=CC(=C(C=C1/C=C(\\C#N)/C(=S)N)O)O,ZGHQGWOETPXKLY-XVNBXDOJSA-N,10,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
667639,Piceatannol,244.24,C14H12O4,"InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+",C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O,CDRPUGZCRXZLFL-OWOJBTEDSA-N,13,2.9,14,1,1,4,NA,12,NA,NA,854,61,61,244,NA,732,NA,NA,5,32
668081,Jatamansin,328.4,C19H20O5,"InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m1/s1",C/C=C(/C)\\C(=O)O[C@@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C,RRHCDWLSHIIIIT-NVWZYQMFSA-N,5,3.7,1,NA,NA,1,NA,4,NA,NA,76,NA,NA,76,NA,304,NA,NA,3,6
670971,N-Methylcytisine,204.27,C12H16N2O,"InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1",CN1C[C@@H]2C[C@H](C1)C3=CC=CC(=O)N3C2,CULUKMPMGVXCEI-VHSXEESVSA-N,9,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
671690,Bemesetron,314.2,C15H17Cl2NO2,"InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13+,14?",CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl,MNJNPLVXBISNSX-PBWFPOADSA-N,13,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
676033,"2',3'-Dimethoxyflavone",282.29,C17H14O4,"InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3",COC1=CC=CC(=C1OC)C2=CC(=O)C3=CC=CC=C3O2,OHEGMEUWGGBBHR-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
676159,1-Methyl-L-tryptophan,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1",CN1C=C(C2=CC=CC=C21)C[C@@H](C(=O)O)N,ZADWXFSZEAPBJS-JTQLQIEISA-N,9,-1.3,5,2,NA,1,NA,7,NA,NA,330,132,NA,66,NA,462,NA,NA,4,15
676166,Thioinosine,284.29,C10H12N4O4S,"InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1",C1=NC(=S)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,NKGPJODWTZCHGF-KQYNXXCUSA-N,11,-0.6,NA,1,1,NA,NA,1,NA,NA,NA,75,75,NA,NA,75,NA,NA,3,3
676352,"N2,N4-Dibenzylquinazoline-2,4-diamine",340.4,C22H20N4,"InChI=1S/C22H20N4/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)25-22(26-21)24-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H2,23,24,25,26)",C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4,QAIMUUJJAJBPCL-UHFFFAOYSA-N,9,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
676392,Epigalantamine,287.35,C17H21NO3,"InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1",CN1CC[C@@]23C=C[C@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,ASUTZQLVASHGKV-IFIJOSMWSA-N,8,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
676454,Phenylthiourea,152.22,C7H8N2S,"InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)",C1=CC=C(C=C1)NC(=S)N,FULZLIGZKMKICU-UHFFFAOYSA-N,15,0.7,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,129,NA,65,NA,NA,2,3
676494,4-Bromoindole,196.04,C8H6BrN,"InChI=1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H",C1=CC2=C(C=CN2)C(=C1)Br,GRJZJFUBQYULKL-UHFFFAOYSA-N,6,3.4,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
676630,"N,5,6-Trimethylthieno[2,3-d]pyrimidin-4-amine",193.27,C9H11N3S,"InChI=1S/C9H11N3S/c1-5-6(2)13-9-7(5)8(10-3)11-4-12-9/h4H,1-3H3,(H,10,11,12)",CC1=C(SC2=NC=NC(=C12)NC)C,BKOSOHWFMPLYRS-UHFFFAOYSA-N,3,2.6,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,128,NA,128,64,NA,3,5
678299,8-Hydroxyquinoline-2-carboxaldehyde isonicotinoyl hydrazone,292.29,C16H12N4O2,"InChI=1S/C16H12N4O2/c21-14-3-1-2-11-4-5-13(19-15(11)14)10-18-20-16(22)12-6-8-17-9-7-12/h1-10,21H,(H,20,22)",C1=CC2=C(C(=C1)O)N=C(C=C2)C=NNC(=O)C3=CC=NC=C3,QQUJBYPCLIELSF-UHFFFAOYSA-N,2,2,3,NA,NA,1,NA,NA,NA,NA,279,NA,NA,93,NA,NA,NA,NA,2,4
680502,"3-(4-t-Butylphenyl)-N-(2,3-dihydrobenzo(b)(1,4)dioxin-6-yl)acrylamide",337.4,C21H23NO3,"InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)/b11-6+",CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=CC3=C(C=C2)OCCO3,GZTFUVZVLYUPRG-IZZDOVSWSA-N,9,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
682195,3-Methoxy-6H-benzo[c]chromen-6-one,226.23,C14H10O3,"InChI=1S/C14H10O3/c1-16-9-6-7-11-10-4-2-3-5-12(10)14(15)17-13(11)8-9/h2-8H,1H3",COC1=CC2=C(C=C1)C3=CC=CC=C3C(=O)O2,BSGMHOUSWFFEMZ-UHFFFAOYSA-N,7,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
683511,"1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2-a][1,5]diazocin-8-one",190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m1/s1",C1[C@@H]2CNC[C@H]1C3=CC=CC(=O)N3C2,ANJTVLIZGCUXLD-BDAKNGLRSA-N,11,0.2,18,1,NA,13,NA,14,3,2,1154,64,NA,834,NA,898,192,128,6,51
683940,2-Mercapto-4(3H)-quinazolinone,178.21,C8H6N2OS,"InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)",C1=CC=C2C(=C1)C(=O)NC(=S)N2,PUPFOFVEHDNUJU-UHFFFAOYSA-N,9,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
685919,"(3-Thioxo-2,3-Dihydro-5h-[1,2,4]triazino[5,6-B]indol-5-Yl)acetic Acid",260.269,C11H8N4O2S,"InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)",C1=CC=C2C(=C1)C3=NNC(=S)N=C3N2CC(=O)O,LCMDWJXBUZDEKA-UHFFFAOYSA-N,10,0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
688009,Oxilofrine,181.23,C10H15NO2,"InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1",C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NC,OXFGTKPPFSCSMA-XVKPBYJWSA-N,10,0.6,NA,NA,NA,5,NA,1,3,NA,NA,NA,NA,340,NA,68,204,NA,3,9
688030,"1,2-Ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (R)-",184.19,C9H12O4,"InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1",COC1=C(C=CC(=C1)[C@H](CO)O)O,FBWPWWWZWKPJFL-QMMMGPOBSA-N,6,-0.7,6,1,NA,1,NA,1,2,NA,421,70,NA,70,NA,70,140,NA,5,11
688057,cis-Diethylstilbestrol,268.3,C18H20O2,"InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17-",CC/C(=C(\\CC)/C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O,RGLYKWWBQGJZGM-ZCXUNETKSA-N,7,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
688095,(S)-(-)-Pindolol,248.32,C14H20N2O2,"InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/t11-/m0/s1",CC(C)NC[C@@H](COC1=CC=CC2=C1C=CN2)O,JZQKKSLKJUAGIC-NSHDSACASA-N,9,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
688097,"(2R,3R,4R,5R)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol",297.34,C11H15N5O3S,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+/m0/s1",CSC[C@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,WUUGFSXJNOTRMR-WOIOKPISSA-N,5,-0.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
688272,Levosulpiride,341.4,C15H23N3O4S,"InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC,BGRJTUBHPOOWDU-NSHDSACASA-N,12,0.6,2,1,NA,10,3,NA,10,NA,132,66,NA,662,199,NA,662,NA,5,26
688390,Butaxamina,267.36,C15H25NO3,"InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/t10-,14-/m1/s1",C[C@H]([C@H](C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C,TWUSDDMONZULSC-QMTHXVAHSA-N,5,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
688561,Procaterol,290.36,C16H22N2O3,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1",CC[C@@H]([C@@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C,FKNXQNWAXFXVNW-BLLLJJGKSA-N,13,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
688563,"(R,S)-Procaterol",290.36,C16H22N2O3,"InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m1/s1",CC[C@H]([C@H](C1=C2C=CC(=O)NC2=C(C=C1)O)O)NC(C)C,FKNXQNWAXFXVNW-WBMJQRKESA-N,8,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
688566,(3r)-1-Azabicyclo[2.2.2]oct-3-Yl Hydroxy(Diphenyl)acetate,337.4,C21H23NO3,"InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1",C1CN2CCC1[C@H](C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,HGMITUYOCPPQLE-IBGZPJMESA-N,11,3.3,4,1,NA,NA,NA,NA,NA,NA,326,82,NA,NA,NA,NA,NA,NA,2,5
688592,CID 688592,220.25,C10H8N2O2S,"InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3-",C1=CC(=C(C=C1/C=C(/C#N)\\C(=S)N)O)O,ZGHQGWOETPXKLY-CLTKARDFSA-N,9,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
688597,cis-Zeatin,219.24,C10H13N5O,"InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-",C/C(=C/CNC1=NC=NC2=C1NC=N2)/CO,UZKQTCBAMSWPJD-UQCOIBPSSA-N,9,0.7,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,79,NA,79,79,NA,3,3
688674,"3',4'-Dimethoxyflavone",282.29,C17H14O4,"InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2)OC,ZGHORMOOTZTQFL-UHFFFAOYSA-N,9,3.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,1,2
689043,Caffeic acid,180.16,C9H8O4,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+",C1=CC(=C(C=C1/C=C/C(=O)O)O)O,QAIPRVGONGVQAS-DUXPYHPUSA-N,14,1.2,82,7,3,37,NA,75,3,NA,4205,359,154,1897,NA,3846,154,NA,6,207
689061,"4-Amino-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol",226.69,C8H7ClN4S,"InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)",C1=CC(=CC=C1C2=NNC(=S)N2N)Cl,OBKJAIJYUZQJFR-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
689075,Methyl caffeate,194.18,C10H10O4,"InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+",COC(=O)/C=C/C1=CC(=C(C=C1)O)O,OCNYGKNIVPVPPX-HWKANZROSA-N,8,1.5,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,148,NA,NA,2,3
690109,"Hydrazinecarbothioamide, 2-(1,2-dihydro-2-oxo-3H-indol-3-ylidene)-",220.25,C9H8N4OS,"InChI=1S/C9H8N4OS/c10-9(15)13-12-7-5-3-1-2-4-6(5)11-8(7)14/h1-4,11,14H,(H2,10,15)",C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)N,PEYNLAQGUNUQLY-UHFFFAOYSA-N,8,2.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
694463,6-Bromo-2-oxo-2H-chromene-3-carboxylic acid,269.05,C10H5BrO4,"InChI=1S/C10H5BrO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)",C1=CC2=C(C=C1Br)C=C(C(=O)O2)C(=O)O,XFQHPAXNKDYMOX-UHFFFAOYSA-N,7,2.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
697993,2-Mercaptobenzothiazole,167.3,C7H5NS2,"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",C1=CC=C2C(=C1)NC(=S)S2,YXIWHUQXZSMYRE-UHFFFAOYSA-N,17,2.4,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
698112,"6-Phenylimidazo(2,1-b)-1,3,4-thiadiazole-2-sulfonamide",280.3,C10H8N4O2S2,"InChI=1S/C10H8N4O2S2/c11-18(15,16)10-13-14-6-8(12-9(14)17-10)7-4-2-1-3-5-7/h1-6H,(H2,11,15,16)",C1=CC=C(C=C1)C2=CN3C(=N2)SC(=N3)S(=O)(=O)N,MQUYTXDAVCOCMX-UHFFFAOYSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
699127,N-[2-(5-Fluoro-1H-indol-3-yl)ethyl]acetamide,220.24,C12H13FN2O,"InChI=1S/C12H13FN2O/c1-8(16)14-5-4-9-7-15-12-3-2-10(13)6-11(9)12/h2-3,6-7,15H,4-5H2,1H3,(H,14,16)",CC(=O)NCCC1=CNC2=C1C=C(C=C2)F,UDLASALUJLTGJV-UHFFFAOYSA-N,8,0.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
699414,4-Methoxycinnamic acid,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+",COC1=CC=C(C=C1)/C=C/C(=O)O,AFDXODALSZRGIH-QPJJXVBHSA-N,13,1.8,24,3,1,7,NA,46,NA,1,1464,183,61,427,NA,2807,NA,61,6,82
700653,N-Acetyl-L-tryptophan,246.26,C13H14N2O3,"InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1",CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O,DZTHIGRZJZPRDV-LBPRGKRZSA-N,10,1.1,1,1,NA,1,NA,3,1,NA,78,78,NA,78,NA,235,78,NA,5,7
702558,N-Phthalyl-L-tryptophan,334.3,C19H14N2O4,"InChI=1S/C19H14N2O4/c22-17-13-6-1-2-7-14(13)18(23)21(17)16(19(24)25)9-11-10-20-15-8-4-3-5-12(11)15/h1-8,10,16,20H,9H2,(H,24,25)/t16-/m0/s1",C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O,HPTXLHAHLXOAKV-INIZCTEOSA-N,8,2.6,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,370,NA,NA,1,5
702862,"(2,4-Dimethylphenyl)hydrazine",136.19,C8H12N2,"InChI=1S/C8H12N2/c1-6-3-4-8(10-9)7(2)5-6/h3-5,10H,9H2,1-2H3",CC1=CC(=C(C=C1)NN)C,BDSHNNKBWNAZIM-UHFFFAOYSA-N,3,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
703964,5-Fluoro-3-(1-phenyl-1H-tetraazol-5-yl)-1H-indole,279.27,C15H10FN5,"InChI=1S/C15H10FN5/c16-10-6-7-14-12(8-10)13(9-17-14)15-18-19-20-21(15)11-4-2-1-3-5-11/h1-9,17H",C1=CC=C(C=C1)N2C(=NN=N2)C3=CNC4=C3C=C(C=C4)F,ZMDGJCZMJVHVHR-UHFFFAOYSA-N,1,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
704473,"N-(3-Methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine",267.4,C15H13N3S,"InChI=1S/C15H13N3S/c1-11-3-2-4-13(9-11)17-15-18-14(10-19-15)12-5-7-16-8-6-12/h2-10H,1H3,(H,17,18)",CC1=CC(=CC=C1)NC2=NC(=CS2)C3=CC=NC=C3,KATNUHQNJGNLPW-UHFFFAOYSA-N,8,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
706024,"4-[(6-Phenylthieno[2,3-d]pyrimidin-4-yl)oxy]benzaldehyde",332.4,C19H12N2O2S,InChI=1S/C19H12N2O2S/c22-11-13-6-8-15(9-7-13)23-18-16-10-17(14-4-2-1-3-5-14)24-19(16)21-12-20-18/h1-12H,C1=CC=C(C=C1)C2=CC3=C(N=CN=C3S2)OC4=CC=C(C=C4)C=O,BYOFGWKOPRCCDL-UHFFFAOYSA-N,2,4.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,134,NA,NA,NA,NA,1,2
706043,"1-(6-Phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylpropan-2-one",300.4,C15H12N2OS2,"InChI=1S/C15H12N2OS2/c1-10(18)8-19-14-12-7-13(11-5-3-2-4-6-11)20-15(12)17-9-16-14/h2-7,9H,8H2,1H3",CC(=O)CSC1=NC=NC2=C1C=C(S2)C3=CC=CC=C3,FHGYGOURWHLFKB-UHFFFAOYSA-N,3,3.8,NA,1,NA,4,NA,3,NA,NA,NA,66,NA,263,NA,197,NA,NA,3,8
707035,2-Mercaptobenzimidazole,150.2,C7H6N2S,"InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)",C1=CC=C2C(=C1)NC(=S)N2,YHMYGUUIMTVXNW-UHFFFAOYSA-N,12,1.7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
708627,(Z)-3-(4-Chlorophenyl)-2-Mercaptoacrylic Acid,214.67,C9H7ClO2S,"InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+",C1=CC(=CC=C1/C=C(\\C(=O)O)/S)Cl,VYZXSVKKNPHGGV-VMPITWQZSA-N,4,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
714286,"3-Amino-N-[(4-chlorophenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide",345.8,C17H16ClN3OS,"InChI=1S/C17H16ClN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7H,8,19H2,1-2H3,(H,20,22)",CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)Cl)N)C,FPRULFHDSFKYBV-UHFFFAOYSA-N,10,4.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
716312,4-Fluoro-L-phenylalanine,183.18,C9H10FNO2,"InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)F,XWHHYOYVRVGJJY-QMMMGPOBSA-N,9,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
717531,"3,4-Dimethoxycinnamic acid",208.21,C11H12O4,"InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+",COC1=C(C=C(C=C1)/C=C/C(=O)O)OC,HJBWJAPEBGSQPR-GQCTYLIASA-N,11,1.8,1,NA,NA,1,NA,3,NA,NA,81,NA,NA,81,NA,242,NA,NA,3,5
719408,1-Phenyl-3-(2-thiazolyl)-2-thiourea,235.3,C10H9N3S2,"InChI=1S/C10H9N3S2/c14-9(13-10-11-6-7-15-10)12-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13,14)",C1=CC=C(C=C1)NC(=S)NC2=NC=CS2,GCZZOZBWAZHCAN-UHFFFAOYSA-N,10,2.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,1,2
720071,Nitron,312.4,C20H16N4,InChI=1S/C20H16N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H,C1=CC=C(C=C1)N=C2[N-][N+](=CN2C3=CC=CC=C3)C4=CC=CC=C4,CWGBFIRHYJNILV-UHFFFAOYSA-N,7,4.4,2,NA,2,1,NA,NA,1,NA,177,NA,177,89,NA,NA,89,NA,4,6
720985,3-(3-Aminophenyl)-2H-chromen-2-one,237.25,C15H11NO2,"InChI=1S/C15H11NO2/c16-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)18-15(13)17/h1-9H,16H2",C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CC(=CC=C3)N,RHAQPESVLRVQJU-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
725544,"3-Amino-N-cyclopropyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide",261.339,C13H15N3OS,"InChI=1S/C13H15N3OS/c1-6-5-7(2)15-13-9(6)10(14)11(18-13)12(17)16-8-3-4-8/h5,8H,3-4,14H2,1-2H3,(H,16,17)",CC1=CC(=NC2=C1C(=C(S2)C(=O)NC3CC3)N)C,UUPIXVFXQKCVSJ-UHFFFAOYSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
725701,O-Benzyl-L-tyrosine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/t15-/m0/s1",C1=CC=C(C=C1)COC2=CC=C(C=C2)C[C@@H](C(=O)O)N,KAFHLONDOVSENM-HNNXBMFYSA-N,7,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
726987,N-Carbobenzyloxy-L-valine,251.28,C13H17NO4,"InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-/m0/s1",CC(C)[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1,CANZBRDGRHNSGZ-NSHDSACASA-N,7,1.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
729483,N-[(Z)-(2-Oxonaphthalen-1-ylidene)methyl]thiophene-2-sulfonamide,317.4,C15H11NO3S2,"InChI=1S/C15H11NO3S2/c17-14-8-7-11-4-1-2-5-12(11)13(14)10-16-21(18,19)15-6-3-9-20-15/h1-10,17H",C1=CC=C2C(=C1)C=CC(=C2C=NS(=O)(=O)C3=CC=CS3)O,TVIVJHZHPKNDAQ-UHFFFAOYSA-N,7,3.7,3,NA,1,1,NA,2,NA,NA,230,NA,77,77,NA,154,NA,NA,4,7
730769,4-[4-(Dimethylamino)styryl]-n-methylpyridinium,239.33,C16H19N2,"InChI=1S/C16H19N2/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15/h4-13H,1-3H3/q+1",C[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N(C)C,WVKVDDALQQZUGC-UHFFFAOYSA-N,7,3.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
735138,(Diphenylamino)acetic acid,227.26,C14H13NO2,"InChI=1S/C14H13NO2/c16-14(17)11-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,17)",C1=CC=C(C=C1)N(CC(=O)O)C2=CC=CC=C2,KFLKTDAONDZLAN-UHFFFAOYSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
735156,"1,8-Naphthyridine-2-carboxylic acid",174.16,C9H6N2O2,"InChI=1S/C9H6N2O2/c12-9(13)7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H,12,13)",C1=CC2=C(N=C1)N=C(C=C2)C(=O)O,SNLMOXFUCILIPL-UHFFFAOYSA-N,8,1.3,4,NA,NA,2,NA,4,NA,NA,320,NA,NA,160,NA,320,NA,NA,3,10
735755,"3,4,5-Trimethoxycinnamic acid",238.24,C12H14O5,"InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O,YTFVRYKNXDADBI-SNAWJCMRSA-N,10,1.4,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
735939,N-(4-Acetylphenyl)-2-chloroacetamide,211.64,C10H10ClNO2,"InChI=1S/C10H10ClNO2/c1-7(13)8-2-4-9(5-3-8)12-10(14)6-11/h2-5H,6H2,1H3,(H,12,14)",CC(=O)C1=CC=C(C=C1)NC(=O)CCl,FLMLTMFETZMOHW-UHFFFAOYSA-N,6,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
736083,"(6As)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol",267.32,C17H17NO2,"InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1",CN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,VMWNQDUVQKEIOC-ZDUSSCGKSA-N,8,2.3,NA,NA,NA,5,NA,1,NA,NA,NA,NA,NA,426,NA,85,NA,NA,2,6
736172,(2S)-2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid,198.17,C9H10O5,"InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1",COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O,CGQCWMIAEPEHNQ-QMMMGPOBSA-N,10,-0.2,1,1,NA,4,NA,2,NA,NA,64,64,NA,256,NA,128,NA,NA,4,8
736190,4-Chloro-L-phenylalanine,199.63,C9H10ClNO2,"InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)Cl,NIGWMJHCCYYCSF-QMMMGPOBSA-N,7,-0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,172,NA,86,86,NA,3,4
736224,Methyl 2-amino-5-bromobenzoate,230.06,C8H8BrNO2,"InChI=1S/C8H8BrNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3",COC(=O)C1=C(C=CC(=C1)Br)N,QVNYNHCNNGKULA-UHFFFAOYSA-N,5,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
736228,"2,4-Dihydroxy-3,6-dimethylbenzoic acid",182.17,C9H10O4,"InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)",CC1=CC(=C(C(=C1C(=O)O)O)C)O,VHNLJRRECIZZPX-UHFFFAOYSA-N,7,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
736234,Methyl l-phenylalaninate,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1",COC(=O)[C@H](CC1=CC=CC=C1)N,VSDUZFOSJDMAFZ-VIFPVBQESA-N,6,1.1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
736282,Lobelin,337.5,C22H27NO2,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21+/m1/s1",CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O,MXYUKLILVYORSK-HKBOAZHASA-N,10,3.8,3,NA,1,4,NA,3,NA,NA,203,NA,68,270,NA,203,NA,NA,4,11
736681,Ethyl ferulate,222.24,C12H14O4,"InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+",CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC,ATJVZXXHKSYELS-FNORWQNLSA-N,9,2.2,8,NA,NA,2,NA,5,NA,NA,632,NA,NA,158,NA,395,NA,NA,3,15
736715,Urocanic acid,138.12,C6H6N2O2,"InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+",C1=C(NC=N1)/C=C/C(=O)O,LOIYMIARKYCTBW-OWOJBTEDSA-N,11,0,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,64,NA,NA,2,2
737082,"4-Amino-5-phenyl-4H-1,2,4-triazole-3-thiol",192.24,C8H8N4S,"InChI=1S/C8H8N4S/c9-12-7(10-11-8(12)13)6-4-2-1-3-5-6/h1-5H,9H2,(H,11,13)",C1=CC=C(C=C1)C2=NNC(=S)N2N,OKNHZPGPLNUEPC-UHFFFAOYSA-N,8,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
738302,"N,N-Dimethyl-N'-p-tolylsulphamide",214.29,C9H14N2O2S,"InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3",CC1=CC=C(C=C1)NS(=O)(=O)N(C)C,UDCDOJQOXWCCSD-UHFFFAOYSA-N,10,1.2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
746661,N-[3-(1H-Benzimidazol-2-yl)phenyl]-3-methylbenzamide,327.4,C21H17N3O,"InChI=1S/C21H17N3O/c1-14-6-4-8-16(12-14)21(25)22-17-9-5-7-15(13-17)20-23-18-10-2-3-11-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)",CC1=CC(=CC=C1)C(=O)NC2=CC=CC(=C2)C3=NC4=CC=CC=C4N3,BFAZKDZNMRHORZ-UHFFFAOYSA-N,3,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
748328,"4-Amino-N-[3-(3H-1,3-benzoxazol-2-ylidene)-4-oxo-1-cyclohexa-1,5-dienyl]benzamide",345.4,C20H15N3O3,"InChI=1S/C20H15N3O3/c21-13-7-5-12(6-8-13)19(25)22-14-9-10-17(24)15(11-14)20-23-16-3-1-2-4-18(16)26-20/h1-11,24H,21H2,(H,22,25)",C1=CC=C2C(=C1)N=C(O2)C3=C(C=CC(=C3)NC(=O)C4=CC=C(C=C4)N)O,NVVIQGMTHCUMFT-UHFFFAOYSA-N,5,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
754332,2-[(E)-2-Phenylethenyl]chromen-4-one,248.27,C17H12O2,InChI=1S/C17H12O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-12H/b11-10+,C1=CC=C(C=C1)/C=C/C2=CC(=O)C3=CC=CC=C3O2,LSTAHPMLLDYWKN-ZHACJKMWSA-N,8,4.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
762654,1-Benzoylpiperazine,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13/h1-5,12H,6-9H2",C1CN(CCN1)C(=O)C2=CC=CC=C2,VUNXBQRNMNVUMV-UHFFFAOYSA-N,7,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
768109,"2-Amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide",249.33,C12H15N3OS,"InChI=1S/C12H15N3OS/c1-3-15(4-2)11(16)8-5-6-9-10(7-8)17-12(13)14-9/h5-7H,3-4H2,1-2H3,(H2,13,14)",CCN(CC)C(=O)C1=CC2=C(C=C1)N=C(S2)N,XMXLVNVGGJBUPF-UHFFFAOYSA-N,4,2.2,2,NA,NA,2,NA,2,NA,NA,145,NA,NA,145,NA,145,NA,NA,3,6
771596,"1-Oxa-4,7,10-triazacyclododecane",173.26,C8H19N3O,"InChI=1S/C8H19N3O/c1-3-10-5-7-12-8-6-11-4-2-9-1/h9-11H,1-8H2",C1CNCCOCCNCCN1,NLINGGCQUVARNS-UHFFFAOYSA-N,7,-1.7,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
775636,"4-(1,3,4-Oxadiazol-2-yl)pyridine",147.13,C7H5N3O,InChI=1S/C7H5N3O/c1-3-8-4-2-6(1)7-10-9-5-11-7/h1-5H,C1=CN=CC=C1C2=NN=CO2,UTYDSRLFMRPPHP-UHFFFAOYSA-N,6,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
776123,Decursinol angelate,328.4,C19H20O5,"InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C,AGABNGOXUSXQDD-XKGFZTIGSA-N,7,3.7,3,NA,NA,1,NA,NA,NA,NA,224,NA,NA,75,NA,NA,NA,NA,2,4
776133,"(3R)-3-Hydroxy-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one",202.21,C11H10N2O2,"InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m1/s1",C1CN2C(=NC3=CC=CC=C3C2=O)[C@@H]1O,SDIVYZXRQHWCKF-SECBINFHSA-N,6,0.4,3,NA,NA,2,NA,1,NA,NA,236,NA,NA,157,NA,79,NA,NA,3,6
781301,N-(4-Methoxybenzyl)-1-(naphthalen-1-yl)methanamine,277.4,C19H19NO,"InChI=1S/C19H19NO/c1-21-18-11-9-15(10-12-18)13-20-14-17-7-4-6-16-5-2-3-8-19(16)17/h2-12,20H,13-14H2,1H3",COC1=CC=C(C=C1)CNCC2=CC=CC3=CC=CC=C32,GIFYKGIODMXYNT-UHFFFAOYSA-N,8,4.1,1,1,NA,NA,NA,1,NA,NA,85,85,NA,NA,NA,85,NA,NA,3,3
781883,(r)-2-(2-Oxo-4-phenylpyrrolidin-1-yl)acetamide,218.25,C12H14N2O2,"InChI=1S/C12H14N2O2/c13-11(15)8-14-7-10(6-12(14)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)/t10-/m0/s1",C1[C@@H](CN(C1=O)CC(=O)N)C2=CC=CC=C2,LYONXVJRBWWGQO-JTQLQIEISA-N,4,0.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
817024,"Imidazo[2,1-b]thiazole",124.17,C5H4N2S,InChI=1S/C5H4N2S/c1-2-7-3-4-8-5(7)6-1/h1-4H,C1=CN2C=CSC2=N1,UFBBWLWUIISIPW-UHFFFAOYSA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
817540,"4,6-Diphenylpyrimidine",232.28,C16H12N2,InChI=1S/C16H12N2/c1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14/h1-12H,C1=CC=C(C=C1)C2=CC(=NC=N2)C3=CC=CC=C3,BWRMZQGIDWILAU-UHFFFAOYSA-N,6,3.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
817620,5-Bromo-2-nitropyridine,202.99,C5H3BrN2O2,InChI=1S/C5H3BrN2O2/c6-4-1-2-5(7-3-4)8(9)10/h1-3H,C1=CC(=NC=C1Br)[N+](=O)[O-],ATXXLNCPVSUCNK-UHFFFAOYSA-N,5,1.7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
817923,Phenyl-Alanine,165.19,C9H11NO2,"InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1",C[C@@H](C(=O)O)NC1=CC=CC=C1,XWKAVQKJQBISOL-ZETCQYMHSA-N,4,1.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
818567,"Ethyl 5-amino-3-thioxo-3H-1,2-dithiole-4-carboxylate",221.3,C6H7NO2S3,"InChI=1S/C6H7NO2S3/c1-2-9-5(8)3-4(7)11-12-6(3)10/h2,7H2,1H3",CCOC(=O)C1=C(SSC1=S)N,AJKJMMOOZCTJMG-UHFFFAOYSA-N,6,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
821433,"8-[(2R)-2,3-Dihydroxy-3-methylbutyl]-7-methoxychromen-2-one",278.3,C15H18O5,"InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m1/s1",CC(C)([C@@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O,KGGUASRIGLRPAX-GFCCVEGCSA-N,3,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
821434,"8-[(2S)-2,3-Dihydroxy-3-methylbutyl]-7-methoxychromen-2-one",278.3,C15H18O5,"InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1",CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O,KGGUASRIGLRPAX-LBPRGKRZSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
825369,"Thiourea, N-ethyl-N-phenyl-",180.27,C9H12N2S,"InChI=1S/C9H12N2S/c1-2-11(9(10)12)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,12)",CCN(C1=CC=CC=C1)C(=S)N,XVNPNGPNQJUMSL-UHFFFAOYSA-N,8,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
827500,2-(4-Nitrophenyl)Benzo[D]Thiazole,256.279,C13H8N2O2S,InChI=1S/C13H8N2O2S/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H,C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)[N+](=O)[O-],KEJBDGQLLLLBGE-UHFFFAOYSA-N,8,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
830608,"(1E,4E)-1,5-Bis(2-methoxyphenyl)penta-1,4-dien-3-one",294.3,C19H18O3,"InChI=1S/C19H18O3/c1-21-18-9-5-3-7-15(18)11-13-17(20)14-12-16-8-4-6-10-19(16)22-2/h3-14H,1-2H3/b13-11+,14-12+",COC1=CC=CC=C1/C=C/C(=O)/C=C/C2=CC=CC=C2OC,RCZMPCUUTSDNAJ-PHEQNACWSA-N,6,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
831389,"trans-1-Methyl-4-[4-dimethylaminophenylethenyl]-1,2,3,6-tetra-hydropyridine",242.36,C16H22N2,"InChI=1S/C16H22N2/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15/h4-10H,11-13H2,1-3H3/b5-4+",CN1CCC(=CC1)/C=C/C2=CC=C(C=C2)N(C)C,PPYMVOLPVMJVPL-SNAWJCMRSA-N,2,2.9,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,2,2
831629,"N-(1,3-Benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide",324.2,C15H11Cl2NO3,"InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)",C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(C=CC=C3Cl)Cl,NMKJFZCBCIUYHI-UHFFFAOYSA-N,10,4,5,NA,NA,4,NA,8,1,NA,347,NA,NA,277,NA,554,69,NA,4,18
833992,2-(4-Phenylpiperidino)cyclohexanol,259.399,C17H25NO,"InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/t16-,17-/m0/s1",C1CC[C@@H]([C@H](C1)N2CCC(CC2)C3=CC=CC=C3)O,YSSBJODGIYRAMI-IRXDYDNUSA-N,10,3.2,19,3,NA,3,NA,5,NA,NA,1374,217,NA,217,NA,362,NA,NA,4,30
836002,N-(3-Chlorophenyl)picolinamide,232.66,C12H9ClN2O,"InChI=1S/C12H9ClN2O/c13-9-4-3-5-10(8-9)15-12(16)11-6-1-2-7-14-11/h1-8H,(H,15,16)",C1=CC=NC(=C1)C(=O)NC2=CC(=CC=C2)Cl,SUYUTNCKIOLMAJ-UHFFFAOYSA-N,9,2.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,191,NA,96,NA,NA,2,3
838394,"6-(2-Amino-1,3-benzothiazol-6-yl)-1,3-benzothiazol-2-amine",298.4,C14H10N4S2,"InChI=1S/C14H10N4S2/c15-13-17-9-3-1-7(5-11(9)19-13)8-2-4-10-12(6-8)20-14(16)18-10/h1-6H,(H2,15,17)(H2,16,18)",C1=CC2=C(C=C1C3=CC4=C(C=C3)N=C(S4)N)SC(=N2)N,HLSKHLKDERDCLH-UHFFFAOYSA-N,2,3.8,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,NA,NA,NA,2,2
840433,1-Methyl-1H-indazol-6-amine,147.18,C8H9N3,"InChI=1S/C8H9N3/c1-11-8-4-7(9)3-2-6(8)5-10-11/h2-5H,9H2,1H3",CN1C2=C(C=CC(=C2)N)C=N1,YTKNUPJYGSOVLV-UHFFFAOYSA-N,5,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
849421,"6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole",220.24,C12H13FN2O,"InChI=1S/C12H13FN2O/c13-9-1-2-10-11(7-9)16-15-12(10)8-3-5-14-6-4-8/h1-2,7-8,14H,3-6H2",C1CNCCC1C2=NOC3=C2C=CC(=C3)F,MRMGJMGHPJZSAE-UHFFFAOYSA-N,7,2,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
850221,"2,6-Dichloropyridine-3,5-dicarbonitrile",198.01,C7HCl2N3,InChI=1S/C7HCl2N3/c8-6-4(2-10)1-5(3-11)7(9)12-6/h1H,C1=C(C(=NC(=C1C#N)Cl)Cl)C#N,JWVLIQKMDXWUFT-UHFFFAOYSA-N,3,2.2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
853294,"4-Amino-5-pyridin-3-yl-4H-[1,2,4]triazole-3-thiol",193.23,C7H7N5S,"InChI=1S/C7H7N5S/c8-12-6(10-11-7(12)13)5-2-1-3-9-4-5/h1-4H,8H2,(H,11,13)",C1=CC(=CN=C1)C2=NNC(=S)N2N,PMSNUXITFAAPEK-UHFFFAOYSA-N,5,-0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
853433,Isoeugenol,164.2,C10H12O2,"InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+",C/C=C/C1=CC(=C(C=C1)O)OC,BJIOGJUNALELMI-ONEGZZNKSA-N,15,2.6,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
853560,Diphenylphosphinamide,217.2,C12H12NOP,"InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14)",C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)N,RIGIWEGXTTUCIQ-UHFFFAOYSA-N,5,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
854019,Cotinine,176.21,C10H12N2O,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1",CN1[C@@H](CCC1=O)C2=CN=CC=C2,UIKROCXWUNQSPJ-VIFPVBQESA-N,16,-0.3,20,6,1,14,NA,11,5,NA,980,294,49,686,NA,539,245,NA,6,57
854023,"(1R,2R,4S)-2-(6-Chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane",208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1",C1C[C@@H]2[C@H](C[C@H]1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-IVZWLZJFSA-N,11,2.2,42,9,NA,19,NA,23,2,5,2688,576,NA,1216,NA,1472,128,320,6,100
854026,Huperzine A,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1",C/C=C/1\\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-YQEJDHNASA-N,13,0,263,47,NA,2,NA,42,NA,1,16180,2891,NA,123,NA,2584,NA,62,5,355
854047,"2,6-Dichloronicotinic acid",192,C6H3Cl2NO2,"InChI=1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)",C1=CC(=NC(=C1C(=O)O)Cl)Cl,AJPKQSSFYHPYMH-UHFFFAOYSA-N,5,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
864492,"3-Amino-N-[(4-methoxyphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide",341.4,C18H19N3O2S,"InChI=1S/C18H19N3O2S/c1-10-8-11(2)21-18-14(10)15(19)16(24-18)17(22)20-9-12-4-6-13(23-3)7-5-12/h4-8H,9,19H2,1-3H3,(H,20,22)",CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)OC)N)C,MDNWGCQSCGNTKH-UHFFFAOYSA-N,9,3.9,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
888023,"(1R,2S)-2-[(3,5-Dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid",316.2,C14H15Cl2NO3,"InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1",C1CC[C@H]([C@H](C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O,VSMUYYFJVFSVCA-NWDGAFQWSA-N,8,3.4,NA,NA,NA,3,1,2,1,NA,NA,NA,NA,246,82,164,82,NA,4,7
888026,"(1S,2R)-2-[(3,5-Dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid",316.2,C14H15Cl2NO3,"InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11-,12+/m1/s1",C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O,VSMUYYFJVFSVCA-NEPJUHHUSA-N,5,3.4,NA,NA,NA,3,1,2,1,NA,NA,NA,NA,246,82,164,82,NA,4,7
888997,"2-(4-Methoxyphenyl)-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine",280.28,C14H12N6O,"InChI=1S/C14H12N6O/c1-19-13-11(7-16-19)14-17-12(18-20(14)8-15-13)9-3-5-10(21-2)6-4-9/h3-8H,1-2H3",CN1C2=C(C=N1)C3=NC(=NN3C=N2)C4=CC=C(C=C4)OC,PDVQAMZMCITFEW-UHFFFAOYSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
899323,2-(4-(Tert-butyl)phenyl)-1H-benzo[d]imidazole,250.34,C17H18N2,"InChI=1S/C17H18N2/c1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16/h4-11H,1-3H3,(H,18,19)",CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2,LQUNNCQSFFKSSK-UHFFFAOYSA-N,8,4.9,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
907457,6-Epi-aloperine,232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15-/m1/s1",C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-CBBWQLFWSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
907504,"(1R,9R,13Z)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15+/m0/s1",C/C=C\\1/[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-SEQYCRGISA-N,8,0,250,44,NA,2,NA,41,NA,1,15467,2722,NA,124,NA,2537,NA,62,5,338
909822,CyPPA,285.39,C16H23N5,"InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19)",CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC3CCCCC3,USEMRPYUFJNFQN-UHFFFAOYSA-N,9,3.8,NA,NA,NA,3,NA,3,2,NA,NA,NA,NA,232,NA,232,155,NA,3,8
910172,7-(Benzyloxy)-2H-chromen-2-one,252.26,C16H12O3,"InChI=1S/C16H12O3/c17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12/h1-10H,11H2",C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=CC(=O)O3,QDLFCBKKECTJSK-UHFFFAOYSA-N,9,3.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
914268,"(6S)-2-Chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide",262.73,C14H15ClN2O,"InChI=1S/C14H15ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(16)18)13(9)17-12/h5-7,10,17H,1-4H2,(H2,16,18)/t10-/m0/s1",C1CCC2=C([C@H](C1)C(=O)N)NC3=C2C=C(C=C3)Cl,ABIVOOWWGYJNLV-JTQLQIEISA-N,9,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
927704,CID 927704,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12-,13+,15+/m0/s1",CC1=CCC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-RMRHIDDWSA-N,11,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
927709,N-Methylanabasine,176.26,C11H16N2,"InChI=1S/C11H16N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1",CN1CCCC[C@H]1C2=CN=CC=C2,WHAIHNKQZOMXJJ-NSHDSACASA-N,6,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
941361,Flunarizine,404.5,C26H26F2N2,"InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+",C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,SMANXXCATUTDDT-QPJJXVBHSA-N,13,6,6,9,2,24,14,11,47,1,327,490,109,1307,762,599,2559,54,8,114
941650,Orbinamon,443.6,C23H29N3O2S2,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8+",CN1CCN(CC1)CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,GFBKORZTTCHDGY-UFWORHAWSA-N,14,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
941651,Tiotixene,443.6,C23H29N3O2S2,"InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-",CN1CCN(CC1)CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,GFBKORZTTCHDGY-UWVJOHFNSA-N,14,3.8,3,3,NA,1,1,NA,3,NA,198,198,NA,66,66,NA,198,NA,5,11
969462,(S)-Donepezil,379.5,C24H29NO3,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m0/s1",COC1=C(C=C2C(=C1)C[C@@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,ADEBPBSSDYVVLD-FQEVSTJZSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
969472,Eszopiclone,388.8,C17H17ClN6O3,"InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1",CN1CCN(CC1)C(=O)O[C@H]2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl,GBBSUAFBMRNDJC-INIZCTEOSA-N,15,0.5,2,5,NA,5,NA,3,NA,NA,130,326,NA,326,NA,196,NA,NA,4,15
969488,D-Tetrahydropalmatine,355.4,C21H25NO4,"InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1",COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC,AEQDJSLRWYMAQI-QGZVFWFLSA-N,6,3.2,1,NA,NA,1,NA,2,NA,NA,70,NA,NA,70,NA,140,NA,NA,3,4
969491,Dieldrin,380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-",C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-PICURKEMSA-N,16,3.7,10,NA,2,51,NA,23,2,1,565,NA,113,2880,NA,1299,113,56,6,89
969516,Curcumin,368.4,C21H20O6,"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+",COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,VFLDPWHFBUODDF-FCXRPNKRSA-N,16,3.2,728,85,40,216,NA,626,22,5,28687,3349,1576,8512,NA,24668,867,197,7,1722
983464,"3,4,5-Trimethoxy-N-(4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl)benzamide",417.5,C24H23N3O4,"InChI=1S/C24H23N3O4/c1-15-6-5-11-27-14-19(26-23(15)27)16-7-9-18(10-8-16)25-24(28)17-12-20(29-2)22(31-4)21(13-17)30-3/h5-14H,1-4H3,(H,25,28)",CC1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC,DRVIKYTZILDXIS-UHFFFAOYSA-N,4,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
984333,4-({[(4-Tert-Butylphenyl)sulfonyl]amino}methyl)-N-(Pyridin-3-Yl)benzamide,423.5,C23H25N3O3S,"InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)",CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC2=CC=C(C=C2)C(=O)NC3=CN=CC=C3,NGQPRVWTFNBUHA-UHFFFAOYSA-N,9,3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
990800,"[(2R,3R,4S,5S)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate",370.31,C15H18N2O9,"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13+,14+/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,AUFUWRKPQLGTGF-ZZVYKPCYSA-N,5,-0.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,2,2
992586,2-[4-[(4-Bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid,468.3,C18H14BrNO5S2,"InChI=1S/C18H14BrNO5S2/c19-11-5-7-12(8-6-11)27(24,25)20-15-9-16(26-10-17(21)22)18(23)14-4-2-1-3-13(14)15/h1-9,20,23H,10H2,(H,21,22)",C1=CC=C2C(=C1)C(=CC(=C2O)SCC(=O)O)NS(=O)(=O)C3=CC=C(C=C3)Br,WUGANDSUVKXMEC-UHFFFAOYSA-N,8,4.1,2,NA,NA,1,NA,1,NA,NA,167,NA,NA,84,NA,84,NA,NA,3,4
998021,"2,2-Diphenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide",449.5,C23H19N3O3S2,"InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)",C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4,URSQNPPONHUJDL-UHFFFAOYSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
1000015,2-[N-(4-Methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-pyridin-3-ylacetamide,449.4,C21H18F3N3O3S,"InChI=1S/C21H18F3N3O3S/c1-15-7-9-19(10-8-15)31(29,30)27(14-20(28)26-17-5-3-11-25-13-17)18-6-2-4-16(12-18)21(22,23)24/h2-13H,14H2,1H3,(H,26,28)",CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NC2=CN=CC=C2)C3=CC=CC(=C3)C(F)(F)F,SGJWDWOZKFHUMS-UHFFFAOYSA-N,2,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
1000980,"2-[N-(Benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide",474.9,C22H19ClN2O6S,"InChI=1S/C22H19ClN2O6S/c1-29-19-9-7-15(23)11-18(19)25(32(27,28)17-5-3-2-4-6-17)13-22(26)24-16-8-10-20-21(12-16)31-14-30-20/h2-12H,13-14H2,1H3,(H,24,26)",COC1=C(C=C(C=C1)Cl)N(CC(=O)NC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC=CC=C4,ZGYSGIYKAVUVOR-UHFFFAOYSA-N,3,3.9,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
1011240,Isrib,451.3,C22H24Cl2N2O4,"InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)",C1CC(CCC1NC(=O)COC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)Cl,HJGMCDHQPXTGAV-UHFFFAOYSA-N,7,4.8,3,1,2,NA,NA,13,NA,NA,224,75,149,NA,NA,970,NA,NA,4,19
1013376,Tenovin-1,369.5,C20H23N3O2S,"InChI=1S/C20H23N3O2S/c1-13(24)21-16-9-11-17(12-10-16)22-19(26)23-18(25)14-5-7-15(8-6-14)20(2,3)4/h5-12H,1-4H3,(H,21,24)(H2,22,23,25,26)",CC(=O)NC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C(C)(C)C,WOWJIWFCOPZFGV-UHFFFAOYSA-N,8,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
1019847,"N,N'-Bis(8-quinolyl)-2,6-pyridinedicarboxamide",419.4,C25H17N5O2,"InChI=1S/C25H17N5O2/c31-24(29-18-10-1-6-16-8-4-14-26-22(16)18)20-12-3-13-21(28-20)25(32)30-19-11-2-7-17-9-5-15-27-23(17)19/h1-15H,(H,29,31)(H,30,32)",C1=CC2=C(C(=C1)NC(=O)C3=NC(=CC=C3)C(=O)NC4=CC=CC5=C4N=CC=C5)N=CC=C2,GYWLGWZRDKEPPD-UHFFFAOYSA-N,1,3.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
1020637,"5-[4-(Benzyloxy)-3-chlorobenzylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione",372.8,C18H13ClN2O3S,"InChI=1S/C18H13ClN2O3S/c19-14-9-12(8-13-16(22)20-18(25)21-17(13)23)6-7-15(14)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,20,21,22,23,25)",C1=CC=C(C=C1)COC2=C(C=C(C=C2)C=C3C(=O)NC(=S)NC3=O)Cl,WJNBKDZARWFFKR-UHFFFAOYSA-N,6,3.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,186,NA,93,NA,NA,2,3
1029232,SecinH3,460.5,C24H20N4O4S,"InChI=1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)",COC1=NN(C(=N1)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)CSC5=CC=CC=C5,QPGYAMIHXLCFTJ-UHFFFAOYSA-N,8,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
1032882,Peucedanocoumarin III,386.4,C21H22O7,"InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C,LYUZYPKZQDYMEE-KNXUDURGSA-N,2,3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
1041822,"(3S)-2'-Amino-2,5'-dioxospiro[1H-indole-3,4'-pyrano[3,2-c]chromene]-3'-carbonitrile",357.3,C20H11N3O4,"InChI=1S/C20H11N3O4/c21-9-12-17(22)27-16-10-5-1-4-8-14(10)26-18(24)15(16)20(12)11-6-2-3-7-13(11)23-19(20)25/h1-8H,22H2,(H,23,25)/t20-/m0/s1",C1=CC=C2C(=C1)C3=C(C(=O)O2)[C@]4(C5=CC=CC=C5NC4=O)C(=C(O3)N)C#N,LVMGNROSSQSESR-FQEVSTJZSA-N,0,1.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
1078111,"6-Amino-7-(1H-benzimidazol-2-yl)-5-[3-(diethylamino)propyl]pyrrolo[2,3-b]pyrazine-2,3-dicarbonitrile",413.5,C22H23N9,"InChI=1S/C22H23N9/c1-3-30(4-2)10-7-11-31-20(25)18(21-27-14-8-5-6-9-15(14)28-21)19-22(31)29-17(13-24)16(12-23)26-19/h5-6,8-9H,3-4,7,10-11,25H2,1-2H3,(H,27,28)",CCN(CC)CCCN1C(=C(C2=NC(=C(N=C21)C#N)C#N)C3=NC4=CC=CC=C4N3)N,SZUYNNSSCOCFTF-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
1087337,"2-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1,3-dioxoisoindoline-5-carboxylic acid",377.3,C20H15N3O5,"InChI=1S/C20H15N3O5/c1-11-16(19(26)23(21(11)2)13-6-4-3-5-7-13)22-17(24)14-9-8-12(20(27)28)10-15(14)18(22)25/h3-10H,1-2H3,(H,27,28)",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O,ZFYSDSINNOLWGO-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
1088438,Nodinitib-1,287.34,C14H13N3O2S,"InChI=1S/C14H13N3O2S/c1-10-6-8-11(9-7-10)20(18,19)17-13-5-3-2-4-12(13)16-14(17)15/h2-9H,1H3,(H2,15,16)",CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3N=C2N,SRFABRWQVPCPRG-UHFFFAOYSA-N,10,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
1093278,5-Chloro-7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinolin-8-ol,354.8,C19H19ClN4O,"InChI=1S/C19H19ClN4O/c20-16-12-14(19(25)18-15(16)4-3-7-22-18)13-23-8-10-24(11-9-23)17-5-1-2-6-21-17/h1-7,12,25H,8-11,13H2",C1CN(CCN1CC2=CC(=C3C=CC=NC3=C2O)Cl)C4=CC=CC=N4,OPEJNANYABTIGC-UHFFFAOYSA-N,7,3.2,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,NA,NA,2,2
1096292,"2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide",420.6,C22H20N4OS2,"InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)",CC1=CC(=NC(=N1)SCC(=O)NC2=NC=C(S2)CC3=CC=CC4=CC=CC=C43)C,MENNDDDTIIZDDN-UHFFFAOYSA-N,8,5.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,1,2
1102771,High Temperature Requirement A2 Inhibitor I,495.5,C27H17N3O5S,InChI=1S/C27H17N3O5S/c31-25-22(17-20-15-16-24(35-20)21-13-7-8-14-23(21)30(33)34)26(32)29(19-11-5-2-6-12-19)27(36)28(25)18-9-3-1-4-10-18/h1-17H,C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])C(=O)N(C2=S)C5=CC=CC=C5,NVNSXBXKNMWKEJ-UHFFFAOYSA-N,7,5.6,1,NA,1,2,NA,4,NA,NA,77,NA,77,155,NA,310,NA,NA,4,8
1105817,"(E)-3-(2-Chlorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide",419.9,C18H14ClN3O3S2,"InChI=1S/C18H14ClN3O3S2/c19-16-4-2-1-3-13(16)5-10-17(23)21-14-6-8-15(9-7-14)27(24,25)22-18-20-11-12-26-18/h1-12H,(H,20,22)(H,21,23)/b10-5+",C1=CC=C(C(=C1)/C=C/C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3)Cl,UMWKHNBTANBHCS-BJMVGYQFSA-N,5,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
1117189,"N-[5-[2-(2-Methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide",360.5,C16H16N4O2S2,"InChI=1S/C16H16N4O2S2/c1-9-14(24-16(17-9)18-10(2)21)12-8-23-15(20-12)19-11-6-4-5-7-13(11)22-3/h4-8H,1-3H3,(H,19,20)(H,17,18,21)",CC1=C(SC(=N1)NC(=O)C)C2=CSC(=N2)NC3=CC=CC=C3OC,ZADCDCMLLGDCRM-UHFFFAOYSA-N,5,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
1150567,"1-Benzyl-4-[(5,6-dimethoxy-1-indanon-2-YL)methyl]piperidine",379.5,C24H29NO3,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1",COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC,ADEBPBSSDYVVLD-HXUWFJFHSA-N,8,4.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
1150683,"2-(4-Oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetohydrazide",408.5,C20H16N4O2S2,"InChI=1S/C20H16N4O2S2/c21-23-16(25)12-28-20-22-18-17(15(11-27-18)13-7-3-1-4-8-13)19(26)24(20)14-9-5-2-6-10-14/h1-11H,12,21H2,(H,23,25)",C1=CC=C(C=C1)C2=CSC3=C2C(=O)N(C(=N3)SCC(=O)NN)C4=CC=CC=C4,WLBUICQBNZXIDJ-UHFFFAOYSA-N,8,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
1150897,"2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide",355.4,C18H21N5O3,"InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)",CC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C,HEQDZPHDVAOBLN-UHFFFAOYSA-N,9,1.7,1,NA,NA,NA,NA,2,NA,NA,67,NA,NA,NA,NA,134,NA,NA,2,3
1152279,(+)-Scoulerine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1",COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O,KNWVMRVOBAFFMH-OAHLLOKOSA-N,8,2.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
1201482,"4,6-Diamino-2-mercaptopyrimidine",142.19,C4H6N4S,"InChI=1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)",C1=C(NC(=S)N=C1N)N,QCAWOHUJKPKOMD-UHFFFAOYSA-N,7,-1.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
1201518,(-)-Borneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1",C[C@]12CC[C@H](C1(C)C)C[C@H]2O,DTGKSKDOIYIVQL-QXFUBDJGSA-N,15,2.7,9,1,NA,1,NA,10,NA,NA,565,63,NA,63,NA,628,NA,NA,4,21
1201521,(+)-Fenchone,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1",C[C@]12CC[C@H](C1)C(C2=O)(C)C,LHXDLQBQYFFVNW-XCBNKYQSSA-N,10,2.3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
1201543,Cuscohygrine,224.34,C13H24N2O,"InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+",CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C,ZEBIACKKLGVLFZ-TXEJJXNPSA-N,4,1,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
1201546,Rhodanine,133.2,C3H3NOS2,"InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)",C1C(=O)NC(=S)S1,KIWUVOGUEXMXSV-UHFFFAOYSA-N,11,0.7,5,NA,NA,1,NA,4,NA,NA,333,NA,NA,67,NA,267,NA,NA,3,10
1201549,Benztropine,307.4,C21H25NO,"InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20?",CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,GIJXKZJWITVLHI-YOFSQIOKSA-N,16,4.5,8,6,2,32,7,4,29,1,495,371,144,1979,433,247,1793,62,8,89
1201551,(+)-Epi-alpha-bisabolol,222.37,C15H26O,"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1",CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O,RGZSQWQPBWRIAQ-GJZGRUSLSA-N,11,3.8,5,1,NA,1,NA,3,NA,NA,342,68,NA,68,NA,205,NA,NA,4,10
1241457,2-Benzylidene-1-indanone,220.26,C16H12O,"InChI=1S/C16H12O/c17-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)16/h1-10H,11H2/b14-10+",C\\1C2=CC=CC=C2C(=O)/C1=C/C3=CC=CC=C3,ITHXOKQJEXLMKO-GXDHUFHOSA-N,7,3.8,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,354,NA,89,NA,NA,2,5
1244460,6-Bromo-N-[2-(morpholin-4-yl)ethyl]-2-oxo-2H-chromene-3-carboxamide,381.22,C16H17BrN2O4,"InChI=1S/C16H17BrN2O4/c17-12-1-2-14-11(9-12)10-13(16(21)23-14)15(20)18-3-4-19-5-7-22-8-6-19/h1-2,9-10H,3-8H2,(H,18,20)",C1COCCN1CCNC(=O)C2=CC3=C(C=CC(=C3)Br)OC2=O,ZTUWDDZZOUATJV-UHFFFAOYSA-N,2,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
1245595,"Methyl (Z)-2-[(3S,6'S,7'R,8'aR)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate",384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15-,19-,22+/m1/s1",CC[C@@H]1CN2CC[C@@]3([C@H]2C[C@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-UKMPBLTPSA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,997,214,NA,427,NA,569,NA,NA,4,31
1257698,"(R)-[(2R,4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20+/m0/s1",CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-AFHBHXEDSA-N,6,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
1261822,"N-[4-[(3,4-Dimethyl-5-isoxazolyl)sulfamoyl]phenyl]-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide",527.6,C28H25N5O4S,"InChI=1S/C28H25N5O4S/c1-16-13-17(2)26-22(14-16)23(15-25(31-26)24-7-5-6-12-29-24)27(34)30-20-8-10-21(11-9-20)38(35,36)33-28-18(3)19(4)32-37-28/h5-15,33H,1-4H3,(H,30,34)",CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=CC=N3)C(=O)NC4=CC=C(C=C4)S(=O)(=O)NC5=C(C(=NO5)C)C)C,HTSLEZOTMYUPLU-UHFFFAOYSA-N,7,4.5,1,NA,NA,1,NA,2,NA,NA,84,NA,NA,84,NA,167,NA,NA,3,4
1265466,3-[[4-(4-Methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid,366.4,C20H18N2O3S,"InChI=1S/C20H18N2O3S/c1-13-10-18(15-6-8-17(25-2)9-7-15)22-20(21-13)26-12-14-4-3-5-16(11-14)19(23)24/h3-11H,12H2,1-2H3,(H,23,24)",CC1=CC(=NC(=N1)SCC2=CC(=CC=C2)C(=O)O)C3=CC=C(C=C3)OC,ZRZQNERIOLEQBV-UHFFFAOYSA-N,4,4.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
1268032,CID 1268032,292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10-,13-,14-,15+/m1/s1",CC(=C)[C@@H]1[C@H]2[C@@H]3[C@@]4([C@]([C@@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-SEATVLRCSA-N,5,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
1268079,2-Hydrazino-4-(trifluoromethyl)pyrimidine,178.12,C5H5F3N4,"InChI=1S/C5H5F3N4/c6-5(7,8)3-1-2-10-4(11-3)12-9/h1-2H,9H2,(H,10,11,12)",C1=CN=C(N=C1C(F)(F)F)NN,XQCAINVUBSAUBJ-UHFFFAOYSA-N,6,0.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
1268119,"Benzeneacetonitrile, alpha-(phenylmethylene)-",205.25,C15H11N,InChI=1S/C15H11N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11H/b15-11+,C1=CC=C(C=C1)/C=C(\\C#N)/C2=CC=CC=C2,VFOKYTYWXOYPOX-RVDMUPIBSA-N,7,3.7,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
1268120,"2,3-Diphenylacrylonitrile",205.25,C15H11N,InChI=1S/C15H11N/c16-12-15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-11H/b15-11-,C1=CC=C(C=C1)/C=C(/C#N)\\C2=CC=CC=C2,VFOKYTYWXOYPOX-PTNGSMBKSA-N,8,3.7,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
1268121,Trithiocyanuric acid,177.3,C3H3N3S3,"InChI=1S/C3H3N3S3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)",C1(=S)NC(=S)NC(=S)N1,WZRRRFSJFQTGGB-UHFFFAOYSA-N,7,0.6,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
1268142,Nootkatone,218.33,C15H22O,"InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1",C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,WTOYNNBCKUYIKC-JMSVASOKSA-N,14,3.9,7,3,NA,NA,NA,4,NA,NA,518,222,NA,NA,NA,296,NA,NA,3,14
1268185,2-Thioxanthine,168.18,C5H4N4OS,"InChI=1S/C5H4N4OS/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)",C1=NC2=C(N1)C(=O)NC(=S)N2,XNHFAGRBSMMFKL-UHFFFAOYSA-N,9,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
1268256,"4-Bromo-3,5-dichlorobenzotrifluoride",293.89,C7H2BrCl2F3,"InChI=1S/C7H2BrCl2F3/c8-6-4(9)1-3(2-5(6)10)7(11,12)13/h1-2H",C1=C(C=C(C(=C1Cl)Br)Cl)C(F)(F)F,IQHSSYROJYPFDV-UHFFFAOYSA-N,5,4.8,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
1268276,7-O-Methyleriodictyol,302.28,C16H14O6,"InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1",COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=C(C=C3)O)O)O,DSAJORLEPQBKDA-AWEZNQCLSA-N,4,2.4,4,2,NA,NA,NA,2,NA,NA,347,173,NA,NA,NA,173,NA,NA,3,8
1268292,7-Methoxycoumarin-4-acetic Acid N-Succinimidyl Ester,331.28,C16H13NO7,"InChI=1S/C16H13NO7/c1-22-10-2-3-11-9(6-15(20)23-12(11)8-10)7-16(21)24-17-13(18)4-5-14(17)19/h2-3,6,8H,4-5,7H2,1H3",COC1=CC2=C(C=C1)C(=CC(=O)O2)CC(=O)ON3C(=O)CCC3=O,XYBYCKCNAJSBQE-UHFFFAOYSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
1272250,(-)-Nopol,166.26,C11H18O,"InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10-/m0/s1",CC1([C@H]2CC=C([C@@H]1C2)CCO)C,ROKSAUSPJGWCSM-UWVGGRQHSA-N,5,2.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
1274030,2-Thiohydantoin,116.14,C3H4N2OS,"InChI=1S/C3H4N2OS/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)",C1C(=O)NC(=S)N1,UGWULZWUXSCWPX-UHFFFAOYSA-N,11,-1.1,3,NA,NA,NA,NA,1,NA,NA,224,NA,NA,NA,NA,75,NA,NA,2,4
1278189,"(1S,9R)-11-Methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one",204.27,C12H16N2O,"InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m1/s1",CN1C[C@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2,CULUKMPMGVXCEI-ZJUUUORDSA-N,4,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
1316977,"6-(2-Methoxyphenyl)-1,3-dimethyl-5-phenyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione",361.4,C21H19N3O3,"InChI=1S/C21H19N3O3/c1-22-16-13-24(15-11-7-8-12-17(15)27-3)19(14-9-5-4-6-10-14)18(16)20(25)23(2)21(22)26/h4-13H,1-3H3",CN1C2=CN(C(=C2C(=O)N(C1=O)C)C3=CC=CC=C3)C4=CC=CC=C4OC,MWJBSSXENNRICD-UHFFFAOYSA-N,2,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
1323703,"4-[4-(5,5-Dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine",387.6,C19H25N5S2,"InChI=1S/C19H25N5S2/c1-19(2)11-20-18(26-19)24-9-7-23(8-10-24)16-15-13-5-3-4-6-14(13)25-17(15)22-12-21-16/h12H,3-11H2,1-2H3",CC1(CN=C(S1)N2CCN(CC2)C3=C4C5=C(CCCC5)SC4=NC=N3)C,MNSXQGKLDTVOLP-UHFFFAOYSA-N,5,3.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
1328033,3-(Azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide,437.4,C19H21BrN2O3S,"InChI=1S/C19H21BrN2O3S/c20-16-8-6-9-17(14-16)21-19(23)15-7-5-10-18(13-15)26(24,25)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12H2,(H,21,23)",C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)Br,IYAYHZZWYNXHEQ-UHFFFAOYSA-N,7,3.8,1,NA,2,5,NA,4,NA,NA,82,NA,163,408,NA,326,NA,NA,4,12
1341463,3-(Azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide,403.5,C19H21N3O5S,"InChI=1S/C19H21N3O5S/c23-19(20-16-8-6-9-17(14-16)22(24)25)15-7-5-10-18(13-15)28(26,27)21-11-3-1-2-4-12-21/h5-10,13-14H,1-4,11-12H2,(H,20,23)",C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-],HAYBKCHPEBZNGW-UHFFFAOYSA-N,6,2.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,2,2
1349907,Methimazole,114.17,C4H6N2S,"InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)",CN1C=CNC1=S,PMRYVIKBURPHAH-UHFFFAOYSA-N,16,-0.3,3,5,NA,3,NA,6,1,NA,146,243,NA,146,NA,292,49,NA,5,18
1361471,CID 1361471,363.4,C21H21N3O3,"InChI=1S/C21H21N3O3/c1-2-27-17-10-8-16(9-11-17)22-14-21(26)24-23-13-19-18-6-4-3-5-15(18)7-12-20(19)25/h3-13,22,25H,2,14H2,1H3,(H,24,26)",CCOC1=CC=C(C=C1)NCC(=O)NN=CC2=C(C=CC3=CC=CC=C32)O,JWRJGCUSLSJMMD-UHFFFAOYSA-N,4,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
1372571,"2-Cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-quinolin-8-ylprop-2-enamide",434.3,C23H13Cl2N3O2,"InChI=1S/C23H13Cl2N3O2/c24-16-6-8-19(25)18(12-16)21-9-7-17(30-21)11-15(13-26)23(29)28-20-5-1-3-14-4-2-10-27-22(14)20/h1-12H,(H,28,29)",C1=CC2=C(C(=C1)NC(=O)C(=CC3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)C#N)N=CC=C2,WRDKBSLEHFRKGG-UHFFFAOYSA-N,2,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
1372572,"SIRT2 Inhibitor, Inactive Control, AGK7",434.3,C23H13Cl2N3O2,"InChI=1S/C23H13Cl2N3O2/c24-16-6-8-19(25)18(12-16)21-9-7-17(30-21)11-15(13-26)23(29)28-20-5-1-3-14-4-2-10-27-22(14)20/h1-12H,(H,28,29)/b15-11+",C1=CC2=C(C(=C1)NC(=O)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)/C#N)N=CC=C2,WRDKBSLEHFRKGG-RVDMUPIBSA-N,4,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
1376042,"(E)-N-[2-(3,4-Dimethoxyphenyl)ethyl]-3-phenylprop-2-enamide",311.4,C19H21NO3,"InChI=1S/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)12-13-20-19(21)11-9-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9+",COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2)OC,YMZWKEYJSYDVKL-PKNBQFBNSA-N,5,2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
1383822,"2-(1,3-Benzodioxol-5-yl)-N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide",511.6,C29H25N3O4S,"InChI=1S/C29H25N3O4S/c1-17-5-3-4-6-22(17)28(34)32-12-11-20-15-21(8-9-23(20)32)27-18(2)37-29(31-27)30-26(33)14-19-7-10-24-25(13-19)36-16-35-24/h3-10,13,15H,11-12,14,16H2,1-2H3,(H,30,31,33)",CC1=CC=CC=C1C(=O)N2CCC3=C2C=CC(=C3)C4=C(SC(=N4)NC(=O)CC5=CC6=C(C=C5)OCO6)C,LINHYWKZVCNAMQ-UHFFFAOYSA-N,6,5.3,1,NA,NA,2,NA,5,NA,NA,70,NA,NA,139,NA,348,NA,NA,3,8
1383884,"3'-Carbamoyl-[1,1'-biphenyl]-3-yl cyclohexylcarbamate",338.4,C20H22N2O3,"InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)",C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N,ROFVXGGUISEHAM-UHFFFAOYSA-N,12,3.8,3,NA,1,5,NA,14,2,NA,187,NA,62,311,NA,871,124,NA,5,25
1427628,trans-Ned 19,514.6,C30H31FN4O3,"InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28+/m0/s1",COC1=C(C=C(C=C1)[C@@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F,FUHCEERDBRGPQZ-LBNVMWSVSA-N,9,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
1474853,Src Kinase Inhibitor I,373.4,C22H19N3O3,"InChI=1S/C22H19N3O3/c1-26-20-12-18-19(13-21(20)27-2)23-14-24-22(18)25-15-8-10-17(11-9-15)28-16-6-4-3-5-7-16/h3-14H,1-2H3,(H,23,24,25)",COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=CC=C4)OC,DMWVGXGXHPOEPT-UHFFFAOYSA-N,8,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
1476756,"1-(4-Methoxybenzyl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid",309.3,C18H15NO4,"InChI=1S/C18H15NO4/c1-23-13-8-6-12(7-9-13)10-19-11-15(18(21)22)17(20)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3,(H,21,22)",COC1=CC=C(C=C1)CN2C=C(C(=O)C3=CC=CC=C32)C(=O)O,BZBBTGCKPRSPGF-UHFFFAOYSA-N,8,3.4,6,1,NA,NA,NA,1,NA,NA,499,83,NA,NA,NA,83,NA,NA,3,8
1489566,(3-Furan-2-yl-N-p-tolyl-acrylamide),227.26,C14H13NO2,"InChI=1S/C14H13NO2/c1-11-4-6-12(7-5-11)15-14(16)9-8-13-3-2-10-17-13/h2-10H,1H3,(H,15,16)",CC1=CC=C(C=C1)NC(=O)C=CC2=CC=CO2,DJMZLFDVBHWQTH-UHFFFAOYSA-N,2,2.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
1515192,trans-4-Carboxy-L-proline,159.14,C6H9NO4,"InChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m1/s1",C1[C@H](CN[C@@H]1C(=O)O)C(=O)O,NRSBQSJHFYZIPH-DMTCNVIQSA-N,9,-3.2,3,NA,NA,2,NA,5,NA,NA,225,NA,NA,150,NA,375,NA,NA,3,10
1515193,"(2R,4S)-Pyrrolidine-2,4-dicarboxylic acid",159.14,C6H9NO4,"InChI=1S/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m0/s1",C1[C@@H](CN[C@H]1C(=O)O)C(=O)O,NRSBQSJHFYZIPH-IUYQGCFVSA-N,5,-3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
1515259,Methyl 4-piperidineacetate,157.21,C8H15NO2,"InChI=1S/C8H15NO2/c1-11-8(10)6-7-2-4-9-5-3-7/h7,9H,2-6H2,1H3",COC(=O)CC1CCNCC1,VOUIHMBRJVKANW-UHFFFAOYSA-N,6,0.4,4,2,NA,NA,NA,NA,NA,1,359,179,NA,NA,NA,NA,NA,90,3,7
1519353,(S)-(+)-1-Benzyl-3-aminopyrrolidine,176.26,C11H16N2,"InChI=1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2/t11-/m0/s1",C1CN(C[C@H]1N)CC2=CC=CC=C2,HBVNLKQGRZPGRP-NSHDSACASA-N,5,1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
1519487,Hexahydropyrimidine,86.14,C4H10N2,"InChI=1S/C4H10N2/c1-2-5-4-6-3-1/h5-6H,1-4H2",C1CNCNC1,DKYBVKMIZODYKL-UHFFFAOYSA-N,4,-0.4,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
1541501,"3-Amino-N-(1,3-benzodioxol-5-ylmethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide",355.4,C18H17N3O3S,"InChI=1S/C18H17N3O3S/c1-9-5-10(2)21-18-14(9)15(19)16(25-18)17(22)20-7-11-3-4-12-13(6-11)24-8-23-12/h3-6H,7-8,19H2,1-2H3,(H,20,22)",CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC4=C(C=C3)OCO4)N)C,AZOGCTMOKNTHIU-UHFFFAOYSA-N,8,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
1547484,Cinnarizine,368.5,C26H28N2,"InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+",C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,DERZBLKQOCDDDZ-JLHYYAGUSA-N,15,5.8,3,2,NA,20,15,6,34,1,183,122,NA,1217,913,365,2070,61,7,81
1548887,Sulindac,356.4,C20H17FO3S,"InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-",CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O,MLKXDPUZXIRXEP-MFOYZWKCSA-N,15,3.4,16,1,NA,2,NA,10,NA,NA,857,54,NA,107,NA,536,NA,NA,4,29
1548900,"(S,R,R)-alpha-Tocopherol",430.7,C29H50O2,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m1/s1",CC1=C(C2=C(CC[C@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)C)C,GVJHHUAWPYXKBD-QLVXXPONSA-N,12,10.7,571,199,21,173,3,504,36,9,21122,7361,777,6400,111,18644,1332,333,8,1516
1548910,(Z)-Resveratrol,228.24,C14H12O3,"InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1-",C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O)O)O,LUKBXSAWLPMMSZ-UPHRSURJSA-N,11,3.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
1548943,Capsaicin,305.4,C18H27NO3,"InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+",CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC,YKPUWZUDDOIDPM-SOFGYWHQSA-N,16,3.6,27,10,2,24,NA,45,NA,NA,1116,413,83,992,NA,1860,NA,NA,5,108
1548953,Clomiphene,406,C26H28ClNO,"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+",CCN(CC)CCOC1=CC=C(C=C1)/C(=C(\\C2=CC=CC=C2)/Cl)/C3=CC=CC=C3,GKIRPKYJQBWNGO-OCEACIFDSA-N,15,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,52,NA,NA,1,1
1548955,Zuclomiphene,406,C26H28ClNO,"InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-",CCN(CC)CCOC1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\\Cl)/C3=CC=CC=C3,GKIRPKYJQBWNGO-QPLCGJKRSA-N,14,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,52,NA,NA,1,1
1548994,Milk thistle,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1",COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-WAABAYLZSA-N,12,2.4,30,5,NA,22,NA,34,7,NA,1515,252,NA,1111,NA,1717,353,NA,5,98
1549008,Terbinafine,291.4,C21H25N,"InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+",CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21,DOMXUEMWDBAQBQ-WEVVVXLNSA-N,13,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,51,NA,NA,1,1
1549045,Isoeugenyl methyl ether,178.23,C11H14O2,"InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-",C/C=C\\C1=CC(=C(C=C1)OC)OC,NNWHUJCUHAELCL-PLNGDYQASA-N,11,2.5,2,NA,NA,1,NA,NA,NA,NA,165,NA,NA,83,NA,NA,NA,NA,2,3
1549095,Coniferyl alcohol,180.2,C10H12O3,"InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+",COC1=C(C=CC(=C1)/C=C/CO)O,JMFRWRFFLBVWSI-NSCUHMNNSA-N,11,1.4,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
1549098,L-Cysteinesulfinic acid,153.16,C3H7NO4S,"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1",C([C@@H](C(=O)O)N)S(=O)O,ADVPTQAUNPRNPO-REOHCLBHSA-N,13,-4.2,2,NA,NA,3,NA,5,1,NA,141,NA,NA,211,NA,352,77,NA,4,11
1549107,"cis,cis-Farnesol",222.37,C15H26O,"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-",CC(=CCC/C(=C\\CC/C(=C\\CO)/C)/C)C,CRDAMVZIKSXKFV-FBXUGWQNSA-N,14,4.8,9,2,NA,2,NA,7,NA,NA,544,121,NA,121,NA,423,NA,NA,4,20
1549109,"(E,Z)-Farnesol",222.37,C15H26O,"InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11+",CC(=CCC/C(=C\\CC/C(=C/CO)/C)/C)C,CRDAMVZIKSXKFV-GNESMGCMSA-N,14,4.8,9,2,NA,2,NA,7,NA,NA,544,121,NA,121,NA,423,NA,NA,4,20
1549111,cis-Caffeic acid,180.16,C9H8O4,"InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2-",C1=CC(=C(C=C1/C=C\\C(=O)O)O)O,QAIPRVGONGVQAS-RQOWECAXSA-N,10,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
1549120,Epalrestat,319.4,C15H13NO3S2,"InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-",C/C(=C\\C1=CC=CC=C1)/C=C\\2/C(=O)N(C(=S)S2)CC(=O)O,CHNUOJQWGUIOLD-NFZZJPOKSA-N,13,3.8,3,NA,NA,3,NA,8,NA,NA,197,NA,NA,197,NA,526,NA,NA,3,14
1549158,Ambazone,237.29,C8H11N7S,"InChI=1S/C8H11N7S/c9-7(10)14-12-5-1-3-6(4-2-5)13-15-8(11)16/h1-4,12H,(H2,11,16)(H4,9,10,14)",C1=CC(=CC=C1NN=C(N)N)N=NC(=S)N,ANZIOUQAFBXNHU-UHFFFAOYSA-N,13,0.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
1549163,"(2S,3S)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m0/s1",COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@H]4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-PQVVKJAFSA-N,7,2.4,8,NA,NA,3,NA,4,NA,NA,496,NA,NA,186,NA,248,NA,NA,3,15
1549778,Geranylacetone,194.31,C13H22O,"InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+",CC(=CCC/C(=C/CCC(=O)C)/C)C,HNZUNIKWNYHEJJ-FMIVXFBMSA-N,10,3.7,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
1549781,Cytisinicline,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m1/s1",C1[C@@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2,ANJTVLIZGCUXLD-RKDXNWHRSA-N,12,0.2,18,1,NA,13,NA,14,3,2,1154,64,NA,834,NA,898,192,128,6,51
1549992,Bisabolol,222.37,C15H26O,"InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1",CC1=CC[C@@H](CC1)[C@@](C)(CCC=C(C)C)O,RGZSQWQPBWRIAQ-LSDHHAIUSA-N,13,3.8,5,1,NA,1,NA,3,NA,NA,341,68,NA,68,NA,205,NA,NA,4,10
1550000,"[(3S,3Ar,4R,8aS)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate",358.5,C22H30O4,"InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m1/s1",CC1=CC[C@@]2(CC[C@@]([C@H]2[C@@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C,CYSHNJQMYORNJI-KIZRIRGWSA-N,3,4.5,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
1550101,Methylatropine,304.4,C18H26NO3,"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16?,17-/m0/s1",C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3)C,PIPAJLPNWZMYQA-WFVVYAPDSA-N,8,1.8,2,NA,NA,1,1,1,1,NA,126,NA,NA,63,63,63,63,NA,5,6
1550330,"2,6-Dibenzylidenecyclohexanone",274.4,C20H18O,"InChI=1S/C20H18O/c21-20-18(14-16-8-3-1-4-9-16)12-7-13-19(20)15-17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2/b18-14+,19-15+",C1C/C(=C\\C2=CC=CC=C2)/C(=O)/C(=C/C3=CC=CC=C3)/C1,CTKKGXDAWIAYSA-JSAVKQRWSA-N,10,5.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
1550472,(+)cis-Chlordane,409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9+/m0/s1",C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-KMMBHOGFSA-N,9,4.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
1550489,2-Mercaptopyrimidine,112.16,C4H4N2S,"InChI=1S/C4H4N2S/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)",C1=CNC(=S)N=C1,HBCQSNAFLVXVAY-UHFFFAOYSA-N,11,-1.1,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
1550607,Auraptene,298.4,C19H22O3,"InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+",CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C,RSDDHGSKLOSQFK-RVDMUPIBSA-N,11,5.3,6,2,NA,5,NA,6,NA,NA,412,137,NA,343,NA,412,NA,NA,4,19
1550938,N-Phenylmaleamic acid,191.18,C10H9NO3,"InChI=1S/C10H9NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-7H,(H,11,12)(H,13,14)/b7-6-",C1=CC=C(C=C1)NC(=O)/C=C\\C(=O)O,WHZLCOICKHIPRL-SREVYHEPSA-N,6,0.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
1550940,"(5Z)-5-(4-Hydroxybenzylidene)-2,4-imidazolidinedione",204.18,C10H8N2O3,"InChI=1S/C10H8N2O3/c13-7-3-1-6(2-4-7)5-8-9(14)12-10(15)11-8/h1-5,13H,(H2,11,12,14,15)/b8-5-",C1=CC(=CC=C1/C=C\\2/C(=O)NC(=O)N2)O,UPDDIBZITPTASO-YVMONPNESA-N,6,0.7,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
1550957,"(5S)-5-(1H-Indol-3-ylmethyl)imidazolidine-2,4-dione",229.23,C12H11N3O2,"InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@H]3C(=O)NC(=O)N3,RUUREKIGAKIKIL-JTQLQIEISA-N,6,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
1551553,3-Methylglutaconic acid,144.12,C6H8O4,"InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+",C/C(=C\\C(=O)O)/CC(=O)O,WKRBKYFIJPGYQC-DUXPYHPUSA-N,9,0.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
1551643,Glycyl-L-alanine,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c1-3(5(9)10)7-4(8)2-6/h3H,2,6H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",C[C@@H](C(=O)O)NC(=O)CN,VPZXBVLAVMBEQI-VKHMYHEASA-N,6,-3.7,2,1,NA,NA,NA,7,NA,NA,151,75,NA,NA,NA,528,NA,NA,3,10
1560402,6-Bromo-N-(prop-2-en-1-yl)quinazolin-4-amine,264.12,C11H10BrN3,"InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)",C=CCNC1=NC=NC2=C1C=C(C=C2)Br,BCPOLXUSCUFDGE-UHFFFAOYSA-N,9,3.2,2,NA,NA,1,NA,1,NA,NA,168,NA,NA,84,NA,84,NA,NA,3,4
1566236,Necrosulfonamide,461.5,C18H15N5O6S2,"InChI=1S/C18H15N5O6S2/c1-29-18-17(19-10-11-20-18)22-31(27,28)14-6-2-12(3-7-14)21-15(24)8-4-13-5-9-16(30-13)23(25)26/h2-11H,1H3,(H,19,22)(H,21,24)/b8-4+",COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-],FNPPHVLYVGMZMZ-XBXARRHUSA-N,6,2.5,2,NA,NA,NA,NA,2,NA,NA,148,NA,NA,NA,NA,148,NA,NA,2,4
1581008,(E)-3-(4-Oxo-5-((5-(4-sulfamoylphenyl)furan-2-yl)methylene)-2-thioxothiazolidin-3-yl)propanoic acid,438.5,C17H14N2O6S3,"InChI=1S/C17H14N2O6S3/c18-28(23,24)12-4-1-10(2-5-12)13-6-3-11(25-13)9-14-16(22)19(17(26)27-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)(H2,18,23,24)/b14-9+",C1=CC(=CC=C1C2=CC=C(O2)/C=C/3\\C(=O)N(C(=S)S3)CCC(=O)O)S(=O)(=O)N,GTVFZNHKGILTIR-NTEUORMPSA-N,5,1.8,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
1602099,"D-Alanine, 3-sulfino-",153.16,C3H7NO4S,"InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m1/s1",C([C@H](C(=O)O)N)S(=O)O,ADVPTQAUNPRNPO-UWTATZPHSA-N,6,-4.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
1617110,(S)-2-Amino-5-phosphonopentanoic acid,197.13,C5H12NO5P,"InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CP(=O)(O)O,VOROEQBFPPIACJ-BYPYZUCNSA-N,9,-5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
1630820,3-Phenacylthiazolium,204.27,C11H10NOS,"InChI=1S/C11H10NOS/c13-11(8-12-6-7-14-9-12)10-4-2-1-3-5-10/h1-7,9H,8H2/q+1",C1=CC=C(C=C1)C(=O)C[N+]2=CSC=C2,IBDBVEYUXOTRAO-UHFFFAOYSA-N,3,2.6,3,NA,NA,NA,NA,1,NA,NA,247,NA,NA,NA,NA,82,NA,NA,2,4
1633595,(+/-)-Huperzine A,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15+/m1/s1",CC=C1[C@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-BMIGLBTASA-N,6,0,245,45,NA,2,NA,40,NA,1,15194,2791,NA,124,NA,2481,NA,62,5,333
1711945,Farnesylacetone,262.4,C18H30O,"InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+",CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C,LTUMRKDLVGQMJU-IUBLYSDUSA-N,9,5.6,1,1,NA,3,NA,1,2,NA,86,86,NA,258,NA,86,172,NA,5,8
1712029,2-[(E)-2-[4-[4-[(E)-2-(2-Sulfophenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfonic acid,518.6,C28H22O6S2,"InChI=1S/C28H22O6S2/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34/h1-20H,(H,29,30,31)(H,32,33,34)/b19-13+,20-14+",C1=CC=C(C(=C1)/C=C/C2=CC=C(C=C2)C3=CC=C(C=C3)/C=C/C4=CC=CC=C4S(=O)(=O)O)S(=O)(=O)O,SQAKQVFOMMLRPR-IWGRKNQJSA-N,4,5.6,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
1712093,4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one,217.22,C12H11NO3,"InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+",CCO/C=C/1\\C(=O)OC(=N1)C2=CC=CC=C2,SJHPCNCNNSSLPL-CSKARUKUSA-N,8,2.1,1,NA,NA,NA,NA,2,NA,NA,56,NA,NA,NA,NA,112,NA,NA,2,3
1712094,Oxazolone,217.22,C12H11NO3,"InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-",CCO/C=C\\1/C(=O)OC(=N1)C2=CC=CC=C2,SJHPCNCNNSSLPL-NTMALXAHSA-N,11,2.1,1,NA,NA,NA,NA,2,NA,NA,56,NA,NA,NA,NA,112,NA,NA,2,3
1712095,Drotaverine,397.5,C24H31NO4,"InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-",CCOC1=C(C=C(C=C1)/C=C\\2/C3=CC(=C(C=C3CCN2)OCC)OCC)OCC,OMFNSKIUKYOYRG-MOSHPQCFSA-N,12,5.4,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
1713001,Nerylacetone,194.31,C13H22O,"InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-",CC(=CCC/C(=C\\CCC(=O)C)/C)C,HNZUNIKWNYHEJJ-XFXZXTDPSA-N,7,3.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
1730746,"3-[[(2,4-Dinitrophenyl)-oxomethyl]amino]benzoic acid [2-(4-methylphenyl)-2-oxoethyl] ester",463.4,C23H17N3O8,"InChI=1S/C23H17N3O8/c1-14-5-7-15(8-6-14)21(27)13-34-23(29)16-3-2-4-17(11-16)24-22(28)19-10-9-18(25(30)31)12-20(19)26(32)33/h2-12H,13H2,1H3,(H,24,28)",CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC(=CC=C2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-],XVUOIWIIQVGWAJ-UHFFFAOYSA-N,7,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
1742129,(-)-alpha-Tocopherol,430.7,C29H50O2,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m0/s1",CC1=C(C2=C(CC[C@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C,GVJHHUAWPYXKBD-SYZUXVNWSA-N,13,10.7,571,199,21,173,3,504,36,9,21122,7361,777,6400,111,18644,1332,333,8,1516
1742210,Caryophyllene oxide,220.35,C15H24O,"InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1",C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2,NVEQFIOZRFFVFW-RGCMKSIDSA-N,15,3.6,2,1,NA,1,NA,4,NA,NA,131,66,NA,66,NA,263,NA,NA,4,8
1747617,CID 1747617,204.27,C12H16N2O,"InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10-/m1/s1",CN1C[C@H]2C[C@H](C1)C3=CC=CC(=O)N3C2,CULUKMPMGVXCEI-NXEZZACHSA-N,5,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
1750826,"Rsl3 1S,3R-",440.9,C23H21ClN2O5,"InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1",COC(=O)[C@H]1CC2=C([C@@H](N1C(=O)CCl)C3=CC=C(C=C3)C(=O)OC)NC4=CC=CC=C24,TXJZRSRTYPUYRW-NQIIRXRSSA-N,7,3.5,1,NA,NA,3,NA,6,NA,NA,70,NA,NA,210,NA,421,NA,NA,3,10
1760913,"Carnosine, D-",226.23,C9H14N4O3,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m1/s1",C1=C(NC=N1)C[C@H](C(=O)O)NC(=O)CCN,CQOVPNPJLQNMDC-SSDOTTSWSA-N,5,-4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
1781413,Umbelliprenin,366.5,C24H30O3,"InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+",CC(=CCC/C(=C/CC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)/C)C,GNMUGVNEWCZUAA-WOWYBKFKSA-N,8,7.1,2,NA,NA,1,NA,1,NA,NA,154,NA,NA,77,NA,77,NA,NA,3,4
1792197,4-[({[3-(2-Methoxyphenyl)acryloyl]amino}carbothioyl)amino]-N-methyl-N-phenylbenzenesulfonamide,481.6,C24H23N3O4S2,"InChI=1S/C24H23N3O4S2/c1-27(20-9-4-3-5-10-20)33(29,30)21-15-13-19(14-16-21)25-24(32)26-23(28)17-12-18-8-6-7-11-22(18)31-2/h3-17H,1-2H3,(H2,25,26,28,32)/b17-12+",CN(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)/C=C/C3=CC=CC=C3OC,XOMQERYBMDFBAG-SFQUDFHCSA-N,6,4.6,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,191,NA,96,96,NA,3,4
1794427,Chlorogenic acid,354.31,C16H18O9,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1",C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,CWVRJTMFETXNAD-JUHZACGLSA-N,13,-0.4,65,5,NA,24,NA,80,4,NA,3298,254,NA,1218,NA,4059,203,NA,5,178
1796220,(+)-Longifolene,204.35,C15H24,"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1",C[C@]12CCCC([C@@H]3[C@H]1CC[C@@H]3C2=C)(C)C,PDSNLYSELAIEBU-GUIRCDHDSA-N,9,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
1811074,"1,2-Bis(o-aminophenoxy)ethane",244.29,C14H16N2O2,"InChI=1S/C14H16N2O2/c15-11-5-1-3-7-13(11)17-9-10-18-14-8-4-2-6-12(14)16/h1-8H,9-10,15-16H2",C1=CC=C(C(=C1)N)OCCOC2=CC=CC=C2N,PSDFQEVOCCOOET-UHFFFAOYSA-N,8,2.2,1,1,NA,1,NA,3,NA,NA,68,68,NA,68,NA,204,NA,NA,4,6
1820764,3-(4-Methoxyphenyl)-5-[(5-nitro-2-thienyl)methylene]-2-thioxo-4-thiazolidinone,378.5,C15H10N2O4S3,"InChI=1S/C15H10N2O4S3/c1-21-10-4-2-9(3-5-10)16-14(18)12(24-15(16)22)8-11-6-7-13(23-11)17(19)20/h2-8H,1H3/b12-8+",COC1=CC=C(C=C1)N2C(=O)/C(=C\\C3=CC=C(S3)[N+](=O)[O-])/SC2=S,SPYIETQLOVDJCF-XYOKQWHBSA-N,5,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
1893668,"(Z)-1-(3-Ethyl-5-methoxy-2,3-dihydrobenzothiazol-2-ylidene)propan-2-one",249.33,C13H15NO2S,"InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-",CCN\\1C2=C(C=CC(=C2)OC)S/C1=C\\C(=O)C,BGVLELSCIHASRV-QPEQYQDCSA-N,9,2.6,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
1894361,"N,N'-Dibenzhydrylethane-1,2-diamine",392.5,C28H28N2,"InChI=1S/C28H28N2/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)29-21-22-30-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-30H,21-22H2",C1=CC=C(C=C1)C(C2=CC=CC=C2)NCCNC(C3=CC=CC=C3)C4=CC=CC=C4,DTZDSNQYNPNCPK-UHFFFAOYSA-N,8,5.7,NA,NA,NA,4,NA,4,NA,NA,NA,NA,NA,292,NA,292,NA,NA,2,8
1987175,"(E)-N-[[4-[(5-Ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide",491.6,C20H18FN5O3S3,"InChI=1S/C20H18FN5O3S3/c1-2-18-24-25-20(31-18)26-32(28,29)16-10-8-15(9-11-16)22-19(30)23-17(27)12-5-13-3-6-14(21)7-4-13/h3-12H,2H2,1H3,(H,25,26)(H2,22,23,27,30)/b12-5+",CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)/C=C/C3=CC=C(C=C3)F,SYSMVOANBVDZNG-LFYBBSHMSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
1987739,2-Methylfuran-3-carbohydrazide,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c1-4-5(2-3-10-4)6(9)8-7/h2-3H,7H2,1H3,(H,8,9)",CC1=C(C=CO1)C(=O)NN,ZFQJEDANHVDMLS-UHFFFAOYSA-N,6,-0.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
1988981,6-Chloroacetyl-2-benzoxazolinone,211.6,C9H6ClNO3,"InChI=1S/C9H6ClNO3/c10-4-7(12)5-1-2-6-8(3-5)14-9(13)11-6/h1-3H,4H2,(H,11,13)",C1=CC2=C(C=C1C(=O)CCl)OC(=O)N2,KOOWFDRPKXUCRF-UHFFFAOYSA-N,10,1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2054170,"1-N,3-N,5-N-Tris(2-hydroxyethyl)benzene-1,3,5-tricarboxamide",339.34,C15H21N3O6,"InChI=1S/C15H21N3O6/c19-4-1-16-13(22)10-7-11(14(23)17-2-5-20)9-12(8-10)15(24)18-3-6-21/h7-9,19-21H,1-6H2,(H,16,22)(H,17,23)(H,18,24)",C1=C(C=C(C=C1C(=O)NCCO)C(=O)NCCO)C(=O)NCCO,RGWJKANXFYJKHN-UHFFFAOYSA-N,5,-2.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,2,2
2055944,3-Bromo-5-(4-methylbenzoyl)pyridine,276.13,C13H10BrNO,"InChI=1S/C13H10BrNO/c1-9-2-4-10(5-3-9)13(16)11-6-12(14)8-15-7-11/h2-8H,1H3",CC1=CC=C(C=C1)C(=O)C2=CC(=CN=C2)Br,AJZRSLVRFSCCIL-UHFFFAOYSA-N,6,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
2130404,"2-Cyano-3-[5-(2,5-dichlorophenyl)-2-furanyl]-N-5-quinolinyl-2-propenamide",434.3,C23H13Cl2N3O2,"InChI=1S/C23H13Cl2N3O2/c24-15-6-8-19(25)18(12-15)22-9-7-16(30-22)11-14(13-26)23(29)28-21-5-1-4-20-17(21)3-2-10-27-20/h1-12H,(H,28,29)/b14-11+",C1=CC2=C(C=CC=N2)C(=C1)NC(=O)/C(=C/C3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)/C#N,SVENPFFEMUOOGK-SDNWHVSQSA-N,8,5.9,3,1,5,8,NA,13,NA,NA,224,75,373,597,NA,970,NA,NA,5,30
2155128,"N-(6-Methyl-1,3-benzothiazol-2-yl)-2-[(4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)thio]acetamide",466.6,C22H18N4O2S3,"InChI=1S/C22H18N4O2S3/c1-13-7-8-15-17(11-13)31-21(23-15)25-18(27)12-30-22-24-16-9-10-29-19(16)20(28)26(22)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,25,27)",CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5)SCC4,WRKPZSMRWPJJDH-UHFFFAOYSA-N,8,4.8,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,NA,NA,2,2
2155264,"2-((3-(2-Methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide",496.6,C23H20N4O3S3,"InChI=1S/C23H20N4O3S3/c1-13-7-8-14-18(11-13)33-22(24-14)26-19(28)12-32-23-25-15-9-10-31-20(15)21(29)27(23)16-5-3-4-6-17(16)30-2/h3-8,11H,9-10,12H2,1-2H3,(H,24,26,28)",CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=CC=C5OC)SCC4,RHUJMHOIQBDFQR-UHFFFAOYSA-N,7,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
2185493,(4-Benzylpiperazin-1-yl)-(4-bromophenyl)methanethione,375.3,C18H19BrN2S,"InChI=1S/C18H19BrN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2",C1CN(CCN1CC2=CC=CC=C2)C(=S)C3=CC=C(C=C3)Br,JLPIWKNGEVSKFT-UHFFFAOYSA-N,4,4,NA,NA,NA,4,NA,2,NA,NA,NA,NA,NA,359,NA,179,NA,NA,2,6
2187415,"1,3-Bis(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione",336.4,C20H20N2O3,"InChI=1S/C20H20N2O3/c23-18-15-19(24)22(14-12-17-9-5-2-6-10-17)20(25)21(18)13-11-16-7-3-1-4-8-16/h1-10H,11-15H2",C1C(=O)N(C(=O)N(C1=O)CCC2=CC=CC=C2)CCC3=CC=CC=C3,HSNSQMGDNFKEES-UHFFFAOYSA-N,6,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
2229896,"2-(5-Methyl-1-benzofuran-3-yl)-N-[5-(propylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide",347.5,C16H17N3O2S2,"InChI=1S/C16H17N3O2S2/c1-3-6-22-16-19-18-15(23-16)17-14(20)8-11-9-21-13-5-4-10(2)7-12(11)13/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18,20)",CCCSC1=NN=C(S1)NC(=O)CC2=COC3=C2C=C(C=C3)C,RBSIVDBIACDDIK-UHFFFAOYSA-N,2,4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
2254901,"N-(2,4-Dichlorophenyl)pyridine-2-carboxamide",267.11,C12H8Cl2N2O,"InChI=1S/C12H8Cl2N2O/c13-8-4-5-10(9(14)7-8)16-12(17)11-3-1-2-6-15-11/h1-7H,(H,16,17)",C1=CC=NC(=C1)C(=O)NC2=C(C=C(C=C2)Cl)Cl,ZNMWFDKCPWCBBU-UHFFFAOYSA-N,1,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
2274391,"3-(3,4-Dimethoxy-phenyl)-N-[2-(1H-indol-3-yl)-ethyl]-acrylamide",350.4,C21H22N2O3,"InChI=1S/C21H22N2O3/c1-25-19-9-7-15(13-20(19)26-2)8-10-21(24)22-12-11-16-14-23-18-6-4-3-5-17(16)18/h3-10,13-14,23H,11-12H2,1-2H3,(H,22,24)/b10-8+",COC1=C(C=C(C=C1)/C=C/C(=O)NCCC2=CNC3=CC=CC=C32)OC,LUUDTQOEAYLJDX-CSKARUKUSA-N,4,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2317223,4-Methylchromene-2-thione,176.24,C10H8OS,"InChI=1S/C10H8OS/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3",CC1=CC(=S)OC2=CC=CC=C12,XOUSCMHNRGQPDS-UHFFFAOYSA-N,4,2.4,2,NA,NA,1,NA,NA,NA,NA,191,NA,NA,96,NA,NA,NA,NA,2,3
2320735,10-Tosyl-10H-phenoxazine,337.4,C19H15NO3S,"InChI=1S/C19H15NO3S/c1-14-10-12-15(13-11-14)24(21,22)20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2-13H,1H3",CC1=CC=C(C=C1)S(=O)(=O)N2C3=CC=CC=C3OC4=CC=CC=C42,DHZNMEIBMACSFH-UHFFFAOYSA-N,8,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
2360837,"N-[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-thiophenesulfonamide",405.3,C13H9F6NO3S2,"InChI=1S/C13H9F6NO3S2/c14-12(15,16)11(21,13(17,18)19)8-3-5-9(6-4-8)20-25(22,23)10-2-1-7-24-10/h1-7,20-21H",C1=CSC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O,LZWUNZRMANFRAO-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
2378095,1-(3-Fluorophenyl)-N-[(3-fluorophenyl)methylideneamino]methanimine,244.24,C14H10F2N2,InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H,C1=CC(=CC(=C1)F)C=NN=CC2=CC(=CC=C2)F,YYMCVDNIIFNDJK-UHFFFAOYSA-N,6,3.5,NA,NA,1,NA,NA,3,NA,NA,NA,NA,88,NA,NA,263,NA,NA,2,4
2440433,"3-[4-(2,3-Dimethylphenyl)piperazine-1-carbonyl]-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide",470.6,C25H34N4O3S,"InChI=1S/C25H34N4O3S/c1-19-8-7-9-23(20(19)2)28-14-16-29(17-15-28)25(30)22-18-21(33(31,32)26(3)4)10-11-24(22)27-12-5-6-13-27/h7-11,18H,5-6,12-17H2,1-4H3",CC1=C(C(=CC=C1)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)S(=O)(=O)N(C)C)N4CCCC4)C,VRSJAHQGJHDACS-UHFFFAOYSA-N,7,3.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
2509308,2-(4-Acetylanilino)-2-oxoethyl cinnamate,323.3,C19H17NO4,"InChI=1S/C19H17NO4/c1-14(21)16-8-10-17(11-9-16)20-18(22)13-24-19(23)12-7-15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,20,22)/b12-7+",CC(=O)C1=CC=C(C=C1)NC(=O)COC(=O)/C=C/C2=CC=CC=C2,UYBXVKIMFHROPM-KPKJPENVSA-N,3,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
2697686,"Ethyl 2-(2-(4-(furan-2-carbonyl)piperazin-1-yl)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate",431.5,C21H25N3O5S,"InChI=1S/C21H25N3O5S/c1-2-28-21(27)18-14-5-3-7-16(14)30-19(18)22-17(25)13-23-8-10-24(11-9-23)20(26)15-6-4-12-29-15/h4,6,12H,2-3,5,7-11,13H2,1H3,(H,22,25)",CCOC(=O)C1=C(SC2=C1CCC2)NC(=O)CN3CCN(CC3)C(=O)C4=CC=CO4,KEVHLTCEMHIJTQ-UHFFFAOYSA-N,2,3,1,1,NA,NA,NA,1,NA,NA,90,90,NA,NA,NA,90,NA,NA,3,3
2723601,Thioguanine,167.19,C5H5N5S,"InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",C1=NC2=C(N1)C(=S)N=C(N2)N,WYWHKKSPHMUBEB-UHFFFAOYSA-N,15,-0.1,3,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,50,NA,NA,2,4
2723628,2-Thiobarbituric acid,144.15,C4H4N2O2S,"InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)",C1C(=O)NC(=S)NC1=O,RVBUGGBMJDPOST-UHFFFAOYSA-N,9,-0.9,166,72,7,81,NA,248,16,1,6806,2952,287,3321,NA,10168,656,41,7,591
2723631,"N,N'-Dimethylthiourea",104.18,C3H8N2S,"InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)",CNC(=S)NC,VLCDUOXHFNUCKK-UHFFFAOYSA-N,13,-0.2,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,237,NA,NA,2,5
2723650,Ethylene thiourea,102.16,C3H6N2S,"InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)",C1CNC(=S)N1,PDQAZBWRQCGBEV-UHFFFAOYSA-N,16,-0.7,NA,1,NA,1,NA,NA,1,NA,NA,66,NA,66,NA,NA,66,NA,3,3
2723704,N-Methylthiourea,90.15,C2H6N2S,"InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)",CNC(=S)N,KQJQICVXLJTWQD-UHFFFAOYSA-N,8,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
2723733,"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] N-sulfooxybut-3-enimidothioate",359.4,C10H17NO9S2,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1",C=CCC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,PHZOWSSBXJXFOR-HOQQJHGQSA-N,4,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
2723789,Thiosemicarbazide,91.14,CH5N3S,"InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)",C(=S)(N)NN,BRWIZMBXBAOCCF-UHFFFAOYSA-N,14,-1.2,3,NA,NA,NA,NA,1,NA,NA,188,NA,NA,NA,NA,63,NA,NA,2,4
2723790,Thiourea,76.12,CH4N2S,"InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)",C(=S)(N)N,UMGDCJDMYOKAJW-UHFFFAOYSA-N,17,-0.8,15,1,NA,2,NA,13,1,NA,818,55,NA,109,NA,709,55,NA,5,32
2723801,"3,7-Dimethyl-10-phenylphenazin-10-ium-2,8-diamine",315.4,C20H19N4,"InChI=1S/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1",CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4,WULISCVZERSMML-UHFFFAOYSA-O,6,3.8,2,NA,NA,1,NA,20,NA,NA,107,NA,NA,53,NA,1070,NA,NA,3,23
2723802,"1H-1,2,4-Triazole-3-thiol",101.13,C2H3N3S,"InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)",C1=NC(=S)NN1,AFBBKYQYNPNMAT-UHFFFAOYSA-N,8,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
2723872,D-Fructose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1",C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O,LKDRXBCSQODPBY-VRPWFDPXSA-N,14,-2.8,77,19,2,16,NA,76,2,NA,3102,765,81,645,NA,3061,81,NA,6,192
2723877,Sdccgsbi-0051046.P002,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15?,16?/m1/s1",CN1C2CC(CC1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-PMFPHFEJSA-N,15,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
2723897,Cholesteryl acetate,428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-VEVYEIKRSA-N,9,9.1,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
2723947,3-Hydroxypyridine-2-thiol,127.17,C5H5NOS,"InChI=1S/C5H5NOS/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8)",C1=CNC(=S)C(=C1)O,MARYDOMJDFATPK-UHFFFAOYSA-N,8,0.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
2723949,Thioacetamide,75.14,C2H5NS,"InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)",CC(=S)N,YUKQRDCYNOVPGJ-UHFFFAOYSA-N,14,-0.3,2,NA,NA,NA,NA,3,1,NA,104,NA,NA,NA,NA,155,52,NA,3,6
2724054,Oil red O,408.5,C26H24N4O,"InChI=1S/C26H24N4O/c1-16-9-10-17(2)22(13-16)27-28-23-14-19(4)24(15-18(23)3)29-30-26-21-8-6-5-7-20(21)11-12-25(26)31/h5-15,31H,1-4H3",CC1=CC(=C(C=C1)C)N=NC2=C(C=C(C(=C2)C)N=NC3=C(C=CC4=CC=CC=C43)O)C,NPGIHFRTRXVWOY-UHFFFAOYSA-N,6,7.8,11,1,NA,NA,NA,8,NA,NA,533,48,NA,NA,NA,387,NA,NA,3,20
2724126,Tempo,156.25,C9H18NO,"InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3",CC1(CCCC(N1[O])(C)C)C,QYTDEUPAUMOIOP-UHFFFAOYSA-N,13,1.4,6,NA,1,19,1,5,3,NA,369,NA,62,1170,62,308,185,NA,6,35
2724170,D-Homoserine,119.12,C4H9NO3,"InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1",C(CO)[C@H](C(=O)O)N,UKAUYVFTDYCKQA-GSVOUGTGSA-N,6,-4.4,1,1,NA,NA,NA,1,NA,NA,69,69,NA,NA,NA,69,NA,NA,3,3
2724189,Thiocarbohydrazide,106.15,CH6N4S,"InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)",C(=S)(NN)NN,LJTFFORYSFGNCT-UHFFFAOYSA-N,14,-1,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
2724258,Polyethylene glycol monododecyl ether,1199.5,C58H118O24,"InChI=1S/C58H118O24/c1-2-3-4-5-6-7-8-9-10-11-13-60-15-17-62-19-21-64-23-25-66-27-29-68-31-33-70-35-37-72-39-41-74-43-45-76-47-49-78-51-53-80-55-57-82-58-56-81-54-52-79-50-48-77-46-44-75-42-40-73-38-36-71-34-32-69-30-28-67-26-24-65-22-20-63-18-16-61-14-12-59/h59H,2-58H2,1H3",CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,IEQAICDLOKRSRL-UHFFFAOYSA-N,10,1.8,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
2724259,Cetomacrogol 1000,1123.5,C56H114O21,"InChI=1S/C56H114O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-58-19-21-60-23-25-62-27-29-64-31-33-66-35-37-68-39-41-70-43-45-72-47-49-74-51-53-76-55-56-77-54-52-75-50-48-73-46-44-71-42-40-69-38-36-67-34-32-65-30-28-63-26-24-61-22-20-59-18-16-57/h57H,2-56H2,1H3",CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,NLMKTBGFQGKQEV-UHFFFAOYSA-N,10,4.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
2724260,2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-Octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol,1151.5,C58H118O21,"InChI=1S/C58H118O21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-60-21-23-62-25-27-64-29-31-66-33-35-68-37-39-70-41-43-72-45-47-74-49-51-76-53-55-78-57-58-79-56-54-77-52-50-75-48-46-73-44-42-71-40-38-69-36-34-67-32-30-65-28-26-63-24-22-61-20-18-59/h59H,2-58H2,1H3",CCCCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,JKXYOQDLERSFPT-UHFFFAOYSA-N,5,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
2724274,Tungsten carbide,195.85,CW,InChI=1S/C.W/q-1;+1,[C-]#[W+],UONOETXJSWQNOL-UHFFFAOYSA-N,10,NULL,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,65,NA,65,NA,NA,2,2
2724304,Tempo-maleimide,251.3,C13H19N2O3,"InChI=1S/C13H19N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9H,7-8H2,1-4H3",CC1(CC(CC(N1[O])(C)C)N2C(=O)C=CC2=O)C,CMNDHIFMYRPBGH-UHFFFAOYSA-N,5,0.8,3,1,2,1,NA,1,NA,NA,246,82,164,82,NA,82,NA,NA,5,8
2724319,12-Doxylstearic acid,384.6,C22H42NO4,"InChI=1S/C22H42NO4/c1-4-5-6-14-17-22(23(26)21(2,3)19-27-22)18-15-12-10-8-7-9-11-13-16-20(24)25/h4-19H2,1-3H3,(H,24,25)",CCCCCCC1(N(C(CO1)(C)C)[O])CCCCCCCCCCC(=O)O,BCSQTDYXKYRTKX-UHFFFAOYSA-N,3,4.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
2724322,16-Doxyl-stearic acid methyl ester,398.6,C23H44NO4,"InChI=1S/C23H44NO4/c1-5-23(24(26)22(2,3)20-28-23)19-17-15-13-11-9-7-6-8-10-12-14-16-18-21(25)27-4/h5-20H2,1-4H3",CCC1(N(C(CO1)(C)C)[O])CCCCCCCCCCCCCCC(=O)OC,XVQIOHOXFFTSLD-UHFFFAOYSA-N,2,7.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2724354,Succimer,182.2,C4H6O4S2,"InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/t1-,2+",[C@@H]([C@@H](C(=O)O)S)(C(=O)O)S,ACTRVOBWPAIOHC-XIXRPRMCSA-N,14,0.1,2,1,1,1,NA,9,NA,NA,102,51,51,51,NA,458,NA,NA,5,14
2724385,Digoxin,780.9,C41H64O14,"InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1",C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O,LTMHDMANZUZIPE-PUGKRICDSA-N,16,1.3,24,29,3,20,NA,11,4,NA,1032,1247,129,860,NA,473,172,NA,6,91
2724700,Benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium,375.4,C18H28N6OP,"InChI=1S/C18H28N6OP/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23/h1-2,9-10H,3-8,11-16H2/q+1",C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=CC=CC=C5N=N4,WGNZRLMOMHJUSP-UHFFFAOYSA-N,2,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
2724716,"D,L-Buthionine",191.29,C8H17NO2S,"InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)",CCCCSCCC(C(=O)O)N,LAXXPOJCFVMVAX-UHFFFAOYSA-N,6,-0.6,5,2,NA,6,NA,8,1,NA,326,130,NA,391,NA,521,65,NA,5,22
2724807,Glycyl-L-valine,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1",CC(C)[C@@H](C(=O)O)NC(=O)CN,STKYPAFSDFAEPH-LURJTMIESA-N,7,-2.7,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
2724896,(S)-(+)-2-Pentanol,88.15,C5H12O,"InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1",CCC[C@H](C)O,JYVLIDXNZAXMDK-YFKPBYRVSA-N,6,1.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2724934,"1-(Chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane",180.65,C7H14ClFN2,"InChI=1S/C7H14ClFN2/c8-7-10-1-4-11(9,5-2-10)6-3-10/h1-7H2/q+2",C1C[N+]2(CC[N+]1(CC2)CCl)F,ZQGDSZPGKPJABN-UHFFFAOYSA-N,3,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
2724948,"(R,R)-Chiraphos",426.5,C28H28P2,"InChI=1S/C28H28P2/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28/h3-24H,1-2H3/t23-,24-/m1/s1",C[C@H]([C@@H](C)P(C1=CC=CC=C1)C2=CC=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4,FWXAUDSWDBGCMN-DNQXCXABSA-N,5,6.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
2726228,SynuClean-D,354.2,C13H5F3N4O5,"InChI=1S/C13H5F3N4O5/c14-13(15,16)9-8(5-17)12(21)18-10(11(9)20(24)25)6-2-1-3-7(4-6)19(22)23/h1-4H,(H,18,21)",C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=C(C(=O)N2)C#N)C(F)(F)F)[N+](=O)[O-],OJRLTEJFYMZKQB-UHFFFAOYSA-N,3,1.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
2727594,N-Hydroxy-N'-(4-butyl-2-methylphenyl)formamidine,206.28,C12H18N2O,"InChI=1S/C12H18N2O/c1-3-4-5-11-6-7-12(10(2)8-11)13-9-14-15/h6-9,15H,3-5H2,1-2H3,(H,13,14)",CCCCC1=CC(=C(C=C1)N=CNO)C,LYNOGBKNFIHKLE-UHFFFAOYSA-N,8,3.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,1,2
2727678,(4R)-2-Undecyl-4-thiazolidinecarboxylic acid,287.5,C15H29NO2S,"InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-14-16-13(12-19-14)15(17)18/h13-14,16H,2-12H2,1H3,(H,17,18)/t13-,14?/m0/s1",CCCCCCCCCCCC1N[C@@H](CS1)C(=O)O,FNBSOIBCKUUVJJ-LSLKUGRBSA-N,6,3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
2728593,"Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-",334.8,C17H15ClO3S,"InChI=1S/C17H15ClO3S/c18-14-8-6-12(7-9-14)15(19)10-16(22-11-17(20)21)13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,20,21)",C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)SCC(=O)O,GKJHKTABFYRMPR-UHFFFAOYSA-N,6,3.9,1,NA,NA,2,NA,NA,NA,NA,90,NA,NA,179,NA,NA,NA,NA,2,3
2729042,"4,5,6,7-Tetrachloro-1H-indene-1,3(2H)-dione",283.9,C9H2Cl4O2,InChI=1S/C9H2Cl4O2/c10-6-4-2(14)1-3(15)5(4)7(11)9(13)8(6)12/h1H2,C1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl,IDLAOWFFKWRNHB-UHFFFAOYSA-N,7,3.9,1,NA,NA,NA,NA,1,NA,NA,58,NA,NA,NA,NA,58,NA,NA,2,2
2733335,2-Deoxy-2-(3-methyl-3-nitrosoureido)-D-glucopyranose,265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7?/m1/s1",CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-YDEIVXIUSA-N,13,-1.4,626,236,3,21,NA,469,3,NA,21069,7943,101,707,NA,15785,101,NA,6,1358
2733484,Capsazepine,376.9,C19H21ClN2O2S,"InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)",C1CC2=CC(=C(C=C2CN(C1)C(=S)NCCC3=CC=C(C=C3)Cl)O)O,DRCMAZOSEIMCHM-UHFFFAOYSA-N,8,3.9,7,1,2,6,NA,11,1,NA,397,57,113,340,NA,624,57,NA,6,28
2733487,Fumonisin b1,721.8,C34H59NO15,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1",CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O,UVBUBMSSQKOIBE-DSLOAKGESA-N,14,-0.5,3,1,NA,1,NA,12,NA,NA,167,56,NA,56,NA,669,NA,NA,4,17
2733497,"[(1R,2R,6R,10S,11R,13R,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate",628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36+,37-/m1/s1",C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@@](O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-YOHYOAFPSA-N,5,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
2733503,"1,3-Dihydroxy-4,4,5,5-tetramethyl-2-(4-carboxyphenyl)tetrahydroimidazole",277.3,C14H17N2O4,"InChI=1S/C14H17N2O4/c1-13(2)14(3,4)16(20)11(15(13)19)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,17,18)",CC1(C([N+](=C(N1[O])C2=CC=C(C=C2)C(=O)O)[O-])(C)C)C,KWNDLWPKCDMGTN-UHFFFAOYSA-N,6,0.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,72,NA,145,NA,NA,2,3
2733506,N(6)-Acetimidoyl-L-lysine,187.24,C8H17N3O2,"InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1",CC(=NCCCC[C@@H](C(=O)O)N)N,ONYFNWIHJBLQKE-ZETCQYMHSA-N,9,-3.1,6,NA,NA,6,NA,9,1,NA,374,NA,NA,374,NA,560,62,NA,4,22
2733513,"2-Phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide",233.29,C13H17N2O2,"InChI=1S/C13H17N2O2/c1-12(2)13(3,4)15(17)11(14(12)16)10-8-6-5-7-9-10/h5-9H,1-4H3",CC1(C([N+](=C(N1[O])C2=CC=CC=C2)[O-])(C)C)C,DYUUGILMVYJEHY-UHFFFAOYSA-N,10,1.2,1,NA,NA,NA,NA,4,NA,NA,65,NA,NA,NA,NA,261,NA,NA,2,5
2733514,L-Thiocitrulline,191.25,C6H13N3O2S,"InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CNC(=S)N,BKGWACHYAMTLAF-BYPYZUCNSA-N,9,-3.7,1,1,NA,NA,NA,1,NA,NA,81,81,NA,NA,NA,81,NA,NA,3,3
2733526,Tamoxifen,371.5,C26H29NO,"InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-",CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3,NKANXQFJJICGDU-QPLCGJKRSA-N,16,7.1,52,25,4,30,NA,101,6,NA,1906,916,147,1100,NA,3702,220,NA,6,218
2733531,"(1R,2S,3S,4R,6S)-4,6-Diamino-3-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyloxy]-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside",496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1",CC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-CAXSIQPQSA-N,5,-5.8,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
2733536,2-[[(2R)-2-Acetyloxy-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium,552.7,C28H59NO7P,"InChI=1S/C28H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h28H,6-26H2,1-5H3/p+1/t28-/m1/s1",CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)C,ZXCIEWBDUAPBJF-MUUNZHRXSA-O,3,7.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,1,2
2733579,5-Bromo-4-chloro-3-indolylglucuronide,422.61,C14H13BrClNO7,"InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1",C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)Cl)Br,DHJFFLKPAYHPHU-BYNIDDHOSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
2733636,"1-[3-(Triethylaminio)propyl]-4-[6-[4-(diethylamino)phenyl]-1,3,5-hexatrienyl]pyridinium",447.7,C30H45N3,"InChI=1S/C30H45N3/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3/q+2",CCN(CC)C1=CC=C(C=C1)C=CC=CC=CC2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC,QIMSZQJQVSKLAI-UHFFFAOYSA-N,0,6.8,2,NA,NA,2,NA,2,NA,NA,140,NA,NA,140,NA,140,NA,NA,3,6
2733661,3-(2-Naphthyl)-D-alanine,215.25,C13H13NO2,"InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1",C1=CC=C2C=C(C=CC2=C1)C[C@H](C(=O)O)N,JPZXHKDZASGCLU-GFCCVEGCSA-N,5,0.3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
2733749,"Acetamide, N-[4-[[(aminothioxomethyl)hydrazono]methyl]phenyl]-",236.3,C10H12N4OS,"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)",CC(=O)NC1=CC=C(C=C1)C=NNC(=S)N,SRVJKTDHMYAMHA-UHFFFAOYSA-N,7,1,5,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,5
2733768,Taurodeoxycholic acid,499.7,C26H45NO6S,"InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,AWDRATDZQPNJFN-VAYUFCLWSA-N,11,3.6,3,NA,NA,NA,NA,2,NA,NA,185,NA,NA,NA,NA,124,NA,NA,2,5
2733779,4-Methylumbelliferyl glucoside,338.31,C16H18O8,"InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1",CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,YUDPTGPSBJVHCN-YMILTQATSA-N,9,-0.8,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,75,NA,75,NA,75,3,3
2733868,"2-N,2-N-Diethyl-10-phenylphenazin-10-ium-2,8-diamine",343.4,C22H23N4,"InChI=1S/C22H22N4/c1-3-25(4-2)18-11-13-20-22(15-18)26(17-8-6-5-7-9-17)21-14-16(23)10-12-19(21)24-20/h5-15,23H,3-4H2,1-2H3/p+1",CCN(CC)C1=CC2=[N+](C3=C(C=CC(=C3)N)N=C2C=C1)C4=CC=CC=C4,GVXANNXCNJZRKF-UHFFFAOYSA-O,3,4.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2733933,(R)-(-)-1-Aminoindan,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m1/s1",C1CC2=CC=CC=C2[C@@H]1N,XJEVHMGJSYVQBQ-SECBINFHSA-N,5,1.2,2,NA,NA,7,NA,6,5,NA,168,NA,NA,589,NA,505,421,NA,4,20
2734051,D-Tryptophanol,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m1/s1",C1=CC=C2C(=C1)C(=CN2)C[C@H](CO)N,UDQCRUSSQAXPJY-SECBINFHSA-N,5,0.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
2734060,"4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium",241.27,C10H17N4O3,"InChI=1S/C10H17N4O3/c1-14(4-6-17-7-5-14)8-11-9(15-2)13-10(12-8)16-3/h4-7H2,1-3H3/q+1",C[N+]1(CCOCC1)C2=NC(=NC(=N2)OC)OC,NZBKIOJQXNGENQ-UHFFFAOYSA-N,2,0.5,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
2734086,alpha-Tocopherolquinone,446.7,C29H50O3,"InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1",CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C,LTVDFSLWFKLJDQ-IEOSBIPESA-N,9,8.8,6,2,NA,1,NA,1,1,NA,431,144,NA,72,NA,72,72,NA,5,11
2734162,1-Butyl-3-methyl-1H-imidazol-3-ium,139.22,C8H15N2,"InChI=1S/C8H15N2/c1-3-4-5-10-7-6-9(2)8-10/h6-8H,3-5H2,1-2H3/q+1",CCCCN1C=C[N+](=C1)C,IQQRAVYLUAZUGX-UHFFFAOYSA-N,6,1.3,3,NA,NA,1,NA,2,NA,NA,238,NA,NA,79,NA,158,NA,NA,3,6
2734290,5-Methyl-7-methoxyisoflavone,266.29,C17H14O3,"InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3",CC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=CC=C3)OC,WGOUYULOZZRTFS-UHFFFAOYSA-N,5,3.5,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
2734378,Pyridine-3-boronic acid,122.92,C5H6BNO2,"InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H",B(C1=CN=CC=C1)(O)O,ABMYEXAYWZJVOV-UHFFFAOYSA-N,6,NULL,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
2734679,"2,6-Bis[(4R)-4-phenyl-2-oxazolinyl]pyridine",369.4,C23H19N3O2,"InChI=1S/C23H19N3O2/c1-3-8-16(9-4-1)20-14-27-22(25-20)18-12-7-13-19(24-18)23-26-21(15-28-23)17-10-5-2-6-11-17/h1-13,20-21H,14-15H2/t20-,21-/m0/s1",C1[C@H](N=C(O1)C2=NC(=CC=C2)C3=N[C@@H](CO3)C4=CC=CC=C4)C5=CC=CC=C5,HLHBIMJNCKZZQO-SFTDATJTSA-N,5,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
2734718,Methyl 2-(((benzyloxy)carbonyl)amino)-2-(dimethoxyphosphoryl)acetate,331.26,C13H18NO7P,"InChI=1S/C13H18NO7P/c1-18-12(15)11(22(17,19-2)20-3)14-13(16)21-9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)",COC(=O)C(NC(=O)OCC1=CC=CC=C1)P(=O)(OC)OC,GSYSFVSGPABNNL-UHFFFAOYSA-N,5,0.7,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
2734756,"(R)-[(2S,5R)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol",326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19-,20+/m0/s1",CC[C@H]1CN2CCC1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-VOMFEXJBSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
2734999,"[(2R,3R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(2S,12R,18R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31?,34-,35?,36?,37+,41+,52?,53-,56?,57-,59?,60?,61+,",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C([C@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4([C@@H](C5C6([C@](C(C(=N6)C(=C7C([C@H](C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-VMFZUPJNSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
2735296,6-Amino-2-[bis(carboxymethyl)amino]hexanoic acid,262.26,C10H18N2O6,"InChI=1S/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)",C(CCN)CC(C(=O)O)N(CC(=O)O)CC(=O)O,SYFQYGMJENQVQT-UHFFFAOYSA-N,2,-5.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
2735449,"(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(piperazin-1-yl)methanone",248.28,C13H16N2O3,"InChI=1S/C13H16N2O3/c16-13(15-7-5-14-6-8-15)12-9-17-10-3-1-2-4-11(10)18-12/h1-4,12,14H,5-9H2",C1CN(CCN1)C(=O)C2COC3=CC=CC=C3O2,FLUPDJNTYCSBJZ-UHFFFAOYSA-N,6,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2735534,2-Bromobenzophenone,261.11,C13H9BrO,InChI=1S/C13H9BrO/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9H,C1=CC=C(C=C1)C(=O)C2=CC=CC=C2Br,ABEVIHIQUUXDMS-UHFFFAOYSA-N,6,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
2736224,"3,5-Dimethyladamantane-1-carboxylic acid",208.3,C13H20O2,"InChI=1S/C13H20O2/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)",CC12CC3CC(C1)(CC(C3)(C2)C(=O)O)C,BSWOQWGHXZTDOO-UHFFFAOYSA-N,6,3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
2736674,2-(4-Isobutylphenyl)propanohydrazide,220.31,C13H20N2O,"InChI=1S/C13H20N2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(16)15-14/h4-7,9-10H,8,14H2,1-3H3,(H,15,16)",CC(C)CC1=CC=C(C=C1)C(C)C(=O)NN,JVDPFQDYGHWBBX-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2736893,"2,2-Difluorobenzo[d][1,3]dioxol-5-amine",173.12,C7H5F2NO2,"InChI=1S/C7H5F2NO2/c8-7(9)11-5-2-1-4(10)3-6(5)12-7/h1-3H,10H2",C1=CC2=C(C=C1N)OC(O2)(F)F,CVYQRDKVWVBOFP-UHFFFAOYSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2736962,"5-Cyano-2,2-difluoro-1,3-benzodioxole",183.11,C8H3F2NO2,InChI=1S/C8H3F2NO2/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3H,C1=CC2=C(C=C1C#N)OC(O2)(F)F,VMJNTFXCTXAXTC-UHFFFAOYSA-N,5,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
2737337,"N,N',N'-Trimethyl-N-(2-hydroxy-5-iodo-3-methylbenzyl)-1,3-propanediamine",362.25,C14H23IN2O,"InChI=1S/C14H23IN2O/c1-11-8-13(15)9-12(14(11)18)10-17(4)7-5-6-16(2)3/h8-9,18H,5-7,10H2,1-4H3",CC1=CC(=CC(=C1O)CN(C)CCCN(C)C)I,GFSRNGJEVLAEDY-UHFFFAOYSA-N,4,2.8,2,2,NA,NA,NA,NA,NA,NA,153,153,NA,NA,NA,NA,NA,NA,2,4
2742550,2-Methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide,471.5,C26H28F3N3O2,"InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)",CC1=C(C=C(N1CCCN2CCOCC2)C3=CC=CC=C3)C(=O)NC4=CC=CC(=C4)C(F)(F)F,NCZYSQOTAYFTNM-UHFFFAOYSA-N,9,4.4,2,1,NA,NA,NA,1,NA,NA,148,74,NA,NA,NA,74,NA,NA,3,4
2746822,"2-[(2,6-Dichlorophenyl)methylsulfanyl]-5-pyrazin-2-yl-1,3,4-thiadiazole",355.3,C13H8Cl2N4S2,"InChI=1S/C13H8Cl2N4S2/c14-9-2-1-3-10(15)8(9)7-20-13-19-18-12(21-13)11-6-16-4-5-17-11/h1-6H,7H2",C1=CC(=C(C(=C1)Cl)CSC2=NN=C(S2)C3=NC=CN=C3)Cl,BQNXBSYSQXSXPT-UHFFFAOYSA-N,5,3.5,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,153,NA,NA,2,3
2749419,2-(2-Phenylethenyl)phenol,196.24,C14H12O,"InChI=1S/C14H12O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-11,15H",C1=CC=C(C=C1)C=CC2=CC=CC=C2O,AYPZAZPOYROADP-UHFFFAOYSA-N,2,3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
2749897,[3-(Carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate,254.4,C10H14N4S2,"InChI=1S/C10H14N4S2/c11-9(12)15-5-7-2-1-3-8(4-7)6-16-10(13)14/h1-4H,5-6H2,(H3,11,12)(H3,13,14)",C1=CC(=CC(=C1)CSC(=N)N)CSC(=N)N,DIGHKECBEKWSOP-UHFFFAOYSA-N,2,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
2752274,N-Methylcoclaurine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3",CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC,BOKVLBSSPUTWLV-UHFFFAOYSA-N,6,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
2755850,"1H-Pyrazolo[3,4-b]pyridine",119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-5-4-8-9-6(5)7-3-1/h1-4H,(H,7,8,9)",C1=CC2=C(NN=C2)N=C1,GVLRTOYGRNLSDW-UHFFFAOYSA-N,5,0.8,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
2756613,1-Benzylpyrrolidin-3-amine,176.26,C11H16N2,"InChI=1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2",C1CN(CC1N)CC2=CC=CC=C2,HBVNLKQGRZPGRP-UHFFFAOYSA-N,5,1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2756775,3-(4-Bromophenyl)-3-[(tert-butoxycarbonyl)amino]propanoic acid,344.2,C14H18BrNO4,"InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)",CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Br,ZAMLGGRVTAXBHI-UHFFFAOYSA-N,2,2.6,6,1,1,2,NA,10,NA,NA,318,53,53,106,NA,530,NA,NA,5,20
2757978,3-Cyanopropyltrimethoxysilane,189.28,C7H15NO3Si,"InChI=1S/C7H15NO3Si/c1-9-12(10-2,11-3)7-5-4-6-8/h4-5,7H2,1-3H3",CO[Si](CCCC#N)(OC)OC,FPJPAIQDDFIEKJ-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2758725,Dithiobiuret,135.22,C2H5N3S2,"InChI=1S/C2H5N3S2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)",C(=S)(N)NC(=S)N,JIRRNZWTWJGJCT-UHFFFAOYSA-N,13,-0.6,1,NA,NA,NA,NA,1,1,NA,78,NA,NA,NA,NA,78,78,NA,3,3
2760820,(Pentafluoroethyl)trimethylsilane,192.2,C5H9F5Si,"InChI=1S/C5H9F5Si/c1-11(2,3)5(9,10)4(6,7)8/h1-3H3",C[Si](C)(C)C(C(F)(F)F)(F)F,MTPVUVINMAGMJL-UHFFFAOYSA-N,5,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
2761023,"3-(1,2,3,6-Tetrahydropyridin-4-yl)-1H-indole",198.26,C13H14N2,"InChI=1S/C13H14N2/c1-2-4-13-11(3-1)12(9-15-13)10-5-7-14-8-6-10/h1-5,9,14-15H,6-8H2",C1CNCC=C1C2=CNC3=CC=CC=C32,CIRSPTXGPFAXRE-UHFFFAOYSA-N,8,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
2761034,Pyrimidine-5-carbaldehyde,108.1,C5H4N2O,InChI=1S/C5H4N2O/c8-3-5-1-6-4-7-2-5/h1-4H,C1=C(C=NC=N1)C=O,FREJAOSUHFGDBW-UHFFFAOYSA-N,5,-0.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2761171,Ethionamide,166.25,C8H10N2S,"InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)",CCC1=NC=CC(=C1)C(=S)N,AEOCXXJPGCBFJA-UHFFFAOYSA-N,16,1.1,2,5,NA,NA,NA,1,NA,NA,112,281,NA,NA,NA,56,NA,NA,3,8
2761491,2-Chloro-L-phenylalanine,199.63,C9H10ClNO2,"InChI=1S/C9H10ClNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1",C1=CC=C(C(=C1)C[C@@H](C(=O)O)N)Cl,CVZZNRXMDCOHBG-QMMMGPOBSA-N,7,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
2761516,(3S)-3-Aminohexanedioic acid,161.16,C6H11NO4,"InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1",C(CC(=O)O)[C@@H](CC(=O)O)N,XABCFXXGZPWJQP-BYPYZUCNSA-N,5,-3.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
2762430,"3,4-Dihydroxyphenylacetone",166.17,C9H10O3,"InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3",CC(=O)CC1=CC(=C(C=C1)O)O,JQXBETDGCMQLMK-UHFFFAOYSA-N,6,0.6,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,NA,NA,2,2
2762553,"2,5-Dioxopyrrolidin-1-yl quinolin-6-ylcarbamate",285.25,C14H11N3O4,"InChI=1S/C14H11N3O4/c18-12-5-6-13(19)17(12)21-14(20)16-10-3-4-11-9(8-10)2-1-7-15-11/h1-4,7-8H,5-6H2,(H,16,20)",C1CC(=O)N(C1=O)OC(=O)NC2=CC3=C(C=C2)N=CC=C3,LINZYZMEBMKKIT-UHFFFAOYSA-N,5,1.1,1,NA,NA,NA,NA,3,NA,NA,79,NA,NA,NA,NA,238,NA,NA,2,4
2762559,3-Bromo-4-nitropyridine,202.99,C5H3BrN2O2,InChI=1S/C5H3BrN2O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H,C1=CN=CC(=C1[N+](=O)[O-])Br,CJEWCWSWUUFORD-UHFFFAOYSA-N,5,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2762571,6-(9-Anthroyloxy)stearic acid,504.7,C33H44O4,"InChI=1S/C33H44O4/c1-2-3-4-5-6-7-8-9-10-11-20-28(21-14-17-24-31(34)35)37-33(36)32-29-22-15-12-18-26(29)25-27-19-13-16-23-30(27)32/h12-13,15-16,18-19,22-23,25,28H,2-11,14,17,20-21,24H2,1H3,(H,34,35)",CCCCCCCCCCCCC(CCCCC(=O)O)OC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31,GRJYEODLMXIUEW-UHFFFAOYSA-N,3,11,1,NA,1,1,NA,1,NA,NA,90,NA,90,90,NA,90,NA,NA,4,4
2762596,6-Bromoacetyl-2-dimethylaminonaphthalene,292.17,C14H14BrNO,"InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3",CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)CBr,ZEIHZWQYRTVVMA-UHFFFAOYSA-N,5,3.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
2762603,5-Carboxy methylrhodamine,431.5,C25H23N2O5,"InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)O)C(=O)O,YMZMTOFQCVHHFB-UHFFFAOYSA-O,3,2.5,1,NA,NA,1,NA,1,NA,NA,82,NA,NA,82,NA,82,NA,NA,3,3
2762614,6-Carboxyfluorescein N-succinimidyl ester,473.4,C25H15NO9,"InChI=1S/C25H15NO9/c27-13-2-5-16-19(10-13)33-20-11-14(28)3-6-17(20)25(16)18-9-12(1-4-15(18)24(32)34-25)23(31)35-26-21(29)7-8-22(26)30/h1-6,9-11,27-28H,7-8H2",C1CC(=O)N(C1=O)OC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O,VDABVNMGKGUPEY-UHFFFAOYSA-N,4,2.4,3,NA,NA,2,NA,NA,NA,NA,194,NA,NA,130,NA,NA,NA,NA,2,5
2762646,Daf-FM DA,496.4,C25H18F2N2O7,"InChI=1S/C25H18F2N2O7/c1-10(30)33-20-8-18-13(6-15(20)26)25(12-4-5-17(29-3)23(28)22(12)24(32)36-25)14-7-16(27)21(34-11(2)31)9-19(14)35-18/h4-9,29H,28H2,1-3H3",CC(=O)OC1=C(C=C2C(=C1)OC3=CC(=C(C=C3C24C5=C(C(=C(C=C5)NC)N)C(=O)O4)F)OC(=O)C)F,BEVHTVRRVVEMEF-UHFFFAOYSA-N,4,3.7,1,NA,NA,1,NA,3,NA,NA,75,NA,NA,75,NA,226,NA,NA,3,5
2762650,8-Azidoethidium,340.4,C21H18N5,"InChI=1S/C21H17N5/c1-2-26-20-12-15(22)8-10-18(20)17-11-9-16(24-25-23)13-19(17)21(26)14-6-4-3-5-7-14/h3-13,22H,2H2,1H3/p+1",CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=[N+]=[N-])N,IMFJTOBLMOJLDM-UHFFFAOYSA-O,5,5.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
2762662,"8-Methoxypyrene-1,3,6-trisulfonic Acid",472.5,C17H12O10S3,"InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)",COC1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,CTERCLHSWSQHSD-UHFFFAOYSA-N,5,1.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,2,2
2762679,TM-Tempamine,214.35,C12H26N2O,"InChI=1S/C12H26N2O/c1-11(2)8-10(14(5,6)7)9-12(3,4)13(11)15/h10H,8-9H2,1-7H3/q+1",CC1(CC(CC(N1[O])(C)C)[N+](C)(C)C)C,GGKNTGJPGZQNID-UHFFFAOYSA-N,4,1.6,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,136,NA,136,NA,NA,2,4
2762681,"N,N'-Tetramethyl-rosamine",343.4,C23H23N2O,"InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4,NGSXFKKYKWBNPO-UHFFFAOYSA-N,8,3.5,3,NA,NA,NA,NA,3,NA,NA,254,NA,NA,NA,NA,254,NA,NA,2,6
2762683,Tetramethylrhodamine ethyl ester(1+),415.5,C26H27N2O3,"InChI=1S/C26H27N2O3/c1-6-30-26(29)20-10-8-7-9-19(20)25-21-13-11-17(27(2)3)15-23(21)31-24-16-18(28(4)5)12-14-22(24)25/h7-16H,6H2,1-5H3/q+1",CCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](C)C)C=C3OC4=C2C=CC(=C4)N(C)C,PQMJQYONVLIFOV-UHFFFAOYSA-N,5,3.7,5,NA,NA,5,NA,5,NA,NA,339,NA,NA,339,NA,339,NA,NA,3,15
2762694,"2-[3-[2-(4,5-Dimethyl-1,3-thiazol-2-yl)-3-(4-sulfophenyl)tetrazol-2-ium-5-yl]phenoxy]acetic acid",488.5,C20H18N5O6S2,"InChI=1S/C20H17N5O6S2/c1-12-13(2)32-20(21-12)25-23-19(14-4-3-5-16(10-14)31-11-18(26)27)22-24(25)15-6-8-17(9-7-15)33(28,29)30/h3-10H,11H2,1-2H3,(H-,26,27,28,29,30)/p+1",CC1=C(SC(=N1)[N+]2=NC(=NN2C3=CC=C(C=C3)S(=O)(=O)O)C4=CC(=CC=C4)OCC(=O)O)C,APRZHQXAAWPYHS-UHFFFAOYSA-O,2,4.8,4,NA,1,2,NA,6,1,NA,241,NA,60,121,NA,362,60,NA,5,14
2762795,3-Phenylpyridin-2-ylamine,170.21,C11H10N2,"InChI=1S/C11H10N2/c12-11-10(7-4-8-13-11)9-5-2-1-3-6-9/h1-8H,(H2,12,13)",C1=CC=C(C=C1)C2=C(N=CC=C2)N,OJXNUAWQULNUCP-UHFFFAOYSA-N,3,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
2762828,2-Methyl-4-phenylpyridine,169.22,C12H11N,"InChI=1S/C12H11N/c1-10-9-12(7-8-13-10)11-5-3-2-4-6-11/h2-9H,1H3",CC1=NC=CC(=C1)C2=CC=CC=C2,CRWNQZTZTZWPOF-UHFFFAOYSA-N,3,2.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
2766326,1-[4-(3-Piperidinopropoxy)benzyl]piperidine,316.5,C20H32N2O,"InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2",C1CCN(CC1)CCCOC2=CC=C(C=C2)CN3CCCCC3,PTKHFRNHJULJKT-UHFFFAOYSA-N,11,3.8,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
2772368,"2-Amino-7-furan-2-yl-7,8-dihydro-6H-quinazolin-5-one",229.23,C12H11N3O2,"InChI=1S/C12H11N3O2/c13-12-14-6-8-9(15-12)4-7(5-10(8)16)11-2-1-3-17-11/h1-3,6-7H,4-5H2,(H2,13,14,15)",C1C(CC(=O)C2=CN=C(N=C21)N)C3=CC=CO3,SOJUSNIBPPMLCC-UHFFFAOYSA-N,7,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
2774978,2-(3-Methoxyphenyl)acetohydrazide,180.2,C9H12N2O2,"InChI=1S/C9H12N2O2/c1-13-8-4-2-3-7(5-8)6-9(12)11-10/h2-5H,6,10H2,1H3,(H,11,12)",COC1=CC=CC(=C1)CC(=O)NN,XEALVGVRTCEVES-UHFFFAOYSA-N,6,0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2776576,"2,2,4,4-Tetrafluoro-6-amino-1,3-benzodioxene",223.12,C8H5F4NO2,"InChI=1S/C8H5F4NO2/c9-7(10)5-3-4(13)1-2-6(5)14-8(11,12)15-7/h1-3H,13H2",C1=CC2=C(C=C1N)C(OC(O2)(F)F)(F)F,ZENKESXKWBIZCV-UHFFFAOYSA-N,4,2.2,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
2777391,2-Chloro-5-nitro-N-4-pyridinylbenzamide,277.66,C12H8ClN3O3,"InChI=1S/C12H8ClN3O3/c13-11-2-1-9(16(18)19)7-10(11)12(17)15-8-3-5-14-6-4-8/h1-7H,(H,14,15,17)",C1=CC(=C(C=C1[N+](=O)[O-])C(=O)NC2=CC=NC=C2)Cl,FRPJSHKMZHWJBE-UHFFFAOYSA-N,8,2.3,1,NA,NA,2,NA,3,NA,NA,68,NA,NA,135,NA,203,NA,NA,3,6
2777549,4-(Trifluoromethyl)nicotinic acid,191.11,C7H4F3NO2,"InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)",C1=CN=CC(=C1C(F)(F)F)C(=O)O,LMRJHNFECNKDKH-UHFFFAOYSA-N,9,1.3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
2777605,4-(Trifluoromethyl)-DL-phenylalanine,233.19,C10H10F3NO2,"InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)",C1=CC(=CC=C1CC(C(=O)O)N)C(F)(F)F,CRFFPDBJLGAGQL-UHFFFAOYSA-N,5,-0.6,5,4,NA,1,NA,NA,NA,NA,397,318,NA,79,NA,NA,NA,NA,3,10
2777901,N-Tert-butyl-1-(2-sulfophenyl)methanimine oxide,257.31,C11H15NO4S,"InChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16)",CC(C)(C)[N+](=CC1=CC=CC=C1S(=O)(=O)O)[O-],UEDWDOQXHOTTRB-UHFFFAOYSA-N,4,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
2777961,"3,4,5-Trifluoro-DL-phenylalanine",219.16,C9H8F3NO2,"InChI=1S/C9H8F3NO2/c10-5-1-4(2-6(11)8(5)12)3-7(13)9(14)15/h1-2,7H,3,13H2,(H,14,15)",C1=C(C=C(C(=C1F)F)F)CC(C(=O)O)N,SFKCVRLOYOHGFK-UHFFFAOYSA-N,5,-1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2779224,(4-(Trifluoromethoxy)phenyl)urea,220.15,C8H7F3N2O2,"InChI=1S/C8H7F3N2O2/c9-8(10,11)15-6-3-1-5(2-4-6)13-7(12)14/h1-4H,(H3,12,13,14)",C1=CC(=CC=C1NC(=O)N)OC(F)(F)F,LOSFVIMHTOMZKT-UHFFFAOYSA-N,7,2,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,2,2
2779291,3-(Trifluoromethyl)chromen-2-one,214.14,C10H5F3O2,"InChI=1S/C10H5F3O2/c11-10(12,13)7-5-6-3-1-2-4-8(6)15-9(7)14/h1-5H",C1=CC=C2C(=C1)C=C(C(=O)O2)C(F)(F)F,GKWWIZOKXSWGTQ-UHFFFAOYSA-N,4,2.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
2779853,Stattic,211.2,C8H5NO4S,"InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H",C1=CC(=CC2=C1C=CS2(=O)=O)[N+](=O)[O-],ZRRGOUHITGRLBA-UHFFFAOYSA-N,9,0.7,3,NA,NA,NA,NA,2,NA,NA,192,NA,NA,NA,NA,128,NA,NA,2,5
2781043,"(2R,3R)-2,3,4-Trihydroxybutanoic acid",136.1,C4H8O5,"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3-/m1/s1",C([C@H]([C@H](C(=O)O)O)O)O,JPIJQSOTBSSVTP-PWNYCUMCSA-N,7,-2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
2781329,"3,4-Diaminocyclobut-3-ene-1,2-dione",112.09,C4H4N2O2,InChI=1S/C4H4N2O2/c5-1-2(6)4(8)3(1)7/h5-6H2,C1(=C(C(=O)C1=O)N)N,WUACDRFRFTWMHE-UHFFFAOYSA-N,6,-1.4,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
2781760,Thiophene-2-carboximidamide,126.18,C5H6N2S,"InChI=1S/C5H6N2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H3,6,7)",C1=CSC(=C1)C(=N)N,QSELGEUCFNFITD-UHFFFAOYSA-N,5,0.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,1,3
2781852,6-Chlorobenzo[d]isoxazol-3-ol,169.56,C7H4ClNO2,"InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)",C1=CC2=C(C=C1Cl)ONC2=O,SJAPSPJRTQCDNO-UHFFFAOYSA-N,10,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
2786713,"2-Amino-6-chloro-4-phenylpyridine-3,5-dicarbonitrile",254.67,C13H7ClN4,"InChI=1S/C13H7ClN4/c14-12-9(6-15)11(8-4-2-1-3-5-8)10(7-16)13(17)18-12/h1-5H,(H2,17,18)",C1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)Cl)N)C#N,MNSRKIHEJKWAMT-UHFFFAOYSA-N,3,3.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
2790920,"Methyl 2-amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate",267.39,C14H21NO2S,"InChI=1S/C14H21NO2S/c1-14(2,3)8-5-6-9-10(7-8)18-12(15)11(9)13(16)17-4/h8H,5-7,15H2,1-4H3",CC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OC)N,BYFPSGIBNPFZOY-UHFFFAOYSA-N,5,4.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
2794173,N-Benzylhydroxylamine,123.15,C7H9NO,"InChI=1S/C7H9NO/c9-8-6-7-4-2-1-3-5-7/h1-5,8-9H,6H2",C1=CC=C(C=C1)CNO,LVCDXCQFSONNDO-UHFFFAOYSA-N,6,1,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
2794921,(R)-Fenchone; L-(-)-Fenchone; L-Fenchone; l-Fenchone,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7?,10-/m1/s1",C[C@@]12CCC(C1)C(C2=O)(C)C,LHXDLQBQYFFVNW-OMNKOJBGSA-N,3,2.3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
2795122,N-(Chloroacetyl)glutamate,223.61,C7H10ClNO5,"InChI=1S/C7H10ClNO5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1",C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CCl,RYWXHONDNXJXKM-BYPYZUCNSA-N,4,-1.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
2797657,2-(1H-Pyrazol-3-Yl)Pyridine,145.16,C8H7N3,"InChI=1S/C8H7N3/c1-2-5-9-7(3-1)8-4-6-10-11-8/h1-6H,(H,10,11)",C1=CC=NC(=C1)C2=CC=NN2,HKEWOTUTAYJWQJ-UHFFFAOYSA-N,6,0.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
2799722,N-[2-[(2-Oxoazepan-3-yl)carbamoyl]phenyl]-1-benzothiophene-2-carboxamide,407.5,C22H21N3O3S,"InChI=1S/C22H21N3O3S/c26-20(25-17-10-5-6-12-23-21(17)27)15-8-2-3-9-16(15)24-22(28)19-13-14-7-1-4-11-18(14)29-19/h1-4,7-9,11,13,17H,5-6,10,12H2,(H,23,27)(H,24,28)(H,25,26)",C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3,TUSCYCAIGRVBMD-UHFFFAOYSA-N,9,4.2,7,2,1,4,NA,13,NA,NA,474,135,68,271,NA,881,NA,NA,5,27
2801129,4-Chloro-5-nitrophthalimide,226.57,C8H3ClN2O4,"InChI=1S/C8H3ClN2O4/c9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12/h1-2H,(H,10,12,13)",C1=C2C(=CC(=C1[N+](=O)[O-])Cl)C(=O)NC2=O,ADLVDYMTBOSDFE-UHFFFAOYSA-N,4,1.2,2,NA,NA,NA,NA,NA,NA,NA,134,NA,NA,NA,NA,NA,NA,NA,1,2
2802360,"(2S)-6-Amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid",242.2,C8H13F3N2O3,"InChI=1S/C8H13F3N2O3/c9-8(10,11)7(16)13-5(6(14)15)3-1-2-4-12/h5H,1-4,12H2,(H,13,16)(H,14,15)/t5-/m0/s1",C(CCN)C[C@@H](C(=O)O)NC(=O)C(F)(F)F,KNCHTBNNSQSLRV-YFKPBYRVSA-N,4,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
2807869,3-Amino-5-thiophen-3-ylthiophene-2-carboxamide,224.3,C9H8N2OS2,"InChI=1S/C9H8N2OS2/c10-6-3-7(5-1-2-13-4-5)14-8(6)9(11)12/h1-4H,10H2,(H2,11,12)",C1=CSC=C1C2=CC(=C(S2)C(=O)N)N,BMUACLADCKCNKZ-UHFFFAOYSA-N,9,2,2,NA,NA,NA,NA,3,NA,NA,146,NA,NA,NA,NA,219,NA,NA,2,5
2809273,"1-Piperazinecarboxamide, N-phenyl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-",365.5,C19H19N5OS,"InChI=1S/C19H19N5OS/c25-18(20-16-9-5-2-6-10-16)23-11-13-24(14-12-23)19-21-17(22-26-19)15-7-3-1-4-8-15/h1-10H,11-14H2,(H,20,25)",C1CN(CCN1C2=NC(=NS2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4,BHBOSTKQCZEAJM-UHFFFAOYSA-N,8,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
2810830,Ethyl 2-amino-6-chloro-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate,364.8,C17H17ClN2O5,"InChI=1S/C17H17ClN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3",CCOC(=O)C1=C(OC2=C(C1C(C#N)C(=O)OCC)C=C(C=C2)Cl)N,DXVKFBGVVRSOLI-UHFFFAOYSA-N,7,2.9,3,NA,NA,3,NA,3,NA,NA,200,NA,NA,200,NA,200,NA,NA,3,9
2817763,"3,5-Dithiocyanatopyridine-2,6-diamine",223.3,C7H5N5S2,"InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)",C1=C(C(=NC(=C1SC#N)N)N)SC#N,ZXOBLNBVNROVLC-UHFFFAOYSA-N,9,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,1,2
2823237,"2-[2-(4-Benzylpiperazin-1-yl)ethyl]isoindole-1,3-dione",349.4,C21H23N3O2,"InChI=1S/C21H23N3O2/c25-20-18-8-4-5-9-19(18)21(26)24(20)15-14-22-10-12-23(13-11-22)16-17-6-2-1-3-7-17/h1-9H,10-16H2",C1CN(CCN1CCN2C(=O)C3=CC=CC=C3C2=O)CC4=CC=CC=C4,SXMJMJOAPQVHCP-UHFFFAOYSA-N,6,2.2,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
2823239,"4,4-Diphenylpiperidine",237.34,C17H19N,"InChI=1S/C17H19N/c1-3-7-15(8-4-1)17(11-13-18-14-12-17)16-9-5-2-6-10-16/h1-10,18H,11-14H2",C1CNCCC1(C2=CC=CC=C2)C3=CC=CC=C3,BTVVEKSXUOEVAY-UHFFFAOYSA-N,6,3.7,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,2,3
2825578,17alpha-Methyltestosterone,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15?,16?,17?,18?,19?,20-/m0/s1",C[C@@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O,GCKMFJBGXUYNAG-BROHZWGRSA-N,4,3.4,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
2826191,Kartogenin,317.3,C20H15NO3,"InChI=1S/C20H15NO3/c22-19(17-8-4-5-9-18(17)20(23)24)21-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,21,22)(H,23,24)",C1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O,SLUINPGXGFUMLL-UHFFFAOYSA-N,8,4.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,1,2
2826530,"1H-Benz(de)isoquinoline-1,3(2H)-dione, 2-((2-hydroxyethyl)amino)-5-nitro-",301.25,C14H11N3O5,"InChI=1S/C14H11N3O5/c18-5-4-15-16-13(19)10-3-1-2-8-6-9(17(21)22)7-11(12(8)10)14(16)20/h1-3,6-7,15,18H,4-5H2",C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)NCCO)[N+](=O)[O-],SURCGQGDUADKBL-UHFFFAOYSA-N,6,1.1,1,NA,NA,1,NA,2,NA,NA,93,NA,NA,93,NA,186,NA,NA,3,4
2826713,alpha-GalCer,858.3,C50H99NO9,"InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,VQFKFAKEUMHBLV-BYSUZVQFSA-N,10,16,1,NA,1,NA,NA,4,1,NA,55,NA,55,NA,NA,221,55,NA,4,7
2826718,Caspofungin,1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-OGZDCFRISA-N,16,0.3,1,1,NA,1,NA,NA,NA,NA,50,50,NA,50,NA,NA,NA,NA,3,3
2826728,Fluoroazomycin arabinoside F-18,246.18,C8H10FN3O5,"InChI=1S/C8H10FN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4-,5-,6+,7+/m1/s1/i9-1",C1=CN(C(=N1)[N+](=O)[O-])[C@@H]2[C@H]([C@@H]([C@H](O2)C[18F])O)O,LPZSRGRDVVGMMX-FJBGPTLJSA-N,7,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
2826731,(N-Methyl-(11c))2-(4'-methylaminophenyl)-6-hydroxybenzothiazole,255.33,C14H12N2OS,"InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1",[11CH3]NC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O,ZQAQXZBSGZUUNL-BJUDXGSMSA-N,10,3.9,988,410,1,45,1,225,18,59,53781,22318,54,2450,54,12248,980,3212,8,1747
2827646,Sirtinol,394.5,C26H22N2O2,"InChI=1S/C26H22N2O2/c1-18(19-9-3-2-4-10-19)28-26(30)22-13-7-8-14-24(22)27-17-23-21-12-6-5-11-20(21)15-16-25(23)29/h2-18,29H,1H3,(H,28,30)",CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O,UXJFDYIHRJGPFS-UHFFFAOYSA-N,7,5.3,6,NA,3,7,NA,20,NA,NA,383,NA,191,446,NA,1276,NA,NA,4,36
2828334,5-(1H-Indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidazolidinone,259.329,C13H13N3OS,"InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18)",CN1C(=O)C(NC1=S)CC2=CNC3=CC=CC=C32,TXUWMXQFNYDOEZ-UHFFFAOYSA-N,9,1.9,9,2,1,10,NA,35,1,NA,527,117,59,586,NA,2050,59,NA,6,58
2829713,"4-Phenyl-3,4-dihydro-1H-benzo[h]quinolin-2-one",273.3,C19H15NO,"InChI=1S/C19H15NO/c21-18-12-17(13-6-2-1-3-7-13)16-11-10-14-8-4-5-9-15(14)19(16)20-18/h1-11,17H,12H2,(H,20,21)",C1C(C2=C(C3=CC=CC=C3C=C2)NC1=O)C4=CC=CC=C4,OGSPQWXKUXOADY-UHFFFAOYSA-N,4,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2831024,"2-[[4-(3,4-Dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]-3-(2-nitrophenyl)propanoic acid",451.3,C18H12Cl2N4O4S,"InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)",C1=CC=C(C(=C1)CC(=NNC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl)C(=O)O)[N+](=O)[O-],KFRKRECSIYXARE-UHFFFAOYSA-N,3,6.1,NA,NA,1,1,NA,3,NA,NA,NA,NA,76,76,NA,227,NA,NA,3,5
2834965,"4,6-Dimorpholin-4-yl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine",387.4,C17H21N7O4,"InChI=1S/C17H21N7O4/c25-24(26)14-3-1-13(2-4-14)18-15-19-16(22-5-9-27-10-6-22)21-17(20-15)23-7-11-28-12-8-23/h1-4H,5-12H2,(H,18,19,20,21)",C1COCCN1C2=NC(=NC(=N2)NC3=CC=C(C=C3)[N+](=O)[O-])N4CCOCC4,MSSXBKQZZINCRI-UHFFFAOYSA-N,6,1.8,1,NA,NA,1,NA,3,NA,NA,72,NA,NA,72,NA,217,NA,NA,3,5
2836187,"1-(3,6-Dibromo-carbazol-9-yl)-3-phenylamino-propan-2-ol",474.2,C21H18Br2N2O,"InChI=1S/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2",C1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O,FZHHRERIIVOATI-UHFFFAOYSA-N,6,5.7,4,NA,NA,7,NA,10,NA,NA,310,NA,NA,542,NA,775,NA,NA,3,21
2836600,"4-Nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-7-amine",332.3,C18H12N4O3,"InChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H",C1=CC=C(C=C1)C2=CC=CC=C2NC3=CC=C(C4=NON=C34)[N+](=O)[O-],KMJPYSQOCBYMCF-UHFFFAOYSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
2838378,"6-Bromo-N-(2-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine",369.3,C20H21BrN2,"InChI=1S/C20H21BrN2/c21-15-9-10-18-17(13-15)16-7-4-8-19(20(16)23-18)22-12-11-14-5-2-1-3-6-14/h1-3,5-6,9-10,13,19,22-23H,4,7-8,11-12H2",C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Br)NCCC4=CC=CC=C4,TZMBEIZTFFHEHF-UHFFFAOYSA-N,4,4.9,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,1,2
2842768,"N-(3,5-Dimethyl-1-adamantyl)formamide",207.31,C13H21NO,"InChI=1S/C13H21NO/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h9-10H,3-8H2,1-2H3,(H,14,15)",CC12CC3CC(C1)(CC(C3)(C2)NC=O)C,NYQWYYMEIBHRSB-UHFFFAOYSA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2856734,Polysulfide rubber,367.5,C23H29NO3,"InChI=1S/C23H29NO3/c25-20(17-24-15-7-2-8-16-24)18-27-23-12-6-5-11-21(23)22(26)14-13-19-9-3-1-4-10-19/h1,3-6,9-12,20,25H,2,7-8,13-18H2",C1CCN(CC1)CC(COC2=CC=CC=C2C(=O)CCC3=CC=CC=C3)O,DMYOHQBLOZMDLP-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
2863945,Nucleozin,426.9,C21H19ClN4O4,"InChI=1S/C21H19ClN4O4/c1-14-19(20(23-30-14)15-5-3-2-4-6-15)21(27)25-11-9-24(10-12-25)18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3",CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl,OWXBJAPOSQSWAO-UHFFFAOYSA-N,9,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
2871534,"2-[(9,10-Dioxoanthracen-2-yl)carbamoyl]benzoic acid",371.3,C22H13NO5,"InChI=1S/C22H13NO5/c24-19-13-5-1-2-6-14(13)20(25)18-11-12(9-10-15(18)19)23-21(26)16-7-3-4-8-17(16)22(27)28/h1-11H,(H,23,26)(H,27,28)",C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)C4=CC=CC=C4C(=O)O,JFVCBYNCBUNXMX-UHFFFAOYSA-N,6,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
2871916,"6-(1,3-Dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)hexanoic acid",394.5,C23H26N2O4,"InChI=1S/C23H26N2O4/c26-20(27)10-3-1-6-15-25-22(28)17-9-7-8-16-19(24-13-4-2-5-14-24)12-11-18(21(16)17)23(25)29/h7-9,11-12H,1-6,10,13-15H2,(H,26,27)",C1CCN(CC1)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCCCCC(=O)O,MBIOYMJZOCQPAE-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
2876391,"Octahydro-1h-pyrido[1,2-a]pyrazine",140.23,C8H16N2,"InChI=1S/C8H16N2/c1-2-5-10-6-4-9-7-8(10)3-1/h8-9H,1-7H2",C1CCN2CCNCC2C1,ONHPOXROAPYCGT-UHFFFAOYSA-N,8,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
2880983,"2-[2-Oxo-2-(2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl)ethyl]-1H-isoindole-1,3(2H)-dione",362.4,C22H22N2O3,"InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3",CC1CC(N(C2=CC=CC=C12)C(=O)CN3C(=O)C4=CC=CC=C4C3=O)(C)C,KDDHBJICVBONAX-UHFFFAOYSA-N,7,3.3,3,1,NA,NA,NA,3,NA,NA,244,81,NA,NA,NA,244,NA,NA,3,7
2882724,"Cyclopentyl 1,6-dimethyl-4-(6-nitro-1,3-benzodioxol-5-yl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate",403.4,C19H21N3O7,"InChI=1S/C19H21N3O7/c1-10-16(18(23)29-11-5-3-4-6-11)17(20-19(24)21(10)2)12-7-14-15(28-9-27-14)8-13(12)22(25)26/h7-8,11,17H,3-6,9H2,1-2H3,(H,20,24)",CC1=C(C(NC(=O)N1C)C2=CC3=C(C=C2[N+](=O)[O-])OCO3)C(=O)OC4CCCC4,GUFKDOZSNUQIAS-UHFFFAOYSA-N,6,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
2921148,"N,N,2-Trimethyl-5-nitrobenzenesulfonamide",244.27,C9H12N2O4S,"InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3",CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N(C)C,IFIUFCJFLGCQPH-UHFFFAOYSA-N,9,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,1,2
2924532,3-(5-Bromo-2-hydroxyphenyl)-3-phenylpropanoic acid,321.16,C15H13BrO3,"InChI=1S/C15H13BrO3/c16-11-6-7-14(17)13(8-11)12(9-15(18)19)10-4-2-1-3-5-10/h1-8,12,17H,9H2,(H,18,19)",C1=CC=C(C=C1)C(CC(=O)O)C2=C(C=CC(=C2)Br)O,FBEXBGDUKSAFSF-UHFFFAOYSA-N,3,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
2925306,"2-(5,6-Dichloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid",364.2,C17H11Cl2NO4,"InChI=1S/C17H11Cl2NO4/c18-12-7-10-11(8-13(12)19)16(22)20(15(10)21)14(17(23)24)6-9-4-2-1-3-5-9/h1-5,7-8,14H,6H2,(H,23,24)",C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl,MYKVEESSMOYIFU-UHFFFAOYSA-N,3,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
2927418,"4-[[5-(3,4-Dichlorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one",419.3,C19H16Cl2N4O3,"InChI=1S/C19H16Cl2N4O3/c1-8-15(18(26)24-22-8)17(16-9(2)23-25-19(16)27)14-6-5-13(28-14)10-3-4-11(20)12(21)7-10/h3-7,17H,1-2H3,(H2,22,24,26)(H2,23,25,27)",CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=C(C=C3)Cl)Cl)C4=C(NNC4=O)C,OETSMWAIDPRSGQ-UHFFFAOYSA-N,4,3.7,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
2933724,"2-[(3,5-Dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic Acid",316.2,C14H15Cl2NO3,"InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)",C1CCC(C(C1)C(=O)NC2=CC(=CC(=C2)Cl)Cl)C(=O)O,VSMUYYFJVFSVCA-UHFFFAOYSA-N,5,3.4,NA,NA,NA,3,1,2,1,NA,NA,NA,NA,246,82,164,82,NA,4,7
2940609,4-(Di(1H-indol-3-yl)methyl)phenol,338.4,C23H18N2O,"InChI=1S/C23H18N2O/c26-16-11-9-15(10-12-16)23(19-13-24-21-7-3-1-5-17(19)21)20-14-25-22-8-4-2-6-18(20)22/h1-14,23-26H",C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)O)C4=CNC5=CC=CC=C54,QCPDFNWJBQMXLI-UHFFFAOYSA-N,7,5.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
2950007,"4-[3-(4-Methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide",407.5,C22H21N3O3S,"InChI=1S/C22H21N3O3S/c1-28-19-11-7-17(8-12-19)22-15-21(16-5-3-2-4-6-16)24-25(22)18-9-13-20(14-10-18)29(23,26)27/h2-14,22H,15H2,1H3,(H2,23,26,27)",COC1=CC=C(C=C1)C2CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4,QBNZBMVRFYREHK-UHFFFAOYSA-N,8,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
2983950,"Benzyl 7-(4-hydroxy-3-methoxyphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate",393.4,C20H19N5O4,"InChI=1S/C20H19N5O4/c1-12-17(19(27)29-11-13-6-4-3-5-7-13)18(25-20(21-12)22-23-24-25)14-8-9-15(26)16(10-14)28-2/h3-10,18,26H,11H2,1-2H3,(H,21,22,24)",CC1=C(C(N2C(=NN=N2)N1)C3=CC(=C(C=C3)O)OC)C(=O)OCC4=CC=CC=C4,BASOZMOVDGNDQF-UHFFFAOYSA-N,5,2.7,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
2987927,Monastrol,292.36,C14H16N2O3S,"InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)",CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C,LOBCDGHHHHGHFA-UHFFFAOYSA-N,9,1.6,2,NA,NA,NA,NA,1,NA,NA,142,NA,NA,NA,NA,71,NA,NA,2,3
2999413,Zeranol,322.4,C18H26O5,"InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1",C[C@H]1CCC[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O,DWTTZBARDOXEAM-GXTWGEPZSA-N,15,4.3,3,NA,NA,NA,NA,1,NA,NA,204,NA,NA,NA,NA,68,NA,NA,2,4
3000226,Fusidic acid,516.7,C31H48O6,"InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1",C[C@H]1[C@@H]2CC[C@]3([C@H]([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)O)C,IECPWNUMDGFDKC-MZJAQBGESA-N,14,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,1,1
3000320,"Indolo[2,3-a]quinolizine-2-acetic acid, 3-ethenyl-1,2,3,4,6,7,12,12b-octahydro-alpha-(methoxymethylene)-, methyl ester, (alphaE,2S,3R,12bS)-",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20-/m0/s1",CO/C=C(/[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)\\C(=O)OC,TZUGIFAYWNNSAO-CPHCKLLXSA-N,4,3.2,3,3,NA,2,NA,2,NA,NA,244,244,NA,162,NA,162,NA,NA,4,10
3000322,Hyoscine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1",CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-USLFZFAMSA-N,15,0.9,837,305,12,70,7,249,31,6,38074,13874,546,3184,318,11327,1410,273,8,1517
3000415,"5-Oxo-5-phenyl-5$l^{6}-thia-2,4-diazabicyclo[4.4.0]deca-1(10),4,6,8-tetraene-3-thione",274.4,C13H10N2OS2,"InChI=1S/C13H10N2OS2/c16-18(10-6-2-1-3-7-10)12-9-5-4-8-11(12)14-13(17)15-18/h1-9H,(H,14,15,16,17)",C1=CC=C(C=C1)S2(=NC(=S)NC3=CC=CC=C32)=O,JUIVJWBDXPKTJB-UHFFFAOYSA-N,7,3.4,1,NA,NA,3,NA,2,1,1,83,NA,NA,248,NA,165,83,83,5,8
3000448,Glucothiose,196.22,C6H12O5S,"InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2-,3-,4+,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)S)O)O)O)O,JUSMHIGDXPKSID-GASJEMHNSA-N,3,-1.6,1,NA,NA,NA,NA,3,1,NA,61,NA,NA,NA,NA,183,61,NA,3,5
3000469,Artemotil,312.4,C17H28O5,"InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1",CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C,NLYNIRQVMRLPIQ-XQLAAWPRSA-N,9,3.4,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
3000506,"(R)-[2,8-Bis(trifluoromethyl)-4-quinolyl]-[(2R)-2-piperidyl]methanol",378.31,C17H16F6N2O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m1/s1",C1CCN[C@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,XEEQGYMUWCZPDN-IUODEOHRSA-N,14,3.6,2,5,NA,2,NA,7,2,NA,101,252,NA,101,NA,353,101,NA,5,18
3000516,(+)-Threo-Mefloquine,378.31,C17H16F6N2O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15-/m0/s1",C1CCN[C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,XEEQGYMUWCZPDN-WFASDCNBSA-N,13,3.6,2,5,NA,2,NA,7,2,NA,101,252,NA,101,NA,353,101,NA,5,18
3000518,"(3R,5As,6R,8aS,9R,10S,12R,12aR)-Decahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-ISOSDAIHSA-N,9,2.5,4,NA,2,1,NA,7,NA,NA,219,NA,109,55,NA,383,NA,NA,4,14
3000540,Lincomycin,406.5,C18H34N2O6S,"InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O,OJMMVQQUTAEWLP-KIDUDLJLSA-N,14,0.2,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,NA,1,1
3000605,Ethylenebisdithiocarbamic acid,212.4,C4H8N2S4,"InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)",C(CNC(=S)S)NC(=S)S,AWYFNIZYMPNGAI-UHFFFAOYSA-N,12,1.2,4,2,1,110,2,61,21,NA,261,130,65,7169,130,3976,1369,NA,7,201
3000627,"(2R)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-VVEPWVCASA-N,7,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
3000634,Mitrinermine,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-",CCC1CN2CCC3(C2CC1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-SSZFMOIBSA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,996,213,NA,427,NA,569,NA,NA,4,31
3000706,Valinomycin,1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1",C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-DNDCDFAISA-N,14,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
3000715,Thiopental,242.34,C11H18N2O2S,"InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)",CCCC(C)C1(C(=O)NC(=S)NC1=O)CC,IUJDSEJGGMCXSG-UHFFFAOYSA-N,14,2.9,9,6,3,3,NA,10,3,NA,419,279,169,140,NA,465,140,NA,6,34
3001028,Estrone sulfate,350.4,C18H22O5S,"InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O,JKKFKPJIXZFSSB-CBZIJGRNSA-N,13,2.5,30,11,1,3,NA,15,1,NA,1534,562,62,153,NA,767,62,NA,6,61
3001055,Ranitidine,314.41,C13H22N4O3S,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C,VMXUWOKSQNHOCA-UKTHLTGXSA-N,15,0.3,6,3,NA,6,NA,1,NA,NA,281,141,NA,281,NA,67,NA,NA,4,16
3001497,Geraniin,952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1",C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-SVYIMCMUSA-N,8,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
3001662,Gomisin A,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1",C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3,ZWRRJEICIPUPHZ-MYODQAERSA-N,8,3.9,2,1,1,NA,NA,2,NA,NA,142,71,71,NA,NA,142,NA,NA,4,6
3001664,Schizandrin,432.5,C24H32O7,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1",C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC,YEFOAORQXAOVJQ-RZFZLAGVSA-N,8,4,13,2,1,2,NA,12,NA,NA,879,135,68,135,NA,811,NA,NA,5,30
3001686,Gomisin J,388.5,C22H28O6,"InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+",C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)O)OC)OC)OC)OC)O,PICOUNAPKDEPCA-TXEJJXNPSA-N,7,4.6,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
3001858,Metam,107.2,C2H5NS2,"InChI=1S/C2H5NS2/c1-3-2(4)5/h1H3,(H2,3,4,5)",CNC(=S)S,HYVVJDQGXFXBRZ-UHFFFAOYSA-N,8,0.7,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,172,NA,64,NA,NA,2,3
3001860,Carbamodithioic acid,93.18,CH3NS2,"InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)",C(=S)(N)S,DKVNPHBNOWQYFE-UHFFFAOYSA-N,4,0.3,7,NA,NA,14,NA,7,2,NA,425,NA,NA,849,NA,425,121,NA,4,30
3002102,CID 3002102,934.6,C41H26O26,"InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34?,35?,36?/m0/s1",C1C2C(C3C4[C@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,UDYKDZHZAKSYCO-KCPYMCPDSA-N,6,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
3002119,Fursultiamine,398.5,C17H26N4O3S2,"InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+",CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\\CCO)/SSCC2CCCO2)/C,JTLXCMOFVBXEKD-FOWTUZBSSA-N,11,0.6,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
3002120,Sulbutiamine,702.9,C32H46N8O6S2,"InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22+",CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\\C)/CCOC(=O)C(C)C)\\CCOC(=O)C(C)C)/C)C=O,CKHJPWQVLKHBIH-GPAWKIAZSA-N,10,2.7,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
3002190,Telithromycin,812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1",CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-PNUFFHFMSA-N,14,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
3002914,Hemanthidine,317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15+,16+,17+/m1/s1",CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2[C@H](C4=CC5=C(C=C34)OCO5)O)O,ZSTPNQLNQBRLQF-UAQFGPKRSA-N,5,0.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
3002977,Maraviroc,513.7,C29H41F2N5O,"InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1",CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,GSNHKUDZZFZSJB-HLMSNRGBSA-N,16,5.1,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,58,NA,231,NA,NA,2,5
3005532,Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate,447.6,C22H29N3O3S2,"InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)/t16-,20+/m1/s1",COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2,GKFPROVOIQKYTO-UZLBHIALSA-N,10,3.2,2,NA,NA,1,NA,2,NA,NA,139,NA,NA,69,NA,139,NA,NA,3,5
3005573,Toremifene,406,C26H28ClNO,"InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-",CN(C)CCOC1=CC=C(C=C1)/C(=C(/CCCl)\\C2=CC=CC=C2)/C3=CC=CC=C3,XFCLJVABOIYOMF-QPLCGJKRSA-N,13,7.2,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
3006315,2-((3-Aminopyridin-2-yl)methylene)hydrazinecarbothioamide,195.25,C7H9N5S,"InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)",C1=CC(=C(N=C1)C=NNC(=S)N)N,XMYKNCNAZKMVQN-UHFFFAOYSA-N,7,-0.2,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,150,NA,NA,2,3
3006531,"1,4-Diamino-2,3-dicyano-1,4-bis(o-aminophenylmercapto)butadiene",380.5,C18H16N6S2,"InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+",C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N,DVEXZJFMOKTQEZ-JYFOCSDGSA-N,9,2,77,8,4,34,NA,112,9,1,3565,370,185,1574,NA,5185,417,46,7,245
3006797,Stearoyl-L-carnitine,428.7,C25H50NO4,"InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/p+1/t23-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,FNPHNLNTJNMAEE-HSZRJFAPSA-O,5,8.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
3007984,Beauvericin,783.9,C45H57N3O9,"InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1",CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C,GYSCAQFHASJXRS-FFCOJMSVSA-N,10,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
3007987,Beauvericin E,735.9,C41H57N3O9,"InChI=1S/C41H57N3O9/c1-24(2)21-30-39(48)52-34(26(5)6)37(46)44(10)32(23-29-19-15-12-16-20-29)41(50)53-35(27(7)8)38(47)43(9)31(22-28-17-13-11-14-18-28)40(49)51-33(25(3)4)36(45)42-30/h11-20,24-27,30-35H,21-23H2,1-10H3,(H,42,45)/t30-,31-,32-,33+,34+,35+/m0/s1",CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1)C(C)C)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C,NNSMCJXCEMTDJF-DULUVLRMSA-N,4,8,2,NA,NA,NA,NA,4,NA,NA,125,NA,NA,NA,NA,251,NA,NA,2,6
3008080,"3-Phenyl-1H-quinazoline-2,4-dithione",270.4,C14H10N2S2,"InChI=1S/C14H10N2S2/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)10-6-2-1-3-7-10/h1-9H,(H,15,18)",C1=CC=C(C=C1)N2C(=S)C3=CC=CC=C3NC2=S,DJJOAJCVIYRELX-UHFFFAOYSA-N,5,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
3008318,"(1R,2R)-1-Phenyl-2-palmitoylamino-3-morpholino-1-propanol",474.7,C29H50N2O3,"InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32)/t27-,29-/m1/s1",CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O,OFBANDBMHLEMFA-XRKRLSELSA-N,5,7.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
3008867,"8,8'-Bieckol",742.5,C36H22O18,"InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H",C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C(C(=C4O)C5=C(C6=C(C=C5O)OC7=C(O6)C(=C(C=C7O)O)OC8=CC(=CC(=C8)O)O)O)O)O)O)O,FHYNTHBAMAEFJB-UHFFFAOYSA-N,7,4.6,2,NA,NA,NA,NA,2,NA,NA,172,NA,NA,NA,NA,172,NA,NA,2,4
3008868,Dieckol,742.5,C36H22O18,"InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H",C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O,DRZQFGYIIYNNEC-UHFFFAOYSA-N,7,4.9,5,NA,NA,2,NA,9,NA,NA,356,NA,NA,142,NA,640,NA,NA,3,16
3010871,"(6S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22-,23?,24?,25+,27-,28+,29?,30?/m1/s1",CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-WDDGIKRVSA-N,3,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
3010929,"(4As,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O,MIJYXULNPSFWEK-FQRDBSNUSA-N,5,7.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
3012003,Femoxetine,311.4,C20H25NO2,"InChI=1S/C20H25NO2/c1-21-13-12-20(16-6-4-3-5-7-16)17(14-21)15-23-19-10-8-18(22-2)9-11-19/h3-11,17,20H,12-15H2,1-2H3/t17-,20-/m1/s1",CN1CC[C@@H]([C@H](C1)COC2=CC=C(C=C2)OC)C3=CC=CC=C3,OJSFTALXCYKKFQ-YLJYHZDGSA-N,9,4,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
3012117,Methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylpentanoate,429.6,C23H31N3O3S,"InChI=1S/C23H31N3O3S/c1-15(2)11-21(23(28)29-3)26-22(27)19-10-9-18(25-13-17(24)14-30)12-20(19)16-7-5-4-6-8-16/h4-10,12,15,17,21,25,30H,11,13-14,24H2,1-3H3,(H,26,27)/t17-,21+/m1/s1",CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2,IENQPUVVSDIXCT-UTKZUKDTSA-N,7,3.9,2,NA,NA,NA,NA,1,NA,NA,155,NA,NA,NA,NA,77,NA,NA,2,3
3013138,Pyrrolidin-1-ylcarbamodithioic acid,162.3,C5H10N2S2,"InChI=1S/C5H10N2S2/c8-5(9)6-7-3-1-2-4-7/h1-4H2,(H2,6,8,9)",C1CCN(C1)NC(=S)S,BHMARGUMXFEJHW-UHFFFAOYSA-N,2,1.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
3013166,Demethylasterriquinone B1,506.6,C32H30N2O4,"InChI=1S/C32H30N2O4/c1-6-32(4,5)31-23(20-11-7-8-13-22(20)34-31)25-29(37)27(35)24(28(36)30(25)38)21-16-33-26-18(15-14-17(2)3)10-9-12-19(21)26/h6-14,16,33-35,38H,1,15H2,2-5H3",CC(=CCC1=C2C(=CC=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)O)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)O)C,XMGNJVXBPZAETK-UHFFFAOYSA-N,8,7.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
3013625,Glycyl-L-proline,172.18,C7H12N2O3,"InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1",C1C[C@H](N(C1)C(=O)CN)C(=O)O,KZNQNBZMBZJQJO-YFKPBYRVSA-N,8,-3.1,1,NA,NA,2,NA,5,1,NA,69,NA,NA,138,NA,345,69,NA,4,9
3013853,Isoindole,117.15,C8H7N,"InChI=1S/C8H7N/c1-2-4-8-6-9-5-7(8)3-1/h1-6,9H",C1=CC2=CNC=C2C=C1,VHMICKWLTGFITH-UHFFFAOYSA-N,6,2,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
3014752,5-Hydroxycytosine,127.1,C4H5N3O2,"InChI=1S/C4H5N3O2/c5-3-2(8)1-6-4(9)7-3/h1,8H,(H3,5,6,7,9)",C1=NC(=O)NC(=C1O)N,NLLCDONDZDHLCI-UHFFFAOYSA-N,4,-1.3,4,1,1,1,NA,6,NA,1,308,77,77,77,NA,462,NA,77,6,14
3015179,"2-Naphthalenol, 5,6,7,8-tetrahydro-3,8-dimethyl-5-(1-methylethyl)-, cis-",218.33,C15H22O,"InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3",CC1CCC(C2=C1C=C(C(=C2)C)O)C(C)C,UTBFITAKBXMXCZ-UHFFFAOYSA-N,4,4.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
3015504,2-Vinylbenzoic acid,148.16,C9H8O2,"InChI=1S/C9H8O2/c1-2-7-5-3-4-6-8(7)9(10)11/h2-6H,1H2,(H,10,11)",C=CC1=CC=CC=C1C(=O)O,XUDBVJCTLZTSDC-UHFFFAOYSA-N,4,2.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
3015569,2-Mercaptopurine,152.18,C5H4N4S,"InChI=1S/C5H4N4S/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10)",C1=NC(=S)NC2=C1NC=N2,HDBQZGJWHMCXIL-UHFFFAOYSA-N,7,0.1,1,NA,NA,NA,NA,3,NA,NA,52,NA,NA,NA,NA,157,NA,NA,2,4
3018172,Hexadecyl-N-methylpiperidinium,324.6,C22H46N,"InChI=1S/C22H46N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)21-18-16-19-22-23/h3-22H2,1-2H3/q+1",CCCCCCCCCCCCCCCC[N+]1(CCCCC1)C,BXVVYPVVDLGLPF-UHFFFAOYSA-N,5,8.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3018525,Phytantriol,330.5,C20H42O3,"InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3",CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O,CGIHFIDULQUVJG-UHFFFAOYSA-N,6,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
3018920,8-Methoxy-2-acetamidotetralin,219.28,C13H17NO2,"InChI=1S/C13H17NO2/c1-9(15)14-11-7-6-10-4-3-5-13(16-2)12(10)8-11/h3-5,11H,6-8H2,1-2H3,(H,14,15)",CC(=O)NC1CCC2=C(C1)C(=CC=C2)OC,VDJCYVYVTWEIPD-UHFFFAOYSA-N,7,1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
3024853,1-Methyl-3-phenyl-3-pyrroline,159.23,C11H13N,"InChI=1S/C11H13N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3",CN1CC=C(C1)C2=CC=CC=C2,YSXZLMAVUKNKOW-UHFFFAOYSA-N,3,1.7,NA,NA,NA,NA,NA,1,3,NA,NA,NA,NA,NA,NA,93,279,NA,2,4
3025888,Fura F,663.5,C28H23F2N3O14,"InChI=1S/C28H23F2N3O14/c29-14-1-2-15(32(9-21(34)35)10-22(36)37)26(25(14)30)45-4-3-44-18-5-13-6-19(27-31-8-20(47-27)28(42)43)46-17(13)7-16(18)33(11-23(38)39)12-24(40)41/h1-2,5-8H,3-4,9-12H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)",C1=CC(=C(C(=C1N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O)F)F,RWZJQXPUJSJONM-UHFFFAOYSA-N,4,2.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
3025961,2-Methyl-6-(phenylethynyl)pyridine,193.24,C14H11N,"InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3",CC1=NC(=CC=C1)C#CC2=CC=CC=C2,NEWKHUASLBMWRE-UHFFFAOYSA-N,10,3.3,9,1,5,63,5,31,26,2,542,76,301,3794,301,1867,1566,120,8,142
3026651,Butylcarbamic Acid,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-2-3-4-6-5(7)8/h6H,2-4H2,1H3,(H,7,8)",CCCCNC(=O)O,ZZHGIUCYKGFIPV-UHFFFAOYSA-N,2,1.1,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
3026656,Octylcarbamic Acid,173.25,C9H19NO2,"InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-8-10-9(11)12/h10H,2-8H2,1H3,(H,11,12)",CCCCCCCCNC(=O)O,SGQFQIOHTBBYFS-UHFFFAOYSA-N,2,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3028409,5-[(3-Hydroxyphenyl)methyl]oxolan-2-one,192.21,C11H12O3,"InChI=1S/C11H12O3/c12-9-3-1-2-8(6-9)7-10-4-5-11(13)14-10/h1-3,6,10,12H,4-5,7H2",C1CC(=O)OC1CC2=CC(=CC=C2)O,VYWFHBSBNKNWSB-UHFFFAOYSA-N,6,1.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
3030247,Benzyl-[2-(4-benzyl-4-methylpiperazin-4-ium-1-yl)ethyl]-diethylazanium,381.6,C25H39N3,"InChI=1S/C25H39N3/c1-4-28(5-2,23-25-14-10-7-11-15-25)21-18-26-16-19-27(3,20-17-26)22-24-12-8-6-9-13-24/h6-15H,4-5,16-23H2,1-3H3/q+2",CC[N+](CC)(CCN1CC[N+](CC1)(C)CC2=CC=CC=C2)CC3=CC=CC=C3,KKFJOYLNWBNLCS-UHFFFAOYSA-N,0,3.9,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
3030361,Triethyl-[2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)ethyl]azanium,257.459,C15H35N3,"InChI=1S/C15H35N3/c1-6-17(5)13-10-16(11-14-17)12-15-18(7-2,8-3)9-4/h6-15H2,1-5H3/q+2",CC[N+]1(CCN(CC1)CC[N+](CC)(CC)CC)C,BBMDQSYIPPYKQL-UHFFFAOYSA-N,0,1.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3031616,Pyrrolcholine,130.21,C7H16NO,"InChI=1S/C7H16NO/c1-8(6-7-9)4-2-3-5-8/h9H,2-7H2,1H3/q+1",C[N+]1(CCCC1)CCO,LDJQSBUDLXCWRU-UHFFFAOYSA-N,4,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
3032279,Prosultiamine,356.5,C15H24N4O2S2,"InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11-",CCCSS/C(=C(/C)\\N(CC1=CN=C(N=C1N)C)C=O)/CCO,UDCIYVVYDCXLSX-KAMYIIQDSA-N,10,1.1,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
3032285,Thiamylal,254.35,C12H18N2O2S,"InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)",CCCC(C)C1(C(=O)NC(=S)NC1=O)CC=C,XLOMZPUITCYLMJ-UHFFFAOYSA-N,12,3.2,NA,3,NA,1,NA,1,1,1,NA,189,NA,74,NA,63,74,63,5,7
3032313,Epigoitrin,129.18,C5H7NOS,"InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1",C=C[C@@H]1CNC(=S)O1,UZQVYLOFLQICCT-SCSAIBSYSA-N,7,1,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
3032373,Thiobutabarbital,228.31,C10H16N2O2S,"InChI=1S/C10H16N2O2S/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",CCC(C)C1(C(=O)NC(=S)NC1=O)CC,IDELNEDBPWKHGK-UHFFFAOYSA-N,7,2.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
3032407,"Estra-1,3,5,7,9-pentaene-3,17beta-diol",268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16-,17-,18-/m0/s1",C[C@]12CCC3=C([C@@H]1CC[C@@H]2O)C=CC4=C3C=CC(=C4)O,RYWZPRVUQHMJFF-BZSNNMDCSA-N,10,3.8,3,NA,NA,1,NA,5,NA,NA,249,NA,NA,83,NA,416,NA,NA,3,9
3032576,"(S)-[(2R,4R,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14+,19+,20-/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@H]4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-SMHQJORMSA-N,14,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,620,191,NA,5,106
3032608,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41+,52+,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-GTPBMHNZSA-N,0,-3.9,2,1,NA,1,NA,NA,NA,NA,120,60,NA,60,NA,NA,NA,NA,3,4
3032613,"6-Anilino-1,3,5-triazine-2,4-dithiol",236.3,C9H8N4S2,"InChI=1S/C9H8N4S2/c14-8-11-7(12-9(15)13-8)10-6-4-2-1-3-5-6/h1-5H,(H3,10,11,12,13,14,15)",C1=CC=C(C=C1)NC2=NC(=S)NC(=S)N2,MLZQBMZXBHDWJM-UHFFFAOYSA-N,4,1.7,1,NA,NA,2,NA,NA,NA,NA,70,NA,NA,141,NA,NA,NA,NA,2,3
3032732,Tributyltin,290.05,C12H27Sn,"InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3;",CCCC[Sn](CCCC)CCCC,PIILXFBHQILWPS-UHFFFAOYSA-N,13,NULL,7,NA,NA,2,NA,4,NA,NA,404,NA,NA,116,NA,231,NA,NA,3,13
3032771,S-Benzoylthiamine O-monophosphate,466.4,C19H23N4O6PS,"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-",CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\\SC(=O)C2=CC=CC=C2)/C,BTNNPSLJPBRMLZ-LGMDPLHJSA-N,9,0.5,10,4,NA,NA,NA,11,NA,NA,674,270,NA,NA,NA,742,NA,NA,3,25
3032806,"(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-Acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",477.4,C14H23NO15S,"InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O,AVJBPWGFOQAPRH-FWMKGIEWSA-N,8,-4.9,25,2,1,1,NA,16,NA,NA,1296,104,52,52,NA,829,NA,NA,5,45
3032849,5-Hydroxylysine,162.19,C6H14N2O3,"InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1",C(C[C@@H](C(=O)O)N)[C@H](CN)O,YSMODUONRAFBET-UHNVWZDZSA-N,9,-4.2,2,1,3,1,NA,3,1,NA,122,61,184,61,NA,184,61,NA,6,11
3032915,Burimamide,212.32,C9H16N4S,"InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)",CNC(=S)NCCCCC1=CN=CN1,HXRBAVXGYZUSED-UHFFFAOYSA-N,10,0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
3033053,Dezocine,245.36,C16H23NO,"InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15-,16+/m0/s1",C[C@]12CCCCC[C@H]([C@@H]1N)CC3=C2C=C(C=C3)O,VTMVHDZWSFQSQP-VBNZEHGJSA-N,13,3.7,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,1,2
3033151,Timiperone,397.5,C22H24FN3OS,"InChI=1S/C22H24FN3OS/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)",C1CN(CCC1N2C3=CC=CC=C3NC2=S)CCCC(=O)C4=CC=C(C=C4)F,YDLQKLWVKKFPII-UHFFFAOYSA-N,10,4.3,1,1,NA,NA,NA,NA,NA,NA,82,82,NA,NA,NA,NA,NA,NA,2,2
3033226,Adrafinil,289.4,C15H15NO3S,"InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)",C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO,CGNMLOKEMNBUAI-UHFFFAOYSA-N,10,1.6,2,2,NA,1,NA,1,NA,NA,164,164,NA,82,NA,82,NA,NA,4,6
3033521,"(9S)-7-[(2R,4S,5S,6S)-4-Amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19?,21+,22-,31+,32-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,KMSKQZKKOZQFFG-YHKVCKOMSA-N,6,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
3033637,Nizatidine,331.5,C12H21N5O2S2,"InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+",CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C,SGXXNSQHWDMGGP-IZZDOVSWSA-N,16,1.6,1,NA,NA,2,NA,NA,1,NA,64,NA,NA,128,NA,NA,64,NA,3,4
3033677,Altanserin,411.5,C22H22FN3O2S,"InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)",C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=S,SMYALUSCZJXWHG-UHFFFAOYSA-N,11,3.2,4,NA,NA,NA,NA,1,NA,NA,299,NA,NA,NA,NA,75,NA,NA,2,5
3033769,Raclopride,347.2,C15H20Cl2N2O3,"InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O,WAOQONBSWFLFPE-VIFPVBQESA-N,12,2.9,15,10,34,214,14,26,95,4,812,541,1840,11584,758,1407,5142,217,8,412
3033818,Dolasetron,324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?",C1[C@@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54,UKTAZPQNNNJVKR-AKJUYKBHSA-N,14,3.4,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,66,NA,75,66,NA,3,3
3033825,Levosimendan,280.28,C14H12N6O,"InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1",C[C@@H]1CC(=O)NN=C1C2=CC=C(C=C2)NN=C(C#N)C#N,WHXMKTBCFHIYNQ-SECBINFHSA-N,14,2.3,2,NA,NA,1,NA,2,NA,NA,108,NA,NA,54,NA,108,NA,NA,3,5
3033851,Ethylene bisdithiocarbamate,212.4,C4H8N2S4,"InChI=1S/C4H8N2S4/c5-3(7)9-1-2-10-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)",C(CSC(=S)N)SC(=S)N,QRNATDQRFAUDKF-UHFFFAOYSA-N,4,1.1,NA,NA,NA,4,NA,1,2,NA,NA,NA,NA,305,NA,76,153,NA,3,7
3033877,"2,3-Dihydroxypropyl octanoate",218.29,C11H22O4,"InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3",CCCCCCCC(=O)OCC(CO)O,GHBFNMLVSPCDGN-UHFFFAOYSA-N,12,2,3,NA,NA,1,NA,1,NA,NA,200,NA,NA,67,NA,67,NA,NA,3,5
3033948,Rhyncophylline,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22?/m0/s1",CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-QCJVZUPCSA-N,5,2.3,14,3,NA,6,NA,8,NA,NA,996,213,NA,427,NA,569,NA,NA,4,31
3033957,Silydianin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22?,23-,25-/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-FAWCACSYSA-N,5,0.8,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
3033963,Rocepafant,535.1,C26H23ClN6OS2,"InChI=1S/C26H23ClN6OS2/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)",CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)OC)C(=NC2)C6=CC=CC=C6Cl,WBGAFGNZNGJVNW-UHFFFAOYSA-N,7,4.6,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
3033995,"N,N'-Ethylenebis(5-(2-bromoethylthio)valeramide)",506.4,C16H30Br2N2O2S2,"InChI=1S/C16H30Br2N2O2S2/c17-7-13-23-11-3-1-5-15(21)19-9-10-20-16(22)6-2-4-12-24-14-8-18/h1-14H2,(H,19,21)(H,20,22)",C(CCSCCBr)CC(=O)NCCNC(=O)CCCCSCCBr,PNUYXAYDWHIMEC-UHFFFAOYSA-N,4,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3034010,Orlistat,495.7,C29H53NO5,"InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1",CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,AHLBNYSZXLDEJQ-FWEHEUNISA-N,16,10,4,NA,NA,NA,NA,2,NA,NA,211,NA,NA,NA,NA,105,NA,NA,2,6
3034022,Beston,770.9,C38H42N8O6S2,"InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+",CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\\C)/CCOC(=O)C3=CC=CC=C3)\\CCOC(=O)C4=CC=CC=C4)/C)C=O,IWXAZSAGYJHXPX-BCEWYCLDSA-N,7,4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
3034034,Quinine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-WZBLMQSHSA-N,17,2.9,15,6,1,10,1,25,5,NA,685,369,46,457,46,1142,228,NA,7,63
3034041,(R)-Pyrrolidin-2-ylmethanamine,100.16,C5H12N2,"InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m1/s1",C1C[C@@H](NC1)CN,AUKXFNABVHIUAC-RXMQYKEDSA-N,5,-0.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,1,2
3034047,Tropatepina,333.5,C22H23NS,"InChI=1S/C22H23NS/c1-23-17-10-11-18(23)13-16(12-17)22-19-7-3-2-6-15(19)14-24-21-9-5-4-8-20(21)22/h2-9,17-18H,10-14H2,1H3/t17-,18+",CN1[C@@H]2CC[C@H]1CC(=C3C4=CC=CC=C4CSC5=CC=CC=C53)C2,JOQKFRLFXDPXHX-HDICACEKSA-N,5,4.8,NA,NA,NA,2,NA,NA,3,NA,NA,NA,NA,169,NA,NA,254,NA,2,5
3034055,"Cyclic(L-Alanyl-2-mercapto-L-tryptophyl-4,5-dihydroxy-L-leucyl-L-valyl-erythro-3-hydroxy-D-alpha-aspartyl-L-cysteinyl-cis-4-hydroxy-L-prolyl) cyclic (2-6)-sulfide",846.9,C37H50N8O13S,"InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)",CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)O)O,KUBDTFZQCYLLGC-UHFFFAOYSA-N,5,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
3034056,Z-Val-phe-OH,398.5,C22H26N2O5,"InChI=1S/C22H26N2O5/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2,XINBRUNUJFZFGH-OALUTQOASA-N,4,2.8,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,NA,2,2
3034082,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\\7/C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-PCSMNQRKSA-N,0,-3.9,278,395,6,106,1,137,21,6,11016,15661,239,4203,40,5432,837,239,8,950
3034087,Ent-Kaur-16-en-19-oic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18+,19+,20+/m0/s1",C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@@H](C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-SHAPNJEPSA-N,6,5.4,1,NA,NA,NA,NA,1,1,NA,71,NA,NA,NA,NA,71,71,NA,3,3
3034366,"(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal",179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)N)O)O)O)O,FZHXIRIBWMQPQF-SLPGGIOYSA-N,4,-3.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,3
3034396,Mitragynine,398.5,C23H30N2O4,"InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1",CC[C@@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)NC4=C3C(=CC=C4)OC,LELBFTMXCIIKKX-QVRQZEMUSA-N,14,3.4,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
3034424,"[(1S,2R,4R)-1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl] acetate",196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12-/m1/s1",CC(=O)O[C@@H]1C[C@H]2CC[C@]1(C2(C)C)C,KGEKLUUHTZCSIP-CKYFFXLPSA-N,6,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
3034450,5-Mercapto-1H-tetrazole-1-acetic acid,160.16,C3H4N4O2S,"InChI=1S/C3H4N4O2S/c8-2(9)1-7-3(10)4-5-6-7/h1H2,(H,8,9)(H,4,6,10)",C(C(=O)O)N1C(=S)N=NN1,UOTQEHLQKASWQO-UHFFFAOYSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
3034645,3-Pyrrolidinecarboxylic acid,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)",C1CNCC1C(=O)O,JAEIBKXSIXOLOL-UHFFFAOYSA-N,5,-3.2,NA,NA,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,2,2
3034748,Anatoxin A,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10-/m1/s1",CC(=O)C1=CCC[C@@H]2CC[C@H]1N2,SGNXVBOIDPPRJJ-PSASIEDQSA-N,15,0.8,2,NA,NA,NA,NA,1,NA,NA,121,NA,NA,NA,NA,60,NA,NA,2,3
3034756,"(S,S)-Formoterol",344.4,C19H24N2O4,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m0/s1",C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O,BPZSYCZIITTYBL-ORAYPTAESA-N,14,1.8,1,NA,NA,1,NA,6,NA,NA,52,NA,NA,52,NA,311,NA,NA,3,8
3034761,"Tautomycin, Streptomyces spiroverticillatus",767,C41H66O13,"InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38-,41+/m0/s1",C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C,RFCWHQNNCOJYTR-QKIDKDKQSA-N,9,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
3034763,(2R)-2-Amino-6-[4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-5-hydroxypyridin-1-ium-1-yl]hexanoic acid,413.4,C18H29N4O7,"InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1/t12-,13+,14+/m1/s1",C1=C(C(=C(C=[N+]1CCCC[C@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N,ZAHDXEIQWWLQQL-RDBSUJKOSA-O,0,-8.3,4,NA,NA,4,NA,2,NA,NA,206,NA,NA,206,NA,103,NA,NA,3,10
3034797,"3-Amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile",220.25,C10H8N2O2S,"InChI=1S/C10H8N2O2S/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)",C1=CC(=C(C=C1C=C(C#N)C(=S)N)O)O,ZGHQGWOETPXKLY-UHFFFAOYSA-N,9,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
3034814,LY-53857 free base,384.5,C23H32N2O3,"InChI=1S/C23H32N2O3/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3/t14?,15?,17-,19-,21-/m1/s1",CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC(C)C(C)O)C4=C2C1=CC=C4,JQYLIGHHVGCTPR-LYRPIDSHSA-N,7,3.1,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
3034828,"(3R,4R,5R)-6-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,4,5-pentaol",344.31,C12H24O11,"InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4?,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O,SERLAGPUMNYUCK-BLEZHGCXSA-N,11,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
3034916,"[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5,6-Dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate",500.7,C27H48O6S,"InChI=1S/C27H48O6S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27(29)16-19(33-34(30,31)32)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32)/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O)O)C,KZNMLEOTKMWRKO-RUXQDQFYSA-N,1,6.6,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
3035014,Dpofa,369.2,C18H18Cl2O4,"InChI=1S/C18H18Cl2O4/c1-2-4-18-5-3-11(21)7-12(18)15-10(8-18)6-13(16(19)17(15)20)24-9-14(22)23/h6-7H,2-5,8-9H2,1H3,(H,22,23)/t18-/m1/s1",CCC[C@]12CCC(=O)C=C1C3=C(C(=C(C=C3C2)OCC(=O)O)Cl)Cl,ALFVAHDVPGFPIK-GOSISDBHSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3035026,Glycodeoxycholic acid,449.6,C26H43NO5,"InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1",C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,WVULKSPCQVQLCU-BUXLTGKBSA-N,12,4.3,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,NA,NA,NA,NA,NA,2,2
3035041,Thymidine glycol,276.24,C10H16N2O7,"InChI=1S/C10H16N2O7/c1-10(18)7(15)11-9(17)12(8(10)16)6-2-4(14)5(3-13)19-6/h4-6,8,13-14,16,18H,2-3H2,1H3,(H,11,15,17)/t4-,5+,6+,8?,10?/m0/s1",CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O)O)O,RKEITGVZZHXKON-SKAWGCAZSA-N,5,-2.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
3035058,(R)-1-((10-Chloro-4-oxo-3-phenyl-4H-benzo(a)quinolizin-1-yl)carbonyl)-2-pyrrolidinemethanol,432.9,C25H21ClN2O3,"InChI=1S/C25H21ClN2O3/c26-18-9-8-17-10-12-28-23(20(17)13-18)22(25(31)27-11-4-7-19(27)15-29)14-21(24(28)30)16-5-2-1-3-6-16/h1-3,5-6,8-10,12-14,19,29H,4,7,11,15H2/t19-/m1/s1",C1C[C@@H](N(C1)C(=O)C2=C3C4=C(C=CC(=C4)Cl)C=CN3C(=O)C(=C2)C5=CC=CC=C5)CO,MAHSERINKSLHDX-LJQANCHMSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
3035060,Deltorphin,955.2,C44H62N10O10S2,"InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/t30-,31+,32-,33-,34-,35-,36-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC3=CC=C(C=C3)O)N,BHSURCCZOBVHJJ-NWOHMYAQSA-N,8,-0.8,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,143,NA,NA,72,NA,2,3
3035241,Renzapride,323.82,C16H22ClN3O2,"InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)",COC1=CC(=C(C=C1C(=O)NC2CCN3CCCC2C3)Cl)N,GZSKEXSLDPEFPT-UHFFFAOYSA-N,9,2.1,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
3035320,"[(3R,4R,5R,11S,13R,16R,17R,18R)-4,13,18-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate",449.5,C27H31NO5,"InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16?,17+,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1",C[C@]12CN3[C@H]4[C@H]1C5(C3C6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8,FOIZZXKAYVIZQC-HBFXMWHYSA-N,3,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
3035406,Caspofungine,1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34?,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-QWDBRQCVSA-N,12,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
3035421,"Docosa-2,4,6,8,10-pentaenoic acid",330.5,C22H34O2,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)",CCCCCCCCCCCC=CC=CC=CC=CC=CC(=O)O,YEKFYCQGYMVFKR-UHFFFAOYSA-N,2,8.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
3035602,4-Oxo-5-phosphononorvaline,211.11,C5H10NO6P,"InChI=1S/C5H10NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h4H,1-2,6H2,(H,8,9)(H2,10,11,12)/t4-/m1/s1",C([C@H](C(=O)O)N)C(=O)CP(=O)(O)O,OLCWOBHEVRCMLO-SCSAIBSYSA-N,7,-5.5,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,179,NA,NA,179,NA,2,4
3035615,4-(2-Methoxyphenyl)-2-carboxy-3-pyrrolidineacetic acid,279.29,C14H17NO5,"InChI=1S/C14H17NO5/c1-20-11-5-3-2-4-8(11)10-7-15-13(14(18)19)9(10)6-12(16)17/h2-5,9-10,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)/t9-,10+,13-/m0/s1",COC1=CC=CC=C1[C@H]2CN[C@@H]([C@H]2CC(=O)O)C(=O)O,RPYRLXFYICBMOZ-CWSCBRNRSA-N,4,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3035619,N-(Phenylacetyl)glycylaziridine-2-carboxylate phenylmethyl ester,352.4,C20H20N2O4,"InChI=1S/C20H20N2O4/c23-18(11-15-7-3-1-4-8-15)21-12-19(24)22-13-17(22)20(25)26-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,23)/t17-,22?/m1/s1",C1[C@@H](N1C(=O)CNC(=O)CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3,NNRHJUXYZHLCOX-PLEWWHCXSA-N,4,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
3035672,4-Phenyl-1-(4-phenylbutyl)piperidine,293.4,C21H27N,"InChI=1S/C21H27N/c1-3-9-19(10-4-1)11-7-8-16-22-17-14-21(15-18-22)20-12-5-2-6-13-20/h1-6,9-10,12-13,21H,7-8,11,14-18H2",C1CN(CCC1C2=CC=CC=C2)CCCCC3=CC=CC=C3,HQGDPZPNAXRCSA-UHFFFAOYSA-N,9,5.2,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
3035711,"N,N-Diethyl-1-methylsulfinylformamide",163.24,C6H13NO2S,"InChI=1S/C6H13NO2S/c1-4-7(5-2)6(8)10(3)9/h4-5H2,1-3H3",CCN(CC)C(=O)S(=O)C,FQSRGOGWCPXJIN-UHFFFAOYSA-N,6,0,NA,NA,1,1,NA,2,NA,NA,NA,NA,83,83,NA,166,NA,NA,3,4
3035796,Sasdp,519.5,C16H17N5O9S3,"InChI=1S/C16H17N5O9S3/c17-20-19-9-1-2-10(11(22)7-9)15(25)18-4-6-32-31-5-3-14(24)30-21-13(23)8-12(16(21)26)33(27,28)29/h1-2,7,12,22H,3-6,8H2,(H,18,25)(H,27,28,29)",C1C(C(=O)N(C1=O)OC(=O)CCSSCCNC(=O)C2=C(C=C(C=C2)N=[N+]=[N-])O)S(=O)(=O)O,XKQYCEFPFNDDSJ-UHFFFAOYSA-N,4,1.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
3035817,Antibiotic K 252a,467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1",C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-SOLYNIJKSA-N,13,2.8,32,3,2,18,NA,52,4,NA,1856,174,116,1044,NA,3016,232,NA,6,111
3035842,Immepip,165.24,C9H15N3,"InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)",C1CNCCC1CC2=CN=CN2,MCNGUYXRBCIGOV-UHFFFAOYSA-N,9,0.7,2,NA,NA,4,NA,2,1,NA,152,NA,NA,304,NA,152,76,NA,4,9
3035850,Namodenoson,544.7,C18H18ClIN6O4,"InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1",CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O,IPSYPUKKXMNCNQ-PFHKOEEOSA-N,12,1.9,NA,NA,NA,1,NA,5,NA,NA,NA,NA,NA,68,NA,341,NA,NA,2,6
3035905,Thioperamide,292.4,C15H24N4S,"InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)",C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3,QKDDJDBFONZGBW-UHFFFAOYSA-N,10,2.4,4,1,NA,10,NA,7,3,NA,249,62,NA,623,NA,436,187,NA,5,25
3035942,"N-[[(2S)-1-Ethylpyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide",400.25,C16H21IN2O2,"InChI=1S/C16H21IN2O2/c1-2-19-6-3-4-13(19)10-18-16(20)14-9-12(17)8-11-5-7-21-15(11)14/h8-9,13H,2-7,10H2,1H3,(H,18,20)/t13-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=CC(=CC3=C2OCC3)I,SXAMDWYVBFWJLU-ZDUSSCGKSA-N,8,2.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
3035974,4-((2H-Tetrazol-5-yl)methyl)piperidine-2-carboxylic acid,211.22,C8H13N5O2,"InChI=1S/C8H13N5O2/c14-8(15)6-3-5(1-2-9-6)4-7-10-12-13-11-7/h5-6,9H,1-4H2,(H,14,15)(H,10,11,12,13)/t5-,6+/m0/s1",C1CN[C@H](C[C@H]1CC2=NNN=N2)C(=O)O,FAAVTENFCLADRE-NTSWFWBYSA-N,7,-2.6,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
3036056,Photo-Fenton reagent,446.4,C20H18N2O10,"InChI=1S/C20H18N2O10/c1-29-13(31-27)7-21-17(23)9-3-5-11-16-12(6-4-10(15(9)16)18(21)24)20(26)22(19(11)25)8-14(30-2)32-28/h3-6,13-14,27-28H,7-8H2,1-2H3",COC(CN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CC(OC)OO)C1=O)OO,UFXGQUPBYNXNEW-UHFFFAOYSA-N,4,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
3036148,Methoxytetrabenazine,333.5,C20H31NO3,"InChI=1S/C20H31NO3/c1-13(2)8-15-12-21-7-6-14-9-19(23-4)20(24-5)10-16(14)17(21)11-18(15)22-3/h9-10,13,15,17-18H,6-8,11-12H2,1-5H3",CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC)OC)OC,GWNKOGCQUQKSHT-UHFFFAOYSA-N,4,3.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,90,NA,179,NA,NA,2,3
3036154,alpha-Galactosylceramide,858.3,C50H99NO9,"InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42?,43-,44-,46+,47+,48+,49-,50+/m1/s1",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,VQFKFAKEUMHBLV-VDYNBUGPSA-N,4,16,NA,NA,1,NA,NA,3,1,NA,NA,NA,56,NA,NA,168,56,NA,3,5
3036156,Altinicline,186.25,C12H14N2,"InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1",CN1CCC[C@H]1C2=CN=CC(=C2)C#C,NUPUDYKEEJNZRG-LBPRGKRZSA-N,8,1.4,2,NA,NA,7,NA,1,3,NA,171,NA,NA,597,NA,85,256,NA,4,13
3036222,"(2S-(2alpha,6alpha,11R*))-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-propenyl)-2,6-methano-3-benzazocin-8-ol",257.37,C17H23NO,"InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12-,16+,17+/m1/s1",C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C)C)C=C(C=C3)O,LGQCVMYAEFTEFN-DQYPLSBCSA-N,6,2.5,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,NA,NA,2,2
3036235,Bentiamine,490.6,C26H26N4O4S,"InChI=1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-",CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\\SC(=O)C3=CC=CC=C3)/C,AZJUFRDUYTYIHV-NKFKGCMQSA-N,7,3.8,1,NA,NA,NA,NA,2,NA,NA,96,NA,NA,NA,NA,191,NA,NA,2,3
3036261,2-Amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid,240.3,C6H12N2O4S2,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1",C([C@@H](C(=O)O)N)SSCC(C(=O)O)N,LEVWYRKDKASIDU-WUCPZUCCSA-N,10,-6.3,29,3,5,35,NA,88,10,NA,1357,140,234,1638,NA,4118,468,NA,6,170
3036289,"trans-3,4-Dichloro-N-methyl-N-[2-(1-pyrrolidinyl)cyclohexyl]-benzeneacetamide",369.3,C19H26Cl2N2O,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1",CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl,VQLPLYSROCPWFF-QZTJIDSGSA-N,11,4.4,1,1,NA,3,NA,6,2,NA,60,60,NA,180,NA,360,120,NA,5,13
3036443,2-Thiouridine,260.269,C9H12N2O5S,"InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,GJTBSTBJLVYKAU-XVFCMESISA-N,8,-1.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
3036505,Ospemifene,378.9,C24H23ClO2,"InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-",C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\\C3=CC=C(C=C3)OCCO)/CCCl,LUMKNAVTFCDUIE-VHXPQNKSSA-N,12,6.5,NA,2,NA,NA,NA,2,NA,NA,NA,134,NA,NA,NA,134,NA,NA,2,4
3036645,"Benzo(10,11)chryseno(3,4-b)oxirene-7,8-diol, 8a,9a-dihydro-",300.3,C20H12O3,"InChI=1S/C20H12O3/c21-17-13-8-11-5-4-9-2-1-3-10-6-7-12(15(11)14(9)10)16(13)19-20(23-19)18(17)22/h1-8,19-22H",C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C6C(O6)C(=C5O)O)C=C2,OKMMPIIEAWVGFU-UHFFFAOYSA-N,4,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
3036703,Zosuquidar,527.6,C32H31F2N3O2,"InChI=1S/C32H31F2N3O2/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27/h1-14,21,29-31,38H,15-20H2/t21-,29-,30+,31?/m1/s1",C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47,IHOVFYSQUDPMCN-XAKVHENESA-N,12,4.9,1,NA,NA,2,NA,1,NA,NA,75,NA,NA,142,NA,75,NA,NA,3,4
3036743,Methyl D-glucopyranoside,194.18,C7H14O6,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1",COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,HOVAGTYPODGVJG-WLDMJGECSA-N,6,-2.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
3036746,Quinaglute,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H](C3CC4CCN3CC4C=C)O,LOUPRKONTZGTKE-LHFMAAMQSA-N,14,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,857,NA,619,191,NA,5,106
3036780,"(R,R)-Asenapine",285.8,C17H16ClNO,"InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m0/s1",CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24,VSWBSWWIRNCQIJ-GJZGRUSLSA-N,15,3.8,1,8,NA,4,2,2,2,NA,63,500,NA,250,125,125,125,NA,6,19
3036799,"(3E,3Ar,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one",298.29,C17H14O5,"InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14+,15-/m1/s1",CC1=C[C@H](OC1=O)O/C=C/2\\[C@H]3CC4=CC=CC=C4[C@H]3OC2=O,XHSDUVBUZOUAOQ-IMBONUEFSA-N,6,2.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
3036864,"(R)-2,3,4,5-Tetrahydro-8-chloro-3-methyl-5-phenyl-1H-3-benzazepin-7-ol",287.8,C17H18ClNO,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)Cl,GOTMKOSCLKVOGG-OAHLLOKOSA-N,9,4,20,12,20,150,8,31,63,3,1022,613,1022,7664,409,1584,3219,173,8,307
3036890,9-Mono-N'-methylnorharman,183.23,C12H11N2,"InChI=1S/C12H10N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-8H,1H3/p+1",C[N+]1=CC2=C(C=C1)C3=CC=CC=C3N2,UDHBHTHWWOQPBW-UHFFFAOYSA-O,8,3.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
3036904,Bz-Camp,433.3,C17H16N5O7P,"InChI=1S/C17H16N5O7P/c23-12-13-10(6-27-30(25,26)29-13)28-17(12)22-8-20-11-14(18-7-19-15(11)22)21-16(24)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,23H,6H2,(H,25,26)(H,18,19,21,24)/t10-,12-,13-,17-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)O)OP(=O)(O1)O,NXYCBMGKNCJXIC-CNEMSGBDSA-N,6,-1,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
3036909,beta-Cyclodextrin tetradecasulfate,2255.9,C42H70O77S14,"InChI=1S/C42H70O77S14/c43-1-8-17-24(108-122(56,57)58)31(115-129(77,78)79)38(94-8)103-19-10(3-45)96-40(33(117-131(83,84)85)26(19)110-124(62,63)64)105-21-12(5-47)98-42(35(119-133(89,90)91)28(21)112-126(68,69)70)106-22-13(6-48)97-41(34(118-132(86,87)88)29(22)113-127(71,72)73)104-20-11(4-46)95-39(32(116-130(80,81)82)27(20)111-125(65,66)67)102-18-9(2-44)93-37(30(114-128(74,75)76)25(18)109-123(59,60)61)100-16-14(7-92-120(50,51)52)99-36(101-17)23(15(16)49)107-121(53,54)55/h8-49H,1-7H2,(H,50,51,52)(H,53,54,55)(H,56",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)OS(=O)(=O)O)COS(=O)(=O)O)CO)CO)CO)CO)CO)OS(=O)(=O)O)OS(=O)(=O)O)O,AMHIJMKZPBMCKI-PKLGAXGESA-N,4,-20.4,2,NA,NA,NA,NA,NA,NA,NA,131,NA,NA,NA,NA,NA,NA,NA,1,2
3037000,Di-p-Toluoyl-L-tartaric acid,386.4,C20H18O8,"InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m1/s1",CC1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=C(C=C2)C)C(=O)O,CMIBUZBMZCBCAT-HZPDHXFCSA-N,6,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
3037043,L-(+)-Ergothioneine,230.31,C9H16N3O2S,"InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1",C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O,SSISHJJTAXXQAX-ZETCQYMHSA-O,8,-0.3,8,2,NA,1,NA,7,NA,NA,526,131,NA,66,NA,460,NA,NA,4,18
3037048,Isorhynchophylline,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1",CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-VKCGGMIFSA-N,8,2.3,13,1,NA,7,NA,6,NA,NA,960,74,NA,517,NA,443,NA,NA,4,27
3037151,Hirsuteine,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20+/m0/s1",CO/C=C(\\[C@H]1C[C@@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC,TZUGIFAYWNNSAO-AZQGJTAVSA-N,5,3.2,2,3,NA,2,NA,NA,NA,NA,167,251,NA,167,NA,NA,NA,NA,3,7
3037448,Isocorynoxeine,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1",CO/C=C(\\[C@H]1C[C@H]2[C@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC,MUVGVMUWMAGNSY-VKCGGMIFSA-N,5,2.1,4,1,NA,2,NA,2,NA,NA,329,82,NA,165,NA,165,NA,NA,4,9
3037556,Aldehydo-D-galactose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1",C([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O,GZCGUPFRVQAUEE-KCDKBNATSA-N,10,-2.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
3037576,3-Methyl-2-thioxoimidazolidin-4-one,130.169,C4H6N2OS,"InChI=1S/C4H6N2OS/c1-6-3(7)2-5-4(6)8/h2H2,1H3,(H,5,8)",CN1C(=O)CNC1=S,MEJHYNPOIFOIIU-UHFFFAOYSA-N,6,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
3037582,Galactaric acid,210.14,C6H10O8,"InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4-",[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O,DSLZVSRJTYRBFB-DUHBMQHGSA-N,12,-2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
3037730,"3-[(5Z)-2,7,18-Tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-(2-hydroxypropylamino)-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide",932.2,C48H73N11O8,"InChI=1S/C48H73N11O8/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67)/b30-19?,39-24?,42-25-",CC1=C2C(C(C(=N2)C=C3C(C(/C(=C(/C4=NC(C5C(C(C1=N5)(C)CCC(=O)NCC(C)O)CC(=O)N)(C(C4CCC(=O)N)(C)CC(=O)N)C)\\C)/N3)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N,YWEKGBYEWARIKA-QEGNUDIQSA-N,0,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
3037884,Hirsutine,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1",CC[C@H]1CN2CCC3=C([C@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)NC4=CC=CC=C34,NMLUOJBSAYAYEM-AZQGJTAVSA-N,7,3.4,2,1,NA,2,NA,1,NA,NA,158,79,NA,158,NA,79,NA,NA,4,6
3037918,Dimemorfan,255.4,C18H25N,"InChI=1S/C18H25N/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17)2/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15-,17+,18+/m1/s1",CC1=CC2=C(C[C@H]3[C@@H]4[C@]2(CCCC4)CCN3C)C=C1,KBEZZLAAKIIPFK-NJAFHUGGSA-N,7,3.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
3037934,2-[[3-Ethyl-4-oxo-5-[3-methylbenzothiazole-2(3H)-ylidene]thiazolidine]-2-ylidenemethyl]-1-ethylpyridinium,396.6,C21H22N3OS2,"InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1/b21-19+",CCN1C(=CC2=CC=CC=[N+]2CC)S/C(=C/3\\N(C4=CC=CC=C4S3)C)/C1=O,QLYHOWIZHHZGPV-XUTLUUPISA-N,0,4.3,1,NA,NA,2,NA,2,1,NA,76,NA,NA,151,NA,151,76,NA,4,6
3037997,Corynantheine,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14-,17-,20-/m0/s1",CO/C=C(\\[C@H]1C[C@H]2C3=C(CCN2C[C@@H]1C=C)C4=CC=CC=C4N3)/C(=O)OC,TZUGIFAYWNNSAO-XPOGPMDLSA-N,7,3.2,3,3,NA,2,NA,2,NA,NA,244,244,NA,162,NA,162,NA,NA,4,10
3038175,"(4R)-4-[(3R,5R,6S,10R,13R,17R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16?,17-,18?,19?,20+,21+,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-PIJIUZIXSA-N,6,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
3038495,"2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-",417.5,C26H31N3O2,"InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)",COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4C=C3,MNHDKMDLOJSCGN-UHFFFAOYSA-N,11,4.8,NA,NA,NA,3,NA,1,2,NA,NA,NA,NA,245,NA,82,163,NA,3,6
3038525,Neflamapimod,436.3,C19H9Cl2F2N3OS,InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H,C1=CC(=C(C(=C1)Cl)C2=C3C=CC(=NN3C=NC2=O)SC4=C(C=C(C=C4)F)F)Cl,VEPKQEUBKLEPRA-UHFFFAOYSA-N,10,5.1,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
3039336,Dihydrocorynantheine,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20-/m0/s1",CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)NC4=CC=CC=C34,NMLUOJBSAYAYEM-XPOGPMDLSA-N,6,3.4,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
3040588,"Benzoic acid, 3,3',3''-methylidynetris(2,5-dihydroxy-, homopolymer",472.4,C22H16O12,"InChI=1S/C22H16O12/c23-7-1-10(17(26)13(4-7)20(29)30)16(11-2-8(24)5-14(18(11)27)21(31)32)12-3-9(25)6-15(19(12)28)22(33)34/h1-6,16,23-28H,(H,29,30)(H,31,32)(H,33,34)",C1=C(C=C(C(=C1C(C2=C(C(=CC(=C2)O)C(=O)O)O)C3=C(C(=CC(=C3)O)C(=O)O)O)O)C(=O)O)O,WOABJSGEYUTPMH-UHFFFAOYSA-N,4,3.4,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
3043606,"4-(Dimethylamino)-alpha,2-dimethylphenethylamine",192.3,C12H20N2,"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3",CC1=C(C=CC(=C1)N(C)C)CC(C)N,HFQMYSHATTXRTC-UHFFFAOYSA-N,8,2.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,3,3
3044540,"4-(1,2,3,4-Tetrahydroisoquinolin-1-ylmethyl)benzene-1,2-diol",255.31,C16H17NO2,"InChI=1S/C16H17NO2/c18-15-6-5-11(10-16(15)19)9-14-13-4-2-1-3-12(13)7-8-17-14/h1-6,10,14,17-19H,7-9H2",C1CNC(C2=CC=CC=C21)CC3=CC(=C(C=C3)O)O,VWTDJIDABVMGQN-UHFFFAOYSA-N,8,2.6,NA,NA,NA,4,NA,1,5,NA,NA,NA,NA,359,NA,90,449,NA,3,10
3045227,(2S)-1-(6-Chloro-5-fluoroindol-1-yl)propan-2-amine,226.68,C11H12ClFN2,"InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3/t7-/m0/s1",C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N,XJJZQXUGLLXTHO-ZETCQYMHSA-N,9,2.2,1,NA,NA,6,NA,NA,1,NA,74,NA,NA,443,NA,NA,74,NA,3,8
3048356,(+)-Phenazocine,321.5,C22H27NO,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m1/s1",C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O,ZQHYKVKNPWDQSL-XGRCMKMKSA-N,8,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
3050408,Ponazuril,457.4,C18H14F3N3O6S,"InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)",CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F,VBUNOIXRZNJNAD-UHFFFAOYSA-N,9,3.1,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
3052762,Prucalopride,367.9,C18H26ClN3O3,"InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)",COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl,ZPMNHBXQOOVQJL-UHFFFAOYSA-N,13,2,8,NA,NA,6,NA,1,1,NA,510,NA,NA,382,NA,64,64,NA,4,16
3052774,Ranelic acid,342.28,C12H10N2O8S,"InChI=1S/C12H10N2O8S/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)",C(C1=C(SC(=C1C#N)N(CC(=O)O)CC(=O)O)C(=O)O)C(=O)O,DJSXNILVACEBLP-UHFFFAOYSA-N,8,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,1,1
3052776,Rasagiline,171.24,C12H13N,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1",C#CCN[C@@H]1CCC2=CC=CC=C12,RUOKEQAAGRXIBM-GFCCVEGCSA-N,14,1.8,77,24,4,414,4,131,75,9,4602,1435,239,24745,239,7830,4483,538,8,738
3053755,"6-Chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one",292.76,C15H17ClN2O2,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)",CN1CCC23C(C1)C(CC(=O)N2)C4=C(O3)C=CC(=C4)Cl,MJRPHRMGEKCADU-UHFFFAOYSA-N,4,1.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
3055167,Byakangelicol,316.3,C17H16O6,"InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1",CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C,ORBITTMJKIGFNH-LLVKDONJSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
3055171,Robalzotan,318.4,C18H23FN2O2,"InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)/t13-/m1/s1",C1CC(C1)N([C@@H]2CC3=C(C=CC(=C3OC2)F)C(=O)N)C4CCC4,MQTUXRKNJYPMCG-CYBMUJFWSA-N,9,2.8,5,2,NA,1,NA,3,NA,NA,396,158,NA,79,NA,238,NA,NA,4,11
3058605,beta-Yohimbine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1",COC(=O)[C@H]1[C@@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O,BLGXFZZNTVWLAY-MQPLHJKPSA-N,8,2.9,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,225,NA,NA,NA,NA,1,3
3058739,Safingol,301.5,C18H39NO2,"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m0/s1",CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O,OTKJDMGTUTTYMP-ROUUACIJSA-N,10,5.8,7,NA,1,1,NA,5,NA,NA,463,NA,66,66,NA,331,NA,NA,4,14
3059475,"(2R,3S)-3-Amino-2-hydroxy-4-phenylbutanoic acid",195.21,C10H13NO3,"InChI=1S/C10H13NO3/c11-8(9(12)10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6,11H2,(H,13,14)/t8-,9+/m0/s1",C1=CC=C(C=C1)C[C@@H]([C@H](C(=O)O)O)N,LDSJMFGYNFIFRK-DTWKUNHWSA-N,6,-2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3060519,"Resorcinol, 4-p-mentha-1,8-dien-3-yl-5-pentyl-",314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19-/m0/s1",CCCCCC1=C(C(=CC(=C1)O)O)[C@H]2C=C(CC[C@H]2C(=C)C)C,YWEZXUNAYVCODW-OALUTQOASA-N,4,6.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,1,2
3061704,"Glycine, N-[1-oxo-2-(sulfothio)propyl]-",243.3,C5H9NO6S2,"InChI=1S/C5H9NO6S2/c1-3(13-14(10,11)12)5(9)6-2-4(7)8/h3H,2H2,1H3,(H,6,9)(H,7,8)(H,10,11,12)",CC(C(=O)NCC(=O)O)SS(=O)(=O)O,HMAJPWMZGKMWSD-UHFFFAOYSA-N,1,-1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
3062316,Dasatinib,488,C22H26ClN7O2S,"InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)",CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO,ZBNZXTGUTAYRHI-UHFFFAOYSA-N,15,3.6,8,2,NA,2,NA,9,NA,NA,386,97,NA,97,NA,434,NA,NA,4,21
3064755,"(5R,8R,10R)-6-Methyl-8-(1,2,4-triazol-1-ylmethyl)ergoline",307.4,C18H21N5,"InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15?,17-/m1/s1",CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=NC=N5,AIBHLZVVPXCTKY-XURPUJGUSA-N,5,2.3,NA,NA,NA,2,1,NA,1,NA,NA,NA,NA,186,93,NA,93,NA,3,4
3064778,Hydroxyfasudil,307.37,C14H17N3O3S,"InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)",C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O,ZAVGJDAFCZAWSZ-UHFFFAOYSA-N,9,0.2,2,NA,1,NA,NA,5,NA,NA,141,NA,71,NA,NA,353,NA,NA,3,8
3070536,"Dibenz(b,h)(1,4,7)oxadiazonine, 5,6,7,8-tetrahydro-5,8-bis(3,4,5-trimethoxybenzoyl)-",614.6,C34H34N2O9,"InChI=1S/C34H34N2O9/c1-39-27-17-21(18-28(40-2)31(27)43-5)33(37)35-15-16-36(34(38)22-19-29(41-3)32(44-6)30(20-22)42-4)24-12-8-10-14-26(24)45-25-13-9-7-11-23(25)35/h7-14,17-20H,15-16H2,1-6H3",COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C3=CC=CC=C3OC4=CC=CC=C42)C(=O)C5=CC(=C(C(=C5)OC)OC)OC,YVYIIQVQWIOHJG-UHFFFAOYSA-N,4,5.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
3072326,"1,3-Dipropyl-8-(3,4-dimethoxystyr-yl)-7-methylxanthine",412.5,C22H28N4O4,"InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3",CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C=CC3=CC(=C(C=C3)OC)OC)C,UQGGPCQNHJCOPS-UHFFFAOYSA-N,4,3.6,2,NA,NA,4,NA,1,3,NA,157,NA,NA,314,NA,78,235,NA,4,10
3073763,(+)-Epibatidine,208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m1/s1",C1C[C@H]2[C@@H](C[C@@H]1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-UTLUCORTSA-N,10,2.2,43,9,NA,19,NA,23,2,5,2746,575,NA,1213,NA,1469,128,319,6,101
3073950,"7-(2-Aminoethyl)-3,4-dihydro-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid",254.31,C11H14N2O3S,"InChI=1S/C11H14N2O3S/c12-2-1-6-3-8(14)10-9(4-6)17-5-7(13-10)11(15)16/h3-4,7,13-14H,1-2,5,12H2,(H,15,16)/t7-/m0/s1",C1[C@H](NC2=C(C=C(C=C2S1)CCN)O)C(=O)O,HZALHIJVRHAZKE-ZETCQYMHSA-N,4,-1.5,NA,NA,NA,9,NA,NA,5,NA,NA,NA,NA,774,NA,NA,430,NA,2,14
3074014,"Carbamic acid, (8-(4-morpholinyl)octyl)-, 1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester, (3aS-cis)-",458.6,C26H42N4O3,"InChI=1S/C26H42N4O3/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)33-25(31)27-13-8-6-4-5-7-9-14-30-16-18-32-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)/t24-,26+/m1/s1",C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NCCCCCCCCN4CCOCC4)C)C,PLDHPJSOABLSHM-RSXGOPAZSA-N,7,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3074805,"7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine-7-carboxamide, 8,9-dihydro-5-(4-aminophenyl)-N,8-dimethyl-, (R)-",352.4,C19H20N4O3,"InChI=1S/C19H20N4O3/c1-11-7-13-8-16-17(26-10-25-16)9-15(13)18(22-23(11)19(24)21-2)12-3-5-14(20)6-4-12/h3-6,8-9,11H,7,10,20H2,1-2H3,(H,21,24)/t11-/m1/s1",C[C@@H]1CC2=CC3=C(C=C2C(=NN1C(=O)NC)C4=CC=C(C=C4)N)OCO3,SMGACXZFVXKEAX-LLVKDONJSA-N,7,2.6,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
3075612,[1-[(3-Fluoropyridin-4-yl)amino]-3-methylindol-5-yl] N-methylcarbamate,314.31,C16H15FN4O2,"InChI=1S/C16H15FN4O2/c1-10-9-21(20-14-5-6-19-8-13(14)17)15-4-3-11(7-12(10)15)23-16(22)18-2/h3-9H,1-2H3,(H,18,22)(H,19,20)",CC1=CN(C2=C1C=C(C=C2)OC(=O)NC)NC3=C(C=NC=C3)F,GUHMRCCRDRBMHO-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3075702,Tebanicline,198.65,C9H11ClN2O,"InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1",C1CN[C@H]1COC2=CN=C(C=C2)Cl,MKTAGSRKQIGEBH-SSDOTTSWSA-N,12,1.6,3,NA,NA,1,NA,3,NA,NA,228,NA,NA,76,NA,228,NA,NA,3,7
3075748,Epoxyquinomicin C,291.26,C14H13NO6,"InChI=1S/C14H13NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,11-12,16-17,19H,6H2,(H,15,20)/t11-,12+,14-/m0/s1",C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@]3([C@@H]([C@H]2O)O3)CO)O,JNDISHBDOZQLTR-SCRDCRAPSA-N,5,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3078139,Fipronil sulfone,453.1,C12H4Cl2F6N4O2S,"InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2",C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F,LGHZJDKSVUTELU-UHFFFAOYSA-N,10,4.7,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
3078519,Ucn-01,482.5,C28H26N4O4,"InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27+,28+/m1/s1",C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@@H](NC6=O)O)NC)OC,PBCZSGKMGDDXIJ-KRUBCLEUSA-N,11,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
3080593,Tert-Butoxy,73.11,C4H9O,"InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3",CC(C)(C)[O],ZLRFPQPVXRIBCQ-UHFFFAOYSA-N,4,0.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
3080620,6-Methylergoline-8beta-carboxylic acid,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)/t10-,12?,14-/m1/s1",CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O,ORBSYPFBZQJNJE-GYYYEOQOSA-N,4,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
3080644,"(3S,8R,9R,10R,12R,13R,14S,17S)-17-[(2R)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22?,23+,24-,25-,27-,28+,29-,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-OIORDRSNSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
3080725,"Cholest-5-ene, 3-(hexadecyloxy)-, (3beta)-",611.1,C43H78O,"InChI=1S/C43H78O/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32-44-37-28-30-42(5)36(33-37)24-25-38-40-27-26-39(35(4)23-21-22-34(2)3)43(40,6)31-29-41(38)42/h24,34-35,37-41H,7-23,25-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,42+,43-/m1/s1",CCCCCCCCCCCCCCCCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,UYLSRAUTYHWBOU-OMBIIZNESA-N,4,16.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
3080740,"D-Glucopyranoside, (3beta)-cholest-5-en-3-yl",548.8,C33H56O6,"InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22?,23?,24?,25?,26?,27-,28-,29+,30-,31?,32+,33-/m1/s1",C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C,FSMCJUNYLQOAIM-IDRZEVMFSA-N,3,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3080768,Glycyl-prolyl-glutamic acid,301.3,C12H19N3O6,"InChI=1S/C12H19N3O6/c13-6-9(16)15-5-1-2-8(15)11(19)14-7(12(20)21)3-4-10(17)18/h7-8H,1-6,13H2,(H,14,19)(H,17,18)(H,20,21)/t7-,8-/m0/s1",C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)O,JJGBXTYGTKWGAT-YUMQZZPRSA-N,7,-5.1,2,NA,NA,1,NA,2,1,NA,165,NA,NA,83,NA,165,83,NA,4,6
3080785,5-(4-Hydroxy-3-methoxyphenyl)-5-phenylhydantoin,298.29,C16H14N2O4,"InChI=1S/C16H14N2O4/c1-22-13-9-11(7-8-12(13)19)16(10-5-3-2-4-6-10)14(20)17-15(21)18-16/h2-9,19H,1H3,(H2,17,18,20,21)",COC1=C(C=CC(=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3)O,SVDVJBWDBYSQLO-UHFFFAOYSA-N,4,2.1,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
3080788,"1,3-Benzodioxole-5,6-diamine",152.15,C7H8N2O2,"InChI=1S/C7H8N2O2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3,8-9H2",C1OC2=C(O1)C=C(C(=C2)N)N,SNHKEQOYVVRBQO-UHFFFAOYSA-N,5,0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
3080792,(R)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetyl chloride,252.62,C10H8ClF3O2,"InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m0/s1",CO[C@@](C1=CC=CC=C1)(C(=O)Cl)C(F)(F)F,PAORVUMOXXAMPL-VIFPVBQESA-N,5,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
3080868,N-(4-Acetamidobenzoyl)-L-glutamic acid,308.29,C14H16N2O6,"InChI=1S/C14H16N2O6/c1-8(17)15-10-4-2-9(3-5-10)13(20)16-11(14(21)22)6-7-12(18)19/h2-5,11H,6-7H2,1H3,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/t11-/m0/s1",CC(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O,MGJNINDWRXYHBA-NSHDSACASA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
3080926,"1H-Imidazole, 2-(2-benzofuranyl)-4,5-dihydro-",186.21,C11H10N2O,"InChI=1S/C11H10N2O/c1-2-4-9-8(3-1)7-10(14-9)11-12-5-6-13-11/h1-4,7H,5-6H2,(H,12,13)",C1CN=C(N1)C2=CC3=CC=CC=C3O2,YTJOHEUHUVBKSB-UHFFFAOYSA-N,9,1.6,2,NA,NA,NA,NA,2,NA,NA,155,NA,NA,NA,NA,155,NA,NA,2,4
3080928,"(R-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid",368.5,C19H32N2O5,"InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m0/s1",C1CCC(CC1)[C@@H](CCN2[C@H](C(=O)NC2=O)CCCCCCC(=O)O)O,ZIDQIOZJEJFMOH-JKSUJKDBSA-N,6,2.9,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
3080962,Penicillamine-glutathione mixed disulfide,422.5,C15H26N4O8S,"InChI=1S/C15H26N4O8S/c1-15(2,11(17)14(26)27)28-6-8(12(23)18-5-10(21)22)19-9(20)4-3-7(16)13(24)25/h7-8,11H,3-6,16-17H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)(H,26,27)/t7-,8-,11-/m0/s1",CC(C)([C@H](C(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,YONJPLIBVIENNO-LAEOZQHASA-N,4,-7.1,2,1,NA,NA,NA,2,NA,NA,154,77,NA,NA,NA,154,NA,NA,3,5
3081017,N-(N-(Phenyl)butyryl-L-prolyl)pyrrolidine,314.4,C19H26N2O2,"InChI=1S/C19H26N2O2/c22-18(12-6-10-16-8-2-1-3-9-16)21-15-7-11-17(21)19(23)20-13-4-5-14-20/h1-3,8-9,17H,4-7,10-15H2/t17-/m0/s1",C1CCN(C1)C(=O)[C@@H]2CCCN2C(=O)CCCC3=CC=CC=C3,HDRSLHFTJYMQIL-KRWDZBQOSA-N,8,2.5,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
3081027,4-[2-(4-Isopropylbenzamido)ethoxy]benzoic acid,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)",CC(C)C1=CC=C(C=C1)C(=O)NCCOC2=CC=C(C=C2)C(=O)O,ODLDHXPJRGNTPC-UHFFFAOYSA-N,5,3.5,1,NA,NA,NA,NA,2,NA,NA,61,NA,NA,NA,NA,121,NA,NA,2,3
3081085,7alpha-Hydroxy-3-oxo-4-cholestenoic acid,430.6,C27H42O4,"InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1",C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C,SATGKQGFUDXGAX-MYWFJNCASA-N,7,5.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,1,2
3081150,"2,2,3,3,5,5-Hexamethyl-1-pyrrolidinyloxyl",170.27,C10H20NO,"InChI=1S/C10H20NO/c1-8(2)7-9(3,4)11(12)10(8,5)6/h7H2,1-6H3",CC1(CC(N(C1(C)C)[O])(C)C)C,XQEVRZIQWROROX-UHFFFAOYSA-N,3,2.3,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
3081186,N-(4-Pyridinyl)-1H-indol-1-amine,209.25,C13H11N3,"InChI=1S/C13H11N3/c1-2-4-13-11(3-1)7-10-16(13)15-12-5-8-14-9-6-12/h1-10H,(H,14,15)",C1=CC=C2C(=C1)C=CN2NC3=CC=NC=C3,YFXZWVUZIPQSKX-UHFFFAOYSA-N,7,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3081192,"1-Methyl-3-phenyl-1,2,3,6-tetrahydropyridine",173.25,C12H15N,"InChI=1S/C12H15N/c1-13-9-5-8-12(10-13)11-6-3-2-4-7-11/h2-8,12H,9-10H2,1H3",CN1CC=CC(C1)C2=CC=CC=C2,ILUYEHCHIBIKKF-UHFFFAOYSA-N,4,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
3081220,6-(5-Hydroxy-2-pyridylmethylamino)-9-beta-ribofuranosylpurine,374.35,C16H18N6O5,"InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)/t10-,12-,13-,16-/m1/s1",C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,IRZNDKKKFMEHTG-XNIJJKJLSA-N,4,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
3081224,4-Nitrophenyl O-beta-galactopyranosyl-(1-4)-O-(2-acetamido-2-deoxy-beta-glucopyranosyl)-(1-3)-beta-galactopyranoside,666.6,C26H38N2O18,"InChI=1S/C26H38N2O18/c1-9(32)27-15-22(44-25-21(38)19(36)16(33)12(6-29)43-25)18(35)13(7-30)42-24(15)46-26(10-2-4-11(5-3-10)28(40)41)23(39)20(37)17(34)14(8-31)45-26/h2-5,12-25,29-31,33-39H,6-8H2,1H3,(H,27,32)/t12-,13-,14-,15-,16+,17+,18-,19+,20+,21-,22-,23-,24+,25+,26+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@]2([C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C3=CC=C(C=C3)[N+](=O)[O-])CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O,PKKBZODRBKXRRW-YFJIGQAWSA-N,4,-4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3081351,"Sulfamic acid, 4-(2-((1-oxotetradecyl)amino)ethyl)phenyl ester",426.6,C22H38N2O4S,"InChI=1S/C22H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(25)24-19-18-20-14-16-21(17-15-20)28-29(23,26)27/h14-17H,2-13,18-19H2,1H3,(H,24,25)(H2,23,26,27)",CCCCCCCCCCCCCC(=O)NCCC1=CC=C(C=C1)OS(=O)(=O)N,MBODHUVGZPZRBW-UHFFFAOYSA-N,7,6.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
3081355,"(1S-Endo)-5-(4-Chloro-3-methylphenyl)-1-((4-methylphenyl)methyl)-N-(1,3,3-trimethylbicyclo(2.2.1)hept-2-yl)-1H-pyrazole-3-carboxamide",476.1,C29H34ClN3O,"InChI=1S/C29H34ClN3O/c1-18-6-8-20(9-7-18)17-33-25(21-10-11-23(30)19(2)14-21)15-24(32-33)26(34)31-27-28(3,4)22-12-13-29(27,5)16-22/h6-11,14-15,22,27H,12-13,16-17H2,1-5H3,(H,31,34)/t22-,27-,29+/m1/s1",CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C,SUGVYNSRNKFXQM-XRHWURSXSA-N,9,7.4,4,NA,3,1,NA,10,NA,NA,254,NA,190,63,NA,634,NA,NA,4,18
3081358,Rubrobramide,255.27,C12H17NO5,"InChI=1S/C12H17NO5/c1-6(2)4-11-8-12(16,9(15)13-11)7(14)5-10(3,17-8)18-11/h6,8,16H,4-5H2,1-3H3,(H,13,15)/t8-,10+,11+,12+/m0/s1",CC(C)C[C@]12[C@H]3[C@](C(=O)C[C@](O3)(O1)C)(C(=O)N2)O,DDXFYNDEHYHXPW-JTLRNRKASA-N,4,-0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3081361,Vandetanib,475.4,C22H24BrFN4O2,"InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)",CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,UHTHHESEBZOYNR-UHFFFAOYSA-N,15,4.9,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,114,NA,NA,NA,NA,1,2
3081372,Angiotensin I,1296.5,C62H89N17O14,"InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,ORWYRWWVDCYOMK-HBZPZAIKSA-N,8,-1.1,18,7,2,3,NA,8,NA,NA,866,337,96,144,NA,385,NA,NA,5,38
3081382,Dipalmitoylphosphatidylserine,736,C38H74NO10P,"InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34?,35-/m0/s1",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC,KLFKZIQAIPDJCW-HTIIIDOHSA-N,6,9.9,2,NA,NA,NA,NA,2,NA,NA,144,NA,NA,NA,NA,144,NA,NA,2,4
3081383,Glutaryl-CoA,881.6,C26H42N7O19P3S,"InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t14-,19-,20-,21+,25-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O,SYKWLIJQEHRDNH-CKRMAKSASA-N,8,-5.8,1,2,1,1,NA,4,NA,NA,72,144,72,72,NA,288,NA,NA,5,9
3081405,Phellodendrine,342.4,C20H24NO4,"InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1",C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC,RBBVPNQTBKHOEQ-KKSFZXQISA-O,5,2.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
3081416,Ascorbigen,305.28,C15H15NO6,"InChI=1S/C15H15NO6/c17-11-7-21-15(20)12(11)22-13(18)14(15,19)5-8-6-16-10-4-2-1-3-9(8)10/h1-4,6,11-12,16-17,19-20H,5,7H2/t11-,12+,14?,15-/m0/s1",C1[C@@H]([C@@H]2[C@](O1)(C(C(=O)O2)(CC3=CNC4=CC=CC=C43)O)O)O,OMSJCIOTCFHSIT-KNUOEEMSSA-N,6,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
3081457,Glycerophosphoserine,259.149,C6H14NO8P,"InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4?,5-/m0/s1",C([C@@H](C(=O)O)N)OP(=O)(O)OCC(CO)O,ZWZWYGMENQVNFU-AKGZTFGVSA-N,4,-5.9,2,1,NA,NA,NA,2,NA,NA,169,85,NA,NA,NA,169,NA,NA,3,5
3081484,CID 3081484,512.5,C23H28O13,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3",COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O,AKNILCMFRRDTEY-UHFFFAOYSA-N,6,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
3081493,2-Fluoro-2-deoxyglucose 6-phosphate,262.13,C6H12FO8P,"InChI=1S/C6H12FO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,9-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O)OP(=O)(O)O,CMLYNMGULQGGIA-SLPGGIOYSA-N,5,-3.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
3081616,"Dipyrido[3,2-a:2',3'-c]phenazine",282.3,C18H10N4,InChI=1S/C18H10N4/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16/h1-10H,C1=CC=C2C(=C1)N=C3C4=C(C5=C(C3=N2)C=CC=N5)N=CC=C4,BVQAWSJMUYMNQN-UHFFFAOYSA-N,4,3.2,1,1,1,1,NA,3,NA,NA,68,68,68,68,NA,204,NA,NA,5,7
3081730,"N,N'-(2,2'-Bipyridine-6,6'-diylbismethylene)-N,N'-(2,2'-bipyridine-6,6'-diylbismethylene)-4,4'-bis(2-aminoethylcarbamoyl)-2,2'-bipyridine-6,6'-dimethaneamine",746.9,C42H42N12O2,"InChI=1S/C42H42N12O2/c43-13-15-45-41(55)27-17-33-25-53-21-29-5-1-9-35(47-29)36-10-2-6-30(48-36)23-54(24-32-8-4-12-38(50-32)37-11-3-7-31(22-53)49-37)26-34-18-28(42(56)46-16-14-44)20-40(52-34)39(19-27)51-33/h1-12,17-20H,13-16,21-26,43-44H2,(H,45,55)(H,46,56)",C1C2=NC(=CC=C2)C3=CC=CC(=N3)CN4CC5=NC(=CC=C5)C6=CC=CC(=N6)CN1CC7=NC(=CC(=C7)C(=O)NCCN)C8=CC(=CC(=N8)C4)C(=O)NCCN,YHJVFSQJEUTTGH-UHFFFAOYSA-N,1,-0.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
3081741,2-((2-Aminoethylamino)carbonylethylphenylethylamino)-5'-N-ethylcarboxamidoadenosine,541.6,C25H35N9O5,"InChI=1S/C25H35N9O5/c1-2-28-23(38)20-18(36)19(37)24(39-20)34-13-31-17-21(27)32-25(33-22(17)34)30-11-9-15-5-3-14(4-6-15)7-8-16(35)29-12-10-26/h3-6,13,18-20,24,36-37H,2,7-12,26H2,1H3,(H,28,38)(H,29,35)(H3,27,30,32,33)/t18-,19+,20-,24+/m0/s1",CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)NCCN)N)O)O,UXUFTKZYJYGMGO-CMCWBKRRSA-N,7,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
3081771,Calixarene,937.2,C56H72O12,"InChI=1S/C56H72O12/c1-53(2,3)41-21-33-17-35-23-42(54(4,5)6)25-37(50(35)66-30-46(58)62-14)19-39-27-44(56(10,11)12)28-40(52(39)68-32-48(60)64-16)20-38-26-43(55(7,8)9)24-36(51(38)67-31-47(59)63-15)18-34(22-41)49(33)65-29-45(57)61-13/h21-28H,17-20,29-32H2,1-16H3",CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCC(=O)OC)CC4=CC(=CC(=C4OCC(=O)OC)CC5=C(C(=CC(=C5)C(C)(C)C)C2)OCC(=O)OC)C(C)(C)C)C(C)(C)C)OCC(=O)OC,VTJUKNSKBAOEHE-UHFFFAOYSA-N,4,13.9,4,NA,NA,1,NA,1,NA,NA,275,NA,NA,69,NA,69,NA,NA,3,6
3081958,"7alpha,12alpha-Dihydroxycholest-4-en-3-one",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C,UQPYXHJTHPHOMM-NIBOIBLTSA-N,7,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
3081980,"1-(4-Hydroxyphenyl)ethane-1,2-diol",154.16,C8H10O3,"InChI=1S/C8H10O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8-11H,5H2",C1=CC(=CC=C1C(CO)O)O,VYRWCSXMABWFDW-UHFFFAOYSA-N,4,-0.9,1,1,NA,1,NA,NA,NA,NA,84,84,NA,84,NA,NA,NA,NA,3,3
3082042,Angiotensin III,931.1,C46H66N12O9,"InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)N,QMMRCKSBBNJCMR-KMZPNFOHSA-N,8,-0.5,5,2,1,1,NA,2,NA,NA,327,131,65,65,NA,131,NA,NA,5,11
3082114,O-Seryl-beta-N-acetylglucosaminide,308.29,C11H20N2O8,"InChI=1S/C11H20N2O8/c1-4(15)13-7-9(17)8(16)6(2-14)21-11(7)20-3-5(12)10(18)19/h5-9,11,14,16-17H,2-3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,7+,8+,9+,11+/m0/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)N)CO)O)O,REDMNGDGDYFZRE-YRMXFSIDSA-N,3,-5.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3082127,"5-(4-Hydroxyphenyl)-3H-1,2-dithiole-3-thione",226.3,C9H6OS3,"InChI=1S/C9H6OS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5,10H",C1=CC(=CC=C1C2=CC(=S)SS2)O,IWBBKLMHAILHAR-UHFFFAOYSA-N,7,2.4,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
3082134,Cyclanoline,342.4,C20H24NO4,"InChI=1S/C20H23NO4/c1-21-7-6-13-9-19(25-3)17(22)10-14(13)16(21)8-12-4-5-18(24-2)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1/t16-,21-/m0/s1",C[N@@+]12CCC3=CC(=C(C=C3[C@@H]1CC4=C(C2)C(=C(C=C4)OC)O)O)OC,LKLWVKCEYSPQHL-KKSFZXQISA-O,4,2.6,3,1,NA,NA,NA,NA,NA,NA,263,88,NA,NA,NA,NA,NA,NA,2,4
3082449,N-Trifluoroacetylprolyl chloride,229.58,C7H7ClF3NO2,"InChI=1S/C7H7ClF3NO2/c8-5(13)4-2-1-3-12(4)6(14)7(9,10)11/h4H,1-3H2/t4-/m0/s1",C1C[C@H](N(C1)C(=O)C(F)(F)F)C(=O)Cl,NUOYJPPISCCYDH-BYPYZUCNSA-N,5,1.4,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,246,NA,NA,NA,NA,1,3
3082629,"2,4-Dihydroxyphenylacetyl-L-asparagine",282.25,C12H14N2O6,"InChI=1S/C12H14N2O6/c13-10(17)5-8(12(19)20)14-11(18)3-6-1-2-7(15)4-9(6)16/h1-2,4,8,15-16H,3,5H2,(H2,13,17)(H,14,18)(H,19,20)/t8-/m0/s1",C1=CC(=C(C=C1O)O)CC(=O)N[C@@H](CC(=O)N)C(=O)O,XWUFTPIDMLSXES-QMMMGPOBSA-N,5,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3082765,Dehydromiltirone,280.4,C19H20O2,"InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3",CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=O,FQRLDPKLRMEKLQ-UHFFFAOYSA-N,4,4.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3082861,Ginsenol,222.37,C15H26O,"InChI=1S/C15H26O/c1-12(2)10-15(16)13(3)7-5-8-14(15,4)11(12)6-9-13/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1",C[C@]12CCC[C@@]3([C@]1(CC([C@@H]3CC2)(C)C)O)C,QOXUIQMPPDIDGM-PMOUVXMZSA-N,5,4,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
3082911,Sulfoenolpyruvate,168.13,C3H4O6S,"InChI=1S/C3H4O6S/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H,6,7,8)",C=C(C(=O)O)OS(=O)(=O)O,OUSYFDXGONIFSX-UHFFFAOYSA-N,4,-0.4,2,NA,NA,1,NA,3,NA,NA,147,NA,NA,74,NA,221,NA,NA,3,6
3082976,"18-Crown-6 2,3,11,12-tetracarboxylic acid",440.35,C16H24O14,"InChI=1S/C16H24O14/c17-13(18)9-10(14(19)20)29-7-3-26-4-8-30-12(16(23)24)11(15(21)22)28-6-2-25-1-5-27-9/h9-12H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-,11-,12-/m1/s1",C1CO[C@H]([C@@H](OCCOCCO[C@H]([C@@H](OCCO1)C(=O)O)C(=O)O)C(=O)O)C(=O)O,FZERLKNAJSFDSQ-DDHJBXDOSA-N,5,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
3083020,Geneseroline,234.29,C13H18N2O2,"InChI=1S/C13H18N2O2/c1-13-6-7-14(2)17-12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3/t12-,13-/m0/s1",C[C@@]12CCN(O[C@@H]1N(C3=C2C=C(C=C3)O)C)C,OPAXVHIAQIXNAM-STQMWFEESA-N,4,2.4,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
3083126,S-(2-Ornithylamino-4-methoxy-5-(1'-methyl-4'-piperidylamino)carboxyphenyl)glutathione,682.8,C29H46N8O9S,"InChI=1S/C29H46N8O9S/c1-37-10-7-16(8-11-37)34-26(42)17-12-23(20(13-22(17)46-2)35-27(43)18(31)4-3-9-30)47-15-21(29(45)33-14-25(40)41)36-28(44)19(32)5-6-24(38)39/h12-13,16,18-19,21H,3-11,14-15,30-32H2,1-2H3,(H,33,45)(H,34,42)(H,35,43)(H,36,44)(H,38,39)(H,40,41)/t18-,19-,21-/m0/s1",CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)NC(=O)[C@H](CCCN)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N,MWWPXANGCUTKTQ-ZJOUEHCJSA-N,4,-6.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
3083424,Dipyrrin,144.17,C9H8N2,"InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H",C1=CC(=CC2=CC=CN2)N=C1,OVTCUIZCVUGJHS-UHFFFAOYSA-N,4,0.9,2,NA,NA,NA,NA,2,NA,NA,137,NA,NA,NA,NA,137,NA,NA,2,4
3083542,Ajulemic acid,400.5,C25H36O4,"InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1",CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O,YCHYFHOSGQABSW-RTBURBONSA-N,10,7,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
3083544,Arformoterol,344.4,C19H24N2O4,"InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1",C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O,BPZSYCZIITTYBL-YJYMSZOUSA-N,16,1.8,1,NA,NA,1,NA,6,NA,NA,51,NA,NA,51,NA,307,NA,NA,3,8
3083548,Noribogaine,296.4,C19H24N2O,"InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1",CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O,RAUCDOKTMDOIPF-RYRUWHOVSA-N,4,3.6,NA,NA,NA,NA,NA,1,4,NA,NA,NA,NA,NA,NA,76,304,NA,2,5
3083568,Lupane,412.7,C30H52,"InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22?,23?,24?,25?,27-,28+,29-,30-/m1/s1",CC(C)[C@H]1CC[C@]2(C1C3CCC4[C@]5(CCCC(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C,NKMDIWKRKQFYPH-DONWXUBYSA-N,4,11.5,3,NA,NA,NA,NA,2,NA,NA,196,NA,NA,NA,NA,130,NA,NA,2,5
3083575,Obtusifolin,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6,17-18H,1-2H3",CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O,NYRXUBDGDSRBGB-UHFFFAOYSA-N,6,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
3083597,Ayapin,190.15,C10H6O4,"InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2",C1OC2=C(O1)C=C3C(=C2)C=CC(=O)O3,MLQTZXHZYMNZJE-UHFFFAOYSA-N,5,1.7,1,2,NA,NA,NA,NA,NA,NA,86,172,NA,NA,NA,NA,NA,NA,2,3
3083601,Thyronamine,229.27,C14H15NO2,"InChI=1S/C14H15NO2/c15-10-9-11-1-5-13(6-2-11)17-14-7-3-12(16)4-8-14/h1-8,16H,9-10,15H2",C1=CC(=CC=C1CCN)OC2=CC=C(C=C2)O,OVUVNKDANCKDCK-UHFFFAOYSA-N,7,2.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,1,2
3083622,Apohyoscine,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16+",CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4,JJNVDCBKBUSUII-LHIUVBILSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3083655,2-(1H-Imidazol-5-yl)ethanol,112.13,C5H8N2O,"InChI=1S/C5H8N2O/c8-2-1-5-3-6-4-7-5/h3-4,8H,1-2H2,(H,6,7)",C1=C(NC=N1)CCO,HEEACTTWORLLPM-UHFFFAOYSA-N,4,-0.4,NA,1,NA,NA,NA,1,NA,NA,NA,77,NA,NA,NA,77,NA,NA,2,2
3083714,Polymyxin,1107.3,C48H82N16O14,"InChI=1S/C48H82N16O14/c1-24(2)22-34-44(73)57-28(10-16-49)38(67)56-31(13-19-52)42(71)63-36(25(3)65)46(75)54-21-15-33(41(70)55-29(11-17-50)40(69)61-35(45(74)60-34)23-27-8-6-5-7-9-27)58-39(68)30(12-18-51)59-47(76)37(26(4)66)64-43(72)32(14-20-53)62-48(77)78/h5-9,24-26,28-37,62,65-66H,10-23,49-53H2,1-4H3,(H,54,75)(H,55,70)(H,56,67)(H,57,73)(H,58,68)(H,59,76)(H,60,74)(H,61,69)(H,63,71)(H,64,72)(H,77,78)/t25-,26-,28+,29+,30+,31+,32+,33+,34+,35-,36+,37+/m1/s1",C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)O)O,WGRSQPZAOZIPGC-VVYZPAMCSA-N,7,-8,1,NA,NA,1,NA,2,NA,NA,55,NA,NA,55,NA,111,NA,NA,3,4
3083788,Sideroxylin,312.3,C18H16O5,"InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3",CC1=C(C2=C(C(=C1OC)C)OC(=CC2=O)C3=CC=C(C=C3)O)O,QJSQOGJCHBXLAH-UHFFFAOYSA-N,7,3.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
3083985,Undulatine,331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-20-11-6-13-18(17-16(11)24-17)3-4-19(13)7-9-10(18)5-12-15(14(9)21-2)23-8-22-12/h5,11,13,16-17H,3-4,6-8H2,1-2H3/t11-,13-,16+,17+,18+/m1/s1",CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H]6[C@H]1O6,XHXKHSUJQVCHTA-NWVCDLTISA-N,3,1.4,3,2,NA,NA,NA,1,NA,NA,269,179,NA,NA,NA,90,NA,NA,3,6
3084020,Dtxsid90997692,407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23-/m1/s1",CCN1C[C@]2(CC[C@@H]([C@@]34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC,RBSZCNOWHDHRFZ-CFIIAAHPSA-N,3,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
3084035,Ergotoxine,519.6,C28H33N5O5,"InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1",CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@@]2(O1)O)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C,XLMJRFCCCWFQRE-SJRQCXNHSA-N,5,1,1,1,1,NA,NA,NA,1,NA,78,78,78,NA,NA,NA,78,NA,4,4
3084050,"(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-Acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",776.6,C28H44N2O23,"InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20+,21+,22+,25-,26+,27-,28-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O,KIUKXJAPPMFGSW-DNGZLQJQSA-N,6,-7.4,18,4,1,8,NA,42,NA,NA,794,177,44,353,NA,1854,NA,NA,5,73
3084060,Asperthecin,318.23,C15H10O8,"InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2",C1=C(C(=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3O)O)O)O)O)CO,DLOLMYKOOZLTPY-UHFFFAOYSA-N,4,1.9,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
3084216,Aurasperone A,570.5,C32H26O10,"InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3",CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC,QAHRSPAZSGMZMT-UHFFFAOYSA-N,7,6.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
3084311,delta-Cadinol,222.37,C15H26O,"InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m0/s1",CC1=C[C@H]2[C@@H](CC[C@@]([C@H]2CC1)(C)O)C(C)C,LHYHMMRYTDARSZ-ZQDZILKHSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
3084313,Dihydro-beta-ergocryptine,577.7,C32H43N5O5,"InChI=1S/C32H43N5O5/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20/h7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38)/t18?,20-,22-,24-,25+,27+,31-,32+/m1/s1",CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O,SBFXHXZNBNFPHV-CROXOCCCSA-N,4,3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
3084339,Cannabichromenic acid,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)",CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O,HRHJHXJQMNWQTF-UHFFFAOYSA-N,4,6.9,NA,NA,1,1,NA,1,NA,NA,NA,NA,90,90,NA,90,NA,NA,3,3
3084395,"(2S,3S,4R,5S,6S)-2,3,4,5,6,7-Hexahydroxyheptanoic acid",226.18,C7H14O8,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6-/m0/s1",C([C@@H]([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O)O,KWMLJOLKUYYJFJ-QYESYBIKSA-N,1,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
3084398,3-Aminotyrosine,196.2,C9H12N2O3,"InChI=1S/C9H12N2O3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,10-11H2,(H,13,14)",C1=CC(=C(C=C1CC(C(=O)O)N)N)O,POGSZHUEECCEAP-UHFFFAOYSA-N,4,-3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
3084562,"Phosphonium, decyltriphenyl-",403.6,C28H36P,"InChI=1S/C28H36P/c1-2-3-4-5-6-7-8-18-25-29(26-19-12-9-13-20-26,27-21-14-10-15-22-27)28-23-16-11-17-24-28/h9-17,19-24H,2-8,18,25H2,1H3/q+1",CCCCCCCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,LUKKCEVNUJBTRF-UHFFFAOYSA-N,7,9.1,5,3,NA,NA,NA,6,NA,NA,378,227,NA,NA,NA,453,NA,NA,3,14
3084598,Trifluoromethanesulfinate,133.07,CF3O2S,"InChI=1S/CHF3O2S/c2-1(3,4)7(5)6/h(H,5,6)/p-1",C(F)(F)(F)S(=O)[O-],SFEBPWPPVGRFOA-UHFFFAOYSA-M,2,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3084708,Groenlandicine,322.3,C19H16NO4,"InChI=1S/C19H15NO4/c1-22-18-8-13-12(7-16(18)21)4-5-20-9-14-11(6-15(13)20)2-3-17-19(14)24-10-23-17/h2-3,6-9H,4-5,10H2,1H3/p+1",COC1=C(C=C2CC[N+]3=C(C2=C1)C=C4C=CC5=C(C4=C3)OCO5)O,PGIOBGCIEGZHJH-UHFFFAOYSA-O,3,3.3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
3084727,"(S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one",450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21+/m1/s1",C1C(OC2=CC(=CC(=C2C1=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-MMQMLBMASA-N,3,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
3084731,Z/E-Guggulsterone,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/t15?,17?,18?,20-,21+/m0/s1",CC=C1C(=O)CC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@]34C)C,WDXRGPWQVHZTQJ-BVEOMGIMSA-N,4,3.9,NA,1,NA,2,NA,2,NA,NA,NA,68,NA,136,NA,136,NA,NA,3,5
3084961,Oroxindin,460.4,C22H20O11,"InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1",COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O,LNOHXHDWGCMVCO-NTKSAMNMSA-N,7,1.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,69,NA,138,NA,NA,2,3
3084995,Isoschaftoside,564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O,OVMFOVNOXASTPA-VYUBKLCTSA-N,6,-2.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
3085067,"D-Homooxayohimban-16-carboxylic acid, 16,17-didehydro-3,21-epoxy-19-(beta-D-glucopyranosyloxy)-, methyl ester, (3beta,19alpha,20alpha,21beta)-",544.5,C27H32N2O10,"InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14?,17?,18-,19?,20-,21+,22-,25-,26+,27-/m0/s1",COC(=O)C1=CO[C@H](C2C1C[C@]34C5=C(CCN3CC2O4)C6=CC=CC=C6N5)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O,OVRROYYXOBYCSR-VAYLOVGLSA-N,3,-0.2,2,1,NA,NA,NA,1,NA,NA,172,86,NA,NA,NA,86,NA,NA,3,4
3085089,N(6)-Allyl-N(6)-cyclohexyladenosine,389.4,C19H27N5O4,"InChI=1S/C19H27N5O4/c1-2-8-23(12-6-4-3-5-7-12)17-14-18(21-10-20-17)24(11-22-14)19-16(27)15(26)13(9-25)28-19/h2,10-13,15-16,19,25-27H,1,3-9H2/t13-,15-,16-,19-/m1/s1",C=CCN(C1CCCCC1)C2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,JZKMIPDOAWBAHE-NVQRDWNXSA-N,4,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
3085092,Salinomycin,751,C42H70O11,"InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1",CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)O,KQXDHUJYNAXLNZ-XQSDOZFQSA-N,16,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,1,1
3085204,Gnidimacrin,774.9,C44H54O12,"InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44-/m1/s1",C[C@@H]1CCCCCC[C@H]([C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O,SSXCVTWCXHGTLK-VFZTWJSWSA-N,4,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
3085216,Di-N-Acetylneuraminosyllacto-N-tetraose,1290.1,C48H79N3O37,"InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41?,42-,43-,44-,47+,48-/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O,FCIROHDMPFOSFG-LAVSNGQLSA-N,5,-13.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
3085267,Modafinil Acid,274.3,C15H14O3S,"InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)",C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)O,QARQPIWTMBRJFX-UHFFFAOYSA-N,6,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
3085284,Nonathymulin,858.9,C33H54N12O15,"InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1",C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]1CCC(=O)N1,LIFNDDBLJFPEAN-BPSSIEEOSA-N,5,-10.9,3,1,NA,NA,NA,4,1,NA,197,66,NA,NA,NA,263,66,NA,4,9
3085362,Gigantol,274.31,C16H18O4,"InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3",COC1=C(C=C(C=C1)CCC2=CC(=CC(=C2)OC)O)O,SDXKZPQOVUDXIY-UHFFFAOYSA-N,7,2.7,3,NA,NA,1,NA,1,NA,NA,228,NA,NA,76,NA,76,NA,NA,3,5
3085416,"(1R,4S,5'S,6R,6'R,8R,12S,13S,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C,AZSNMRSAGSSBNP-VRFQAOMKSA-N,12,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
3085830,Isosilybin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,FDQAOULAVFHKBX-UHFFFAOYSA-N,8,2.4,3,NA,NA,2,NA,NA,NA,NA,244,NA,NA,162,NA,NA,NA,NA,2,5
3086007,Ginsenosides,444.7,C30H52O2,"InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1",CC(=CCCC(C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C,NLHQJXWYMZLQJY-SWIZOJJJSA-N,5,8.5,58,11,5,24,NA,62,1,NA,3150,597,272,1303,NA,3367,54,NA,6,161
3086109,"3,5-Dibromo-2-(2,4-dibromophenoxy)phenol",501.79,C12H6Br4O2,"InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H",C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)O,SNCQITRZEBFIRW-UHFFFAOYSA-N,8,5.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
3086191,D-Glucosaminide,501.5,C18H35N3O13,"InChI=1S/C18H35N3O13/c19-7-12(27)14(5(2-23)30-16(7)29)33-18-9(21)13(28)15(6(3-24)32-18)34-17-8(20)11(26)10(25)4(1-22)31-17/h4-18,22-29H,1-3,19-21H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)N)O)O)O,RQFQJYYMBWVMQG-IXDPLRRUSA-N,6,-7.6,3,NA,NA,NA,NA,1,NA,NA,197,NA,NA,NA,NA,66,NA,NA,2,4
3086401,Quinagolide,395.6,C20H33N3O3S,"InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1",CCCN1C[C@H](C[C@H]2[C@H]1CC3=C(C2)C(=CC=C3)O)NS(=O)(=O)N(CC)CC,GDFGTRDCCWFXTG-ZIFCJYIRSA-N,12,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
3086547,"4-Amino-N-[(4S,5S)-1-azabicyclo[3.3.1]nonan-4-yl]-5-chloro-2-methoxybenzamide",323.82,C16H22ClN3O2,"InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14-/m0/s1",COC1=CC(=C(C=C1C(=O)N[C@H]2CCN3CCC[C@H]2C3)Cl)N,GZSKEXSLDPEFPT-HZMBPMFUSA-N,8,2.1,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
3086559,Majucin,328.31,C15H20O8,"InChI=1S/C15H20O8/c1-6-3-7(16)15(21)12(2)5-22-11(19)14(12,20)8-4-13(6,15)9(17)10(18)23-8/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12-,13+,14-,15+/m1/s1",C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O,VXDVFPLMCHUTNP-KXGILDKWSA-N,4,-1.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
3086599,2-(4-(2-Carboxyethyl)phenethylamino)-5'-N-ethylcarboxamidoadenosine,499.5,C23H29N7O6,"InChI=1S/C23H29N7O6/c1-2-25-21(35)18-16(33)17(34)22(36-18)30-11-27-15-19(24)28-23(29-20(15)30)26-10-9-13-5-3-12(4-6-13)7-8-14(31)32/h3-6,11,16-18,22,33-34H,2,7-10H2,1H3,(H,25,35)(H,31,32)(H3,24,26,28,29)/t16-,17+,18-,22+/m0/s1",CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)NCCC4=CC=C(C=C4)CCC(=O)O)N)O)O,PAOANWZGLPPROA-RQXXJAGISA-N,10,0.5,4,2,12,36,1,31,9,NA,236,118,686,2057,59,1771,514,NA,7,95
3086637,Silybin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-DBMPWETRSA-N,9,2.4,8,NA,NA,3,NA,4,NA,NA,496,NA,NA,186,NA,248,NA,NA,3,15
3086673,Pegorgotein,175.18,C7H13NO4,"InChI=1S/C7H13NO4/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H2,8,9)",COCCOC(=O)CCC(=O)N,VJDVWBDSMDTODO-UHFFFAOYSA-N,7,-1.3,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
3086674,Ioflupane I-123,427.3,C18H23FINO2,"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1/i20-4",COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I],HXWLAJVUJSVENX-HFIFKADTSA-N,9,4,58,74,2,369,44,101,283,103,3427,4372,118,21801,2600,5967,16720,6085,8,1034
3086681,Lanepitant,559.7,C33H45N5O3,"InChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m1/s1",CC(=O)N(CC1=CC=CC=C1OC)C[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)CN4CCC(CC4)N5CCCCC5,CVXJAPZTZWLRBP-MUUNZHRXSA-N,11,4.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,2,2
3088997,"2H-1,4-Benzothiazine",149.21,C8H7NS,"InChI=1S/C8H7NS/c1-2-4-8-7(3-1)9-5-6-10-8/h1-5H,6H2",C1C=NC2=CC=CC=C2S1,FBOSKQVOIHEWAX-UHFFFAOYSA-N,4,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
3091786,CH-223191,333.4,C19H19N5O,"InChI=1S/C19H19N5O/c1-13-6-4-5-7-17(13)23-22-15-8-9-16(14(2)12-15)21-19(25)18-10-11-20-24(18)3/h4-12H,1-3H3,(H,21,25)",CC1=CC=CC=C1N=NC2=CC(=C(C=C2)NC(=O)C3=CC=NN3C)C,LKTNEXPODAWWFM-UHFFFAOYSA-N,7,3.9,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,69,NA,206,NA,NA,2,4
3101542,(E)-4-(2-(2-Ethoxyphenyl)hydrazono)-3-methyl-1-(4-phenylthiazol-2-yl)-1H-pyrazol-5(4H)-one,405.5,C21H19N5O2S,"InChI=1S/C21H19N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-13,25H,3H2,1-2H3",CCOC1=CC=CC=C1N=NC2=C(NN(C2=O)C3=NC(=CS3)C4=CC=CC=C4)C,WRLVHADVOGFZOZ-UHFFFAOYSA-N,8,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
3114900,"2-((3-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl)thio)benzoic acid",391.4,C22H17NO4S,"InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)",C1=CC=C(C(=C1)C(=O)O)SCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O,GMVZUCHUOYUMLL-UHFFFAOYSA-N,7,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
3124834,Naphthofluorescein,432.4,C28H16O5,"InChI=1S/C28H16O5/c29-17-7-9-19-15(13-17)5-11-23-25(19)32-26-20-10-8-18(30)14-16(20)6-12-24(26)28(23)22-4-2-1-3-21(22)27(31)33-28/h1-14,29-30H",C1=CC=C2C(=C1)C(=O)OC23C4=C(C5=C(C=C4)C=C(C=C5)O)OC6=C3C=CC7=C6C=CC(=C7)O,IXQIUDNVFVTQLJ-UHFFFAOYSA-N,7,5.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
3133561,12-Epinapelline,359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3",CCN1CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C,AZAZKLKDEOMJBJ-UHFFFAOYSA-N,3,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
3137736,Exo-IWR 1,409.4,C25H19N3O3,"InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)",C1C2C=CC1C3C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6,ZGSXEXBYLJIOGF-UHFFFAOYSA-N,4,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
3139604,3-Benzyl-1H-indazole,208.26,C14H12N2,"InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13(12)15-16-14/h1-9H,10H2,(H,15,16)",C1=CC=C(C=C1)CC2=C3C=CC=CC3=NN2,XSFVAQRSZSENGO-UHFFFAOYSA-N,5,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
3151896,N-Methyl-2-oxo-2H-chromene-3-carboxamide,203.19,C11H9NO3,"InChI=1S/C11H9NO3/c1-12-10(13)8-6-7-4-2-3-5-9(7)15-11(8)14/h2-6H,1H3,(H,12,13)",CNC(=O)C1=CC2=CC=CC=C2OC1=O,ROYKLNLSUGUDKI-UHFFFAOYSA-N,4,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
3152845,"3-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester",408.4,C21H20N4O5,"InChI=1S/C21H20N4O5/c1-10-16(19(26)24-22-10)18(17-11(2)23-25-20(17)27)15-8-7-14(30-15)12-5-4-6-13(9-12)21(28)29-3/h4-9,18H,1-3H3,(H2,22,24,26)(H2,23,25,27)",CC1=C(C(=O)NN1)C(C2=CC=C(O2)C3=CC(=CC=C3)C(=O)OC)C4=C(NNC4=O)C,XHCYOXYTVCQWBK-UHFFFAOYSA-N,6,2.3,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
3159664,"1-(2,3-Dihydro-benzofuran-2-ylmethyl)-piperazine",218.29,C13H18N2O,"InChI=1S/C13H18N2O/c1-2-4-13-11(3-1)9-12(16-13)10-15-7-5-14-6-8-15/h1-4,12,14H,5-10H2",C1CN(CCN1)CC2CC3=CC=CC=C3O2,DNZIVLPHTKLWQR-UHFFFAOYSA-N,8,1.4,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
3159995,N-[2-[1-[2-(4-Methylphenoxy)ethyl]-2-benzimidazolyl]ethyl]cyclohexanecarboxamide,405.5,C25H31N3O2,"InChI=1S/C25H31N3O2/c1-19-11-13-21(14-12-19)30-18-17-28-23-10-6-5-9-22(23)27-24(28)15-16-26-25(29)20-7-3-2-4-8-20/h5-6,9-14,20H,2-4,7-8,15-18H2,1H3,(H,26,29)",CC1=CC=C(C=C1)OCCN2C3=CC=CC=C3N=C2CCNC(=O)C4CCCCC4,YMBZFKXYDBFYTC-UHFFFAOYSA-N,6,5.1,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
3188315,2-Chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide,542.5,C31H25Cl2N3O2,"InChI=1S/C31H25Cl2N3O2/c1-2-6-29-35-28-16-15-24(34-30(37)25-9-3-4-10-27(25)33)18-26(28)31(38)36(29)19-20-11-13-21(14-12-20)22-7-5-8-23(32)17-22/h3-5,7-18H,2,6,19H2,1H3,(H,34,37)",CCCC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3Cl)C(=O)N1CC4=CC=C(C=C4)C5=CC(=CC=C5)Cl,FFCSFKNIGKSNHT-UHFFFAOYSA-N,5,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
3232583,"(2R,3S,5S)-3-Fluoranyl-6-(hydroxymethyl)oxane-2,4,5-triol",181.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2?,3-,4+,5?,6+/m0/s1/i7-1",C(C1[C@H](C([C@@H]([C@@H](O1)O)[18F])O)O)O,ZCXUVYAZINUVJD-AQJWJAQTSA-N,4,-1.6,232,118,14,73,3,94,43,23,11645,5923,703,3664,151,4718,2158,1154,8,600
3238952,N-[2-Chloro-5-(trifluoromethyl)phenyl]-4-(2-furanylcarbonyl)-1-piperazineacetamide,415.8,C18H17ClF3N3O3,"InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)",C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3,OXKNHBBDOIMFFQ-UHFFFAOYSA-N,7,3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,1,1
3246006,D-Mannonic acid,196.16,C6H12O7,"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5+/m1/s1",C([C@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O,RGHNJXZEOKUKBD-MBMOQRBOSA-N,8,-3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
3246152,"(2S,4S)-4-Methylglutamic acid",161.16,C6H11NO4,"InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C[C@@H](C[C@@H](C(=O)O)N)C(=O)O,KRKRAOXTGDJWNI-IMJSIDKUSA-N,7,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
3246323,O-Phospho-L-threonine,199.1,C4H10NO6P,"InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1",C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O,USRGIUJOYOXOQJ-GBXIJSLDSA-N,8,-4.7,12,NA,NA,NA,NA,3,NA,NA,757,NA,NA,NA,NA,189,NA,NA,2,15
3246390,Cambinol,360.4,C21H16N2O2S,"InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)",C1=CC=C(C=C1)C2=C(C(=O)NC(=S)N2)CC3=C(C=CC4=CC=CC=C43)O,RVNSQVIUFZVNAU-UHFFFAOYSA-N,11,4.1,2,NA,NA,2,NA,5,NA,NA,157,NA,NA,157,NA,392,NA,NA,3,9
3246540,"(1R,6S)-6-Hydroxy-5-methylidene-1-[(1R,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione",302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10+,11+,12-/m1/s1",C[C@](CO)([C@H]([C@]12C(=O)N[C@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-GMEFYDFLSA-N,6,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
3246873,"8,9-Dihydroxyicosa-5,11,14-trienoic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)",CCCCCC=CCC=CCC(C(CC=CCCCC(=O)O)O)O,DCJBINATHQHPKO-UHFFFAOYSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
3246941,N-3-Oxo-Dodecanoyl-L-Homoserine Lactone,297.39,C16H27NO4,"InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1",CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O,PHSRRHGYXQCRPU-AWEZNQCLSA-N,10,4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
3247054,7-Ketocholesterol-d7,407.7,C27H44O2,"InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D",[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H],YIKKMWSQVKJCOP-KVZGVLACSA-N,4,7.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
3247059,"24,25-Epoxy-cholesterol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1",C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C,OSENKJZWYQXHBN-XVYZBDJZSA-N,10,6.6,1,NA,NA,2,NA,2,NA,NA,78,NA,NA,157,NA,157,NA,NA,3,5
3247060,4beta-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C,CZDKQKOAHAICSF-JSAMMMMSSA-N,10,7.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
3248290,Trimethyl[5-(1-adamantylmethylamino)pentyl]aminium,293.5,C19H37N2,"InChI=1S/C19H37N2/c1-21(2,3)8-6-4-5-7-20-15-19-12-16-9-17(13-19)11-18(10-16)14-19/h16-18,20H,4-15H2,1-3H3/q+1",C[N+](C)(C)CCCCCNCC12CC3CC(C1)CC(C3)C2,IWYZMMIPAJDJBN-UHFFFAOYSA-N,5,3.8,1,NA,NA,2,NA,NA,1,NA,90,NA,NA,179,NA,NA,89,NA,3,4
3248571,4-Iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide,487.4,C18H22IN3O3S,"InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3",CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC,BDHMSYNBSBZCAF-UHFFFAOYSA-N,9,3,10,2,NA,7,NA,2,1,NA,761,152,NA,533,NA,152,76,NA,5,22
3248794,"6-[6-Aminohexyl(ethyl)amino]-2,3-dihydrophthalazine-1,4-dione",304.39,C16H24N4O2,"InChI=1S/C16H24N4O2/c1-2-20(10-6-4-3-5-9-17)12-7-8-13-14(11-12)16(22)19-18-15(13)21/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,21)(H,19,22)",CCN(CCCCCCN)C1=CC2=C(C=C1)C(=O)NNC2=O,BEADQYOTAORBKI-UHFFFAOYSA-N,6,1.4,NA,2,NA,NA,NA,3,NA,NA,NA,138,NA,NA,NA,207,NA,NA,2,5
3253739,"(2-Hydroxy-3-sulfopropyl)-dimethyl-[3-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]propyl]azanium",631.9,C32H59N2O8S,"InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1",CC(CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,GUQQBLRVXOUDTN-UHFFFAOYSA-O,1,2,4,NA,NA,NA,NA,NA,NA,NA,359,NA,NA,NA,NA,NA,NA,NA,1,4
3269787,NA3 Glycan,2006.8,C76H127N5O56,"InChI=1S/C76H127N5O56/c1-18(93)77-23(6-82)39(99)58(24(98)7-83)129-67-35(78-19(2)94)45(105)62(32(15-91)123-67)134-74-57(117)64(44(104)34(128-74)17-118-75-65(52(112)43(103)28(11-87)122-75)136-69-37(80-21(4)96)47(107)60(30(13-89)125-69)132-72-54(114)50(110)41(101)26(9-85)120-72)135-76-66(137-70-38(81-22(5)97)48(108)61(31(14-90)126-70)133-73-55(115)51(111)42(102)27(10-86)121-73)56(116)63(33(16-92)127-76)130-68-36(79-20(3)95)46(106)59(29(12-88)124-68)131-71-53(113)49(109)40(100)25(8-84)119-71/h6,23-76,83-92,98-1",CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)NC(=O)C)OC5C(C(OC(C5O)OC6C(OC(C(C6O)NC(=O)C)OC(C(CO)O)C(C(C=O)NC(=O)C)O)CO)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)O)NC(=O)C)O)CO)CO)OC1C(C(C(C(O1)CO)O)O)O)O,JGFOSCCAWJEWHH-UHFFFAOYSA-N,3,-22.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
3272524,"2,3-Dioxo-6-nitro-7-sulfamoylbenzo(f)quinoxaline",336.28,C12H8N4O6S,"InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22)",C1=CC2=C3C(=CC(=C2C(=C1)S(=O)(=O)N)[N+](=O)[O-])NC(=O)C(=O)N3,UQNAFPHGVPVTAL-UHFFFAOYSA-N,11,0.1,7,3,1,20,NA,45,9,NA,407,174,58,1162,NA,2613,523,NA,6,85
3277600,"1-(1-Methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea",286.35,C14H14N4OS,"InChI=1S/C14H14N4OS/c1-9-7-13(20-17-9)16-14(19)15-11-3-4-12-10(8-11)5-6-18(12)2/h3-8H,1-2H3,(H2,15,16,19)",CC1=NSC(=C1)NC(=O)NC2=CC3=C(C=C2)N(C=C3)C,USFUFHFQWXDVMH-UHFFFAOYSA-N,9,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
3281521,"Methyl 2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3",COC=C(C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)C(=O)OC,TZUGIFAYWNNSAO-UHFFFAOYSA-N,3,3.2,2,3,NA,2,NA,NA,NA,NA,167,251,NA,167,NA,NA,NA,NA,3,7
3283499,Pbfi-AM,1171.1,C58H62N2O24,"InChI=1S/C58H62N2O24/c1-35(61)75-31-79-55(65)39-7-9-43(45(23-39)57(67)81-33-77-37(3)63)51-25-41-27-53(69-5)47(29-49(41)83-51)59-11-15-71-19-21-73-17-13-60(14-18-74-22-20-72-16-12-59)48-30-50-42(28-54(48)70-6)26-52(84-50)44-10-8-40(56(66)80-32-76-36(2)62)24-46(44)58(68)82-34-78-38(4)64/h7-10,23-30H,11-22,31-34H2,1-6H3",CC(=O)OCOC(=O)C1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)N4CCOCCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)OC)OC)C(=O)OCOC(=O)C,AUKRBWNSOWVABU-UHFFFAOYSA-N,4,6.5,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
3294375,Picolinafen,376.3,C19H12F4N2O2,"InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)",C1=CC(=CC(=C1)OC2=CC=CC(=N2)C(=O)NC3=CC=C(C=C3)F)C(F)(F)F,CWKFPEBMTGKLKX-UHFFFAOYSA-N,9,4.9,8,12,3,3,NA,7,NA,3,458,687,172,172,NA,401,NA,172,6,36
3295461,Serine ethanolamine phosphate,228.14,C5H13N2O6P,"InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)",C(COP(=O)(O)OCC(C(=O)O)N)N,UQDJGEHQDNVPGU-UHFFFAOYSA-N,5,-7.8,3,NA,NA,2,NA,1,NA,NA,190,NA,NA,127,NA,63,NA,NA,3,6
3314739,2-Nitrophenylhydrazine,153.14,C6H7N3O2,"InChI=1S/C6H7N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4,8H,7H2",C1=CC=C(C(=C1)NN)[N+](=O)[O-],FRBUNLLUASHNDJ-UHFFFAOYSA-N,8,1.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
3323368,"2,1,3-Benzoxadiazol-5-yl(morpholin-4-yl)methanone",233.22,C11H11N3O3,"InChI=1S/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2",C1COCCN1C(=O)C2=CC3=NON=C3C=C2,KFRQROSRKSVROW-UHFFFAOYSA-N,6,0.3,3,NA,NA,NA,NA,1,NA,NA,238,NA,NA,NA,NA,79,NA,NA,2,4
3332882,Decanoyl-DL-carnitine,316.5,C17H34NO4,"InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/p+1",CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,LZOSYCMHQXPBFU-UHFFFAOYSA-O,3,3.8,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
3344190,2-Amino-3-tert-butylsulfanylpropanoic acid,177.27,C7H15NO2S,"InChI=1S/C7H15NO2S/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)",CC(C)(C)SCC(C(=O)O)N,VADVRIAPCDFQJU-UHFFFAOYSA-N,2,-1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3349565,Icos-5-enoic acid,310.5,C20H38O2,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)",CCCCCCCCCCCCCCC=CCCCC(=O)O,FPAQLJHSZVFKES-UHFFFAOYSA-N,2,8.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3364574,Fura 2-AM,1001.8,C44H47N3O24,"InChI=1S/C44H47N3O24/c1-25-7-8-32(46(16-39(53)65-20-60-26(2)48)17-40(54)66-21-61-27(3)49)35(11-25)58-9-10-59-36-12-31-13-37(43-45-15-38(71-43)44(57)69-24-64-30(6)52)70-34(31)14-33(36)47(18-41(55)67-22-62-28(4)50)19-42(56)68-23-63-29(5)51/h7-8,11-15H,9-10,16-24H2,1-6H3",CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)OCOC(=O)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,VPSRLGDRGCKUTK-UHFFFAOYSA-N,3,4.5,2,1,NA,1,NA,6,NA,NA,123,62,NA,62,NA,369,NA,NA,4,10
3372016,"N,N'-[Sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide)",524.7,C24H24N6O2S3,"InChI=1S/C24H24N6O2S3/c31-19(15-17-7-3-1-4-8-17)25-23-29-27-21(34-23)11-13-33-14-12-22-28-30-24(35-22)26-20(32)16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,25,29,31)(H,26,30,32)",C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)NC(=O)CC4=CC=CC=C4,MDJIPXYRSZHCFS-UHFFFAOYSA-N,9,4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
3378093,"(2'-Methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl)(1'-methyl-6,7-dihydrospiro[furo[2,3-f]indole-3,4'-piperidin]-5(2H)-yl)methanone",520.6,C32H32N4O3,"InChI=1S/C32H32N4O3/c1-20-16-25(30-33-21(2)39-34-30)8-9-26(20)22-4-6-23(7-5-22)31(37)36-13-10-24-17-29-27(18-28(24)36)32(19-38-29)11-14-35(3)15-12-32/h4-9,16-18H,10-15,19H2,1-3H3",CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6,ATQMRMGXINTJHV-UHFFFAOYSA-N,8,5.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
3392731,2-[(4-{2-[(4-Cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid,502.8,C29H46N2O3S,"InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)",CC(C)(C(=O)O)SC1=CC=C(C=C1)CCN(CCCCC2CCCCC2)C(=O)NC3CCCCC3,PKNYXWMTHFMHKD-UHFFFAOYSA-N,9,8,2,2,NA,NA,NA,3,NA,NA,148,148,NA,NA,NA,222,NA,NA,3,7
3408722,Nafadotride,365.5,C22H27N3O2,"InChI=1S/C22H27N3O2/c1-3-4-11-25-12-7-8-17(25)15-24-22(26)20-13-16(14-23)18-9-5-6-10-19(18)21(20)27-2/h5-6,9-10,13,17H,3-4,7-8,11-12,15H2,1-2H3,(H,24,26)",CCCCN1CCCC1CNC(=O)C2=C(C3=CC=CC=C3C(=C2)C#N)OC,IDZASIQMRGPBCQ-UHFFFAOYSA-N,10,4,NA,NA,NA,4,NA,1,1,NA,NA,NA,NA,303,NA,76,76,NA,3,6
3442853,"N-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)-10H-phenothiazine-10-carboxamide",337.4,C17H15N5OS,"InChI=1S/C17H15N5OS/c1-11-18-19-12(2)22(11)20-17(23)21-13-7-3-5-9-15(13)24-16-10-6-4-8-14(16)21/h3-10H,1-2H3,(H,20,23)",CC1=NN=C(N1NC(=O)N2C3=CC=CC=C3SC4=CC=CC=C42)C,CNBQCAMUNOITFC-UHFFFAOYSA-N,1,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3456995,"2-Methyl-N-[3-[4-methyl-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide",487.5,C25H21N5O4S,"InChI=1S/C25H21N5O4S/c1-16-6-3-4-9-21(16)24(32)26-19-8-5-7-18(14-19)23-27-28-25(29(23)2)35-15-22(31)17-10-12-20(13-11-17)30(33)34/h3-14H,15H2,1-2H3,(H,26,32)",CC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C3=NN=C(N3C)SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-],LDLLDABYRUNNKU-UHFFFAOYSA-N,2,4.4,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
3463933,"2,5-Dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide",361.2,C13H10Cl2N2O4S,"InChI=1S/C13H10Cl2N2O4S/c1-8-6-10(17(18)19)3-5-12(8)16-22(20,21)13-7-9(14)2-4-11(13)15/h2-7,16H,1H3",CC1=C(C=CC(=C1)[N+](=O)[O-])NS(=O)(=O)C2=C(C=CC(=C2)Cl)Cl,AXNUEXXEQGQWPA-UHFFFAOYSA-N,9,3.9,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
3467590,"7-Oxo-7h-Benzimidazo[2,1-A]benz[de]isoquinoline-3-Carboxylic Acid",314.3,C19H10N2O3,"InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)",C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=CC5=C(C=CC3=C54)C(=O)O,MYKOWOGZBMOVBJ-UHFFFAOYSA-N,8,3.5,2,NA,NA,1,NA,2,NA,NA,139,NA,NA,70,NA,139,NA,NA,3,5
3472316,22(R)-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3",CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O,RZPAXNJLEKLXNO-UHFFFAOYSA-N,4,7,1,NA,NA,1,1,NA,NA,NA,73,NA,NA,73,73,NA,NA,NA,3,3
3476986,Blebbistatin,292.3,C18H16N2O2,"InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3",CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O,LZAXPYOBKSJSEX-UHFFFAOYSA-N,8,2.4,1,NA,NA,1,NA,10,NA,NA,64,NA,NA,64,NA,635,NA,NA,3,12
3478439,"13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",606.8,C32H47F5O3S,"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3",CC12CCC3C(C1CCC2O)C(CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,VWUXBMIQPBEWFH-UHFFFAOYSA-N,7,9.2,22,2,NA,8,NA,31,1,NA,1190,108,NA,433,NA,1677,54,NA,5,64
3482908,Lactucopicrin,410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3",CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO,UMVSOHBRAQTGQI-UHFFFAOYSA-N,5,1.1,2,2,NA,NA,NA,2,NA,NA,167,167,NA,NA,NA,167,NA,NA,3,6
3495594,"(3,4-Dihydroxy-5-nitrophenyl)(2-fluorophenyl)methanone",277.2,C13H8FNO5,"InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H",C1=CC=C(C(=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])F,RQPAUNZYTYHKHA-UHFFFAOYSA-N,10,3,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,243,NA,81,NA,NA,2,4
3505109,4-Nitrocatechol,155.11,C6H5NO4,"InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H",C1=CC(=C(C=C1[N+](=O)[O-])O)O,XJNPNXSISMKQEX-UHFFFAOYSA-N,11,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
3510570,"Bis[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate",977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3",CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O,SEBIKDIMAPSUBY-UHFFFAOYSA-N,11,-2.5,42,6,1,19,NA,43,4,NA,2476,354,59,1120,NA,2535,236,NA,6,115
3512643,Agnoside,466.4,C22H26O11,"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2",C1=COC(C2C1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O,GLACGTLACKLUJX-UHFFFAOYSA-N,6,-1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
3512644,"[2-[(4-Ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate",586.5,C29H30O13,"InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2",C=CC1C2CCOC(=O)C2=COC1OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O,DBOVHQOUSDWAPQ-UHFFFAOYSA-N,2,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
3515873,"Methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3",COC(=O)C1=COC(C2C1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O,IBFYXTRXDNAPMM-UHFFFAOYSA-N,6,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
3517936,2-Phenylbenzofuran,194.23,C14H10O,InChI=1S/C14H10O/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10H,C1=CC=C(C=C1)C2=CC3=CC=CC=C3O2,HXMZLDUBSSPQIB-UHFFFAOYSA-N,8,4,1,1,NA,NA,NA,1,NA,NA,87,87,NA,NA,NA,87,NA,NA,3,3
3522273,"4-[(2,5-Dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide",449.6,C28H39N3O2,"InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3",CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3CC(N(CC3C)CC=C)C,KQWVAUSXZDRQPZ-UHFFFAOYSA-N,6,4.9,NA,NA,1,2,1,NA,NA,NA,NA,NA,69,137,69,NA,NA,NA,3,4
3522991,"n,n-Dimethyl-4-(pyrimidin-2-yl)piperazine-1-sulfonamide",271.34,C10H17N5O2S,"InChI=1S/C10H17N5O2S/c1-13(2)18(16,17)15-8-6-14(7-9-15)10-11-4-3-5-12-10/h3-5H,6-9H2,1-2H3",CN(C)S(=O)(=O)N1CCN(CC1)C2=NC=CC=N2,IMNYTTPYTYHSJH-UHFFFAOYSA-N,3,-0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3542481,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one",580.5,C26H28O15,"InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2",C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O,XBGYTZHKGMCEGE-UHFFFAOYSA-N,4,-2.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
3550102,Schaftoside,564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2",C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MMDUKUSNQNWVET-UHFFFAOYSA-N,7,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
3556303,Leucanthoside,462.4,C22H22O11,"InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)O,DLVLXOYLQKCAME-UHFFFAOYSA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
3568969,"2-[5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",493.4,C23H25O12,"InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1",COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O,PXUQTDZNOHRWLI-UHFFFAOYSA-O,6,NULL,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
3576890,Rubescensin A,364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3",CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-UHFFFAOYSA-N,7,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
3578572,LB-100,268.31,C13H20N2O4,"InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)",CN1CCN(CC1)C(=O)C2C3CCC(C2C(=O)O)O3,JUQMLSGOTNKJKI-UHFFFAOYSA-N,8,-3,NA,1,1,1,NA,2,NA,NA,NA,75,75,75,NA,151,NA,NA,4,5
3579925,"7-Hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxamide",294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)",C1C2C1(OC3=CC=CC=C3C2=NO)C(=O)NC4=CC=CC=C4,FPXPIEZPAXSELW-UHFFFAOYSA-N,4,2.6,NA,NA,NA,6,NA,2,1,NA,NA,NA,NA,470,NA,157,78,NA,3,9
3601086,"2,4-Dichloro-N-isopropyl-N-(2-isopropylaminoethyl)benzenesulfonamide",353.3,C14H22Cl2N2O2S,"InChI=1S/C14H22Cl2N2O2S/c1-10(2)17-7-8-18(11(3)4)21(19,20)14-6-5-12(15)9-13(14)16/h5-6,9-11,17H,7-8H2,1-4H3",CC(C)NCCN(C(C)C)S(=O)(=O)C1=C(C=C(C=C1)Cl)Cl,IHYZMEAZAIFMTN-UHFFFAOYSA-N,7,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
3617485,Brilliant cresyl blue(1+),282.36,C17H20N3O,"InChI=1S/C17H19N3O/c1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14/h6-10,18H,4-5H2,1-3H3/p+1",CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC,NQQCVCPUFMNZCE-UHFFFAOYSA-O,3,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
3618482,Threonylglutamine,247.25,C9H17N3O5,"InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)",CC(C(C(=O)NC(CCC(=O)N)C(=O)O)N)O,BWUHENPAEMNGQJ-UHFFFAOYSA-N,3,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
3620127,3-Amino-10H-acridine-9-thione,226.3,C13H10N2S,"InChI=1S/C13H10N2S/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13(10)16/h1-7H,14H2,(H,15,16)",C1=CC=C2C(=C1)C(=S)C3=C(N2)C=C(C=C3)N,LHMSGVQQFOFVAP-UHFFFAOYSA-N,6,2.9,2,NA,NA,1,NA,1,NA,NA,175,NA,NA,88,NA,88,NA,NA,3,4
3623358,Emideltide;delta Sleep Inducing Peptide,848.8,C35H48N10O15,"InChI=1S/C35H48N10O15/c1-16(41-32(56)20(36)9-18-11-37-21-6-4-3-5-19(18)21)30(54)39-12-25(47)38-13-26(48)44-23(10-29(52)53)34(58)42-17(2)31(55)45-24(15-46)33(57)40-14-27(49)43-22(35(59)60)7-8-28(50)51/h3-6,11,16-17,20,22-24,37,46H,7-10,12-15,36H2,1-2H3,(H,38,47)(H,39,54)(H,40,57)(H,41,56)(H,42,58)(H,43,49)(H,44,48)(H,45,55)(H,50,51)(H,52,53)(H,59,60)",CC(C(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(C)C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N,ZRZROXNBKJAOKB-UHFFFAOYSA-N,5,-7.1,2,2,NA,NA,NA,NA,NA,NA,153,153,NA,NA,NA,NA,NA,NA,2,4
3634731,Phenyl N-(4-iodophenyl)carbamate,339.13,C13H10INO2,"InChI=1S/C13H10INO2/c14-10-6-8-11(9-7-10)15-13(16)17-12-4-2-1-3-5-12/h1-9H,(H,15,16)",C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)I,MWVJDZJEEOVQID-UHFFFAOYSA-N,4,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3634887,"1-(4,5-Dimethylthiazol-2-yl)-3,5-diphenylformazan",335.4,C18H17N5S,"InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-22-17(15-9-5-3-6-10-15)21-20-16-11-7-4-8-12-16/h3-12,20H,1-2H3",CC1=C(SC(=N1)N=NC(=NNC2=CC=CC=C2)C3=CC=CC=C3)C,GIFKVQOPAJDJLO-UHFFFAOYSA-N,5,5.9,8,NA,NA,NA,NA,7,NA,NA,572,NA,NA,NA,NA,501,NA,NA,2,15
3637543,1-Ethyl-4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium,214.31,C14H18N2,"InChI=1S/C14H18N2/c1-3-15-9-5-13(6-10-15)14-7-11-16(4-2)12-8-14/h5-12H,3-4H2,1-2H3/q+2",CC[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CC,QTQLUUDYDWDXNA-UHFFFAOYSA-N,3,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3638243,Zinquin ethyl ester,414.5,C21H22N2O5S,"InChI=1S/C21H22N2O5S/c1-4-27-20(24)13-28-17-11-16-8-7-15(3)22-21(16)19(12-17)23-29(25,26)18-9-5-14(2)6-10-18/h5-12,23H,4,13H2,1-3H3",CCOC(=O)COC1=CC(=C2C(=C1)C=CC(=N2)C)NS(=O)(=O)C3=CC=C(C=C3)C,KCASTCXJTDRDFT-UHFFFAOYSA-N,5,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
3641059,"7-Butyl-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine",281.35,C17H19N3O,"InChI=1S/C17H19N3O/c1-3-4-5-14-15(12-6-8-13(21-2)9-7-12)20-17-16(14)18-10-11-19-17/h6-11H,3-5H2,1-2H3,(H,19,20)",CCCCC1=C(NC2=NC=CN=C12)C3=CC=C(C=C3)OC,WVMANZPBOBRWCB-UHFFFAOYSA-N,9,3.8,2,NA,NA,1,NA,1,NA,NA,186,NA,NA,93,NA,93,NA,NA,3,4
3644637,6-Chloro-5-methyl-1-((2-(2-methylpyrid-3-yloxy)pyrid-5-yl)carbamoyl)indoline,394.9,C21H19ClN4O2,"InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)",CC1=CC2=C(C=C1Cl)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC=C4)C,GIUZEIJUFOPTMR-UHFFFAOYSA-N,9,3.8,1,NA,NA,3,NA,NA,NA,NA,66,NA,NA,199,NA,NA,NA,NA,2,4
3645619,N-[[4-(2-Cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzamide,334.4,C20H22N4O,"InChI=1S/C20H22N4O/c1-16-5-4-7-17(13-16)20(25)22-15-23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21/h2-8,13H,9-12,15H2,1H3,(H,22,25)",CC1=CC(=CC=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N,DNULYRGWTFLJQL-UHFFFAOYSA-N,8,3,1,NA,NA,2,NA,1,NA,NA,75,NA,NA,149,NA,75,NA,NA,3,4
3645780,2-Chloro-5-hydroxyphenylglycine,201.61,C8H8ClNO3,"InChI=1S/C8H8ClNO3/c9-6-2-1-4(11)3-5(6)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)",C1=CC(=C(C=C1O)C(C(=O)O)N)Cl,UNIDAFCQFPGYJJ-UHFFFAOYSA-N,9,-1.4,1,NA,NA,7,NA,13,2,NA,70,NA,NA,492,NA,913,141,NA,4,23
3649143,"[6-[2-[4-(11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl)-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-prop-1-enyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)",CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O,DJZCTUVALDDONK-UHFFFAOYSA-N,6,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
3651377,"3-[3-Tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid",472.1,C27H34ClNO2S,"InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18/h8-14,17H,15-16H2,1-7H3,(H,30,31)",CC(C)C1=CC2=C(C=C1)N(C(=C2SC(C)(C)C)CC(C)(C)C(=O)O)CC3=CC=C(C=C3)Cl,QAOAOVKBIIKRNL-UHFFFAOYSA-N,10,7.6,4,NA,1,2,NA,9,1,NA,241,NA,60,120,NA,541,60,NA,5,17
3653450,"6-(Phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid",277.25,C11H20NO5P,"InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)",C1CC2CNC(CC2CC1CP(=O)(O)O)C(=O)O,STIRHCNEGQQBOY-UHFFFAOYSA-N,6,-2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
3653705,"N-[3-(Dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide",322.36,C14H22N6O3,"InChI=1S/C14H22N6O3/c1-17(2)7-5-6-15-10(21)8-20-9-16-12-11(20)13(22)19(4)14(23)18(12)3/h9H,5-8H2,1-4H3,(H,15,21)",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NCCCN(C)C,IJQVBLGOXGPMMZ-UHFFFAOYSA-N,5,-0.6,2,NA,NA,NA,NA,2,NA,NA,186,NA,NA,NA,NA,186,NA,NA,2,4
3658056,"3,5-Dimethoxy-4-methyl-7-[2-[2-(7-methylocta-3,5-dien-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide",487.7,C25H33N3O3S2,"InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)",CC(C)C=CC=CC(C)C1=NC(=CS1)C2=NC(=CS2)C=CC(C(C)C(=CC(=O)N)OC)OC,XKTFQMCPGMTBMD-UHFFFAOYSA-N,5,4.8,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,68,NA,270,NA,NA,2,5
3664530,Astramembrangenin,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3",CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C,WENNXORDXYGDTP-UHFFFAOYSA-N,5,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
3678270,Artemin,266.33,C15H22O4,"InChI=1S/C15H22O4/c1-8-4-5-11(16)14(3)7-6-10-9(2)13(17)19-12(10)15(8,14)18/h9-12,16,18H,1,4-7H2,2-3H3",CC1C2CCC3(C(CCC(=C)C3(C2OC1=O)O)O)C,CJLHTKGWEUGORV-UHFFFAOYSA-N,8,1.1,2,NA,NA,10,NA,6,NA,NA,133,NA,NA,666,NA,399,NA,NA,3,18
3704571,"N-[5-Amino-1-[[1-[[9-benzyl-15-butan-2-yl-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[2-[[2-[[3-hydroxy-2-[[3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide",1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)CC)NC(=O)C(CCCN)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C,RCGXNDQKCXNWLO-UHFFFAOYSA-N,4,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
3706221,Nargenicin A1,515.6,C28H37NO8,"InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3",CC1C=C(C23C(CC(C(=O)OC1C(C)O)OC)C=CC4C2C(C(C(C4O3)OC(=O)C5=CC=CN5)C)O)C,YEUSSARNQQYBKH-UHFFFAOYSA-N,4,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
3707243,Flavan-3-ol,226.27,C15H14O2,"InChI=1S/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2",C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)O,OEIJRRGCTVHYTH-UHFFFAOYSA-N,4,2.8,6,2,NA,NA,NA,7,NA,NA,404,135,NA,NA,NA,471,NA,NA,3,15
3716002,2-Mercaptopyrazine,112.16,C4H4N2S,"InChI=1S/C4H4N2S/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7)",C1=CN=CC(=S)N1,HKAVADYDPYUPRD-UHFFFAOYSA-N,5,-0.9,1,NA,NA,NA,NA,4,NA,NA,75,NA,NA,NA,NA,301,NA,NA,2,5
3717450,Vincristine (free base),825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3",CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-UHFFFAOYSA-N,11,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
3721046,"6-Cyano-7-nitroquinoxaline-2,3-dione",232.15,C9H4N4O4,"InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)",C1=C(C(=CC2=C1NC(=O)C(=O)N2)[N+](=O)[O-])C#N,RPXVIAFEQBNEAX-UHFFFAOYSA-N,9,0,18,6,2,25,1,64,2,NA,982,327,109,1364,55,3491,109,NA,7,118
3733033,Formononetin 7-O-beta-D-glucopyranoside,430.4,C22H22O9,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O,MGJLSBDCWOSMHL-UHFFFAOYSA-N,9,1,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
3740671,Adaptaquin,377.8,C21H16ClN3O2,"InChI=1S/C21H16ClN3O2/c22-15-8-5-14(6-9-15)18(25-21-17(26)4-2-12-24-21)16-10-7-13-3-1-11-23-19(13)20(16)27/h1-12,18,26-27H,(H,24,25)",C1=CC2=C(C(=C(C=C2)C(C3=CC=C(C=C3)Cl)NC4=C(C=CC=N4)O)O)N=C1,KKYHNYRUBSYTCZ-UHFFFAOYSA-N,6,4.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,87,NA,173,NA,NA,2,3
3744989,3-Fluoropyrrolidine,89.11,C4H8FN,"InChI=1S/C4H8FN/c5-4-1-2-6-3-4/h4,6H,1-3H2",C1CNCC1F,CDDGNGVFPQRJJM-UHFFFAOYSA-N,4,0.3,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
3757587,Diethylcarbamic acid,117.15,C5H11NO2,"InChI=1S/C5H11NO2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)",CCN(CC)C(=O)O,APRJFNLVTJWEPP-UHFFFAOYSA-N,3,0.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
3766410,4-(Benzyloxy)benzoyl chloride,246.69,C14H11ClO2,"InChI=1S/C14H11ClO2/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2",C1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)Cl,ICEKEZSKMGHZNT-UHFFFAOYSA-N,6,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3768902,"4-(4-Benzylphenyl)-1,3-thiazol-2-amine",266.4,C16H14N2S,"InChI=1S/C16H14N2S/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)",C1=CC=C(C=C1)CC2=CC=C(C=C2)C3=CSC(=N3)N,XYDVHKCVOMGRSY-UHFFFAOYSA-N,9,4.2,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
3772951,CID 3772951,232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2",C1CCN2CC3CC(C2C1)C=C4C3NCCC4,SKOLRLSBMUGVOY-UHFFFAOYSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
3772977,"2,4-Dinitrophenylhydrazine",198.14,C6H6N4O4,"InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2",C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN,HORQAOAYAYGIBM-UHFFFAOYSA-N,11,1.5,11,NA,1,1,NA,8,NA,NA,715,NA,65,65,NA,520,NA,NA,4,21
3782139,3-Methyl-5-propyl-2-cyclohexen-1-one,152.23,C10H16O,"InChI=1S/C10H16O/c1-3-4-9-5-8(2)6-10(11)7-9/h6,9H,3-5,7H2,1-2H3",CCCC1CC(=CC(=O)C1)C,URQMEZRQHLCJKR-UHFFFAOYSA-N,9,2.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
3787294,N-(2-Hydroxyethyl)icosanamide,355.6,C22H45NO2,"InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25)",CCCCCCCCCCCCCCCCCCCC(=O)NCCO,AUJVQJHODMISJP-UHFFFAOYSA-N,9,8.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
3789874,Oleoeuropein,540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3",CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-UHFFFAOYSA-N,5,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1869,60,NA,6,71
3791681,1-Methyl-3-phenylpyrrolidine,161.24,C11H15N,"InChI=1S/C11H15N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3",CN1CCC(C1)C2=CC=CC=C2,YDNBZEZHOYJIKQ-UHFFFAOYSA-N,4,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
3793749,"2-(3,4-Dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate",430.6,C24H46O6,"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O,HVUMOYIDDBPOLL-UHFFFAOYSA-N,12,6.9,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
3800204,Betulafolienetriol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-UHFFFAOYSA-N,6,7.2,5,2,NA,NA,NA,5,NA,NA,325,130,NA,NA,NA,325,NA,NA,3,12
3802778,Isochlorogenic acid C,516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)",C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O,UFCLZKMFXSILNL-UHFFFAOYSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
3806707,"(17-Acetyl-10,13-dimethyl-6,16-dimethylidene-3-oxo-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate",396.5,C25H32O4,"InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h13,19-20,22H,1-2,7-12H2,3-6H3",CC(=O)C1(C(=C)CC2C1(CCC3C2CC(=C)C4=CC(=O)CCC34C)C)OC(=O)C,WJFDQNDYQVFWKP-UHFFFAOYSA-N,2,3.3,1,1,NA,5,NA,4,2,NA,87,87,NA,434,NA,347,173,NA,5,13
3808136,Z-Val-Phe,398.5,C22H26N2O5,"InChI=1S/C22H26N2O5/c1-15(2)19(24-22(28)29-14-17-11-7-4-8-12-17)20(25)23-18(21(26)27)13-16-9-5-3-6-10-16/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,25)(H,24,28)(H,26,27)",CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2,XINBRUNUJFZFGH-UHFFFAOYSA-N,2,2.8,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,2,2
3818047,"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one",622.6,C29H34O15,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,DUXQKCCELUKXOE-UHFFFAOYSA-N,3,-0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
3823887,Vinrosidine,811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3",CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-UHFFFAOYSA-N,11,3.7,13,3,NA,5,NA,14,1,NA,564,130,NA,217,NA,608,43,NA,5,36
3825829,"3-(2,4-Dichloro-5-methoxyphenyl)-2-sulfanyl-4(3H)-quinazolinone",353.2,C15H10Cl2N2O2S,"InChI=1S/C15H10Cl2N2O2S/c1-21-13-7-12(9(16)6-10(13)17)19-14(20)8-4-2-3-5-11(8)18-15(19)22/h2-7H,1H3,(H,18,22)",COC1=C(C=C(C(=C1)N2C(=O)C3=CC=CC=C3NC2=S)Cl)Cl,NZJKEVWTYMOYOR-UHFFFAOYSA-N,9,4,8,NA,7,7,1,22,2,NA,511,NA,447,447,64,1405,128,NA,6,47
3838097,2-Nitro-4-(trifluoromethyl)phenylhydrazine,221.14,C7H6F3N3O2,"InChI=1S/C7H6F3N3O2/c8-7(9,10)4-1-2-5(12-11)6(3-4)13(14)15/h1-3,12H,11H2",C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NN,WJBJSMUUWDXKBR-UHFFFAOYSA-N,5,1.9,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
3841360,Ginsenoside A1,801,C42H72O14,"InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O,JBGYSAVRIDZNKA-UHFFFAOYSA-N,7,1.9,5,NA,NA,2,NA,4,NA,NA,389,NA,NA,156,NA,311,NA,NA,3,11
3848257,N-(1-Adamantyl)pyridinium,214.33,C15H20N,"InChI=1S/C15H20N/c1-2-4-16(5-3-1)15-9-12-6-13(10-15)8-14(7-12)11-15/h1-5,12-14H,6-11H2/q+1",C1C2CC3CC1CC(C2)(C3)[N+]4=CC=CC=C4,SWNCWKCFRVMYDI-UHFFFAOYSA-N,3,3.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
3854666,1-(2-Bromophenyl)-3-(2-hydroxy-4-nitrophenyl)urea,352.14,C13H10BrN3O4,"InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)",C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O)Br,MQBZVUNNWUIPMK-UHFFFAOYSA-N,9,2.6,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
3864552,"3-(2,3-Dihydro-1H-indol-3-yl)propanoic Acid",191.23,C11H13NO2,"InChI=1S/C11H13NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,8,12H,5-7H2,(H,13,14)",C1C(C2=CC=CC=C2N1)CCC(=O)O,RTQBHGZHDQGEOT-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
3870203,"3,5-Dinitrocatechol",200.11,C6H4N2O6,"InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H",C1=C(C=C(C(=C1[N+](=O)[O-])O)O)[N+](=O)[O-],VDCDWNDTNSWDFJ-UHFFFAOYSA-N,12,0.7,NA,NA,NA,7,NA,1,1,NA,NA,NA,NA,558,NA,80,80,NA,3,9
3876544,"N-(4-(5-Mercapto-1,3,4-oxadiazol-2-yl)phenyl)hydrazinecarbothioamide",267.3,C9H9N5OS2,"InChI=1S/C9H9N5OS2/c10-12-8(16)11-6-3-1-5(2-4-6)7-13-14-9(17)15-7/h1-4H,10H2,(H,14,17)(H2,11,12,16)",C1=CC(=CC=C1C2=NNC(=S)O2)NC(=S)NN,DSZWZHYEFYRNQI-UHFFFAOYSA-N,6,0.9,3,NA,NA,2,NA,5,1,NA,266,NA,NA,177,NA,443,89,NA,4,11
3883854,"L-Asparagine, N2-[(2,4-dihydroxyphenyl)acetyl]-",282.25,C12H14N2O6,"InChI=1S/C12H14N2O6/c13-10(17)5-8(12(19)20)14-11(18)3-6-1-2-7(15)4-9(6)16/h1-2,4,8,15-16H,3,5H2,(H2,13,17)(H,14,18)(H,19,20)",C1=CC(=C(C=C1O)O)CC(=O)NC(CC(=O)N)C(=O)O,XWUFTPIDMLSXES-UHFFFAOYSA-N,3,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
3896043,(2S)-N-[(2S)-1-[(2-Amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide,284.35,C13H24N4O3,"InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)",CC(C)CC(C(=O)NCC(=O)N)NC(=O)C1CCCN1,NOOJLZTTWSNHOX-UHFFFAOYSA-N,6,-1.4,NA,1,NA,14,1,1,1,NA,NA,70,NA,979,70,70,70,NA,5,18
3899541,"6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione",252.14,C8H4N4O6,"InChI=1S/C8H4N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H,(H,9,13)(H,10,14)",C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])NC(=O)C(=O)N2,RWVIMCIPOAXUDG-UHFFFAOYSA-N,11,0.1,3,2,NA,2,NA,5,NA,NA,201,134,NA,134,NA,334,NA,NA,4,12
3917786,Catalpinoside,362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2",C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O,LHDWRKICQLTVDL-UHFFFAOYSA-N,5,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
3929516,3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane,343.4,C21H23F2NO,"InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3",CN1C2CCC1CC(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,MHNSOBBJZCWUGS-UHFFFAOYSA-N,7,4.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
3932023,"3-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]-7-Nitronaphthalene-1,5-Disulfonic Acid",606.4,C18H15N4O14PS2,"InChI=1S/C18H15N4O14PS2/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35)",CC1=C(C(=C(C(=N1)N=NC2=CC3=C(C=C(C=C3S(=O)(=O)O)[N+](=O)[O-])C(=C2)S(=O)(=O)O)COP(=O)(O)O)C=O)O,CMVLDSZYDWJTCG-UHFFFAOYSA-N,7,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
3940512,"2,6-Diacetylpyridine bis(thiosemicarbazone)",309.4,C11H15N7S2,"InChI=1S/C11H15N7S2/c1-6(15-17-10(12)19)8-4-3-5-9(14-8)7(2)16-18-11(13)20/h3-5H,1-2H3,(H3,12,17,19)(H3,13,18,20)",CC(=NNC(=S)N)C1=NC(=CC=C1)C(=NNC(=S)N)C,AKMAMTPCEONUFQ-UHFFFAOYSA-N,2,0.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
3964633,2-Amino-2-methyl-3-phosphonooxypropanoic acid,199.1,C4H10NO6P,"InChI=1S/C4H10NO6P/c1-4(5,3(6)7)2-11-12(8,9)10/h2,5H2,1H3,(H,6,7)(H2,8,9,10)",CC(COP(=O)(O)O)(C(=O)O)N,GSFCOAGADOGIGE-UHFFFAOYSA-N,8,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
3976006,4-P-Pdot,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)",CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3,RCYLUNPFECYGDW-UHFFFAOYSA-N,10,3.9,2,NA,NA,3,NA,NA,NA,NA,145,NA,NA,218,NA,NA,NA,NA,2,5
3996345,"2-[2-(3,4-Dimethoxyphenyl)ethyl]isoindole-1,3-dione",311.3,C18H17NO4,"InChI=1S/C18H17NO4/c1-22-15-8-7-12(11-16(15)23-2)9-10-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3",COC1=C(C=C(C=C1)CCN2C(=O)C3=CC=CC=C3C2=O)OC,GPDCNLWLOFAXDG-UHFFFAOYSA-N,3,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
4011297,"N-(4-Pyridin-2-yl-1,3-thiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide",353.4,C19H19N3O2S,"InChI=1S/C19H19N3O2S/c1-12-8-13(2)18(14(3)9-12)24-10-17(23)22-19-21-16(11-25-19)15-6-4-5-7-20-15/h4-9,11H,10H2,1-3H3,(H,21,22,23)",CC1=CC(=C(C(=C1)C)OCC(=O)NC2=NC(=CS2)C3=CC=CC=N3)C,GFIBBYANFXZDMS-UHFFFAOYSA-N,5,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
4029677,"5-Propoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrrolo[3,2-b]pyridine",257.329,C15H19N3O,"InChI=1S/C15H19N3O/c1-2-9-19-14-4-3-13-15(18-14)12(10-17-13)11-5-7-16-8-6-11/h3-5,10,16-17H,2,6-9H2,1H3",CCCOC1=NC2=C(C=C1)NC=C2C3=CCNCC3,KWQWBZIGHIOKIO-UHFFFAOYSA-N,7,2,NA,NA,NA,6,NA,NA,4,NA,NA,NA,NA,441,NA,NA,294,NA,2,10
4033774,Schembl21122194,719.11,C15H24Br2N5O12P3,"InChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)",CCN(CC)C1=NC=NC2=C1N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)O,ILXFKEOLRYLPJG-UHFFFAOYSA-N,1,-2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
4046493,3-(2-Methoxyphenyl)-1-(2-pyridin-3-ylquinazolin-4-yl)urea,371.4,C21H17N5O2,"InChI=1S/C21H17N5O2/c1-28-18-11-5-4-10-17(18)24-21(27)26-20-15-8-2-3-9-16(15)23-19(25-20)14-7-6-12-22-13-14/h2-13H,1H3,(H2,23,24,25,26,27)",COC1=CC=CC=C1NC(=O)NC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4,YRAFEJSZTVWUMD-UHFFFAOYSA-N,8,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
4058452,"2-(3-Benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole",360.4,C18H12N6OS,"InChI=1S/C18H12N6OS/c1-2-6-12(7-3-1)10-24-16-15(22-23-24)17(20-11-19-16)26-18-21-13-8-4-5-9-14(13)25-18/h1-9,11H,10H2",C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)SC4=NC5=CC=CC=C5O4)N=N2,HZSOKHVVANONPV-UHFFFAOYSA-N,7,3.9,2,NA,1,NA,NA,4,NA,NA,141,NA,71,NA,NA,282,NA,NA,3,7
4060749,"1,8-Naphthyridine-2-carboxamide",173.17,C9H7N3O,"InChI=1S/C9H7N3O/c10-8(13)7-4-3-6-2-1-5-11-9(6)12-7/h1-5H,(H2,10,13)",C1=CC2=C(N=C1)N=C(C=C2)C(=O)N,JKNBCQYLFYHBHU-UHFFFAOYSA-N,4,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
4060965,Fluo-4 am,1096.9,C51H50F2N2O23,"InChI=1S/C51H50F2N2O23/c1-28-7-9-39(54(19-47(62)74-24-69-30(3)57)20-48(63)75-25-70-31(4)58)45(13-28)66-11-12-67-46-14-34(8-10-40(46)55(21-49(64)76-26-71-32(5)59)22-50(65)77-27-72-33(6)60)51-35-15-37(52)41(61)17-42(35)78-43-18-44(38(53)16-36(43)51)73-23-68-29(2)56/h7-10,13-18H,11-12,19-27H2,1-6H3",CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)OCOC(=O)C)F)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,QOMNQGZXFYNBNG-UHFFFAOYSA-N,4,5.5,4,NA,NA,1,NA,5,NA,NA,275,NA,NA,69,NA,343,NA,NA,3,10
4061954,4-(3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl)phenol,339.5,C22H29NO2,"InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3",CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O,WVZSEUPGUDIELE-UHFFFAOYSA-N,2,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
4068248,Ethyl 3-amino-4-(cyclohexylamino)benzoate,262.35,C15H22N2O2,"InChI=1S/C15H22N2O2/c1-2-19-15(18)11-8-9-14(13(16)10-11)17-12-6-4-3-5-7-12/h8-10,12,17H,2-7,16H2,1H3",CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)N,UJHBVMHOBZBWMX-UHFFFAOYSA-N,9,3.3,2,NA,1,8,NA,19,NA,NA,128,NA,64,512,NA,1217,NA,NA,4,30
4072355,"4-(4,5-Diphenyl-1H-imidazol-2-yl)benzoyl Chloride",358.8,C22H15ClN2O,"InChI=1S/C22H15ClN2O/c23-21(26)17-11-13-18(14-12-17)22-24-19(15-7-3-1-4-8-15)20(25-22)16-9-5-2-6-10-16/h1-14H,(H,24,25)",C1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(C=C3)C(=O)Cl)C4=CC=CC=C4,PHMRAWURTKPWFB-UHFFFAOYSA-N,5,5.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
4072365,"5,5'-[Ethylenebis(imino-3,1-propanediyl)]bis(3,8-diamino-6-phenylphenanthridin-5-ium)",712.9,C46H48N8,"InChI=1S/C46H46N8/c47-33-13-17-37-39-19-15-35(49)29-43(39)53(45(41(37)27-33)31-9-3-1-4-10-31)25-7-21-51-23-24-52-22-8-26-54-44-30-36(50)16-20-40(44)38-18-14-34(48)28-42(38)46(54)32-11-5-2-6-12-32/h1-6,9-20,27-30,49-52H,7-8,21-26,47-48H2/p+2",C1=CC=C(C=C1)C2=C3C=C(C=CC3=C4C=CC(=CC4=[N+]2CCCNCCNCCC[N+]5=C6C=C(C=CC6=C7C=CC(=CC7=C5C8=CC=CC=C8)N)N)N)N,CTTVIEYMZPRCCH-UHFFFAOYSA-P,0,7.2,2,NA,NA,2,NA,5,NA,NA,135,NA,NA,142,NA,338,NA,NA,3,9
4075169,Angiotensin I/II (1-7),899,C41H62N12O11,"InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)",CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)N,PVHLMTREZMEJCG-UHFFFAOYSA-N,4,-3,8,2,1,3,NA,7,NA,NA,464,116,58,174,NA,406,NA,NA,5,21
4077454,"2-[3-[2-(Cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)butanamide",535.7,C30H37N3O4S,"InChI=1S/C30H37N3O4S/c1-5-20-12-14-22(15-13-20)31-28(34)27(6-2)38-30-32-24-19-26(37-4)25(36-3)18-23(24)29(35)33(30)17-16-21-10-8-7-9-11-21/h10,12-15,18-19,27H,5-9,11,16-17H2,1-4H3,(H,31,34)",CCC1=CC=C(C=C1)NC(=O)C(CC)SC2=NC3=CC(=C(C=C3C(=O)N2CCC4=CCCCC4)OC)OC,FMKHSHNIKAKCRV-UHFFFAOYSA-N,4,6.4,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
4077460,"5-[4-Phenyl-5-(trifluoromethyl)-2-thienyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole",440.4,C20H10F6N2OS,"InChI=1S/C20H10F6N2OS/c21-19(22,23)13-8-4-7-12(9-13)17-27-18(29-28-17)15-10-14(11-5-2-1-3-6-11)16(30-15)20(24,25)26/h1-10H",C1=CC=C(C=C1)C2=C(SC(=C2)C3=NC(=NO3)C4=CC(=CC=C4)C(F)(F)F)C(F)(F)F,OYMNPJXKQVTQTR-UHFFFAOYSA-N,10,6.6,2,NA,NA,1,NA,3,NA,NA,140,NA,NA,70,NA,210,NA,NA,3,6
4090081,"2-[2-[3-[2-[1-(4-Sulfobutyl)-3,3-dimethyl-2,3-dihydro-1H-indole-2-ylidene]ethylidene]-2-chloro-1-cyclohexene-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indole-1-ium",728.4,C38H48ClN2O6S2,"InChI=1S/C38H47ClN2O6S2/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47)/p+1",CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)CCC3)Cl)CCCCS(=O)(=O)O)C,HDEMJFRQENFOCB-UHFFFAOYSA-O,1,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
4101463,5-Hydroxy-7-methoxyflavanone,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3",COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)O,ORJDDOBAOGKRJV-UHFFFAOYSA-N,8,3.1,4,NA,NA,2,NA,2,NA,NA,294,NA,NA,147,NA,147,NA,NA,3,8
4105431,Anisodine,319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3",CN1C2CC(CC1C3C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O,JEJREKXHLFEVHN-UHFFFAOYSA-N,5,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
4118151,Farampator,231.25,C12H13N3O2,"InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2",C1CCN(CC1)C(=O)C2=CC3=NON=C3C=C2,XFVRBYKKGGDPAJ-UHFFFAOYSA-N,9,1.5,4,1,NA,1,NA,2,NA,NA,344,86,NA,86,NA,172,NA,NA,4,8
4119853,1-Benzoyl-4-ethylpiperazine,218.29,C13H18N2O,"InChI=1S/C13H18N2O/c1-2-14-8-10-15(11-9-14)13(16)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3",CCN1CCN(CC1)C(=O)C2=CC=CC=C2,GUHYYLCDLSWZTC-UHFFFAOYSA-N,4,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
4123010,"Tetramethylrhodamine isothiocyanate Isomer R, powder",444.5,C25H22N3O3S,"InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3/p+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)O,OBYNJKLOYWCXEP-UHFFFAOYSA-O,6,4.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
4124851,"4-Benzyl-2-methyl-1,2,4-thiadiazolidine-3,5-dione",222.27,C10H10N2O2S,"InChI=1S/C10H10N2O2S/c1-11-9(13)12(10(14)15-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3",CN1C(=O)N(C(=O)S1)CC2=CC=CC=C2,JDSJDASOXWCHPN-UHFFFAOYSA-N,9,1.5,5,NA,NA,2,NA,8,1,NA,348,NA,NA,139,NA,557,70,NA,4,16
4125253,Dextran,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2",C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O,FZWBNHMXJMCXLU-UHFFFAOYSA-N,11,-7.2,76,5,1,35,NA,68,9,1,2870,189,38,1322,NA,2568,340,38,7,195
4133412,2-Amino-3-phenylmethoxybutanedioic acid,239.22,C11H13NO5,"InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)",C1=CC=C(C=C1)COC(C(C(=O)O)N)C(=O)O,BYOBCYXURWDEDS-UHFFFAOYSA-N,7,-2.4,4,2,2,2,NA,3,NA,NA,293,146,146,146,NA,220,NA,NA,5,13
4140922,"4-[2-[2-[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoylamino]-5-amino-5-oxopentanoic acid",492.5,C19H32N4O11,"InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)",CC(C(=O)NC(CCC(=O)O)C(=O)N)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C,BSOQXXWZTUDTEL-UHFFFAOYSA-N,5,-3.7,4,NA,NA,2,NA,5,NA,NA,221,NA,NA,110,NA,276,NA,NA,3,11
4156003,"2,3-Dihydro-1H-pyrazole",70.09,C3H6N2,"InChI=1S/C3H6N2/c1-2-4-5-3-1/h1-2,4-5H,3H2",C1C=CNN1,KEQTWHPMSVAFDA-UHFFFAOYSA-N,4,0.1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
4173048,"1,8-Naphthyridin-2-amine",145.16,C8H7N3,"InChI=1S/C8H7N3/c9-7-4-3-6-2-1-5-10-8(6)11-7/h1-5H,(H2,9,10,11)",C1=CC2=C(N=C1)N=C(C=C2)N,CRADWWWVIYEAFR-UHFFFAOYSA-N,4,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
4173511,"N-(1,3,4-Thiadiazol-2-yl)pyridine-3-carboxamide",206.23,C8H6N4OS,"InChI=1S/C8H6N4OS/c13-7(6-2-1-3-9-4-6)11-8-12-10-5-14-8/h1-5H,(H,11,12,13)",C1=CC(=CN=C1)C(=O)NC2=NN=CS2,AGEGZHOPKZFKBP-UHFFFAOYSA-N,7,0.5,4,NA,NA,NA,NA,1,NA,NA,315,NA,NA,NA,NA,79,NA,NA,2,5
4195535,"6-(4-Aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-(1-phenylmethoxyethyl)-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone",780,C44H57N7O6,"InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)",CC(C1C(=O)NCCCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5,YHVHQZYJGWGAKN-UHFFFAOYSA-N,5,4.3,NA,NA,NA,5,NA,NA,4,NA,NA,NA,NA,400,NA,NA,320,NA,2,9
4205031,Resorufin beta-D-glucopyranoside,375.3,C18H17NO8,"InChI=1S/C18H17NO8/c20-7-14-15(22)16(23)17(24)18(27-14)25-9-2-4-11-13(6-9)26-12-5-8(21)1-3-10(12)19-11/h1-6,14-18,20,22-24H,7H2",C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)O)O)O)OC4=CC(=O)C=CC4=N2,QULZFZMEBOATFS-UHFFFAOYSA-N,4,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
4210951,"3-(3-Chloro-4-hydroxyphenylamino)-4-(4-nitrophenyl)-1H-pyrrole-2,5-dione",359.72,C16H10ClN3O5,"InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)",C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-],PQCXVIPXISBFPN-UHFFFAOYSA-N,9,2.8,6,NA,NA,2,NA,8,NA,NA,434,NA,NA,145,NA,579,NA,NA,3,16
4223812,Sunifiram,246.3,C14H18N2O2,"InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3",CCC(=O)N1CCN(CC1)C(=O)C2=CC=CC=C2,DGOWDUFJCINDGI-UHFFFAOYSA-N,7,1.1,2,NA,NA,NA,NA,1,NA,NA,173,NA,NA,NA,NA,87,NA,NA,2,3
4231972,2-Amino-5-hydroxypyridine,110.11,C5H6N2O,"InChI=1S/C5H6N2O/c6-5-2-1-4(8)3-7-5/h1-3,8H,(H2,6,7)",C1=CC(=NC=C1O)N,ZTWYBFHLUJUUDX-UHFFFAOYSA-N,6,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
4246603,"(R)-(+)-(6,6'-Dimethoxybiphenyl-2,2'-diyl)bis(diphenylphosphine)",582.6,C38H32O2P2,"InChI=1S/C38H32O2P2/c1-39-33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)38-34(40-2)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32/h3-28H,1-2H3",COC1=C(C(=CC=C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(C=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6)OC,KRJVQCZJJSUHHO-UHFFFAOYSA-N,3,8.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
4250367,"4-[6-[16-[2-(2,4-Dicarboxyphenyl)-5-methoxy-1-benzofuran-6-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-5-methoxy-1-benzofuran-2-yl]benzene-1,3-dicarboxylic acid",882.9,C46H46N2O16,"InChI=1S/C46H46N2O16/c1-57-41-23-29-21-39(31-5-3-27(43(49)50)19-33(31)45(53)54)63-37(29)25-35(41)47-7-11-59-15-17-61-13-9-48(10-14-62-18-16-60-12-8-47)36-26-38-30(24-42(36)58-2)22-40(64-38)32-6-4-28(44(51)52)20-34(32)46(55)56/h3-6,19-26H,7-18H2,1-2H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)",COC1=C(C=C2C(=C1)C=C(O2)C3=C(C=C(C=C3)C(=O)O)C(=O)O)N4CCOCCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)O)C(=O)O)OC,YOQMJMHTHWYNIO-UHFFFAOYSA-N,4,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
4250764,Zinpyr1;Zinpyr 1,823.7,C46H36Cl2N6O5,"InChI=1S/C46H36Cl2N6O5/c47-39-21-35-41(33-15-1-2-16-34(33)46(57)58)36-22-40(48)43(56)38(28-54(25-31-13-5-9-19-51-31)26-32-14-6-10-20-52-32)45(36)59-44(35)37(42(39)55)27-53(23-29-11-3-7-17-49-29)24-30-12-4-8-18-50-30/h1-22,55H,23-28H2,(H,57,58)",C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Cl)O)CN(CC5=CC=CC=N5)CC6=CC=CC=N6)CN(CC7=CC=CC=N7)CC8=CC=CC=N8)Cl)C(=O)O,NKEYRLVORYSIBB-UHFFFAOYSA-N,5,3.2,1,NA,NA,2,NA,NA,NA,NA,82,NA,NA,164,NA,NA,NA,NA,2,3
4250940,N6-Etheno 2'-deoxyadenosine,275.26,C12H13N5O3,"InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2",C1C(C(OC1N2C=NC3=C2N=CN4C3=NC=C4)CO)O,XQQIMTUYVDUWKJ-UHFFFAOYSA-N,4,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
4257368,"N-[3-(N-(2-Chloro-1-oxoethyl)-4-nitroanilino)propyl]-2,2,2-trifluoroacetamide",367.71,C13H13ClF3N3O4,"InChI=1S/C13H13ClF3N3O4/c14-8-11(21)19(7-1-6-18-12(22)13(15,16)17)9-2-4-10(5-3-9)20(23)24/h2-5H,1,6-8H2,(H,18,22)",C1=CC(=CC=C1N(CCCNC(=O)C(F)(F)F)C(=O)CCl)[N+](=O)[O-],RPFLJHUKWQKWPO-UHFFFAOYSA-N,8,2.5,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
4259181,"N3-Cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine",371.5,C23H25N5,"InChI=1S/C23H25N5/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27)",CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N,AVXQPEKZIGPIJW-UHFFFAOYSA-N,8,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
4262071,"4-[2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one",332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3",CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O,XMJAJFVLHDIEHF-UHFFFAOYSA-N,3,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
4267713,"4-[[Anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid",380.2,C17H15Cl2N3O3,"InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)",C1C(C2=C(C=C(C=C2Cl)Cl)NC1C(=O)O)NC(=O)NC3=CC=CC=C3,UCKHICKHGAOGAP-UHFFFAOYSA-N,8,3.5,1,1,1,NA,NA,NA,NA,NA,82,82,82,NA,NA,NA,NA,NA,3,3
4273754,(2-Methyl-1-propylindol-3-yl)-naphthalen-1-ylmethanone,327.4,C23H21NO,"InChI=1S/C23H21NO/c1-3-15-24-16(2)22(20-12-6-7-14-21(20)24)23(25)19-13-8-10-17-9-4-5-11-18(17)19/h4-14H,3,15H2,1-2H3",CCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C,LJSBBBWQTLXQEN-UHFFFAOYSA-N,10,5.8,5,NA,NA,1,NA,5,NA,NA,353,NA,NA,71,NA,353,NA,NA,3,11
4274774,Tripterine,450.6,C29H38O4,"InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)",CC1=C(C(=O)C=C2C1=CC=C3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O,KQJSQWZMSAGSHN-UHFFFAOYSA-N,7,5.9,1,NA,1,1,NA,2,NA,NA,74,NA,74,74,NA,149,NA,NA,4,5
4278576,"7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-UHFFFAOYSA-N,3,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
4284721,(1-(2-(Methylsulfonamido)ethyl)piperidin-4-yl)methyl 5-fluoro-2-methoxy-1H-indole-3-carboxylate,427.5,C19H26FN3O5S,"InChI=1S/C19H26FN3O5S/c1-27-18-17(15-11-14(20)3-4-16(15)22-18)19(24)28-12-13-5-8-23(9-6-13)10-7-21-29(2,25)26/h3-4,11,13,21-22H,5-10,12H2,1-2H3",COC1=C(C2=C(N1)C=CC(=C2)F)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C,SSPCCAYAIDNNJX-UHFFFAOYSA-N,7,2.2,3,NA,NA,NA,NA,2,NA,NA,229,NA,NA,NA,NA,153,NA,NA,2,5
4293571,Dilysine,274.36,C12H26N4O3,"InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)",C(CCN)CC(C(=O)NC(CCCCN)C(=O)O)N,NVGBPTNZLWRQSY-UHFFFAOYSA-N,4,-4.6,5,NA,NA,1,NA,1,NA,NA,376,NA,NA,75,NA,75,NA,NA,3,7
4300193,Sialyl-lewisx,820.7,C31H52N2O23,"InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)",CC1C(C(C(C(O1)OC(C(C=O)NC(=O)C)C(C(CO)O)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O,LAQPKDLYOBZWBT-UHFFFAOYSA-N,2,-8.6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
4302960,"4'-Acetyl-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-[1,1'-biphenyl]-4-carboxamide",485.6,C30H35N3O3,"InChI=1S/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)",CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC,JARNORYOPMINDY-UHFFFAOYSA-N,10,4.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,83,NA,166,NA,NA,2,3
4302961,"4-Aminocyclopentane-1,2,4-tricarboxylic acid",217.18,C8H11NO6,"InChI=1S/C8H11NO6/c9-8(7(14)15)1-3(5(10)11)4(2-8)6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)",C1C(C(CC1(C(=O)O)N)C(=O)O)C(=O)O,FERIKTBTNCSGJS-UHFFFAOYSA-N,5,-4,NA,NA,NA,2,NA,1,2,NA,NA,NA,NA,173,NA,87,173,NA,3,5
4302962,"1-(2,4-Dichlorophenyl)-5-(4-iodophenyl)-4-methyl-N-4-morpholinyl-1H-pyrazole-3-carboxamide",557.2,C21H19Cl2IN4O2,"InChI=1S/C21H19Cl2IN4O2/c1-13-19(21(29)26-27-8-10-30-11-9-27)25-28(18-7-4-15(22)12-17(18)23)20(13)14-2-5-16(24)6-3-14/h2-7,12H,8-11H2,1H3,(H,26,29)",CC1=C(N(N=C1C(=O)NN2CCOCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I,AJFFBPZYXRNAIC-UHFFFAOYSA-N,9,5.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
4302963,(6-Iodo-2-methyl-1-(2-morpholinoethyl)-1H-indol-3-yl)(4-methoxyphenyl)methanone,504.4,C23H25IN2O3,"InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3",CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)I)C(=O)C4=CC=C(C=C4)OC,JHOTYHDSLIUKCJ-UHFFFAOYSA-N,10,4,8,1,2,6,NA,19,NA,NA,487,61,122,365,NA,1156,NA,NA,5,36
4305400,"Propanedinitrile, 2-(2-quinolinyl)-",193.2,C12H7N3,"InChI=1S/C12H7N3/c13-7-10(8-14)12-6-5-9-3-1-2-4-11(9)15-12/h1-6,10H",C1=CC=C2C(=C1)C=CC(=N2)C(C#N)C#N,NTVVLLHKCZJVKS-UHFFFAOYSA-N,2,1.9,2,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,89,NA,NA,2,3
4306515,5-(4-Chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole,352.7,C17H12ClF3N2O,"InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3",COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)Cl,PQUGCKBLVKJMNT-UHFFFAOYSA-N,10,5.1,4,1,NA,2,NA,6,NA,NA,250,63,NA,125,NA,375,NA,NA,4,13
4307993,"N-(1,3-Dihydroxyoctadec-4-en-2-yl)icosanamide",594,C38H75NO3,"InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)",CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O,XWBWIAOWSABHFI-UHFFFAOYSA-N,2,15,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
4311839,"6,8-Dibromo-1',3',3'-trimethylspiro[chromene-2,2'-indole]",435.2,C19H17Br2NO,"InChI=1S/C19H17Br2NO/c1-18(2)14-6-4-5-7-16(14)22(3)19(18)9-8-12-10-13(20)11-15(21)17(12)23-19/h4-11H,1-3H3",CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C(=CC(=C4)Br)Br)C)C,SGACMEJZUBOUBY-UHFFFAOYSA-N,6,6.3,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
4312242,3-(N-Ethyl-3-methoxyanilino)propane-1-sulfonic acid,273.35,C12H19NO4S,"InChI=1S/C12H19NO4S/c1-3-13(8-5-9-18(14,15)16)11-6-4-7-12(10-11)17-2/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16)",CCN(CCCS(=O)(=O)O)C1=CC(=CC=C1)OC,STBWJPWQQLXSCK-UHFFFAOYSA-N,2,1.6,4,2,NA,NA,1,2,NA,NA,302,151,NA,NA,76,151,NA,NA,4,9
4313463,Ethyl 5-amino-1-[(4-methylphenyl)sulfonyl]-1H-pyrazole-4-carboxylate,309.34,C13H15N3O4S,"InChI=1S/C13H15N3O4S/c1-3-20-13(17)11-8-15-16(12(11)14)21(18,19)10-6-4-9(2)5-7-10/h4-8H,3,14H2,1-2H3",CCOC(=O)C1=C(N(N=C1)S(=O)(=O)C2=CC=C(C=C2)C)N,JUHMHPOXZAYYJP-UHFFFAOYSA-N,2,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
4314115,4-Chloro-N-(6-chloropyridin-3-yl)benzamide,267.11,C12H8Cl2N2O,"InChI=1S/C12H8Cl2N2O/c13-9-3-1-8(2-4-9)12(17)16-10-5-6-11(14)15-7-10/h1-7H,(H,16,17)",C1=CC(=CC=C1C(=O)NC2=CN=C(C=C2)Cl)Cl,FOYOGIUAMYSVIT-UHFFFAOYSA-N,7,3.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
4323685,"[1]Benzopyrano[3,4-b]furo[2,3-h][1]benzopyran-6(6aH)-one, 1,2,12,12a-tetrahydro-8,9-dimethoxy-2-(1-methylethyl)-, (2R,6aS,12aS)-",396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3",CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,DTFARBHXORYQBF-UHFFFAOYSA-N,6,4.2,NA,NA,1,7,NA,6,2,NA,NA,NA,83,582,NA,499,166,NA,4,16
4324257,4-(Phosphonomethyl)piperidine-2-carboxylic acid,223.16,C7H14NO5P,"InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)",C1CNC(CC1CP(=O)(O)O)C(=O)O,LPMRCCNDNGONCD-UHFFFAOYSA-N,7,-3.9,1,NA,1,NA,NA,2,NA,NA,89,NA,89,NA,NA,177,NA,NA,3,4
4327536,Hydroxyethylcellulose,806.9,C36H70O19,"InChI=1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3",CC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O,DFJVHKAPIXJTSC-UHFFFAOYSA-N,8,-3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,NA,NA,1,2
4329839,3-[[2-[[2-Amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid,596.7,C29H36N6O6S,"InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)",CSCCC(C(=O)NC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)N,RGYLYUZOGHTBRF-UHFFFAOYSA-N,6,-2.1,1,NA,NA,NA,NA,2,NA,NA,67,NA,NA,NA,NA,134,NA,NA,2,3
4330531,(+/-)-10-Hydroxycamptothecin,364.4,C20H16N2O5,"InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3",CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O,HAWSQZCWOQZXHI-UHFFFAOYSA-N,7,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
4330618,"6'-Butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3",CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,AZSNMRSAGSSBNP-UHFFFAOYSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
4332683,Rac bhff,330.34,C17H21F3O3,"InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3",CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O,RVNOANDLZIIFHB-UHFFFAOYSA-N,8,5.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
4336830,"N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide",331.75,C16H14ClN3O3,"InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)",CC(=O)NNC(=O)N1CC2=CC=CC=C2OC3=C1C=C(C=C3)Cl,KNURFLJTOUGOOQ-UHFFFAOYSA-N,9,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
4345065,6-Amino-2-[[2-[[2-[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide,873,C46H56N12O6,"InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)",CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CN=CN6)N,WZHKXNSOCOQYQX-UHFFFAOYSA-N,6,1.9,2,NA,NA,3,NA,2,NA,NA,130,NA,NA,195,NA,130,NA,NA,3,7
4345957,H-Gly-DL-Asn-DL-Leu-DL-Trp-DL-Ala-DL-xiThr-Gly-DL-His-DL-Phe-DL-Met-NH2,1132.3,C52H73N15O12S,"InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)",CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC3=CN=CN3)C(=O)NC(CC4=CC=CC=C4)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC(=O)N)NC(=O)CN,YPFNACALNKVZNK-UHFFFAOYSA-N,5,-1.6,1,1,NA,NA,NA,3,NA,NA,66,66,NA,NA,NA,199,NA,NA,3,5
4346436,"6,8-Bis(sulfanylidene)-7,9-dihydro-3H-purin-2-one",200.2,C5H4N4OS2,"InChI=1S/C5H4N4OS2/c10-4-7-2-1(3(11)9-4)6-5(12)8-2/h(H4,6,7,8,9,10,11,12)",C12=C(NC(=O)NC1=S)NC(=S)N2,IDHADZLSPDGLOW-UHFFFAOYSA-N,4,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
4349546,Sbfi-AM,1127.1,C56H58N2O23,"InChI=1S/C56H58N2O23/c1-33(59)72-29-76-53(63)37-7-9-41(43(21-37)55(65)78-31-74-35(3)61)49-23-39-25-51(67-5)45(27-47(39)80-49)57-11-15-69-16-12-58(14-18-71-20-19-70-17-13-57)46-28-48-40(26-52(46)68-6)24-50(81-48)42-10-8-38(54(64)77-30-73-34(2)60)22-44(42)56(66)79-32-75-36(4)62/h7-10,21-28H,11-20,29-32H2,1-6H3",CC(=O)OCOC(=O)C1=CC(=C(C=C1)C2=CC3=CC(=C(C=C3O2)N4CCOCCN(CCOCCOCC4)C5=C(C=C6C=C(OC6=C5)C7=C(C=C(C=C7)C(=O)OCOC(=O)C)C(=O)OCOC(=O)C)OC)OC)C(=O)OCOC(=O)C,MWUYLQGOGOLRQS-UHFFFAOYSA-N,4,6.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,2,2
4363642,(2-Hydroxypropyl)-|A-cyclodextrin,1541.5,C63H112O42,"InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3",CC(COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O,ODLHGICHYURWBS-UHFFFAOYSA-N,7,-13,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,269,NA,NA,1,3
4368136,Chondroitin sulphate A,477.4,C14H23NO15S,"InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)",CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O,AVJBPWGFOQAPRH-UHFFFAOYSA-N,3,-4.9,3,NA,NA,1,NA,1,NA,NA,220,NA,NA,73,NA,73,NA,NA,3,5
4369021,Ser-Pro,202.21,C8H14N2O4,"InChI=1S/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CO)N)C(=O)O,WBAXJMCUFIXCNI-WDSKDSINSA-N,6,-3.8,12,NA,NA,NA,NA,1,NA,NA,932,NA,NA,NA,NA,78,NA,NA,2,13
4369188,All-trans-alpha-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2C(=CCCC2(C)C)C)/C)/C,ANVAOWXLWRTKGA-JLTXGRSLSA-N,7,13.6,15,10,NA,8,NA,9,NA,1,869,579,NA,463,NA,521,NA,58,5,43
4369208,(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid,498.7,C22H34N4O5S2,"InChI=1S/C22H34N4O5S2/c1-13(2)18(26-19(27)15(23)12-32)21(29)25-17(11-14-7-5-4-6-8-14)20(28)24-16(22(30)31)9-10-33-3/h4-8,13,15-18,32H,9-12,23H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t15-,16-,17-,18-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CS)N,PCFMKLVXKKAJSV-XSLAGTTESA-N,8,-2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
4369233,Huperzine-A,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m1/s1",C/C=C/1\\[C@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-JRYCNTDSSA-N,8,0,255,47,NA,2,NA,41,NA,1,15735,2900,NA,123,NA,2530,NA,62,5,346
4369319,"(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-Aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S,2R)-1-[[2-[[(1S,2R)-1-[[(1S)-2-(carboxymethylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid",1082.1,C48H63N11O18,"InChI=1S/C48H63N11O18/c1-23(60)40(46(75)51-21-36(64)57-41(24(2)61)47(76)55-32(42(71)52-22-39(69)70)17-26-20-50-29-7-4-3-6-28(26)29)58-43(72)30(13-14-37(65)66)54-45(74)34-8-5-15-59(34)48(77)33(18-38(67)68)56-44(73)31(53-35(63)19-49)16-25-9-11-27(62)12-10-25/h3-4,6-7,9-12,20,23-24,30-34,40-41,50,60-62H,5,8,13-19,21-22,49H2,1-2H3,(H,51,75)(H,52,71)(H,53,63)(H,54,74)(H,55,76)(H,56,73)(H,57,64)(H,58,72)(H,65,66)(H,67,68)(H,69,70)/t23-,24-,30+,31+,32+,33+,34+,40+,41+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)CN)O,YYYJTUAEGPSBSQ-GZCAAYOFSA-N,3,-6.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
4369359,Sitagliptin,407.31,C16H15F6N5O,"InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1",C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)N,MFFMDFFZMYYVKS-SECBINFHSA-N,15,0.7,12,3,1,6,NA,7,2,1,607,152,51,303,NA,354,101,51,7,32
4369456,"[(2R,3R,4R,5R)-5-[(2-Aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",286.18,C7H15N2O8P,"InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5+,6-,7-/m1/s1",C([C@@H]1[C@@H]([C@H]([C@@H](O1)NC(=O)CN)O)O)OP(=O)(O)O,OBQMLSFOUZUIOB-VYNVVFCLSA-N,3,-6.8,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
4369502,(2R)-2-{[6-(Benzyloxy)-9-isopropyl-9H-purin-2-YL]amino}butan-1-OL,355.4,C19H25N5O2,"InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1",CC[C@H](CO)NC1=NC2=C(C(=N1)OCC3=CC=CC=C3)N=CN2C(C)C,HGADNQLEUZSUEJ-OAHLLOKOSA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
4369563,"2',4'-Difluoro-4-hydroxy-5-iodo-1,1'-biphenyl-3-carboxylic acid",376.09,C13H7F2IO3,"InChI=1S/C13H7F2IO3/c14-7-1-2-8(10(15)5-7)6-3-9(13(18)19)12(17)11(16)4-6/h1-5,17H,(H,18,19)",C1=CC(=C(C=C1F)F)C2=CC(=C(C(=C2)I)O)C(=O)O,SSYOLLIRAAWGDJ-UHFFFAOYSA-N,8,5.1,8,1,NA,NA,NA,NA,NA,NA,673,84,NA,NA,NA,NA,NA,NA,2,9
4373083,"Methyl 2-{[(1H-benzimidazol-2-ylsulfanyl)acetyl]amino}-1,3-benzothiazole-6-carboxylate",398.5,C18H14N4O3S2,"InChI=1S/C18H14N4O3S2/c1-25-16(24)10-6-7-13-14(8-10)27-18(21-13)22-15(23)9-26-17-19-11-4-2-3-5-12(11)20-17/h2-8H,9H2,1H3,(H,19,20)(H,21,22,23)",COC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=CC=CC=C4N3,GFJPDUMPOMYPCX-UHFFFAOYSA-N,4,3.9,3,NA,NA,NA,NA,NA,NA,NA,254,NA,NA,NA,NA,NA,NA,NA,1,3
4376763,DI-Tert-butylhydroxyphosphine,162.21,C8H19OP,"InChI=1S/C8H19OP/c1-7(2,3)10(9)8(4,5)6/h9H,1-6H3",CC(C)(C)P(C(C)(C)C)O,RKTKWZAIKQNOIU-UHFFFAOYSA-N,2,1.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
4409396,Acetyl-Ser-Asp-Lys-Pro,487.5,C20H33N5O9,"InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)",CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O,HJDRXEQUFWLOGJ-UHFFFAOYSA-N,5,-5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
4412255,"5-(1,1-Dimethylheptyl)-2-[5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]phenol",376.6,C24H40O3,"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3",CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O,YNZFFALZMRAPHQ-UHFFFAOYSA-N,9,6.1,1,NA,2,2,NA,4,NA,NA,67,NA,134,134,NA,268,NA,NA,4,9
4418610,H-Phe-D-met-arg-phe-NH2,598.8,C29H42N8O4S,"InChI=1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)",CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)N,WCSPDMCSKYUFBX-UHFFFAOYSA-N,2,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
4421864,"2,3-Dihydrothieno[3,4-b][1,4]dioxine",142.18,C6H6O2S,"InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2",C1COC2=CSC=C2O1,GKWLILHTTGWKLQ-UHFFFAOYSA-N,6,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
4429808,4-(Triphenylphosphonio)butyric acid,349.4,C22H22O2P,"InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1",C1=CC=C(C=C1)[P+](CCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3,WFPBWVIGMPXUGH-UHFFFAOYSA-O,2,4.5,1,NA,NA,1,NA,1,NA,NA,89,NA,NA,100,NA,100,NA,NA,3,3
4432628,Di(N-succinimidyl) glutarate,326.26,C13H14N2O8,InChI=1S/C13H14N2O8/c16-8-4-5-9(17)14(8)22-12(20)2-1-3-13(21)23-15-10(18)6-7-11(15)19/h1-7H2,C1CC(=O)N(C1=O)OC(=O)CCCC(=O)ON2C(=O)CCC2=O,LNQHREYHFRFJAU-UHFFFAOYSA-N,5,-1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
4432690,Glucobay,645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3",CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO,XUFXOAAUWZOOIT-UHFFFAOYSA-N,12,-8.5,23,8,NA,NA,NA,13,NA,1,1173,408,NA,NA,NA,663,NA,51,4,45
4440434,N-Methylactinodaphnine,325.4,C19H19NO4,"InChI=1S/C19H19NO4/c1-20-4-3-10-7-16-19(24-9-23-16)18-12-8-15(22-2)14(21)6-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3",CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)OC)O)OCO3,MPWZJVCAMFAIGV-UHFFFAOYSA-N,5,2.9,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
4454245,Cys-tyr-phe-gln-asn-cys-pro-arg,1028.2,C44H61N13O12S2,"InChI=1S/C44H61N13O12S2/c45-26-21-70-71-22-32(42(67)57-17-5-9-33(57)41(66)52-28(43(68)69)8-4-16-50-44(48)49)56-40(65)31(20-35(47)60)55-37(62)27(14-15-34(46)59)51-38(63)30(18-23-6-2-1-3-7-23)54-39(64)29(53-36(26)61)19-24-10-12-25(58)13-11-24/h1-3,6-7,10-13,26-33,58H,4-5,8-9,14-22,45H2,(H2,46,59)(H2,47,60)(H,51,63)(H,52,66)(H,53,61)(H,54,64)(H,55,62)(H,56,65)(H,68,69)(H4,48,49,50)",C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)O,SXYIOPJBWYQZRQ-UHFFFAOYSA-N,4,-5.8,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
4454759,"6-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexane-1,2,3,4,5-pentol",344.31,C12H24O11,"InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2",C(C1C(C(C(C(O1)OCC(C(C(C(CO)O)O)O)O)O)O)O)O,SERLAGPUMNYUCK-UHFFFAOYSA-N,11,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
4463283,Isosakuranetin-7-neohesperidoside,594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,NLAWPKPYBMEWIR-UHFFFAOYSA-N,5,-0.2,3,NA,NA,NA,NA,2,NA,NA,232,NA,NA,NA,NA,155,NA,NA,2,5
4476323,Kurasoin A,254.28,C16H14O3,"InChI=1S/C16H14O3/c17-14-8-6-13(7-9-14)11-16(19)15(18)10-12-4-2-1-3-5-12/h1-9,17H,10-11H2",C1=CC=C(C=C1)CC(=O)C(=O)CC2=CC=C(C=C2)O,PJJNUMKZYDTVRG-UHFFFAOYSA-N,4,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
4476692,1-(2-Amino-3-phenylpropanoyl)-N-[1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide,451,C21H31ClN6O3,"InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)",C1CC(N(C1)C(=O)C(CC2=CC=CC=C2)N)C(=O)NC(CCCN=C(N)N)C(=O)CCl,KWPACVJPAFGBEQ-UHFFFAOYSA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
4479247,2-Amino-2-(2-methylenecyclopropyl)acetic acid,127.14,C6H9NO2,"InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)",C=C1CC1C(C(=O)O)N,MPIZVHPMGFWKMJ-UHFFFAOYSA-N,4,-2.8,2,NA,1,NA,NA,2,1,NA,141,NA,70,NA,NA,141,70,NA,4,6
4479912,Sulforaphane glucosinolate,437.5,C12H23NO10S3,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)",CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O,GMMLNKINDDUDCF-UHFFFAOYSA-N,4,-2.1,5,NA,NA,5,NA,11,NA,NA,337,NA,NA,337,NA,742,NA,NA,3,21
4481259,Cyanidin 3-galactoside,449.4,C21H21O11,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O,RKWHWFONKJEUEF-UHFFFAOYSA-O,6,NULL,1,NA,NA,1,NA,NA,NA,NA,73,NA,NA,73,NA,NA,NA,NA,2,2
4481785,CID 4481785,343.5,C22H33NO2,"InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3",CCN1CC2(CCCC34C2CC(C31)C56C4C(C(CC5)C(=C)C6O)O)C,OVXLNQAYPUEDSI-UHFFFAOYSA-N,4,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
4482010,(+)-Lithospermic acid,538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-UHFFFAOYSA-N,4,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
4482272,Salannin(P),596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3",CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C(C4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-UHFFFAOYSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
4483043,Officinalisinin I,921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3",CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O,SORUXVRKWOHYEO-UHFFFAOYSA-N,4,0.7,2,6,NA,NA,NA,NA,NA,NA,153,459,NA,NA,NA,NA,NA,NA,2,8
4483635,Netoginsenoside R1,933.1,C47H80O18,"InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C,LLPWNQMSUYAGQI-UHFFFAOYSA-N,4,1.1,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
4483645,"beta-D-Galactopyranoside, (3beta,4alpha,16beta)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-beta-D-glucopyranosyl-",781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3",CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O,KYWSCMDFVARMPN-UHFFFAOYSA-N,6,2.5,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
4485134,Cleistanthin,540.5,C28H28O11,"InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3",COC1COC(C(C1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6,FCOQWUOWHWHTJP-UHFFFAOYSA-N,8,3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,1,2
4486241,"1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazoline-3,7-diol",204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2",C1CN2CC3=C(C=CC(=C3)O)N=C2C1O,WEFMOGRHGUPGMA-UHFFFAOYSA-N,3,0.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
4486617,Aposcopolamine,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3",CN1C2CC(CC1C3C2O3)OC(=O)C(=C)C4=CC=CC=C4,JJNVDCBKBUSUII-UHFFFAOYSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
4490594,5-[[4-(2-Hydroxyethyl)piperazin-1-yl]methyl]quinolin-8-ol,287.36,C16H21N3O2,"InChI=1S/C16H21N3O2/c20-11-10-18-6-8-19(9-7-18)12-13-3-4-15(21)16-14(13)2-1-5-17-16/h1-5,20-21H,6-12H2",C1CN(CCN1CCO)CC2=C3C=CC=NC3=C(C=C2)O,XIXFNVDWEWCEOI-UHFFFAOYSA-N,5,1,12,3,4,13,NA,13,4,2,970,243,323,1051,NA,1051,323,162,7,51
4490623,"5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-, (4R,4aR,5R,7S,9S,10S,10aR,11S,12S)-",319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)",C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O,CFMYXEVWODSLAX-UHFFFAOYSA-N,11,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
4521392,"4-(4-(Benzo[d][1,3]dioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl)benzamide",384.4,C22H16N4O3,"InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)",C1OC2=C(O1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5,FHYUGAJXYORMHI-UHFFFAOYSA-N,8,2.7,6,NA,1,5,NA,13,NA,NA,348,NA,58,290,NA,753,NA,NA,4,25
4526188,CID 4526188,615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3",CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-UHFFFAOYSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
4531494,1-[2-[Tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid,505.6,C30H35NO6,"InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)",COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCCC(C4)C(=O)O,VDLDUZLDZBVOAS-UHFFFAOYSA-N,6,2.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
4532985,2-Pyrrolidin-1-yl-N-[4-[[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]methyl]phenyl]acetamide,420.5,C25H32N4O2,"InChI=1S/C25H32N4O2/c30-24(18-28-13-1-2-14-28)26-22-9-5-20(6-10-22)17-21-7-11-23(12-8-21)27-25(31)19-29-15-3-4-16-29/h5-12H,1-4,13-19H2,(H,26,30)(H,27,31)",C1CCN(C1)CC(=O)NC2=CC=C(C=C2)CC3=CC=C(C=C3)NC(=O)CN4CCCC4,YNNKKMKHXXUFLP-UHFFFAOYSA-N,7,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
4534086,Carbamimidothioic acid 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester,331.4,C16H17N3O3S,"InChI=1S/C16H17N3O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21/h1-8H,9-11H2,(H3,17,18)",C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-],UMJUNUMSJDTYTM-UHFFFAOYSA-N,6,3.4,1,NA,NA,NA,NA,4,NA,NA,64,NA,NA,NA,NA,255,NA,NA,2,5
4564402,1-[2-[4-Methoxy-3-[3-(4-methoxyphenyl)propoxy]phenyl]ethyl]imidazole,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-25-20-8-5-18(6-9-20)4-3-15-27-22-16-19(7-10-21(22)26-2)11-13-24-14-12-23-17-24/h5-10,12,14,16-17H,3-4,11,13,15H2,1-2H3",COC1=CC=C(C=C1)CCCOC2=C(C=CC(=C2)CCN3C=CN=C3)OC,FCBRFERWWOBAJC-UHFFFAOYSA-N,4,4.1,1,1,NA,NA,1,2,1,NA,74,74,NA,NA,74,148,74,NA,5,6
4581094,"1,6-Dioxecane-2,5-dione",172.18,C8H12O4,InChI=1S/C8H12O4/c9-7-3-4-8(10)12-6-2-1-5-11-7/h1-6H2,C1CCOC(=O)CCC(=O)OC1,ZMKVBUOZONDYBW-UHFFFAOYSA-N,5,0.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
4586441,"11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3",CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)COC,RBSZCNOWHDHRFZ-UHFFFAOYSA-N,2,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
4604180,"2-[[3-[2-[(3,4-Dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",630.5,C24H38O19,"InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2",C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O,MJQHZNBUODTQTK-UHFFFAOYSA-N,5,-6.5,63,14,20,39,NA,85,2,1,2481,551,788,1536,NA,3347,79,39,7,224
4608830,1-(5-Bromo-2-hydroxy-4-methoxyphenyl)ethanone,245.07,C9H9BrO3,"InChI=1S/C9H9BrO3/c1-5(11)6-3-7(10)9(13-2)4-8(6)12/h3-4,12H,1-2H3",CC(=O)C1=CC(=C(C=C1O)OC)Br,KFFNBIVASILHIH-UHFFFAOYSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
4615423,p-Cresol sulfate,188.2,C7H8O4S,"InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)",CC1=CC=C(C=C1)OS(=O)(=O)O,WGNAKZGUSRVWRH-UHFFFAOYSA-N,7,1.3,NA,1,NA,2,NA,3,NA,NA,NA,61,NA,121,NA,182,NA,NA,3,6
4616292,"18-Hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",482.5,C28H26N4O4,"InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)",CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC,PBCZSGKMGDDXIJ-UHFFFAOYSA-N,9,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
4620597,N-Succinimidyl 3-maleimidopropionate,266.21,C11H10N2O6,"InChI=1S/C11H10N2O6/c14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h1-2H,3-6H2",C1CC(=O)N(C1=O)OC(=O)CCN2C(=O)C=CC2=O,JKHVDAUOODACDU-UHFFFAOYSA-N,5,-1.6,2,NA,NA,4,NA,8,NA,NA,115,NA,NA,230,NA,460,NA,NA,3,14
4631411,2-[[2-[[2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid,486.6,C18H38N12O4,"InChI=1S/C18H38N12O4/c19-10(4-1-7-26-16(20)21)13(31)29-11(5-2-8-27-17(22)23)14(32)30-12(15(33)34)6-3-9-28-18(24)25/h10-12H,1-9,19H2,(H,29,31)(H,30,32)(H,33,34)(H4,20,21,26)(H4,22,23,27)(H4,24,25,28)",C(CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N)CN=C(N)N,XPSGESXVBSQZPL-UHFFFAOYSA-N,1,-8.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
4633677,"5-Isoxazoleacetic acid, 4,5-dihydro-3-(4-hydroxyphenyl)-, methyl ester",235.24,C12H13NO4,"InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,14H,6-7H2,1H3",COC(=O)CC1CC(=NO1)C2=CC=C(C=C2)O,AIXMJTYHQHQJLU-UHFFFAOYSA-N,8,1.3,4,NA,NA,NA,NA,1,NA,NA,273,NA,NA,NA,NA,68,NA,NA,2,5
4635494,4-O-Feruloylquinic acid,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)",COC1=C(C=CC(=C1)C=CC(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O,VTMFDSJJVNQXLT-UHFFFAOYSA-N,2,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
4641263,"8-Hydroxy-N,N,N',N',N'',N''-hexamethylpyrene-1,3,6-trisulfonamide",539.7,C22H25N3O7S3,"InChI=1S/C22H25N3O7S3/c1-23(2)33(27,28)18-11-17(26)13-7-8-15-19(34(29,30)24(3)4)12-20(35(31,32)25(5)6)16-10-9-14(18)21(13)22(15)16/h7-12,26H,1-6H3",CN(C)S(=O)(=O)C1=CC(=C2C=CC3=C(C=C(C4=C3C2=C1C=C4)O)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C,IMRMTOQIIAICNM-UHFFFAOYSA-N,5,2.1,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
4652311,Pentafluorophenyl diphenylphosphinate,384.2,C18H10F5O2P,"InChI=1S/C18H10F5O2P/c19-13-14(20)16(22)18(17(23)15(13)21)25-26(24,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H",C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)OC3=C(C(=C(C(=C3F)F)F)F)F,OOWSDKUFKGVADH-UHFFFAOYSA-N,3,4.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
4655876,Cryptomeridiol,240.38,C15H28O2,"InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3",CC12CCCC(C1CC(CC2)C(C)(C)O)(C)O,LKKDASYGWYYFIK-UHFFFAOYSA-N,7,3,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
4659569,Tolcapone,273.24,C14H11NO5,"InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3",CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],MIQPIUSUKVNLNT-UHFFFAOYSA-N,15,3.3,7,3,NA,219,NA,13,37,NA,440,188,NA,13753,NA,816,2324,NA,5,279
4660557,Bromantane,306.24,C16H20BrN,"InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2",C1C2CC3CC1CC(C2)C3NC4=CC=C(C=C4)Br,LWJALJDRFBXHKX-UHFFFAOYSA-N,9,5,1,NA,NA,2,NA,NA,NA,NA,78,NA,NA,157,NA,NA,NA,NA,2,3
4660579,"8,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)",CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C,KLHSKTMVSOWVLD-UHFFFAOYSA-N,5,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
4660830,"4-[2-(4-Iodophenyl)-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzene-1,3-disulfonic acid",630.4,C19H13IN5O8S2,"InChI=1S/C19H12IN5O8S2/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(34(28,29)30)11-18(17)35(31,32)33/h1-11H,(H-,28,29,30,31,32,33)/p+1",C1=CC(=CC=C1N2N=C(N=[N+]2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)I,LIMPJIHRFMKDGB-UHFFFAOYSA-O,1,4.3,6,NA,1,4,NA,16,NA,NA,314,NA,52,210,NA,838,NA,NA,4,27
4675622,"3-Nitrobenzene-1,2-diol",155.11,C6H5NO4,"InChI=1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H",C1=CC(=C(C(=C1)O)O)[N+](=O)[O-],YHKWFDPEASWKFQ-UHFFFAOYSA-N,6,1.2,NA,NA,NA,26,NA,3,3,NA,NA,NA,NA,1996,NA,230,230,NA,3,32
4678529,"7-Methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3",CC1(CC(C2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-UHFFFAOYSA-N,3,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
4679312,(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-(4-chlorophenoxy)butanoate,337.8,C18H24ClNO3,"InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3",CCC(C(=O)OC1CC2CCC(C1)N2C)OC3=CC=C(C=C3)Cl,WTPAXDRULIZRDJ-UHFFFAOYSA-N,7,4.6,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
4694339,5-(6-Chloro-3-pyridinyl)-9-azabicyclo[4.2.1]non-4-ene,234.72,C13H15ClN2,"InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2",C1CC2CCC(N2)C(=C1)C3=CN=C(C=C3)Cl,TVSNVPGPFGAKPT-UHFFFAOYSA-N,8,2.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
4694355,(RS)-Apica,257.18,C10H12NO5P,"InChI=1S/C10H12NO5P/c11-10(9(12)13)4-3-6-5-7(17(14,15)16)1-2-8(6)10/h1-2,5H,3-4,11H2,(H,12,13)(H2,14,15,16)",C1CC(C2=C1C=C(C=C2)P(=O)(O)O)(C(=O)O)N,ZNQZXIHSJUDIKL-UHFFFAOYSA-N,6,-3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
4787937,N-(4-(2-Benzoylhydrazinecarbonyl)benzyl)-3-chloro-4-fluorobenzenesulfonamide,461.9,C21H17ClFN3O4S,"InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)",C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC(=C(C=C3)F)Cl,FYIBXBFDXNPBSF-UHFFFAOYSA-N,9,3.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,83,NA,165,NA,NA,2,3
4872981,Sternbin,302.28,C16H14O6,"InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3",COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=C(C=C3)O)O)O,DSAJORLEPQBKDA-UHFFFAOYSA-N,6,2.4,4,2,NA,NA,NA,2,NA,NA,347,173,NA,NA,NA,173,NA,NA,3,8
4908365,1-[(5-Chloro-1H-indol-2-yl)carbonyl]-4-methylpiperazine,277.75,C14H16ClN3O,"InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3",CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl,HUQJRYMLJBBEDO-UHFFFAOYSA-N,9,2.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,NA,NA,1,2
4995032,"Carbamodithioic acid, methyl ester",107.2,C2H5NS2,"InChI=1S/C2H5NS2/c1-5-2(3)4/h1H3,(H2,3,4)",CSC(=S)N,PLMHQXSIADFDIE-UHFFFAOYSA-N,6,0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
4995951,CID 4995951,392.4,C23H24N2O4,"InChI=1S/C23H24N2O4/c1-4-28-23(26)20-13(2)24-18-7-8-19-17(21(18)20)12-25-10-9-14-11-15(27-3)5-6-16(14)22(25)29-19/h5-8,11,22,24H,4,9-10,12H2,1-3H3",CCOC(=O)C1=C(NC2=C1C3=C(C=C2)OC4C5=C(CCN4C3)C=C(C=C5)OC)C,VDDUJINYXKGZLV-UHFFFAOYSA-N,7,3.9,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
5001542,"3-Azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid",171.15,C7H9NO4,"InChI=1S/C7H9NO4/c9-6(10)4-2-1-8-5(3(2)4)7(11)12/h2-5,8H,1H2,(H,9,10)(H,11,12)",C1C2C(C2C(=O)O)C(N1)C(=O)O,UNNFLFDQCHJXPI-UHFFFAOYSA-N,1,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5003929,Eeyarestatin I,630.4,C27H25Cl2N7O7,"InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)",CC1(C(N(C(=O)N1CC(=O)NN=CC=CC2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)N(C(=O)NC4=CC=C(C=C4)Cl)O)C,JTUXTPWYZXWOIB-UHFFFAOYSA-N,7,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5005498,Alsterpaullone,293.28,C16H11N3O3,"InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)",C1C2=C(C3=CC=CC=C3NC1=O)NC4=C2C=C(C=C4)[N+](=O)[O-],OLUKILHGKRVDCT-UHFFFAOYSA-N,9,2.4,4,NA,NA,1,NA,3,NA,NA,306,NA,NA,77,NA,230,NA,NA,3,8
5009757,[6-(Dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium,401.5,C25H25N2O3,"InChI=1S/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=CC=CC=C4C(=O)OC,WAWRKBQQBUDAMY-UHFFFAOYSA-N,4,3.3,3,NA,2,6,NA,9,1,NA,201,NA,134,402,NA,604,67,NA,5,21
5012758,N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-2-oxopiperidine-3-carboxamide,301.34,C16H19N3O3,"InChI=1S/C16H19N3O3/c20-11-3-4-14-13(8-11)10(9-19-14)5-7-18-16(22)12-2-1-6-17-15(12)21/h3-4,8-9,12,19-20H,1-2,5-7H2,(H,17,21)(H,18,22)",C1CC(C(=O)NC1)C(=O)NCCC2=CNC3=C2C=C(C=C3)O,ZIMKJLALTRLXJO-UHFFFAOYSA-N,5,1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
5022489,2-Amino-2-(3-methyl-4-phosphonophenyl)propanoic acid,259.2,C10H14NO5P,"InChI=1S/C10H14NO5P/c1-6-5-7(10(2,11)9(12)13)3-4-8(6)17(14,15)16/h3-5H,11H2,1-2H3,(H,12,13)(H2,14,15,16)",CC1=C(C=CC(=C1)C(C)(C(=O)O)N)P(=O)(O)O,LLEOLNUKLKCAFG-UHFFFAOYSA-N,4,-3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
5024764,"2,6-Ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)CO,XLWJPQQFJNGUPA-UHFFFAOYSA-N,9,5.7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5032001,"N'-(1-Adamantyl)propane-1,3-diamine",208.34,C13H24N2,"InChI=1S/C13H24N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1-9,14H2",C1C2CC3CC1CC(C2)(C3)NCCCN,PEISMEIIGOUEOP-UHFFFAOYSA-N,5,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5038679,"4-Naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide",376.5,C22H20N2O2S,"InChI=1S/C22H20N2O2S/c23-27(25,26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H2,23,25,26)",C1C=CC2C1C(NC3=C2C=C(C=C3)S(=O)(=O)N)C4=CC=CC5=CC=CC=C54,SIZWDJIHABLBSP-UHFFFAOYSA-N,5,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
5040063,Propyl pyrazole triol,386.4,C24H22N2O3,"InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3",CCCC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,IOTXSIGGFRQYKW-UHFFFAOYSA-N,9,5.5,5,1,NA,1,NA,5,1,NA,326,65,NA,65,NA,326,65,NA,5,13
5048409,6-CFDA N-succinimidyl ester,557.5,C29H19NO11,"InChI=1S/C29H19NO11/c1-14(31)37-17-4-7-20-23(12-17)39-24-13-18(38-15(2)32)5-8-21(24)29(20)22-11-16(3-6-19(22)28(36)40-29)27(35)41-30-25(33)9-10-26(30)34/h3-8,11-13H,9-10H2,1-2H3",CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=C(C=CC(=C5)C(=O)ON6C(=O)CCC6=O)C(=O)O3,JGPOSNWWINVNFV-UHFFFAOYSA-N,5,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
5049161,"Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate",431.6,C21H25N3O3S2,"InChI=1S/C21H25N3O3S2/c1-2-27-17(25)14-28-21-22-18-15-8-3-4-9-16(15)29-19(18)20(26)24(21)13-7-12-23-10-5-6-11-23/h3-4,8-9H,2,5-7,10-14H2,1H3",CCOC(=O)CSC1=NC2=C(C(=O)N1CCCN3CCCC3)SC4=CC=CC=C42,SKDRHRAYBYQVNU-UHFFFAOYSA-N,8,4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
5052387,4-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]benzoic Acid,395.26,C15H14N3O8P,"InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)",CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)C(=O)O)COP(=O)(O)O)C=O)O,NPBWMMRUXMTIRC-UHFFFAOYSA-N,8,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5066078,"3-[9-(Carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid",1036.3,C53H93N7O13,"InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)",CC(C)CCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O,NJGWOFRZMQRKHT-UHFFFAOYSA-N,4,8.8,2,NA,NA,NA,NA,2,NA,NA,127,NA,NA,NA,NA,127,NA,NA,2,4
5070783,Meranzin hydrate,278.3,C15H18O5,"InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3",CC(C)(C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O,KGGUASRIGLRPAX-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
5073229,4-(1H-Pyrazol-4-yl)pyrimidine,146.15,C7H6N4,"InChI=1S/C7H6N4/c1-2-8-5-9-7(1)6-3-10-11-4-6/h1-5H,(H,10,11)",C1=CN=CN=C1C2=CNN=C2,XHWTWNCQBNQUDK-UHFFFAOYSA-N,6,0.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
5074902,"Syntide-2, Protein Kinase Substrate",1507.8,C68H122N20O18,"InChI=1S/C68H122N20O18/c1-35(2)29-46(83-57(95)42-21-16-26-73-42)60(98)77-40(10)56(94)81-44(22-17-27-74-68(71)72)59(97)87-54(41(11)90)65(103)84-47(30-36(3)4)61(99)85-49(34-89)62(100)86-53(38(7)8)64(102)78-39(9)55(93)75-32-52(92)80-48(31-37(5)6)66(104)88-28-18-23-50(88)63(101)76-33-51(91)79-43(19-12-14-24-69)58(96)82-45(67(105)106)20-13-15-25-70/h35-50,53-54,73,89-90H,12-34,69-70H2,1-11H3,(H,75,93)(H,76,101)(H,77,98)(H,78,102)(H,79,91)(H,80,92)(H,81,94)(H,82,96)(H,83,95)(H,84,103)(H,85,99)(H,86,100)(H,87,97)(",CC(C)CC(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O)NC(=O)C2CCCN2,NKBRRWBNPNUBDD-UHFFFAOYSA-N,2,-4.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5079496,(+)-Muscarine,174.26,C9H20NO2,"InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1",CC1C(CC(O1)C[N+](C)(C)C)O,UQOFGTXDASPNLL-UHFFFAOYSA-N,6,0.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5081913,"N-(3,5-Bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide",383.67,C15H8ClF6NO2,"InChI=1S/C15H8ClF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)",C1=CC(=C(C=C1Cl)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O,CHILCFMQWMQVAL-UHFFFAOYSA-N,9,6.2,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
5087854,"(15-Ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl)methanol",308.4,C20H24N2O,"InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3",CC=C1CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)CO,UVWQYWHKTZABSO-UHFFFAOYSA-N,3,2,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
5089889,Procyanidin A1,576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2",C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-UHFFFAOYSA-N,4,2.4,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,NA,NA,NA,NA,NA,1,2
5091655,N-Succinimidyl 6-Maleimidohexanoate,308.29,C14H16N2O6,"InChI=1S/C14H16N2O6/c17-10-5-6-11(18)15(10)9-3-1-2-4-14(21)22-16-12(19)7-8-13(16)20/h5-6H,1-4,7-9H2",C1CC(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O,VLARLSIGSPVYHX-UHFFFAOYSA-N,5,-0.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
5113032,"6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide",248.71,C13H13ClN2O,"InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)",C1CC(C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N,FUZYTVDVLBBXDL-UHFFFAOYSA-N,11,2.5,10,3,9,3,NA,27,NA,NA,606,182,545,182,NA,1635,NA,NA,5,52
5121507,2-Octahydroisoquinolin-2(1H)-ylethanamine,182.31,C11H22N2,"InChI=1S/C11H22N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h10-11H,1-9,12H2",C1CCC2CN(CCC2C1)CCN,UNOSOYOFHHRTED-UHFFFAOYSA-N,1,1.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
5126051,"7-Hydroxyimino-1,7a-dihydrocyclopropa[b][1]benzopyran-1a-carboxylic acid ethyl ester",247.25,C13H13NO4,"InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3",CCOC(=O)C12CC1C(=NO)C3=CC=CC=C3O2,FXCTZFMSAHZQTR-UHFFFAOYSA-N,3,1.9,4,1,NA,1,2,5,2,NA,301,75,NA,75,150,376,150,NA,6,15
5148061,"5-Amino-5,6,7,8-tetrahydroquinolin-2(1H)-one",164.2,C9H12N2O,"InChI=1S/C9H12N2O/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h4-5,7H,1-3,10H2,(H,11,12)",C1CC(C2=C(C1)NC(=O)C=C2)N,CEXVAVXEVFFVEE-UHFFFAOYSA-N,3,-0.6,9,1,NA,1,NA,5,NA,NA,748,83,NA,83,NA,416,NA,NA,4,16
5148108,"(13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxy-3-methoxyphenyl)acetate",628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3",CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-UHFFFAOYSA-N,5,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
5150855,(Methylideneamino)thiourea,103.15,C2H5N3S,"InChI=1S/C2H5N3S/c1-4-5-2(3)6/h1H2,(H3,3,5,6)",C=NNC(=S)N,WRMIJRQJYVDWRZ-UHFFFAOYSA-N,4,1.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,90,NA,90,90,NA,3,3
5167689,H-DL-Phe-DL-Leu-DL-Phe-DL-Gln-DL-Pro-DL-Gln-DL-Arg-DL-Phe-NH2,1081.3,C54H76N14O10,"InChI=1S/C54H76N14O10/c1-32(2)28-41(66-47(72)36(55)29-33-14-6-3-7-15-33)50(75)67-42(31-35-18-10-5-11-19-35)51(76)64-39(23-25-45(57)70)53(78)68-27-13-21-43(68)52(77)63-38(22-24-44(56)69)49(74)62-37(20-12-26-61-54(59)60)48(73)65-40(46(58)71)30-34-16-8-4-9-17-34/h3-11,14-19,32,36-43H,12-13,20-31,55H2,1-2H3,(H2,56,69)(H2,57,70)(H2,58,71)(H,62,74)(H,63,77)(H,64,76)(H,65,73)(H,66,72)(H,67,75)(H4,59,60,61)",CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=CC=C4)N,HWYCFZUSOBOBIN-UHFFFAOYSA-N,4,-0.3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,75,NA,75,75,NA,3,3
5170952,"N-(8-Methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide",233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-3-14(16)15-11-8-7-10-5-4-6-13(17-2)12(10)9-11/h4-6,11H,3,7-9H2,1-2H3,(H,15,16)",CCC(=O)NC1CCC2=C(C1)C(=CC=C2)OC,RVIGBTUDFAGRTQ-UHFFFAOYSA-N,8,2.4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,1,2
5174122,3-Hydroxychromen-4-one,162.14,C9H6O3,"InChI=1S/C9H6O3/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5,10H",C1=CC=C2C(=C1)C(=O)C(=CO2)O,DCMHKQKYWBSFKE-UHFFFAOYSA-N,4,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5179132,Chromomycin A,1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3",CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-UHFFFAOYSA-N,8,2.3,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,NA,NA,NA,1,2
5182413,"2-Naphthyl 3,5-dinitrobenzoate",338.27,C17H10N2O6,InChI=1S/C17H10N2O6/c20-17(13-7-14(18(21)22)10-15(8-13)19(23)24)25-16-6-5-11-3-1-2-4-12(11)9-16/h1-10H,C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-],GTURDWLFGLJWBT-UHFFFAOYSA-N,2,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5182942,4-Oxonon-2-enoic Acid,170.21,C9H14O3,"InChI=1S/C9H14O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-7H,2-5H2,1H3,(H,11,12)",CCCCCC(=O)C=CC(=O)O,QHYBPAALYZNWPK-UHFFFAOYSA-N,4,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5191289,1-(6-Chloro-5-fluoro-1-indolyl)-2-propanamine,226.68,C11H12ClFN2,"InChI=1S/C11H12ClFN2/c1-7(14)6-15-3-2-8-4-10(13)9(12)5-11(8)15/h2-5,7H,6,14H2,1H3",CC(CN1C=CC2=CC(=C(C=C21)Cl)F)N,XJJZQXUGLLXTHO-UHFFFAOYSA-N,7,2.2,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,156,NA,NA,78,NA,2,3
5196231,"Methyl 3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate",542.5,C24H30O14,"InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3",COC(=O)C1=COC(C(C1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O,SMTKSCGLXONVGL-UHFFFAOYSA-N,4,-0.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
5212431,(2S)-5-(Diaminomethylideneamino)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid,455.5,C23H29N5O5,"InChI=1S/C23H29N5O5/c24-22(25)26-13-7-12-18(21(30)31)27-20(29)19(14-16-8-3-1-4-9-16)28-23(32)33-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,27,29)(H,28,32)(H,30,31)(H4,24,25,26)",C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)OCC2=CC=CC=C2,XHGIWCXAACQYGK-UHFFFAOYSA-N,2,0.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5218788,6-Methyl-2-(phenylazo)-3-pyridinol,213.23,C12H11N3O,"InChI=1S/C12H11N3O/c1-9-7-8-11(16)12(13-9)15-14-10-5-3-2-4-6-10/h2-8,16H,1H3",CC1=NC(=C(C=C1)O)N=NC2=CC=CC=C2,LOCPVWIREQIGNQ-UHFFFAOYSA-N,9,3,1,NA,NA,1,NA,3,NA,NA,84,NA,NA,84,NA,252,NA,NA,3,5
5224207,2-Chloro-3-(trifluoromethyl)benzylamine,209.59,C8H7ClF3N,"InChI=1S/C8H7ClF3N/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3H,4,13H2",C1=CC(=C(C(=C1)C(F)(F)F)Cl)CN,GRFVQNWTQVWNBY-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5231402,"1,2-Dihydroquinoline",131.17,C9H9N,"InChI=1S/C9H9N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-6,10H,7H2",C1C=CC2=CC=CC=C2N1,IRFSXVIRXMYULF-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5231474,N-(Hydroxyamino)-N-phenylhydroxylamine,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c9-7-8(10)6-4-2-1-3-5-6/h1-5,7,9-10H",C1=CC=C(C=C1)N(NO)O,TZXQHGFQXBLNCD-UHFFFAOYSA-N,2,0.8,11,18,NA,6,NA,5,NA,1,586,959,NA,320,NA,267,NA,53,5,41
5231957,Tetrahydropyrimidine,84.12,C4H8N2,"InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h1-2,5-6H,3-4H2",C1C=CNCN1,OTPDWCMLUKMQNO-UHFFFAOYSA-N,4,0,4,NA,NA,NA,NA,NA,NA,NA,304,NA,NA,NA,NA,NA,NA,NA,1,4
5232078,Bis(3-methoxysalicylidene)ethylenediamine,328.4,C18H20N2O4,"InChI=1S/C18H20N2O4/c1-23-15-7-3-5-13(17(15)21)11-19-9-10-20-12-14-6-4-8-16(24-2)18(14)22/h3-8,11-12,21-22H,9-10H2,1-2H3",COC1=CC=CC(=C1O)C=NCCN=CC2=C(C(=CC=C2)OC)O,POOCDAFRRKDABS-UHFFFAOYSA-N,5,2,6,NA,NA,3,NA,9,NA,NA,425,NA,NA,213,NA,638,NA,NA,3,18
5232593,Imidazol-2-ylidene,70.09,C3H6N2,"InChI=1S/C3H6N2/c1-2-5-3-4-1/h1-2,4-5H,3H2",C1NC=CN1,LWTIGYSPAXKMDG-UHFFFAOYSA-N,5,0.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,2,2
5235506,Methyl 4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate,424.4,C24H24O7,"InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3",CC(=CCC1=C(C=CC(=C1)CC2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C,NGOLMNWQNHWEKU-UHFFFAOYSA-N,5,4.4,3,NA,NA,NA,NA,3,NA,NA,225,NA,NA,NA,NA,225,NA,NA,2,6
5246559,Tetrahydroquinazoline,134.18,C8H10N2,"InChI=1S/C8H10N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-4,9-10H,5-6H2",C1C2=CC=CC=C2NCN1,PKORYTIUMAOPED-UHFFFAOYSA-N,4,1.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
5248373,"1,5-Diazacyclooctane",114.19,C6H14N2,"InChI=1S/C6H14N2/c1-3-7-5-2-6-8-4-1/h7-8H,1-6H2",C1CNCCCNC1,HTSQWLLKIZBMEO-UHFFFAOYSA-N,3,-0.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5248753,8-Bromo-9-ethyladenine,242.08,C7H8BrN5,"InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)",CCN1C2=NC=NC(=C2N=C1Br)N,GACDSQLJMZANKT-UHFFFAOYSA-N,8,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
5251896,1-[2-[(3-Hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile,303.4,C17H25N3O2,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2",C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,SYOKIDBDQMKNDQ-UHFFFAOYSA-N,11,0.9,9,5,1,5,NA,4,1,NA,502,279,56,279,NA,223,56,NA,6,25
5256168,Methanethiosulfonate,112.18,CH4O2S2,"InChI=1S/CH4O2S2/c1-5(2,3)4/h1H3,(H,2,3,4)",CS(=O)(=S)O,FHBSGPWHCCIQPG-UHFFFAOYSA-N,6,0.8,2,NA,NA,NA,NA,2,NA,NA,147,NA,NA,NA,NA,147,NA,NA,2,4
5270538,"Ethyl 1-hydroxy-1H-1,2,3-triazole-4-carboxylate",157.13,C5H7N3O3,"InChI=1S/C5H7N3O3/c1-2-11-5(9)4-3-8(10)7-6-4/h3,10H,2H2,1H3",CCOC(=O)C1=CN(N=N1)O,FIRHQRGFVOSDDY-UHFFFAOYSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5270588,Ircinal A,410.6,C26H38N2O2,"InChI=1S/C26H38N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,19,22-24,30H,2-3,5-6,8-10,12-16,18,20H2/b4-1-,11-7-/t22-,23-,24+,25-,26-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C=O,VGYIUIBYSYNRNZ-ZDWSRKPSSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
5270604,"(3S,6Ar,6bR,8aR,12S,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24+,25?,27-,28+,29-,30-/m1/s1",C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-VPUBHQHASA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
5270611,"(3S,6Ar,6aS,8aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20?,22?,23?,24-,27-,28-,29-,30+/m0/s1",C[C@]12CCC(CC1[C@@]3(CCC4[C@]5(CC[C@@H](C(C5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C,GGGUGZHBAOMSFJ-RDEULISKSA-N,4,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
5270765,8-Hydroxymanzamine A,564.8,C36H44N4O2,"InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h1,4,7,11-15,18,23,25,29,34,38,41-42H,2-3,5-6,8-10,16-17,19-22,24H2/b4-1-,12-7-/t25-,29-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O,AMSNINGPDSUBHZ-WAUQNXBMSA-N,4,5.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
5271544,"7-Methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one",284.31,C17H16O4,"InChI=1S/C17H16O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-9,16H,10H2,1-2H3",COC1=CC=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3)OC,YAEYGSBLDUIDTP-UHFFFAOYSA-N,6,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5271566,Diethyl maleate,172.18,C8H12O4,"InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-",CCOC(=O)/C=C\\C(=O)OCC,IEPRKVQEAMIZSS-WAYWQWQTSA-N,14,0.9,7,NA,NA,6,NA,11,2,NA,406,NA,NA,348,NA,638,116,NA,4,26
5271805,Ginkgetin,566.5,C32H22O10,"InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O,AIFCFBUSLAEIBR-UHFFFAOYSA-N,10,5.7,3,1,NA,2,NA,2,NA,NA,222,74,NA,148,NA,148,NA,NA,4,8
5273472,Cinnamamide,147.17,C9H9NO,"InChI=1S/C9H9NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+",C1=CC=C(C=C1)/C=C/C(=O)N,APEJMQOBVMLION-VOTSOKGWSA-N,9,1.4,3,NA,NA,NA,NA,1,NA,NA,225,NA,NA,NA,NA,75,NA,NA,2,4
5273567,Calceolarioside B,478.4,C23H26O11,"InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1",C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O,LFKQVVDFNHDYNK-FOXCETOMSA-N,7,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
5273569,Fraxetin,208.17,C10H8O5,"InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3",COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O,HAVWRBANWNTOJX-UHFFFAOYSA-N,11,1.2,1,NA,NA,2,NA,1,NA,NA,75,NA,NA,149,NA,75,NA,NA,3,4
5273621,Desmethoxyyangonin,228.24,C14H12O3,"InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+",COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2,DKKJNZYHGRUXBS-BQYQJAHWSA-N,11,2.8,4,NA,NA,3,NA,4,NA,NA,301,NA,NA,225,NA,301,NA,NA,3,11
5273755,Eupatilin,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC,DRRWBCNQOKKKOL-UHFFFAOYSA-N,11,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
5274585,Quercetin 3-O-glucuronide,478.4,C21H18O13,"InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,DUBCCGAQYVUYEU-ZUGPOPFOSA-N,7,0.6,5,2,NA,1,NA,5,NA,NA,348,139,NA,70,NA,348,NA,NA,4,13
5274591,Isoliensinine,610.7,C37H42N2O6,"InChI=1S/C37H42N2O6/c1-38-15-13-26-20-36(44-5)37(22-29(26)30(38)16-23-6-9-27(42-3)10-7-23)45-35-18-24(8-11-32(35)40)17-31-28-21-33(41)34(43-4)19-25(28)12-14-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC,AJPXZTKPPINUKN-FIRIVFDPSA-N,5,6.4,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
5274624,Boehmenan,712.7,C40H40O12,"InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1",COC1=CC(=CC2=C1O[C@H]([C@@H]2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC,OVFZHMPISOASDF-CIQYAKOOSA-N,5,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
5275227,Leachianone G,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C,VBOYLFNGTSLAAZ-SFHVURJKSA-N,7,4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5276454,(+)-Catechin gallate,442.4,C22H18O10,"InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1",C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,LSHVYAFMTMFKBA-PZJWPPBQSA-N,9,1.5,4,1,NA,NA,NA,4,NA,NA,296,74,NA,NA,NA,296,NA,NA,3,9
5276607,Manzamine A N-oxide,564.8,C36H44N4O2,"InChI=1S/C36H44N4O2/c41-36-18-10-4-1-2-5-11-19-38-21-17-30(35(25-38)23-26-13-7-3-6-12-20-39(26)34(35)36)29(24-36)33-32-28(16-22-40(33)42)27-14-8-9-15-31(27)37-32/h1,4,7-9,13-16,22,24,26,30,34,41-42H,2-3,5-6,10-12,17-21,23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=C7C(=C8C=CC=CC8=N7)C=CN6O,MOCDNZCBLQECMG-MKYGIPPKSA-N,3,5.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5276890,"Benzoic acid, 3,4,5-trihydroxy-, (2R,3S)-3,4-dihydro-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3-yl ester",458.4,C22H18O11,"InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1",C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,WMBWREPUVVBILR-GHTZIAJQSA-N,10,1.2,4,NA,NA,NA,NA,NA,NA,NA,306,NA,NA,NA,NA,NA,NA,NA,1,4
5277135,Elvitegravir,447.9,C23H23ClFNO5,"InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1",CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O,JUZYLCPPVHEVSV-LJQANCHMSA-N,14,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
5278396,2-Morpholino-6-(thianthren-1-yl)-4H-pyran-4-one,395.5,C21H17NO3S2,"InChI=1S/C21H17NO3S2/c23-14-12-16(25-20(13-14)22-8-10-24-11-9-22)15-4-3-7-19-21(15)27-18-6-2-1-5-17(18)26-19/h1-7,12-13H,8-11H2",C1COCCN1C2=CC(=O)C=C(O2)C3=C4C(=CC=C3)SC5=CC=CC=C5S4,XRKYMMUGXMWDAO-UHFFFAOYSA-N,8,3.9,1,NA,NA,1,NA,3,NA,NA,66,NA,NA,66,NA,199,NA,NA,3,5
5280322,"[(6E)-3,7,11-Trimethyldodeca-6,10-dienyl] dihydrogen phosphate",304.36,C15H29O4P,"InChI=1S/C15H29O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,15H,5-6,8,10-12H2,1-4H3,(H2,16,17,18)/b14-9+",CC(CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O,DZHSRPJGCZHWOM-NTEUORMPSA-N,9,4,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,NA,NA,NA,NA,NA,1,2
5280335,Sphingosine,299.5,C18H37NO2,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O,WWUZIQQURGPMPG-KRWOKUGFSA-N,12,5.3,82,8,7,28,NA,136,2,1,3862,377,330,1319,NA,6406,94,47,7,264
5280343,Quercetin,302.23,C15H10O7,"InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,REFJWTPEDVJJIY-UHFFFAOYSA-N,17,1.5,254,36,15,104,NA,376,13,NA,10409,1475,615,4262,NA,15409,533,NA,6,798
5280344,"2-((2E)-3,7-Dimethyl-2,6-octadienyl)-5,6-dimethoxy-3-methyl-1,4-benzenediol",320.4,C19H28O4,"InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+",CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CCC=C(C)C,RNUCUWWMTTWKAH-JLHYYAGUSA-N,10,5.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5280352,Bilirubin,584.7,C33H36N4O6,"InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-",CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C\\4/C(=C(C(=O)N4)C=C)C,BPYKTIZUTYGOLE-IFADSCNNSA-N,13,2.9,85,31,7,40,NA,98,7,1,2857,1042,235,1345,NA,3294,235,34,7,269
5280353,Biliverdin,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-",CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-NSQVQWHSSA-N,10,2.5,54,4,4,27,NA,66,2,NA,2981,221,221,1490,NA,3643,110,NA,6,157
5280360,Dinoprostone,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O,XEYBRNLFEZDVAW-ARSRFYASSA-N,15,2.8,234,25,10,102,NA,429,6,2,8007,855,342,3490,NA,14680,205,68,7,808
5280363,Dinoprost,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-YNNPMVKQSA-N,16,2.7,25,4,1,4,NA,25,NA,NA,1092,175,44,175,NA,1092,NA,NA,5,59
5280373,Biochanin A,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3",COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,WUADCCWRTIWANL-UHFFFAOYSA-N,11,3,12,3,1,10,NA,15,1,NA,737,184,61,614,NA,921,61,NA,6,42
5280374,"2-(3,7-Dimethyl-2,6-octadienyl)-3-methyl-1,4-naphthoquinone",308.4,C21H24O2,"InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+",CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC=C(C)C,PTWSIIUEOFZCHW-NTCAYCPXSA-N,8,5.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
5280378,Formononetin,268.26,C16H12O4,"InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O,HKQYGTCOTHHOMP-UHFFFAOYSA-N,12,2.8,10,2,NA,1,NA,7,NA,NA,609,122,NA,61,NA,426,NA,NA,4,20
5280385,Sinapine,310.36,C16H24NO5,"InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1",C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC,HUJXHFRXWWGYQH-UHFFFAOYSA-O,7,1.8,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
5280388,Prostaglandin B1,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1",CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)CCCCCCC(=O)O)O,YBHMPNRDOVPQIN-VSOYFRJCSA-N,12,4,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
5280389,Sterigmatocystin,324.3,C18H12O6,"InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1",COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O,UTSVPXMQSFGQTM-DCXZOGHSSA-N,14,3.4,1,NA,NA,1,NA,1,NA,NA,64,NA,NA,64,NA,64,NA,NA,3,3
5280398,4-Fumarylacetoacetic acid,200.14,C8H8O6,"InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/b2-1+",C(C(=O)CC(=O)O)C(=O)/C=C/C(=O)O,GACSIVHAIFQKTC-OWOJBTEDSA-N,10,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
5280427,"(5Z,13E)-(15S)-6,9alpha-Epoxy-11alpha,15-dihydroxyprosta-5,13-dienoate",352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8?/t14-,16+,17+,18+,19-/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)O2)O)O,KAQKFAOMNZTLHT-VVUHWYTRSA-N,7,2.9,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
5280435,Phytol,296.5,C20H40O,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1",C[C@@H](CCC[C@@H](C)CCC/C(=C/CO)/C)CCCC(C)C,BOTWFXYSPFMFNR-PYDDKJGSSA-N,13,8.2,5,NA,NA,1,NA,2,NA,NA,311,NA,NA,62,NA,124,NA,NA,3,8
5280436,Aacocf3,356.5,C21H31F3O,"InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C(F)(F)F,PLWROONZUDKYKG-DOFZRALJSA-N,9,7.6,6,NA,NA,4,NA,6,1,1,386,NA,NA,258,NA,386,64,64,5,18
5280441,Vitexin,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,SGEWCQFRYRRZDC-VPRICQMDSA-N,9,0.2,12,1,NA,1,NA,10,NA,NA,751,63,NA,63,NA,626,NA,NA,4,24
5280442,Acacetin,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,DANYIYRPLHHOCZ-UHFFFAOYSA-N,12,2.1,4,NA,NA,6,NA,5,NA,NA,262,NA,NA,393,NA,328,NA,NA,3,15
5280443,Apigenin,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,KZNIFHPLKGYRTM-UHFFFAOYSA-N,16,1.7,64,6,NA,23,NA,69,1,NA,3235,303,NA,1163,NA,3488,51,NA,5,163
5280445,Luteolin,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O,IQPNAANSBPBGFQ-UHFFFAOYSA-N,14,1.4,73,9,1,23,NA,95,1,NA,3670,452,50,1156,NA,4776,50,NA,6,202
5280448,Calycosin,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3",COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O,ZZAJQOPSWWVMBI-UHFFFAOYSA-N,13,2.4,2,NA,NA,2,NA,4,NA,NA,132,NA,NA,132,NA,264,NA,NA,3,8
5280450,Linoleic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O,OYHQOLUKZRVURQ-HZJYTTRNSA-N,16,6.8,91,24,8,31,NA,87,4,NA,3780,997,332,1288,NA,3613,166,NA,6,245
5280453,Calcitriol,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,GMRQFYUYWCNGIN-NKMMMXOESA-N,16,5.1,56,19,1,34,NA,58,5,NA,2177,739,39,1322,NA,2255,194,NA,6,173
5280457,Pinosylvin,212.24,C14H12O2,"InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+",C1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O,YCVPRTHEGLPYPB-VOTSOKGWSA-N,12,3.5,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
5280458,Psychosine,461.6,C24H47NO7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O,HHJTWTPUPVQKNA-PIIMIWFASA-N,8,3.7,3,2,NA,6,NA,50,NA,NA,190,127,NA,380,NA,3168,NA,NA,4,61
5280459,Quercitrin,448.4,C21H20O11,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,OXGUCUVFOIWWQJ-HQBVPOQASA-N,13,0.9,6,1,NA,2,NA,10,NA,NA,366,61,NA,122,NA,611,NA,NA,4,19
5280460,Scopoletin,192.17,C10H8O4,"InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3",COC1=C(C=C2C(=C1)C=CC(=O)O2)O,RODXRVNMMDRFIK-UHFFFAOYSA-N,12,1.5,11,1,2,3,NA,10,1,NA,677,62,123,185,NA,616,62,NA,6,28
5280462,Vomifoliol,224.3,C13H20O3,"InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1",CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C,KPQMCAKZRXOZLB-KOIHBYQTSA-N,9,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
5280473,Coenzyme Q9,795.2,C54H82O4,"InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,UUGXJSBPSRROMU-WJNLUYJISA-N,10,17.6,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
5280483,Vitamin K,450.7,C31H46O2,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+",CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C,MBWXNTAXLNYFJB-LKUDQCMESA-N,14,10.9,28,50,NA,12,NA,22,NA,NA,1119,1997,NA,479,NA,879,NA,NA,4,112
5280489,beta-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\\C)\\C)/C)/C,OENHQHLEOONYIE-JLTXGRSLSA-N,16,13.5,85,41,2,36,NA,121,2,1,3685,1777,87,1561,NA,5245,87,43,7,288
5280490,11-cis-Retinal,284.4,C20H28O,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C\\C(=C\\C=O)\\C)/C,NCYCYZXNIZJOKI-IOUUIBBYSA-N,11,6.2,NA,NA,NA,NA,NA,18,NA,NA,NA,NA,NA,NA,NA,1141,NA,NA,1,18
5280492,Leukotriene B4,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1",CCCCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O,VNYSSYRCGWBHLG-AMOLWHMGSA-N,13,4.1,12,2,NA,2,NA,8,1,NA,541,90,NA,90,NA,361,45,NA,5,25
5280493,Leukotriene C4,625.8,C30H47N3O9S,"InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1",CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,GWNVDXQDILPJIG-NXOLIXFESA-N,12,0.7,2,2,1,3,NA,5,NA,NA,99,99,50,149,NA,248,NA,NA,5,13
5280497,Thromboxane A2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)O)O,DSNBHJFQCNUKMA-SCKDECHMSA-N,8,3.4,15,4,NA,4,NA,44,1,NA,651,174,NA,174,NA,1910,43,NA,5,68
5280498,Glutaconic acid,130.1,C5H6O4,"InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+",C(/C=C/C(=O)O)C(=O)O,XVOUMQNXTGKGMA-OWOJBTEDSA-N,9,-0.3,NA,1,1,NA,NA,2,NA,NA,NA,78,78,NA,NA,157,NA,NA,3,4
5280507,Sinapyl alcohol,210.23,C11H14O4,"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+",COC1=CC(=CC(=C1O)OC)/C=C/CO,LZFOPEXOUVTGJS-ONEGZZNKSA-N,9,1.3,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
5280527,N-Feruloylglycine,251.23,C12H13NO5,"InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+",COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)O)O,CLGNQAIRBLDHIN-HWKANZROSA-N,4,0.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
5280531,Vitamin A palmitate,524.9,C36H60O2,"InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+",CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C,VYGQUTWHTHXGQB-FFHKNEKCSA-N,15,13.6,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,57,NA,170,NA,NA,2,4
5280536,4-Hydroxy-3-methoxycinnamaldehyde,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+",COC1=C(C=CC(=C1)/C=C/C=O)O,DKZBBWMURDFHNE-NSCUHMNNSA-N,11,1.5,2,NA,NA,1,NA,NA,NA,NA,147,NA,NA,73,NA,NA,NA,NA,2,3
5280537,Moupinamide,313.3,C18H19NO4,"InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+",COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O,NPNNKDMSXVRADT-WEVVVXLNSA-N,10,2.1,2,NA,NA,1,NA,NA,NA,NA,147,NA,NA,73,NA,NA,NA,NA,2,3
5280564,Tiglyl-CoA,849.6,C26H42N7O17P3S,"InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20?,24-/m1/s1",C/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,PMWATMXOQQZNBX-APMDNKNFSA-N,6,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
5280567,Hymecromone,176.17,C10H8O3,"InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3",CC1=CC(=O)OC2=C1C=CC(=C2)O,HSHNITRMYYLLCV-UHFFFAOYSA-N,15,1.9,3,NA,NA,2,NA,1,1,NA,183,NA,NA,122,NA,61,61,NA,4,7
5280569,Daphnetin,178.14,C9H6O4,"InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H",C1=CC(=C(C2=C1C=CC(=O)O2)O)O,ATEFPOUAMCWAQS-UHFFFAOYSA-N,13,1.2,2,NA,NA,1,NA,6,NA,NA,140,NA,NA,70,NA,420,NA,NA,3,9
5280570,D-Glucosylsphingosine,461.6,C24H47NO7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O,HHJTWTPUPVQKNA-JIAPQYILSA-N,5,3.7,NA,2,NA,23,NA,22,8,6,NA,133,NA,1528,NA,1462,532,399,5,61
5280581,Dihomo-gamma-linolenic acid,306.5,C20H34O2,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)O,HOBAELRKJCKHQD-QNEBEIHSSA-N,11,7.2,9,3,NA,NA,NA,1,NA,NA,513,171,NA,NA,NA,57,NA,NA,3,13
5280598,Farnesal,220.35,C15H24O,"InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+",CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C,YHRUHBBTQZKMEX-YFVJMOTDSA-N,11,4.9,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
5280601,Luteolin 7-glucuronide,462.4,C21H18O12,"InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O,VSUOKLTVXQRUSG-ZFORQUDYSA-N,5,0.8,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
5280604,Undecaprenyl pyrophosphate,927.3,C55H92O7P2,"InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C,NTXGVHCCXVHYCL-RDQGWRCRSA-N,8,17.4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,155,NA,77,NA,NA,2,3
5280613,Sphingosylphosphorylcholine,465.6,C23H50N2O5P,"InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)N)O,JLVSPVFPBBFMBE-HXSWCURESA-O,8,2.5,2,NA,NA,NA,NA,3,NA,NA,130,NA,NA,NA,NA,194,NA,NA,2,5
5280625,2-Aminomuconic semialdehyde,141.12,C6H7NO3,"InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+",C(=C\\C=O)\\C=C(/C(=O)O)\\N,QCGTZPZKJPTAEP-REDYYMJGSA-N,8,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5280633,Neochlorogenic acid,354.31,C16H18O9,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1",C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,CWVRJTMFETXNAD-NXLLHMKUSA-N,7,-0.4,15,NA,NA,1,NA,16,NA,NA,943,NA,NA,63,NA,1005,NA,NA,3,32
5280637,Cynaroside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,PEFNSGRTCBGNAN-QNDFHXLGSA-N,10,0.5,3,NA,NA,2,NA,1,NA,NA,194,NA,NA,130,NA,65,NA,NA,3,6
5280644,Bovinic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-",CCCCCC/C=C/C=C\\CCCCCCCC(=O)O,JBYXPOFIGCOSSB-GOJKSUSPSA-N,10,7.1,6,1,NA,2,NA,10,NA,NA,318,53,NA,106,NA,530,NA,NA,4,19
5280647,Gossypetin,318.23,C15H10O8,"InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H",C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O,YRRAGUMVDQQZIY-UHFFFAOYSA-N,10,1.8,1,1,NA,1,NA,3,NA,NA,76,76,NA,76,NA,228,NA,NA,4,6
5280651,All-trans-octaprenyl diphosphate,722.9,C40H68O7P2,"InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)C,IKKLDISSULFFQO-DJMILUHSSA-N,8,11.8,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
5280666,Chrysoeriol,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,SCZVLDHREVKTSH-UHFFFAOYSA-N,11,1.7,1,NA,NA,1,NA,2,NA,NA,70,NA,NA,70,NA,140,NA,NA,3,4
5280673,2-Amino-3-carboxymuconate semialdehyde,185.13,C7H7NO5,"InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-",C(=C\\C(=C(/C(=O)O)\\N)\\C(=O)O)\\C=O,KACPVQQHDVBVFC-OIFXTYEKSA-N,7,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
5280681,3-O-Methylquercetin,316.26,C16H12O7,"InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3",COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O,WEPBGSIAWZTEJR-UHFFFAOYSA-N,10,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5280682,Ayanin,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O,KPCRYSMUMBNTCK-UHFFFAOYSA-N,10,3.1,2,NA,1,1,NA,1,NA,NA,164,NA,82,82,NA,82,NA,NA,4,5
5280704,Cosmosiin,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,KMOUJOKENFFTPU-QNDFHXLGSA-N,10,-0.1,2,NA,NA,1,NA,4,NA,NA,136,NA,NA,68,NA,272,NA,NA,3,7
5280720,13(S)-Hpode,312.4,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1",CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO,JDSRHVWSAMTSSN-IRQZEAMPSA-N,9,5.4,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
5280723,Alprostadil,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O,GMVPRGQOIOIIMI-DWKJAMRDSA-N,15,3.2,17,1,NA,2,NA,8,1,NA,740,44,NA,87,NA,348,44,NA,5,29
5280724,Icomucret,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1",CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O,JSFATNQSLKRBCI-VAEKSGALSA-N,11,5.1,1,1,NA,NA,NA,2,NA,NA,60,60,NA,NA,NA,120,NA,NA,3,4
5280733,5(S)-Hete,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O,KGIJOOYOSFUGPC-JGKLHWIESA-N,12,5.2,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
5280746,Apiin,564.5,C26H28O14,"InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1",C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O,NTDLXWMIWOECHG-YRCFQSNFSA-N,9,-0.4,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
5280754,Cyclosporine A,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-IMVLJIQESA-N,13,7.5,84,23,28,97,4,169,32,NA,2753,754,918,3179,131,5539,1049,NA,7,437
5280757,Bryostatin 1,905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-TVIXENOKSA-N,14,4,48,9,NA,2,NA,16,NA,NA,2851,535,NA,119,NA,950,NA,NA,4,75
5280784,Phytoene,544.9,C40H64,"InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)\\C)/C)/C)/C)C,YVLPJIGOMTXXLP-KEKOKYSKSA-N,9,15.3,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,NA,2,2
5280791,gamma-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C,HRQKOYFGHJYEFS-BXOLYSJBSA-N,7,14.5,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
5280793,Ergocalciferol,396.6,C28H44O,"InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,MECHNRXZTMCUDQ-RKHKHRCZSA-N,17,7.4,13,3,NA,8,NA,6,1,NA,683,158,NA,420,NA,315,53,NA,5,31
5280794,Stigmasterol,412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,HCXVJBMSMIARIN-PHZDYDNGSA-N,15,8.6,13,3,NA,2,NA,13,1,NA,745,172,NA,115,NA,745,57,NA,5,32
5280795,Cholecalciferol,384.6,C27H44O,"InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,QYSXJUFSXHHAJI-YRZJJWOYSA-N,18,7.9,381,307,4,214,1,291,17,2,11549,9306,121,6487,30,8821,515,61,8,1217
5280804,Isoquercitrin,464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-QSOFNFLRSA-N,17,0.4,15,1,2,8,NA,19,NA,NA,872,58,116,465,NA,1105,NA,NA,5,45
5280805,Rutin,610.5,C27H30O16,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,IKGXIBQEEMLURG-NVPNHPEKSA-N,16,-1.3,80,12,6,33,NA,108,4,NA,3809,571,286,1571,NA,5143,190,NA,6,243
5280816,"(2R,3Z)-Phycocyanobilin",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7-,24-13-,27-14-,28-15-/t19-/m1/s1",CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C\\C)/[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,NNMALANKTSRILL-ZUTFDUMMSA-N,5,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
5280863,Kaempferol,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,IYRMWMYZSQPJKC-UHFFFAOYSA-N,14,1.9,59,5,2,21,NA,71,2,NA,2957,251,100,1052,NA,3558,100,NA,6,160
5280878,Leukotriene D4,496.7,C25H40N2O6S,"InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1",CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N,YEESKJGWJFYOOK-IJHYULJSSA-N,13,1.4,4,NA,1,2,NA,4,1,NA,209,NA,52,105,NA,209,52,NA,5,12
5280879,Leukotriene E4,439.6,C23H37NO5S,"InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1",CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)O)N,OTZRAYGBFWZKMX-FRFVZSDQSA-N,11,2.1,1,NA,1,1,NA,2,NA,NA,56,NA,56,56,NA,111,NA,NA,4,5
5280880,Prostaglandin A2,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O,MYHXHCUNDDAEOZ-FOSBLDSVSA-N,13,3.6,1,1,NA,1,NA,2,NA,NA,75,75,NA,66,NA,132,NA,NA,4,5
5280883,Prostaglandin G2,368.5,C20H32O6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)OO,SGUKUZOVHSFKPH-YNNPMVKQSA-N,8,3.8,3,1,NA,NA,NA,2,NA,NA,205,68,NA,NA,NA,137,NA,NA,3,6
5280884,Prostaglandin J2,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-13+/t16-,17-,18+/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O,UQOQENZZLBSFKO-POPPZSFYSA-N,10,3.6,16,1,NA,8,NA,23,1,NA,941,59,NA,471,NA,1353,59,NA,5,49
5280885,delta-12-Prostaglandin J2,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1",CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O,TUXFWOHFPFBNEJ-GJGHEGAFSA-N,10,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5280886,11-Epi-Prostaglandin F2alpha,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-ZWAKLXPCSA-N,9,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5280888,6-Keto-prostaglandin F1alpha,370.5,C20H34O6,"InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+,19-/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O,KFGOFTHODYBSGM-ZUNNJUQCSA-N,11,1.4,2,1,NA,NA,NA,1,NA,NA,99,49,NA,NA,NA,49,NA,NA,3,4
5280891,11-Dehydro-thromboxane B2,368.5,C20H32O6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)O)O,KJYIVXDPWBUJBQ-UHHGALCXSA-N,8,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,1,1
5280892,12(S)-Hpete,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1",CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO,ZIOZYRSDNLNNNJ-LQWMCKPYSA-N,10,5.2,1,NA,NA,1,NA,2,NA,NA,70,NA,NA,70,NA,140,NA,NA,3,4
5280893,15(S)-Hpete,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1",CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO,BFWYTORDSFIVKP-VAEKSGALSA-N,11,5.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
5280896,Abscisic acid,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1",CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)C,JLIDBLDQVAYHNE-YKALOCIXSA-N,14,1.6,10,1,NA,2,NA,7,NA,NA,500,50,NA,100,NA,350,NA,NA,4,20
5280899,Zeaxanthin,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C,JKQXZKUSFCKOGQ-QAYBQHTQSA-N,12,10.9,29,14,NA,5,NA,45,1,1,1553,750,NA,268,NA,2409,54,54,6,95
5280914,Lipoxin A4,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1",CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O,IXAQOQZEOGMIQS-SSQFXEBMSA-N,10,3.1,19,1,NA,1,NA,14,NA,NA,1077,57,NA,57,NA,794,NA,NA,4,35
5280915,Lipoxin B4,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h4-7,9-10,12,15,17-19,21-23H,2-3,8,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,12-9+,15-10+/t17-,18+,19-/m1/s1",CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O)O,UXVRTOKOJOMENI-WLPVFMORSA-N,9,3.1,3,NA,NA,1,NA,4,NA,NA,191,NA,NA,64,NA,254,NA,NA,3,8
5280933,gamma-Linolenic acid,278.4,C18H30O2,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-",CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O,VZCCETWTMQHEPK-QNEBEIHSSA-N,14,5.9,9,1,1,1,NA,11,NA,NA,472,52,52,52,NA,577,NA,NA,5,23
5280934,Linolenic acid,278.4,C18H30O2,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O,DTOSIQBPPRVQHS-PDBXOOCHSA-N,15,5.9,51,33,NA,9,NA,51,1,NA,2420,1566,NA,427,NA,2420,47,NA,5,145
5280939,Prostaglandin f1alpha,356.5,C20H36O5,"InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,18-,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O,DZUXGQBLFALXCR-CDIPTNKSSA-N,10,3.5,6,2,NA,1,NA,2,NA,NA,310,103,NA,52,NA,103,NA,NA,4,11
5280953,Harmine,212.25,C13H12N2O,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3",CC1=NC=CC2=C1NC3=C2C=CC(=C3)OC,BXNJHAXVSOCGBA-UHFFFAOYSA-N,14,3.6,26,2,1,24,1,22,9,1,1580,122,61,1459,61,1337,547,61,8,86
5280961,Genistein,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H",C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,TZBJGXHYKVUXJN-UHFFFAOYSA-N,16,2.7,105,14,6,33,NA,109,7,NA,4609,615,263,1449,NA,4785,307,NA,6,274
5280965,Amphotericin b,924.1,C47H73NO17,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,APKFDSVGJQXUKY-INPOYWNPSA-N,15,0,2,7,NA,5,4,13,8,NA,77,265,NA,189,154,492,308,NA,6,39
5280980,Clavulanic acid,199.16,C8H9NO5,"InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1",C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O,HZZVJAQRINQKSD-PBFISZAISA-N,13,-1.2,1,1,NA,2,NA,3,NA,NA,47,47,NA,94,NA,141,NA,NA,4,7
5281004,Pulmicort,430.5,C25H34O6,"InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1",CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C,VOVIALXJUBGFJZ-KWVAZRHASA-N,16,2.5,2,2,NA,NA,NA,2,1,NA,91,91,NA,NA,NA,91,46,NA,4,7
5281037,Eprosartan,424.5,C23H24N2O4S,"InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+",CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)/C=C(\\CC3=CC=CS3)/C(=O)O,OROAFUQRIXKEMV-LDADJPATSA-N,15,4.5,2,4,NA,NA,NA,1,NA,NA,159,256,NA,NA,NA,64,NA,NA,3,7
5281040,Montelukast,586.2,C35H36ClNO3S,"InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1",CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)O)O,UCHDWCPVSPXUMX-TZIWLTJVSA-N,16,7.7,9,7,1,4,NA,9,NA,1,461,359,51,205,NA,461,NA,51,6,31
5281042,Mivacurium,1029.3,C58H80N2O14,"InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1",C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)C,ILVYCEVXHALBSC-OTBYEXOQSA-N,11,8.7,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,NA,2,2
5281047,"(1R,3S,6R,8S,10R,12R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15-,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,SQOJOAFXDQDRGF-DMACFMQQSA-N,4,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
5281078,Mycophenolate mofetil,433.5,C23H31NO7,"InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+",CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)OCCN3CCOCC3)O,RTGDFNSFWBGLEC-SYZQJQIISA-N,14,3.2,1,5,NA,2,NA,9,3,NA,42,210,NA,84,NA,378,126,NA,5,20
5281081,Entacapone,305.29,C14H15N3O5,"InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+",CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N,JRURYQJSLYLRLN-BJMVGYQFSA-N,15,2.1,10,12,NA,422,5,21,51,NA,602,722,NA,25398,301,1264,3069,NA,6,521
5281104,Paricalcitol,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@H](C[C@@H](C3)O)O)C,BPKAHTKRCLCHEA-UBFJEZKGSA-N,15,5,2,NA,NA,NA,NA,2,NA,NA,118,NA,NA,NA,NA,118,NA,NA,2,4
5281107,Doxercalciferol,412.6,C28H44O2,"InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,HKXBNHCUPKIYDM-CGMHZMFXSA-N,14,6.3,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
5281115,alpha-Eleostearic acid,278.4,C18H30O2,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-",CCCC/C=C/C=C/C=C\\CCCCCCCC(=O)O,CUXYLFPMQMFGPL-WPOADVJFSA-N,7,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
5281116,Erucic acid,338.6,C22H42O2,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-",CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)O,DPUOLQHDNGRHBS-KTKRTIGZSA-N,14,8.7,3,1,1,1,NA,3,NA,NA,194,91,65,65,NA,194,NA,NA,5,9
5281120,Nervonic acid,366.6,C24H46O2,"InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9-",CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)O,GWHCXVQVJPWHRF-KTKRTIGZSA-N,10,9.8,4,1,1,2,NA,4,1,NA,279,70,70,140,NA,279,70,NA,6,13
5281125,Petroselinic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12-",CCCCCCCCCCC/C=C\\CCCCC(=O)O,CNVZJPUDSLNTQU-SEYXRHQNSA-N,9,7.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
5281126,Punicic acid,278.4,C18H30O2,"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9-",CCCC/C=C\\C=C\\C=C/CCCCCCCC(=O)O,CUXYLFPMQMFGPL-BGDVVUGTSA-N,6,6.4,2,NA,NA,NA,NA,3,NA,NA,146,NA,NA,NA,NA,220,NA,NA,2,5
5281127,trans-Vaccenic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+",CCCCCC/C=C/CCCCCCCCCC(=O)O,UWHZIFQPPBDJPM-BQYQJAHWSA-N,10,6.5,2,1,NA,NA,NA,1,NA,NA,130,65,NA,NA,NA,65,NA,NA,3,4
5281148,Falcarindiol,260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1",CCCCCCC/C=C\\[C@@H](C#CC#C[C@@H](C=C)O)O,QWCNQXNAFCBLLV-YWALDVPYSA-N,9,4.4,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
5281149,Falcarinol,244.37,C17H24O,"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1",CCCCCCC/C=C\\CC#CC#C[C@@H](C=C)O,UGJAEDFOKNAMQD-QXPKXGMISA-N,11,5.5,3,NA,NA,NA,NA,3,NA,NA,217,NA,NA,NA,NA,217,NA,NA,2,6
5281150,Falcarinone,242.36,C17H22O,"InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-",CCCCCCC/C=C\\CC#CC#CC(=O)C=C,UQEBOJRXTNLPKZ-KHPPLWFESA-N,7,6,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
5281166,Jasmonic acid,210.27,C12H18O3,"InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1",CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)O,ZNJFBWYDHIGLCU-HWKXXFMVSA-N,10,1.6,2,NA,NA,1,NA,1,NA,NA,103,NA,NA,51,NA,51,NA,NA,3,4
5281168,2-Hexenal,98.14,C6H10O,"InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+",CCC/C=C/C=O,MBDOYVRWFFCFHM-SNAWJCMRSA-N,14,1.5,2,NA,NA,NA,NA,3,NA,NA,133,NA,NA,NA,NA,199,NA,NA,2,5
5281220,Aureusidin,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4-",C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O,WBEFUVAYFSOUEA-PQMHYQBVSA-N,8,2.7,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
5281222,Butein,272.25,C15H12O5,"InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+",C1=CC(=C(C=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O)O,AYMYWHCQALZEGT-ORCRQEGFSA-N,11,2.8,2,NA,NA,1,NA,4,NA,NA,135,NA,NA,67,NA,270,NA,NA,3,7
5281223,Antheraxanthin,584.9,C40H56O3,"InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C,OFNSUWBAQRCHAV-OYQUVCAXSA-N,8,10.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5281224,Astaxanthin,596.8,C40H52O4,"InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1",CC1=C(C(C[C@@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\\C)\\C)/C)/C,MQZIGYBFDRPAKN-UWFIBFSHSA-N,14,10.3,34,9,1,17,NA,70,2,NA,1876,497,55,938,NA,3862,110,NA,6,133
5281226,Bixin,394.5,C25H30O4,"InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15-",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C/C(=O)OC)/C=C/C=C(\\C)/C=C/C(=O)O,RAFGELQLHMBRHD-SLEZCNMESA-N,12,7.5,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,219,NA,NA,2,4
5281227,Canthaxanthin,564.8,C40H52O2,"InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+",CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\\C)\\C)/C)/C,FDSDTBUPSURDBL-DKLMTRRASA-N,13,11.4,NA,1,NA,1,NA,2,NA,NA,NA,65,NA,65,NA,129,NA,NA,3,4
5281228,Capsanthin,584.9,C40H56O3,"InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C,VYIRVAXUEZSDNC-RDJLEWNRSA-N,14,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
5281232,Crocetin,328.4,C20H24O4,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+",C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\\C,PANKHBYNKQNAHN-MQQNZMFNSA-N,10,5.4,20,4,1,7,NA,21,1,1,1275,255,64,446,NA,1339,64,64,7,55
5281233,Crocin,977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1",C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\\C,SEBIKDIMAPSUBY-RTJKDTQDSA-N,16,-2.5,42,6,1,20,NA,46,4,1,2469,353,59,1176,NA,2704,235,59,7,120
5281235,beta-Cryptoxanthin,552.9,C40H56O,"InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C,DMASLKHVQRHNES-FKKUPVFPSA-N,9,12.3,15,13,NA,5,NA,13,NA,1,861,746,NA,287,NA,746,NA,57,5,47
5281239,Fucoxanthin,658.9,C42H58O6,"InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O,SJWWTRQNNRNTPU-ABBNZJFMSA-N,12,8.1,14,1,1,4,NA,15,NA,NA,873,62,62,249,NA,935,NA,NA,5,35
5281243,Lutein,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/C,KBPHJBAIARWVSC-RGZFRNHPSA-N,13,11,50,20,3,14,NA,80,1,1,2447,979,147,685,NA,3916,49,49,7,169
5281247,All-trans-Neoxanthin,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C,PGYAYSRVSAJXTE-CLONMANBSA-N,7,8.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,1,2
5281248,Torularhodin,564.8,C40H52O2,"InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23+,35-24+,37-26+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C,NESPPCWGYRQEJQ-VATUXEBJSA-N,6,13.3,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
5281249,Norbixin,380.5,C24H28O4,"InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+",C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C(=O)O)/C)/C)/C=C/C=C(/C=C/C(=O)O)\\C,ZVKOASAVGLETCT-UOGKPENDSA-N,10,7.2,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,80,NA,80,NA,80,3,3
5281255,Isobavachalcone,324.4,C20H20O4,"InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+",CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)C,DUWPGRAKHMEPCM-IZZDOVSWSA-N,9,5.1,9,NA,NA,2,NA,9,NA,NA,648,NA,NA,144,NA,648,NA,NA,3,20
5281257,Leptosidin,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7-",COC1=C(C=CC2=C1O/C(=C\\C3=CC(=C(C=C3)O)O)/C2=O)O,PFRGTMTYWMVLMU-QPEQYQDCSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5281268,"[(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate",449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-CQSPPALRSA-N,4,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
5281281,"[(1S,2R,3R,4R,5R,6S,7S,8R,9S,13R,14R,16S,17S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@@H]2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-IKISZBMMSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
5281294,Okanin,288.25,C15H12O6,"InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+",C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O,GSBNFGRTUCCBTK-DAFODLJHSA-N,8,2.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,86,NA,172,NA,NA,2,3
5281295,Sulfuretin,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6-",C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(O2)C=C(C=C3)O)O)O,RGNXWPVNPFAADO-NSIKDUERSA-N,9,2.5,3,1,NA,3,NA,4,NA,NA,226,75,NA,226,NA,301,NA,NA,4,11
5281302,"4-[(E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid",538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23?,24?/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-UJVFRBSWSA-N,5,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
5281308,Harrisonin,516.5,C27H32O10,"InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1",C[C@@]12CC[C@@H]3[C@@]([C@]4(C(=O)C(O[C@]4([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)O)(C)/C=C\\C(=O)OC,DYNIRWNERRSOEV-HPGFDZHLSA-N,5,1.6,2,NA,NA,NA,NA,1,NA,NA,172,NA,NA,NA,NA,86,NA,NA,2,3
5281310,"[(1R,2S,4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate",596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-HLIKQWNHSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5281319,Cucurbitacin E,556.7,C32H44O8,"InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1",CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)C)O)O,NDYMQXYDSVBNLL-MUYMLXPFSA-N,11,3.2,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,145,NA,145,73,NA,3,5
5281321,Cucurbitacin I,514.6,C30H42O7,"InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1",C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O,NISPVUDLMHQFRQ-MKIKIEMVSA-N,12,2.7,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
5281326,Fucosterol,412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1",C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\\C(C)C,OSELKOCHBMDKEJ-WGMIZEQOSA-N,9,8.9,5,NA,NA,2,NA,5,NA,NA,362,NA,NA,145,NA,362,NA,NA,3,12
5281327,Brassicasterol,398.7,C28H46O,"InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,OILXMJHPFNGGTO-ZAUYPBDWSA-N,9,8,3,NA,NA,NA,NA,1,NA,NA,232,NA,NA,NA,NA,77,NA,NA,2,4
5281328,(24E)-24-N-Propylidenecholesterol,412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1",C/C=C(\\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C,OSELKOCHBMDKEJ-JUGJNGJRSA-N,8,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
5281331,alpha-Spinasterol,412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1",CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,JZVFJDZBLUFKCA-FXIAWGAOSA-N,7,8.3,1,NA,NA,NA,NA,3,NA,NA,74,NA,NA,NA,NA,221,NA,NA,2,4
5281335,Cochalic acid,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O,YKOPWPOFWMYZJZ-FMMUPTMQSA-N,5,6.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5281343,"5,7-Dihydroxychromone",178.14,C9H6O4,"InChI=1S/C9H6O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h1-4,10,12H",C1=COC2=CC(=CC(=C2C1=O)O)O,NYCXYKOXLNBYID-UHFFFAOYSA-N,9,1.4,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,82,NA,246,NA,NA,2,4
5281345,Affinine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-/m1/s1",C/C=C\\1/CN([C@@H]2CC3=C(C(=O)C[C@H]1C2CO)NC4=CC=CC=C34)C,PXFBZOLANLWPMH-SMLHJDAJSA-N,4,2.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
5281365,Geranylgeraniol,290.5,C20H34O,"InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C,OJISWRZIEWCUBN-QIRCYJPOSA-N,11,6.6,6,NA,NA,1,NA,2,NA,NA,382,NA,NA,64,NA,127,NA,NA,3,9
5281373,Jatrophone,312.4,C20H24O3,"InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20+/m0/s1",C[C@@H]1C[C@@]23C(=C1)/C=C(\\C(=O)/C=C\\C(CC(=C(C2=O)C)O3)(C)C)/C,MJNNONLDVCCGCA-NNFBGVLYSA-N,6,3.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
5281377,Genistin,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,ZCOLJUOHXJRHDI-CMWLGVBASA-N,8,0.9,4,NA,NA,NA,NA,4,NA,NA,265,NA,NA,NA,NA,265,NA,NA,2,8
5281382,CID 5281382,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1",C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-HBJWEEFJSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
5281387,Ophiobolin A,400.5,C25H36O4,"InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1",C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\\[C@@H]4[C@H](C3)[C@](CC4=O)(C)O)/C=O)C)C=C(C)C,MWYYLZRWWNBROW-BDZRSQQBSA-N,11,3.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
5281401,Geissospermine,632.8,C40H48N4O3,"InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1",CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C(=O)OC)C1=CC=CC=C41,ISDWYSGTYITCHG-OCNKQYNFSA-N,4,5.8,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
5281404,Harman,182.22,C12H10N2,"InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3",CC1=NC=CC2=C1NC3=CC=CC=C23,PSFDQSOCUJVVGF-UHFFFAOYSA-N,11,3.6,3,NA,NA,9,NA,7,NA,NA,206,NA,NA,619,NA,482,NA,NA,3,19
5281408,Rhynchophylline,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1",CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-KAXDATADSA-N,8,2.3,14,3,NA,6,NA,8,NA,NA,996,213,NA,427,NA,569,NA,NA,4,31
5281416,Esculetin,178.14,C9H6O4,"InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H",C1=CC(=O)OC2=CC(=C(C=C21)O)O,ILEDWLMCKZNDJK-UHFFFAOYSA-N,12,1.2,2,NA,NA,6,NA,9,NA,NA,125,NA,NA,375,NA,562,NA,NA,3,17
5281417,Esculin,340.28,C15H16O9,"InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1",C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,XHCADAYNFIFUHF-TVKJYDDYSA-N,12,-0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,2,2
5281425,Pteryxin,386.4,C21H22O7,"InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1",C/C=C(/C)\\C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C,LYUZYPKZQDYMEE-YRCPKEQFSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5281426,Umbelliferone,162.14,C9H6O3,"InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H",C1=CC(=CC2=C1C=CC(=O)O2)O,ORHBXUUXSCNDEV-UHFFFAOYSA-N,14,1.6,9,1,NA,4,NA,9,NA,NA,552,61,NA,245,NA,552,NA,NA,4,23
5281437,Costunolide,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1",C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C,HRYLQFBHBWLLLL-AHNJNIBGSA-N,9,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,334,NA,NA,3,8
5281438,"[(3S,4R,8R,9Z,12R)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate",344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6-/t13-,14-,15+,16+/m1/s1",C/C/1=C/[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-SAMGQYDWSA-N,3,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
5281461,Eupatoriopicrin,362.4,C20H26O6,"InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1",C/C/1=C\\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2,VWJYWGYJIDQUEG-DKDOXNMLSA-N,6,1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
5281508,Vernolide,362.4,C19H22O7,"InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1",CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3O,ZGXVZQZFVYSUDU-ULYHCOEVSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
5281515,beta-Caryophyllene,204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1",C/C/1=C\\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C,NPNUFJAVOOONJE-GFUGXAQUSA-N,13,4.4,14,5,NA,9,NA,20,NA,NA,810,289,NA,520,NA,1157,NA,NA,4,48
5281516,alpha-Farnesene,204.35,C15H24,"InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+",CC(=CCC/C(=C/C/C=C(\\C)/C=C)/C)C,CXENHBSYCFFKJS-VDQVFBMKSA-N,12,6.1,3,NA,NA,NA,NA,1,NA,NA,207,NA,NA,NA,NA,69,NA,NA,2,4
5281520,Humulene,204.35,C15H24,"InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+",C/C/1=C\\CC(/C=C/C/C(=C/CC1)/C)(C)C,FAMPSKZZVDUYOS-HRGUGZIWSA-N,11,4.5,3,NA,NA,NA,NA,1,NA,NA,202,NA,NA,NA,NA,67,NA,NA,2,4
5281522,Isocaryophyllene,204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1",C/C/1=C/CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C,NPNUFJAVOOONJE-FLFDDASRSA-N,11,4.4,3,1,NA,NA,NA,NA,NA,NA,217,72,NA,NA,NA,NA,NA,NA,2,4
5281525,"(3S,6E)-Nerolidol",222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1",CC(=CCC/C(=C/CC[C@@](C)(C=C)O)/C)C,FQTLCLSUCSAZDY-ATGUSINASA-N,13,4.6,2,NA,NA,1,NA,3,NA,NA,135,NA,NA,68,NA,203,NA,NA,3,6
5281531,d-alpha-Santalol,220.35,C15H24O,"InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-",C/C(=C/CCC1(C2CC3C1(C3C2)C)C)/CO,PDEQKAVEYSOLJX-YHYXMXQVSA-N,11,4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
5281542,Harpagoside,494.5,C24H30O11,"InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1",C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4,KVRQGMOSZKPBNS-FMHLWDFHSA-N,10,-0.6,5,2,1,3,NA,8,NA,NA,356,142,71,213,NA,569,NA,NA,5,19
5281544,Oleuropein,540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-ZCHJGGQASA-N,9,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1869,60,NA,6,71
5281553,(E)-beta-Ocimene,136.23,C10H16,"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+",CC(=CC/C=C(\\C)/C=C)C,IHPKGUQCSIINRJ-CSKARUKUSA-N,11,4.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5281555,Pyrethrin II,372.5,C22H28O5,"InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1",CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\\C)/C(=O)OC)C/C=C\\C=C,VJFUPGQZSXIULQ-XIGJTORUSA-N,13,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
5281560,"(1S,3Z,5R,7R)-3-[(3,4-Dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione",602.8,C38H50O6,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37+,38-/m0/s1",CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(\\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C,DTTONLKLWRTCAB-BZSUNBQASA-N,4,10.3,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,203,NA,271,68,NA,3,8
5281565,Kavain,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1",COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2,XEAQIWGXBXCYFX-GUOLPTJISA-N,11,2.5,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
5281567,Kavatin,274.27,C15H14O5,"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1",COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3,GTEXBOVBADJOQH-FWEMWIAWSA-N,9,2.4,3,NA,NA,NA,NA,1,NA,NA,229,NA,NA,NA,NA,76,NA,NA,2,4
5281575,Yangonin,258.269,C15H14O4,"InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+",COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC,XLHIYUYCSMZCCC-VMPITWQZSA-N,12,2.7,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
5281576,Zearalenone,318.4,C18H22O5,"InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1",C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1,MBMQEIFVQACCCH-QBODLPLBSA-N,15,3.6,2,NA,NA,1,NA,3,NA,NA,110,NA,NA,55,NA,166,NA,NA,3,6
5281599,Agathisflavone,538.5,C30H18O10,"InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O)O,BACLASYRJRZXMY-UHFFFAOYSA-N,8,5,NA,1,NA,1,NA,4,NA,NA,NA,78,NA,78,NA,311,NA,NA,3,6
5281600,Amentoflavone,538.5,C30H18O10,"InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O,YUSWMAULDXZHPY-UHFFFAOYSA-N,11,5,14,3,NA,2,NA,8,NA,NA,900,193,NA,129,NA,514,NA,NA,4,27
5281601,"Apigenin 7,4'-dimethyl ether",298.29,C17H14O5,"InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O,LZERJKGWTQYMBB-UHFFFAOYSA-N,9,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
5281605,Baicalein,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H",C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O,FXNFHKRTJBSTCS-UHFFFAOYSA-N,13,1.7,39,6,1,60,NA,73,10,2,2079,320,53,3198,NA,3891,533,107,7,191
5281607,Chrysin,254.24,C15H10O4,"InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H",C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,RTIXKCRFFJGDFG-UHFFFAOYSA-N,11,2.1,22,9,3,15,NA,28,1,NA,1239,507,169,845,NA,1577,56,NA,6,78
5281609,Cupressuflavone,538.5,C30H18O10,"InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O,LADPNODMUXOPRG-UHFFFAOYSA-N,9,5,1,NA,NA,NA,NA,2,NA,NA,82,NA,NA,NA,NA,165,NA,NA,2,3
5281610,Datiscetin,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H",C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,WCNLFPKXBGWWDS-UHFFFAOYSA-N,9,1.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5281611,"3,7,4'-Trihydroxyflavone",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H",C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O,OBWHQJYOOCRPST-UHFFFAOYSA-N,11,2.7,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
5281612,Diosmetin,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,MBNGWHIJMBWFHU-UHFFFAOYSA-N,14,1.7,4,NA,NA,1,NA,NA,NA,NA,267,NA,NA,67,NA,NA,NA,NA,2,5
5281613,Diosmin,608.5,C28H32O15,"InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,GZSOSUNBTXMUFQ-YFAPSIMESA-N,13,-0.8,5,2,NA,NA,NA,5,NA,NA,305,122,NA,NA,NA,305,NA,NA,3,12
5281614,Fisetin,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H",C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O,XHEFDIBZLJXQHF-UHFFFAOYSA-N,14,2,23,5,3,20,NA,43,NA,NA,1353,294,176,1176,NA,2529,NA,NA,5,94
5281616,Galangin,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H",C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,VCCRNZQBSJXYJD-UHFFFAOYSA-N,13,2.3,9,3,NA,4,NA,11,NA,NA,566,189,NA,251,NA,691,NA,NA,4,27
5281617,Genkwanin,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O,JPMYFOBNRRGFNO-UHFFFAOYSA-N,10,2.1,3,NA,NA,2,NA,2,NA,NA,219,NA,NA,146,NA,146,NA,NA,3,7
5281621,Gossypin,480.4,C21H20O13,"InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,SJRXVLUZMMDCNG-KKPQBLLMSA-N,9,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5281627,Hinokiflavone,538.5,C30H18O10,"InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O,WTDHMFBJQJSTMH-UHFFFAOYSA-N,8,4.4,1,1,NA,1,NA,NA,NA,NA,79,79,NA,79,NA,NA,NA,NA,3,3
5281628,Hispidulin,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3",COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O,IHFBPDAQLQOCBX-UHFFFAOYSA-N,11,1.7,3,NA,NA,NA,NA,3,NA,NA,203,NA,NA,NA,NA,203,NA,NA,2,6
5281629,6-Deoxyjacareubin,310.3,C18H14O5,"InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3",CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C,NHNIESSJWQBRJW-UHFFFAOYSA-N,7,3.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
5281631,Euxanthone,228.2,C13H8O4,"InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H",C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O,KDXFPEKLLFWHMN-UHFFFAOYSA-N,7,2.8,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
5281632,"(Z)-4-[(2S,8R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27?,36-,37?,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-PLUQQRNKSA-N,5,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
5281633,Gartanin,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3",CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(C=CC(=C3O2)O)O)CC=C(C)C)O)C,OJXQLGQIDIPMTE-UHFFFAOYSA-N,9,5.9,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
5281636,Gentisin,258.23,C14H10O5,"InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3",COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O,XOXYHGOIRWABTC-UHFFFAOYSA-N,8,2.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
5281638,6-Hydroxykaempferol,302.23,C15H10O7,"InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)15-14(21)13(20)10-9(22-15)5-8(17)11(18)12(10)19/h1-5,16-19,21H",C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O)O)O)O,LFPHMXIOQBBTSS-UHFFFAOYSA-N,6,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
5281643,Hyperoside,464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-DTGCRPNFSA-N,12,0.4,5,1,NA,6,NA,11,NA,NA,303,61,NA,364,NA,667,NA,NA,4,23
5281644,Jacareubin,326.3,C18H14O6,"InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3",CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)C,UCLUVPCGXYTYEK-UHFFFAOYSA-N,6,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
5281647,Mangiferin,422.3,C19H18O11,"InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1",C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,AEDDIBAIWPIIBD-ZJKJAXBQSA-N,12,-0.4,11,4,NA,11,NA,24,1,NA,658,239,NA,658,NA,1435,60,NA,5,51
5281650,alpha-Mangostin,410.5,C24H26O6,"InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C,GNRIZKKCNOBBMO-UHFFFAOYSA-N,14,6.3,14,1,NA,5,NA,12,NA,NA,874,62,NA,312,NA,749,NA,NA,4,32
5281654,Isorhamnetin,316.26,C16H12O7,"InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,IZQSVPBOUDKVDZ-UHFFFAOYSA-N,13,1.9,8,2,NA,1,NA,8,NA,NA,481,120,NA,60,NA,481,NA,NA,4,19
5281656,Norathyriol,260.2,C13H8O6,"InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H",C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O,ZHTQCPCDXKMMLU-UHFFFAOYSA-N,8,2.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5281657,Norlichexanthone,258.23,C14H10O5,"InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3",CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O,AQZHBCDRWFMXIN-UHFFFAOYSA-N,7,2.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
5281665,Isoscutellarein,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O,NXHQVROAKYDSNW-UHFFFAOYSA-N,6,1.4,2,NA,NA,2,NA,1,NA,NA,158,NA,NA,158,NA,79,NA,NA,3,5
5281666,Kaempferide,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3",COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,SQFSKOYWJBQGKQ-UHFFFAOYSA-N,11,2.2,2,NA,NA,NA,NA,4,NA,NA,145,NA,NA,NA,NA,290,NA,NA,2,6
5281667,Kuwanon G,692.7,C40H36O11,"InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3/t27-,28-,34-/m0/s1",CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O,APPXYONGBIXGRO-AIQWNVMPSA-N,6,7.3,2,NA,NA,1,NA,2,NA,NA,158,NA,NA,79,NA,158,NA,NA,3,5
5281670,Morin,302.23,C15H10O7,"InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H",C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,YXOLAZRVSSWPPT-UHFFFAOYSA-N,13,1.5,3,NA,NA,1,NA,1,NA,NA,234,NA,NA,78,NA,78,NA,NA,3,5
5281671,Morusin,420.5,C25H24O6,"InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3",CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C,XFFOMNJIDRDDLQ-UHFFFAOYSA-N,11,5.5,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,220,NA,NA,2,4
5281672,Myricetin,318.23,C15H10O8,"InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H",C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,IKMDFBPHZNJCSN-UHFFFAOYSA-N,13,1.2,53,5,1,16,NA,41,2,1,2929,276,55,884,NA,2266,111,55,7,119
5281673,Myricitrin,464.4,C21H20O12,"InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O,DCYOADKBABEMIQ-OWMUPTOHSA-N,11,0.5,3,NA,NA,5,NA,7,NA,NA,204,NA,NA,340,NA,475,NA,NA,3,15
5281675,Orientin,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,PLAPMLGJVGLZOV-VPRICQMDSA-N,7,-0.2,6,3,NA,4,NA,6,NA,NA,388,194,NA,259,NA,388,NA,NA,4,19
5281691,Rhamnetin,316.26,C16H12O7,"InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3",COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O,JGUZGNYPMHHYRK-UHFFFAOYSA-N,12,1.9,2,NA,NA,NA,NA,1,NA,NA,145,NA,NA,NA,NA,72,NA,NA,2,3
5281696,Sciadopitysin,580.5,C33H24O10,"InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC,YCXRBCHEOFVYEN-UHFFFAOYSA-N,8,6,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
5281697,Scutellarein,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O,JVXZRQGOGOXCEC-UHFFFAOYSA-N,10,1.4,5,NA,NA,NA,NA,2,NA,NA,345,NA,NA,NA,NA,138,NA,NA,2,7
5281699,Tamarixetin,316.26,C16H12O7,"InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,FPLMIPQZHHQWHN-UHFFFAOYSA-N,10,1.9,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
5281700,Tambulin,344.3,C18H16O7,"InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3",COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O,KAPZSMYEZDLAFB-UHFFFAOYSA-N,6,3.1,1,NA,1,1,NA,1,1,NA,89,NA,89,89,NA,89,89,NA,5,5
5281701,Tricetin,302.23,C15H10O7,"InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H",C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,ARSRJFRKVXALTF-UHFFFAOYSA-N,12,1,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
5281702,Tricin,330.29,C17H14O7,"InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3",COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,HRGUSFBJBOKSML-UHFFFAOYSA-N,9,1.7,2,NA,NA,NA,NA,1,NA,NA,140,NA,NA,NA,NA,70,NA,NA,2,3
5281703,Wogonin,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3",COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O,XLTFNNCXVBYBSX-UHFFFAOYSA-N,9,3,7,NA,NA,3,NA,16,NA,NA,419,NA,NA,179,NA,957,NA,NA,3,26
5281707,Coumestrol,268.22,C15H8O5,"InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H",C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O,ZZIALNLLNHEQPJ-UHFFFAOYSA-N,12,2.8,4,NA,NA,2,NA,4,NA,NA,256,NA,NA,128,NA,256,NA,NA,3,10
5281708,Daidzein,254.24,C15H10O4,"InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,ZQSIJRDFPHDXIC-UHFFFAOYSA-N,14,2.5,23,6,NA,11,NA,33,NA,NA,1200,313,NA,574,NA,1721,NA,NA,4,73
5281710,"(1R,5R,6R,13S,21S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol",576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29+,30+/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-HXELJOEASA-N,3,2.4,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
5281712,Astringin,406.4,C20H22O9,"InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1",C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,PERPNFLGJXUDDW-CUYWLFDKSA-N,8,0.7,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
5281717,Oxyresveratrol,244.24,C14H12O4,"InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+",C1=CC(=C(C=C1O)O)/C=C/C2=CC(=CC(=C2)O)O,PDHAOJSHSJQANO-OWOJBTEDSA-N,10,2.8,14,2,NA,4,NA,10,1,NA,954,136,NA,272,NA,681,68,NA,5,31
5281718,Polydatin,390.4,C20H22O8,"InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1",C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,HSTZMXCBWJGKHG-CUYWLFDKSA-N,13,1.7,5,1,NA,5,NA,13,1,NA,308,62,NA,308,NA,802,62,NA,5,25
5281727,Pterostilbene,256.3,C16H16O3,"InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+",COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC,VLEUZFDZJKSGMX-ONEGZZNKSA-N,13,3.8,15,3,NA,NA,NA,16,NA,NA,903,181,NA,NA,NA,963,NA,NA,3,34
5281728,epsilon-Viniferin,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m1/s1",C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O,FQWLMRXWKZGLFI-YVYUXZJTSA-N,6,5.4,5,NA,3,2,NA,4,1,NA,355,NA,213,142,NA,284,71,NA,5,15
5281758,beta-Asarone,208.25,C12H16O3,"InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-",C/C=C\\C1=CC(=C(C=C1OC)OC)OC,RKFAZBXYICVSKP-WAYWQWQTSA-N,11,3,32,6,NA,9,NA,20,4,NA,2176,408,NA,612,NA,1360,272,NA,5,71
5281762,5-O-Caffeoylshikimic acid,336.29,C16H16O8,"InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1",C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O,QMPHZIPNNJOWQI-GDDAOPKQSA-N,6,0.2,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
5281764,Chicoric acid,474.4,C22H18O12,"InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1",C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O,YDDGKXBLOXEEMN-IABMMNSOSA-N,12,2,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
5281767,"(1E,4Z,6E)-5-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one",368.4,C21H20O6,"InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-",COC1=C(C=CC(=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)/O)O,ZIUSSTSXXLLKKK-KOBPDPAPSA-N,10,4,2,1,NA,NA,NA,NA,NA,NA,145,73,NA,NA,NA,NA,NA,NA,2,3
5281769,Cynarine,516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1",C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-RVXRWRFUSA-N,8,1.5,3,1,NA,NA,NA,3,NA,NA,215,72,NA,NA,NA,215,NA,NA,3,7
5281771,Echinacoside,786.7,C35H46O20,"InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O,FSBUXLDOLNLABB-ISAKITKMSA-N,10,-2.1,10,NA,NA,19,NA,12,1,NA,687,NA,NA,1305,NA,825,69,NA,4,42
5281773,Forsythiaside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O,DTOUWTJYUCZJQD-UJERWXFOSA-N,7,-0.5,4,NA,NA,NA,NA,4,NA,NA,290,NA,NA,NA,NA,290,NA,NA,2,8
5281779,Irilone,298.25,C16H10O6,"InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2",C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O,NUGRQNBDTZWXTP-UHFFFAOYSA-N,10,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
5281780,"3,4-Dicaffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1",C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,UFCLZKMFXSILNL-PSEXTPKNSA-N,10,1.5,7,2,NA,NA,NA,1,NA,NA,498,142,NA,NA,NA,71,NA,NA,3,10
5281781,Irisolidone,314.29,C17H14O6,"InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)11-8-23-13-7-12(18)17(22-2)16(20)14(13)15(11)19/h3-8,18,20H,1-2H3",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O,VOOFPOMXNLNEOF-UHFFFAOYSA-N,7,3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
5281787,Caffeic acid phenethyl ester,284.31,C17H16O4,"InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+",C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O,SWUARLUWKZWEBQ-VQHVLOKHSA-N,10,4.2,12,3,2,11,NA,37,1,NA,685,171,114,628,NA,2112,57,NA,6,66
5281788,Plantamajoside,640.6,C29H36O16,"InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1",C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,KFEFLPDKISUVNR-QJEHNBJNSA-N,6,-1,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
5281792,Rosmarinic acid,360.3,C18H16O8,"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,DOUMFZQKYFQNTF-WUTVXBCWSA-N,15,2.4,70,10,5,21,NA,48,NA,2,3899,557,279,1170,NA,2674,NA,111,6,156
5281793,Salvianolic acid A,494.4,C26H22O10,"InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O,YMGFTDKNIWPMGF-UCPJVGPRSA-N,10,3.9,15,3,NA,3,NA,7,NA,NA,966,193,NA,193,NA,451,NA,NA,4,28
5281794,Shogaol,276.4,C17H24O3,"InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+",CCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC,OQWKEEOHDMUXEO-BQYQJAHWSA-N,12,3.7,12,4,NA,5,NA,14,NA,NA,772,257,NA,322,NA,900,NA,NA,4,35
5281800,Acteoside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-ZLSOWSIRSA-N,10,-0.5,25,2,NA,9,NA,18,2,NA,1506,120,NA,542,NA,1084,120,NA,5,56
5281801,Orobol,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H",C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O)O,IOYHCQBYQJQBSK-UHFFFAOYSA-N,10,2.3,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
5281803,Pratensein,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3",COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O,FPIOBTBNRZPWJW-UHFFFAOYSA-N,10,2.6,2,NA,NA,NA,NA,1,NA,NA,166,NA,NA,NA,NA,83,NA,NA,2,3
5281806,Psoralidin,336.3,C20H16O5,"InChI=1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3",CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C,YABIJLLNNFURIJ-UHFFFAOYSA-N,11,4.7,2,NA,NA,1,NA,1,NA,NA,148,NA,NA,74,NA,74,NA,NA,3,4
5281807,Puerarin,416.4,C21H20O9,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,HKEAFJYKMMKDOR-VPRICQMDSA-N,13,0,30,4,NA,26,NA,31,6,NA,1690,225,NA,1465,NA,1746,338,NA,5,97
5281811,Tectorigenin,300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3",COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O,OBBCRPUNCUPUOS-UHFFFAOYSA-N,12,2.6,1,NA,NA,2,NA,3,NA,NA,71,NA,NA,143,NA,214,NA,NA,3,6
5281813,Wedelolactone,314.25,C16H10O7,"InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3",COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O,XQDCKJKKMFWXGB-UHFFFAOYSA-N,10,2.4,NA,NA,NA,1,NA,4,1,NA,NA,NA,NA,69,NA,276,69,NA,3,6
5281825,(+)-Himbacine,345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1",C[C@@H]1CCC[C@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,FMPNFDSPHNUFOS-YKCJDCANSA-N,8,5,5,NA,NA,NA,NA,1,1,NA,371,NA,NA,NA,NA,74,74,NA,3,7
5281846,Haplopine,245.23,C13H11NO4,"InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3",COC1=C2C=COC2=NC3=C1C=CC(=C3OC)O,LJKPBWHZRNQEMO-UHFFFAOYSA-N,8,2.5,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
5281847,Rottlerin,516.5,C30H28O8,"InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+",CC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)O,DEZFNHCVIZBHBI-ZHACJKMWSA-N,12,5.9,3,NA,NA,17,NA,19,3,NA,175,NA,NA,991,NA,1107,175,NA,4,42
5281852,Bilobol,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7-",CCCCCC/C=C\\CCCCCCCC1=CC(=CC(=C1)O)O,TUGAUFMQYWZJAB-FPLPWBNLSA-N,8,8.1,1,1,NA,NA,NA,NA,NA,NA,86,86,NA,NA,NA,NA,NA,NA,2,2
5281854,Cardanol monoene,302.5,C21H34O,"InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7-",CCCCCC/C=C\\CCCCCCCC1=CC(=CC=C1)O,YLKVIMNNMLKUGJ-FPLPWBNLSA-N,8,8.5,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
5281855,Ellagic acid,302.19,C14H6O8,"InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H",C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,AFSDNFLWKVMVRB-UHFFFAOYSA-N,14,1.1,36,10,2,21,NA,54,3,NA,1886,524,105,1100,NA,2829,157,NA,6,126
5281858,Ginkgolic acid,346.5,C22H34O3,"InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-",CCCCCC/C=C\\CCCCCCCC1=C(C(=CC=C1)O)C(=O)O,YXHVCZZLWZYHSA-FPLPWBNLSA-N,9,8.5,4,2,NA,2,NA,1,NA,NA,290,145,NA,145,NA,72,NA,NA,4,9
5281865,Tigloidine,223.31,C13H21NO2,"InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+",C/C=C(\\C)/C(=O)OC1CC2CCC(C1)N2C,UVHGSMZRSVGWDJ-RUDMXATFSA-N,6,2.5,NA,NA,1,NA,NA,NA,1,NA,NA,NA,93,NA,NA,NA,93,NA,2,2
5281872,Bifenthrin,422.9,C23H22ClF3O2,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-",CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3C(C3(C)C)/C=C(/C(F)(F)F)\\Cl,OMFRMAHOUUJSGP-UNOMPAQXSA-N,14,6,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,248,NA,NA,1,4
5281873,Cyhalothrin,449.8,C23H19ClF3NO3,"InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-",CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\\Cl)C,ZXQYGBMAQZUVMI-UNOMPAQXSA-N,14,6.1,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
5281875,Hydramethylnon,494.5,C25H24F6N4,"InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+",CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C,IQVNEKKDSLOHHK-FNCQTZNRSA-N,13,6.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
5281877,Retinoyl beta-glucuronide,476.6,C26H36O8,"InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)/C)/C,MTGFYEHKPMOVNE-NEFMKCFNSA-N,8,4.4,19,4,1,21,NA,18,2,NA,902,190,47,997,NA,854,95,NA,6,65
5281878,Flupenthixol,434.5,C23H25F3N2OS,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5+",C1CN(CCN1CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,NJMYODHXAKYRHW-BLLMUTORSA-N,12,4.5,4,8,NA,9,3,5,12,1,241,482,NA,543,181,301,724,60,7,42
5281881,Flupentixol,434.5,C23H25F3N2OS,"InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-",C1CN(CCN1CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,NJMYODHXAKYRHW-DVZOWYKESA-N,14,4.5,4,7,1,12,4,5,15,1,236,413,59,709,236,295,886,59,8,49
5281884,Valspodar,1214.6,C63H111N11O12,"InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1",C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C,YJDYDFNKCBANTM-QCWCSKBGSA-N,10,7.7,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,NA,NA,NA,NA,NA,2,3
5281885,"[(3R,5R,6S,7R,8E,10R,11R,12Z,14E)-6-Hydroxy-5,11,21-trimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m1/s1",C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-VKNBREQOSA-N,7,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
5281888,Verlukast,515.1,C26H27ClN2O3S2,"InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+",CN(C)C(=O)CCSC(C1=CC=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)Cl)C=C2)SCCC(=O)O,AXUZQJFHDNNPFG-UXBLZVDNSA-N,11,5.3,4,NA,NA,3,NA,4,NA,NA,244,NA,NA,183,NA,244,NA,NA,3,11
5281894,7-Hydroxyflavone,238.24,C15H10O3,"InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H",C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O,MQGPSCMMNJKMHQ-UHFFFAOYSA-N,11,3.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
5281899,Oligomycin A,791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",CC[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-WMBHJXFZSA-N,10,7.1,21,NA,4,15,1,27,2,NA,1147,NA,219,819,55,1475,109,NA,6,70
5281912,Prostaglandin A1,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O,BGKHCLZFGPIKKU-LDDQNKHRSA-N,12,4.4,8,1,NA,4,NA,7,NA,NA,518,65,NA,259,NA,453,NA,NA,4,20
5281915,Coenzyme Q10,863.3,C59H90O4,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,ACTIUHUUMQJHFO-UPTCCGCDSA-N,13,19.4,151,51,86,296,4,424,50,7,6741,2277,3839,13214,179,18928,2232,312,8,1069
5281929,Methyl jasmonate,224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1",CC/C=C\\C[C@@H]1[C@H](CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-WQMVXFAESA-N,12,1.9,8,NA,NA,3,NA,6,2,NA,458,NA,NA,172,NA,343,114,NA,4,19
5281951,"4,4'-Diisothiocyanostilbene-2,2'-disulfonic acid",454.5,C16H10N2O6S4,"InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+",C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O,YSCNMFDFYJUPEF-OWOJBTEDSA-N,9,4.5,5,1,1,1,NA,7,NA,NA,278,60,60,56,NA,389,NA,NA,5,15
5281953,Syringetin,346.3,C17H14O8,"InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3",COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,UZMAPBJVXOGOFT-UHFFFAOYSA-N,8,1.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5281954,Tectochrysin,268.26,C16H12O4,"InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3",COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O,IRZVHDLBAYNPCT-UHFFFAOYSA-N,10,2.4,1,2,NA,NA,NA,1,NA,NA,77,154,NA,NA,NA,77,NA,NA,3,4
5281969,Anandamide,347.5,C22H37NO2,"InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO,LGEQQWMQCRIYKG-DOFZRALJSA-N,11,5.4,50,5,18,46,1,115,11,NA,2474,247,890,2276,49,5689,544,NA,7,246
5281990,Copalyl diphosphate,450.4,C20H36O7P2,"InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t17-,18-,20+/m0/s1",C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C,JCAIWDXKLCEQEO-ATPOGHATSA-N,5,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5282054,Cerulenin,223.27,C12H17NO3,"InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1",C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N,GVEZIHKRYBHEFX-NQQPLRFYSA-N,13,0.8,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
5282071,Ascomycin,792,C43H69NO12,"InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\\C,ZDQSOHOQTUFQEM-NURRSENYSA-N,12,2.5,2,NA,NA,NA,NA,1,NA,NA,139,NA,NA,NA,NA,70,NA,NA,2,3
5282079,Mycolactone,743,C44H70O9,"InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1",C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C,WKTLNJXZVDLRTJ-QRRXZRELSA-N,4,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
5282090,"(1S,13S,15S,18S)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol",317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15-,16?,17+/m1/s1",CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O,ZSTPNQLNQBRLQF-DHQLAWRFSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
5282096,Caffeyl alcohol,166.17,C9H10O3,"InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+",C1=CC(=C(C=C1/C=C/CO)O)O,ZCKDCRKBURQZPT-OWOJBTEDSA-N,7,1.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5282102,Astragalin,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,JPUKWEQWGBDDQB-QSOFNFLRSA-N,10,0.7,7,NA,NA,2,NA,3,NA,NA,443,NA,NA,126,NA,190,NA,NA,3,12
5282105,N-Arachidonoyl dopamine,439.6,C28H41NO3,"InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CC(=C(C=C1)O)O,MVVPIAAVGAWJNQ-DOFZRALJSA-N,10,7.3,1,NA,NA,2,NA,5,NA,NA,72,NA,NA,143,NA,358,NA,NA,3,8
5282106,N-Oleoyldopamine,417.6,C26H43NO3,"InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O,QQBPLXNESPTPNU-KTKRTIGZSA-N,11,8.3,NA,NA,NA,2,NA,3,1,NA,NA,NA,NA,146,NA,219,73,NA,3,6
5282108,alpha-Ionone,192.3,C13H20O,"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+",CC1=CCCC(C1/C=C/C(=O)C)(C)C,UZFLPKAIBPNNCA-BQYQJAHWSA-N,13,3,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
5282138,Cilnidipine,492.5,C27H28N2O7,"InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+",CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCOC,KJEBULYHNRNJTE-DHZHZOJOSA-N,14,4.4,1,2,NA,NA,NA,NA,NA,NA,65,131,NA,NA,NA,NA,NA,NA,2,3
5282149,Trifolin,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O,JPUKWEQWGBDDQB-DTGCRPNFSA-N,6,0.7,1,1,NA,NA,NA,1,NA,NA,82,82,NA,NA,NA,82,NA,NA,3,3
5282150,Rhoifolin,578.5,C27H30O14,"InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,RPMNUQRUHXIGHK-PYXJVEIZSA-N,7,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5282152,Lonicerin,594.5,C27H30O15,"InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,SHPPXMGVUDNKLV-KMFFXDMSSA-N,9,-0.6,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
5282164,gamma-Oryzanol,602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-FSVGXZBPSA-N,13,12.1,4,1,NA,2,NA,10,1,NA,269,67,NA,135,NA,673,67,NA,5,18
5282165,Josamycin,828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-NGVXBBESSA-N,12,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
5282168,S-[(E)-2-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate,466.4,C19H23N4O6PS,"InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13+",CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\\CCOP(=O)(O)O)/SC(=O)C2=CC=CC=C2)/C,BTNNPSLJPBRMLZ-GHRIWEEISA-N,8,0.5,10,4,NA,NA,NA,11,NA,NA,675,270,NA,NA,NA,743,NA,NA,3,25
5282175,Isopropyl unoprostone,424.6,C25H44O5,"InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1",CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(C)C)O)O,XXUPXHKCPIKWLR-JHUOEJJVSA-N,11,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
5282181,Alfacalcidol,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-AVJTYSNKSA-N,13,6.8,6,5,NA,1,NA,2,1,NA,324,270,NA,54,NA,108,54,NA,5,15
5282184,Ethyl linoleate,308.5,C20H36O2,"InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC,FMMOOAYVCKXGMF-MURFETPASA-N,11,7.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
5282199,Teprenone,330.5,C23H38O,"InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)C,HUCXKZBETONXFO-NJFMWZAGSA-N,9,7.4,5,1,1,4,NA,11,1,1,315,63,63,252,NA,694,63,63,7,24
5282217,Neoxanthin,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\\C=C\\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C,PGYAYSRVSAJXTE-FTLOKQSXSA-N,8,8.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
5282218,9-cis-Violaxanthin,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C/[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C/[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C,SZCBXWMUOPQSOX-NLNQYMAJSA-N,6,9.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5282230,Tranilast,327.3,C18H17NO5,"InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+",COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC,NZHGWWWHIYHZNX-CSKARUKUSA-N,15,3.2,3,NA,NA,NA,NA,6,NA,NA,178,NA,NA,NA,NA,356,NA,NA,2,9
5282250,"4-Acetamido-4'-isothiocyanostilbene-2,2'-disulphonic acid",454.5,C17H14N2O7S3,"InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/b3-2+",CC(=O)NC1=CC(=C(C=C1)/C=C/C2=C(C=C(C=C2)N=C=S)S(=O)(=O)O)S(=O)(=O)O,YJCCSLGGODRWKK-NSCUHMNNSA-N,9,2.3,1,1,NA,NA,NA,NA,NA,NA,68,68,NA,NA,NA,NA,NA,NA,2,2
5282251,Dinitrostilbenedisulfonic acid,430.4,C14H10N2O10S2,"InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+",C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O,UETHPMGVZHBAFB-OWOJBTEDSA-N,10,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5282253,Domoic acid,311.33,C15H21NO6,"InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1",C[C@H](/C=C/C=C(/C)\\[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O,VZFRNCSOCOPNDB-AOKDLOFSSA-N,14,-1.3,8,4,5,8,1,33,2,NA,473,237,296,473,59,1952,118,NA,7,61
5282260,Prostaglandin D3,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1",CC/C=C\\C[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\\CCCC(=O)O)O,ANOICLBSJIMQTA-WXGBOJPQSA-N,9,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5282263,8-Epi-prostaglandin F2alpha,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-NAPLMKITSA-N,9,2.7,18,3,NA,2,NA,7,NA,NA,1040,173,NA,116,NA,405,NA,NA,4,30
5282280,2-Arachidonoylglycerol,378.5,C23H38O4,"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO,RCRCTBLIHCHWDZ-DOFZRALJSA-N,11,5.3,44,4,20,38,1,100,7,NA,2325,211,1057,2008,53,5283,370,NA,7,214
5282281,Glyceryl arachidonate,378.5,C23H38O4,"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(CO)O,DCPCOKIYJYGMDN-DOFZRALJSA-N,7,5.5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
5282288,Trimethyl[2-[[2-[(hexadecanoyloxy)methyl]-2-[(Z)-9-octadecenoyloxy]ethoxy](oxylato)phosphinyloxy]ethyl]aminium,761.1,C42H83NO8P,"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC,WTJKGGKOPKCXLL-MRCUWXFGSA-O,2,13.7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5282293,1-Palmitoyl-2-oleoylglycero-3-phosphoglycerol,749,C40H77O10P,"InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,PAZGBAOHGQRCBP-ZCXUNETKSA-N,7,12.3,1,NA,NA,2,NA,2,NA,NA,81,NA,NA,162,NA,162,NA,NA,3,5
5282309,"N,N-Dimethylsphingosine",327.5,C20H41NO2,"InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/b17-16+/t19-,20+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N(C)C)O,YRXOQXUDKDCXME-YIVRLKKSSA-N,10,6.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
5282337,"3,4-Dimethoxy-N-(4-(3-nitrophenyl)thiazol-2-yl)benzenesulfonamide",421.5,C17H15N3O6S2,"InChI=1S/C17H15N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3,(H,18,19)",COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=CS2)C3=CC(=CC=C3)[N+](=O)[O-])OC,NDPBMCKQJOZAQX-UHFFFAOYSA-N,9,3.2,3,NA,3,1,NA,4,NA,NA,244,NA,244,81,NA,325,NA,NA,4,11
5282347,alpha-Tocotrienol,424.7,C29H44O2,"InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1",CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C(=C1O)C)C,RZFHLOLGZPDCHJ-XZXLULOTSA-N,10,9.3,6,1,NA,NA,NA,14,NA,NA,427,71,NA,NA,NA,996,NA,NA,3,21
5282348,beta-Tocotrienol,410.6,C28H42O2,"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1",CC1=CC(=C(C2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C)O,FGYKUFVNYVMTAM-WAZJVIJMSA-N,8,8.9,3,2,NA,NA,NA,NA,NA,NA,254,169,NA,NA,NA,NA,NA,NA,2,5
5282349,gamma-Tocotrienol,410.6,C28H42O2,"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1",CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O,OTXNTMVVOOBZCV-WAZJVIJMSA-N,11,8.9,3,NA,NA,NA,NA,5,NA,NA,193,NA,NA,NA,NA,321,NA,NA,2,8
5282350,delta-Tocotrienol,396.6,C27H40O2,"InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1",CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O,ODADKLYLWWCHNB-LDYBVBFYSA-N,11,8.6,5,1,NA,1,NA,6,NA,NA,333,67,NA,67,NA,400,NA,NA,4,13
5282360,4-Hydroxyestradiol,288.4,C18H24O3,"InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O,QOZFCKXEVSGWGS-ZHIYBZGJSA-N,12,3.7,1,NA,NA,1,NA,2,NA,NA,66,NA,NA,66,NA,132,NA,NA,3,4
5282361,4-Hydroxychalcone,224.25,C15H12O2,"InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+",C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O,PWWCDTYUYPOAIU-DHZHZOJOSA-N,11,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5282367,Menatetrenone,444.6,C31H40O2,"InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+",CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,DKHGMERMDICWDU-GHDNBGIDSA-N,15,8.9,15,3,NA,11,NA,6,NA,NA,867,173,NA,635,NA,347,NA,NA,4,35
5282375,Etretinate,354.5,C23H30O3,"InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+",CCOC(=O)/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C(=C(C=C1C)OC)C)C,HQMNCQVAMBCHCO-DJRRULDNSA-N,15,6.8,113,13,7,31,NA,130,2,NA,4672,537,289,1282,NA,5375,83,NA,6,296
5282379,Isotretinoin,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C(=O)O)/C)/C,SHGAZHPCJJPHSC-XFYACQKRSA-N,16,6.3,5,NA,NA,1,NA,8,NA,NA,233,NA,NA,47,NA,372,NA,NA,3,14
5282381,Misoprostol,382.5,C22H38O5,"InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1",CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,OJLOPKGSLYJEMD-URPKTTJQSA-N,14,3.7,5,1,1,NA,NA,4,1,NA,238,48,48,NA,NA,191,48,NA,5,12
5282411,Epoprostenol,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O,KAQKFAOMNZTLHT-OZUDYXHBSA-N,14,2.9,33,4,NA,11,NA,30,NA,NA,1290,156,NA,430,NA,1173,NA,NA,4,78
5282413,"4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-Dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid",754,C43H49N2O6S2,"InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1",CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/C=C/C=C\\4/C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C,BDBMLMBYCXNVMC-UHFFFAOYSA-O,9,8.6,7,3,NA,NA,NA,12,NA,NA,289,124,NA,NA,NA,495,NA,NA,3,22
5282426,Dothiepin,295.4,C19H21NS,"InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-",CN(C)CC/C=C\\1/C2=CC=CC=C2CSC3=CC=CC=C31,PHTUQLWOUWZIMZ-BOPFTXTBSA-N,13,4.5,NA,2,NA,NA,NA,NA,1,NA,NA,130,NA,NA,NA,NA,65,NA,2,3
5282428,"1H-Cyclopenta(b)benzofuran-5-butanoic acid, 2,3,3a,8b-tetrahydro-2-hydroxy-1-(3-hydroxy-4-methyl-1-octen-6-ynyl)-",398.5,C24H30O5,"InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+",CC#CCC(C)C(/C=C/C1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O,CTPOHARTNNSRSR-OUKQBFOZSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
5282440,Ozagrel,228.25,C13H12N2O2,"InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+",C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O,SHZKQBHERIJWAO-AATRIKPKSA-N,11,1.6,1,1,NA,NA,NA,1,NA,NA,62,62,NA,NA,NA,62,NA,NA,3,3
5282443,Triprolidine,278.4,C19H22N2,"InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+",CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3,CBEQULMOCCWAQT-WOJGMQOQSA-N,16,3.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
5282452,Pitavastatin,421.5,C25H24FNO4,"InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1",C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F,VGYFMXBACGZSIL-MCBHFWOFSA-N,15,3.5,12,4,NA,2,NA,7,NA,NA,692,231,NA,115,NA,404,NA,NA,4,25
5282457,Linoelaidic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+",CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,OYHQOLUKZRVURQ-AVQMFFATSA-N,9,6.8,1,1,NA,NA,NA,1,NA,NA,71,71,NA,NA,NA,71,NA,NA,3,3
5282459,Cinepazide,417.5,C22H31N3O5,"InChI=1S/C22H31N3O5/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24/h6-7,14-15H,4-5,8-13,16H2,1-3H3/b7-6+",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N2CCN(CC2)CC(=O)N3CCCC3,RCUDFXMNPQNBDU-VOTSOKGWSA-N,10,1.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,1,1
5282596,Hexatriacontanoic acid,537,C36H72O2,"InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,LRKATBAZQAWAGV-UHFFFAOYSA-N,6,17.2,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,1,2
5282598,Octatriacontanoic acid,565,C38H76O2,"InChI=1S/C38H76O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38(39)40/h2-37H2,1H3,(H,39,40)",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,AJQRZOBUACOSBG-UHFFFAOYSA-N,5,18.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,1,1
5282724,2-Decenoic acid,170.25,C10H18O2,"InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+",CCCCCCC/C=C/C(=O)O,WXBXVVIUZANZAU-CMDGGOBGSA-N,11,3.8,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5282743,Hexadecenoic acid,254.41,C16H30O2,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18)/b15-14+",CCCCCCCCCCCCC/C=C/C(=O)O,ZVRMGCSSSYZGSM-CCEZHUSRSA-N,11,7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5282750,Octadecenoic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16+",CCCCCCCCCCCCCCC/C=C/C(=O)O,LKOVPWSSZFDYPG-WUKNDPDISA-N,7,8.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
5282761,Vaccenic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-",CCCCCC/C=C\\CCCCCCCCCC(=O)O,UWHZIFQPPBDJPM-FPLPWBNLSA-N,11,6.5,2,1,NA,1,NA,1,NA,NA,131,65,NA,65,NA,65,NA,NA,4,5
5282768,11-Eicosenoic acid,310.5,C20H38O2,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-",CCCCCCCC/C=C\\CCCCCCCCCC(=O)O,BITHHVVYSMSWAG-KTKRTIGZSA-N,8,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5282796,"9,11-Octadecadienoic acid",280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+",CCCCCC/C=C/C=C/CCCCCCCC(=O)O,JBYXPOFIGCOSSB-XBLVEGMJSA-N,9,7.1,6,1,NA,2,NA,10,NA,NA,319,53,NA,106,NA,532,NA,NA,4,19
5282809,"4,7,10-Hexadecatrienoic acid",250.38,C16H26O2,"InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h6-7,9-10,12-13H,2-5,8,11,14-15H2,1H3,(H,17,18)/b7-6+,10-9+,13-12+",CCCCC/C=C/C/C=C/C/C=C/CCC(=O)O,SBIXFICRPNNLIR-YHTMAJSVSA-N,5,5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5282826,"(8E,11E,14E)-Icosa-8,11,14-trienoic acid",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+",CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O,HOBAELRKJCKHQD-YHTMAJSVSA-N,5,7.2,7,3,NA,NA,NA,1,NA,NA,417,179,NA,NA,NA,60,NA,NA,3,11
5282827,"11, 14, 17-Icosatrienoic acid",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+",CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)O,AHANXAKGNAKFSK-IUQGRGSQSA-N,6,6.9,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
5282838,beta-Parinaric acid,276.4,C18H28O2,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3+,6-5+,8-7+,10-9+",CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O,IJTNSXPMYKJZPR-BYFNFPHLSA-N,7,5.9,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,1,2
5282844,"7,10,13,16-Docosatetraenoic acid",332.5,C22H36O2,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6+,10-9+,13-12+,16-15+",CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O,TWSWSIQAPQLDBP-CGRWFSSPSA-N,6,7.4,1,NA,NA,NA,NA,2,NA,NA,73,NA,NA,NA,NA,147,NA,NA,2,3
5282850,"7,10,13,16,19-Docosapentaenoic acid",330.5,C22H34O2,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3+,7-6+,10-9+,13-12+,16-15+",CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O,YUFFSWGQGVEMMI-RCHUDCCISA-N,6,6.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,2,2
5282913,15-Hydroxy stearic acid,300.5,C18H36O3,"InChI=1S/C18H36O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCC(CCCCCCCCCCCCCC(=O)O)O,BKVAAWMQOQLENB-UHFFFAOYSA-N,5,6.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5282944,"9-Hydroxy-10E,12Z-octadecadienoic acid",296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+",CCCCC/C=C\\C=C\\C(CCCCCCCC(=O)O)O,NPDSHTNEKLQQIJ-ZJHFMPGASA-N,9,5.3,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,72,NA,NA,NA,NA,2,2
5282947,Coriolic acid,296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+",CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)O,HNICUWMFWZBIFP-BSZOFBHHSA-N,7,5.3,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
5282948,"13-Hydroxy-9,11-octadecadienoic acid",296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+",CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)O,HNICUWMFWZBIFP-KDFHGORWSA-N,7,5.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
5283012,13-OxoODE,294.4,C18H30O3,"InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+",CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O,JHXAZBBVQSRKJR-KDFHGORWSA-N,7,5.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5283039,"13,14-Dihydro-15-keto-pgf2alpha",354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,18+,19-/m1/s1",CCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O,VKTIONYPMSCHQI-XAGFEHLVSA-N,11,2.6,2,NA,NA,NA,NA,NA,NA,NA,131,NA,NA,NA,NA,NA,NA,NA,1,2
5283042,"15-Keto-13,14-dihydroprostaglandin A2",334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4-/t16-,18+/m0/s1",CCCCCC(=O)CC[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O,FMKLAIBZMCURLI-BFVRRIQPSA-N,9,3.4,3,NA,NA,2,NA,3,NA,NA,223,NA,NA,148,NA,223,NA,NA,3,8
5283049,Prostaglandin I3,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h3-4,8,10-11,14,16-19,21-22H,2,5-7,9,12-13H2,1H3,(H,23,24)/b4-3-,11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1",CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O,NCYSTSFUYSFMEO-OBLTVXDOSA-N,6,2.4,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5283068,17-Phenyl-omega-trinor-PGE2,386.5,C23H30O5,"InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1",C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCC2=CC=CC=C2)O)O,FOBVMYJQWZOGGJ-XYRJXBATSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5283076,PGF2alpha-EA,397.5,C22H39NO5,"InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)O)O)O,XCVCLIRZZCGEMU-WLOFLUCMSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5283078,5-trans-PGF2alpha,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t15-,16+,17+,18-,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-UAAPODJFSA-N,9,2.7,3,1,NA,1,NA,2,NA,NA,191,64,NA,64,NA,128,NA,NA,4,7
5283125,Leukotriene B5,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1",CC/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O,BISQPGCQOHLHQK-HDNPQISLSA-N,8,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
5283134,11-trans-Leukotriene C4,625.8,C30H47N3O9S,"InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9+,12-11+,16-13+/t22-,23-,24-,25+/m0/s1",CCCCC/C=C\\C/C=C/C=C/C=C/[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N,GWNVDXQDILPJIG-CCHJCNDSSA-N,10,0.7,5,2,NA,2,NA,6,NA,NA,286,115,NA,115,NA,344,NA,NA,4,15
5283137,Thromboxane B2,370.5,C20H34O6,"InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)O)O,XNRNNGPBEPRNAR-JQBLCGNGSA-N,12,2.4,11,5,NA,1,NA,7,NA,NA,489,222,NA,44,NA,311,NA,NA,4,24
5283138,"2,3-Dinor-TXB2",342.4,C18H30O6,"InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CC(=O)O)O,RJHNVFKNIJQTQF-LMIBIYGPSA-N,8,1.8,1,1,NA,NA,NA,1,NA,NA,67,67,NA,NA,NA,67,NA,NA,3,3
5283142,"5,6-Dihydroxy-8Z,11Z,14Z-eicosatrienoic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-",CCCCC/C=C\\C/C=C\\C/C=C\\CC(C(CCCC(=O)O)O)O,GFNYAPAJUNPMGH-QNEBEIHSSA-N,9,4.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5283144,"8,9-Dihydroxy-5Z,11Z,14Z-eicosatrienoic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,12-9-,13-10-",CCCCC/C=C\\C/C=C\\CC(C(C/C=C\\CCCC(=O)O)O)O,DCJBINATHQHPKO-TYAUOURKSA-N,8,4.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
5283147,"14,15-Dihydroxy-5Z,8Z,11Z-eicosatrienoic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,13-10-",CCCCCC(C(C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O,SYAWGTIVOGUZMM-ILYOTBPNSA-N,11,4.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
5283155,12S-Hete,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1",CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)O,ZNHVWPKMFKADKW-LQWMCKPYSA-N,11,5.2,4,2,NA,NA,NA,7,NA,NA,237,118,NA,NA,NA,414,NA,NA,3,13
5283157,20-Hydroxyeicosatetraenoic acid,320.5,C20H32O3,"InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-",C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)CCO,NNDIXBJHNLFJJP-DTLRTWKJSA-N,10,4.7,3,2,NA,NA,NA,7,NA,NA,178,118,NA,NA,NA,415,NA,NA,3,12
5283169,"15R-Hydroxy-5Z,8Z,11Z,13E-eicosatetraenoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1",CCCCC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O,JSFATNQSLKRBCI-UDQWCNDOSA-N,8,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5283171,5-Hpete,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+",CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)OO,JNUUNUQHXIOFDA-XTDASVJISA-N,8,5.3,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
5283202,"5,6-Epoxy-8Z,11Z,14Z-eicosatrienoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-",CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)O,VBQNSZQZRAGRIX-QNEBEIHSSA-N,10,5.5,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
5283203,"8,9-Epoxyeicosatrienoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-",CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O,DBWQSCSXHFNTMO-TYAUOURKSA-N,10,5.4,1,2,NA,1,NA,2,NA,NA,73,146,NA,73,NA,146,NA,NA,4,6
5283204,"11,12-Epoxyeicosatrienoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-",CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O,DXOYQVHGIODESM-KROJNAHFSA-N,8,5.4,2,NA,NA,NA,NA,1,NA,NA,136,NA,NA,NA,NA,68,NA,NA,2,3
5283205,"14,15-Epoxy-5Z,8Z,11Z-eicosatrienoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-",CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,JBSCUHKPLGKXKH-ILYOTBPNSA-N,11,5.3,3,3,NA,3,NA,4,NA,NA,199,199,NA,199,NA,265,NA,NA,4,13
5283213,8-Isoprostaglandin E2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@H]1C/C=C\\CCCC(=O)O)O)O,XEYBRNLFEZDVAW-CLQOMRTCSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5283216,8-Iso-PGF2beta,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18+,19+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]([C@H]1C/C=C\\CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-HMALSPAFSA-N,8,2.7,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
5283263,"Heptadeca-1,9-dien-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+",CCCCCCC/C=C/C(C#CC#CC(C=C)O)O,QWCNQXNAFCBLLV-GXDHUFHOSA-N,5,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
5283273,"(9Z)-Heptadeca-1,9-dien-4,6-diyn-3-ol",244.37,C17H24O,"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-",CCCCCCC/C=C\\CC#CC#CC(C=C)O,UGJAEDFOKNAMQD-KHPPLWFESA-N,5,5.5,3,NA,NA,NA,NA,3,NA,NA,232,NA,NA,NA,NA,232,NA,NA,2,6
5283280,Panaxydol,260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3",CCCCCCCC1C(O1)CC#CC#CC(C=C)O,GVLDSGIQZAFIAN-UHFFFAOYSA-N,7,4.5,2,NA,NA,NA,NA,3,NA,NA,157,NA,NA,NA,NA,236,NA,NA,2,5
5283314,4-Hydroxyhexenal,114.14,C6H10O2,"InChI=1S/C6H10O2/c1-2-6(8)4-3-5-7/h3-6,8H,2H2,1H3/b4-3+",CCC(/C=C/C=O)O,JYTUBIHWMKQZRB-ONEGZZNKSA-N,9,0.2,5,NA,NA,NA,NA,5,NA,NA,351,NA,NA,NA,NA,351,NA,NA,2,10
5283335,2-Nonenal,140.22,C9H16O,"InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+",CCCCCC/C=C/C=O,BSAIUMLZVGUGKX-BQYQJAHWSA-N,14,3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
5283344,4-Hydroxynonenal,156.22,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+",CCCCCC(/C=C/C=O)O,JVJFIQYAHPMBBX-FNORWQNLSA-N,11,1.7,304,33,12,120,1,379,17,9,14213,1543,561,5610,47,17720,795,421,8,875
5283349,"2,4-Decadienal",152.23,C10H16O,"InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+",CCCCC/C=C/C=C/C=O,JZQKTMZYLHNFPL-BLHCBFLLSA-N,12,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
5283387,Oleamide,281.5,C18H35NO,"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)N,FATBGEAMYMYZAF-KTKRTIGZSA-N,14,6.6,6,2,NA,NA,NA,5,NA,NA,390,130,NA,NA,NA,325,NA,NA,3,13
5283389,N-Arachidonoylglycine,361.5,C22H35NO3,"InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC(=O)O,YLEARPUNMCCKMP-DOFZRALJSA-N,11,5.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,1,2
5283446,Linoleoyl ethanolamide,323.5,C20H37NO2,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO,KQXDGUVSAAQARU-HZJYTTRNSA-N,11,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5283451,Docosahexaenoyl Ethanolamide,371.6,C24H37NO2,"InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCO,GEEHOLRSGZPBSM-KUBAVDMBSA-N,9,5.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,1,2
5283454,n-Oleoylethanolamine,325.5,C20H39NO2,"InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO,BOWVQLFMWHZBEF-KTKRTIGZSA-N,13,6.3,9,3,NA,5,1,14,2,NA,543,181,NA,302,60,845,121,NA,6,34
5283468,Glyceryl monooleate,356.5,C21H40O4,"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)O,RZRNAYUHWVFMIP-KTKRTIGZSA-N,13,6.5,4,2,NA,3,NA,5,1,NA,254,127,NA,190,NA,317,63,NA,5,15
5283485,2-[[(2R)-3-Hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium,761.1,C42H83NO8P,"InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/p+1/b21-20-/t40-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC,WTJKGGKOPKCXLL-VYOBOKEXSA-O,2,13.7,44,3,4,10,NA,19,NA,NA,2610,178,237,593,NA,1127,NA,NA,5,80
5283486,"2-[[(2R)-3-Hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",783.1,C44H81NO8P,"InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,IIZPXYDJLKNOIY-JXPKJXOSSA-O,4,12.7,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
5283496,1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine,718,C39H76NO8P,"InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC,FHQVHHIBKUMWTI-OTMQOFQLSA-N,8,10.4,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
5283499,1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine,762,C40H76NO10P,"InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC,OIWCYIUQAVBPGV-DAQGAKHBSA-N,8,10,1,NA,1,1,NA,1,NA,NA,82,NA,82,82,NA,82,NA,NA,4,4
5283509,1-Palmitoyl-2-oleoyl-sn-glycero-3-(phospho-rac-(1-glycerol)),749,C40H77O10P,"InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37?,38-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,PAZGBAOHGQRCBP-DDDNOICHSA-N,7,12.3,13,NA,1,7,NA,10,NA,NA,865,NA,67,466,NA,665,NA,NA,4,31
5283523,1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphate,674.9,C37H71O8P,"InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/b18-17-/t35-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,OPVZUEPSMJNLOM-QEJMHMKOSA-N,8,13.1,NA,NA,1,1,NA,2,NA,NA,NA,NA,90,90,NA,179,NA,NA,3,4
5283542,Manolide,416.5,C25H36O5,"InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24?/m1/s1",CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)OC3O)/C,FGJIDQWRRLDGDB-KREAIKSFSA-N,6,3.5,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,NA,NA,NA,NA,NA,1,2
5283545,Coenzyme Q4,454.6,C29H42O4,"InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,XGCJRRDNIMSYNC-INVBOZNNSA-N,9,8.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5283546,Coenzyme Q8,727.1,C49H74O4,"InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,ICFIZJQGJAJRSU-SGHXUWJISA-N,7,15.7,NA,1,NA,NA,NA,1,NA,NA,NA,75,NA,NA,NA,75,NA,NA,2,2
5283560,Sphingosine 1-phosphate,379.5,C18H38NO5P,"InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O,DUYSYHSSBDVJSM-KRWOKUGFSA-N,13,1.9,72,10,12,19,NA,144,NA,NA,3360,467,560,887,NA,6719,NA,NA,5,257
5283564,N-Palmitoylsphingosine,537.9,C34H67NO3,"InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,YDNKGFDKKRUKPY-TURZORIXSA-N,11,12.9,2,NA,NA,NA,NA,1,NA,NA,143,NA,NA,NA,NA,71,NA,NA,2,3
5283565,N-Stearoylsphingosine,566,C36H71NO3,"InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,VODZWWMEJITOND-NXCSZAMKSA-N,8,13.9,2,2,NA,NA,NA,2,NA,NA,155,155,NA,NA,NA,155,NA,NA,3,6
5283568,Cer(d18:1/24:1(15Z)),648.1,C42H81NO3,"InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O,VJSBNBBOSZJDKB-KPEYJIHVSA-N,9,16.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
5283571,N-Tetracosanoylsphingosine,650.1,C42H83NO3,"InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1",CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O,ZJVVOYPTFQEGPH-AUTSUKAISA-N,8,17.2,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
5283573,N-(Octadecanoyl)-sphinganine,568,C36H73NO3,"InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O,KZTJQXAANJHSCE-OIDHKYIRSA-N,8,14.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
5283588,"2-[Hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium",732.1,C41H84N2O6P,"InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O,LKQLRGMMMAHREN-YJFXYUILSA-O,3,13.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
5283590,"{[(2S,3R,4E)-2-Hexadecanamido-3-hydroxyoctadec-4-en-1-yl]oxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid",704,C39H80N2O6P,"InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b32-30+/t37-,38+/m0/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O,RWKUXQNLWDTSLO-GWQJGLRPSA-O,1,12.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
5283629,Epicholesterol,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C,HVYWMOMLDIMFJA-VEIPTCAHSA-N,7,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
5283632,Cholesteryl oleate,651.1,C45H78O2,"InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,RJECHNNFRHZQKU-RMUVNZEASA-N,9,16.6,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
5283635,24Z-Ethylidene-cholest-5-en-3-ol,412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23?,24+,25-,26+,27+,28+,29-/m1/s1",C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C)\\C(C)C,OSELKOCHBMDKEJ-HRKULPSGSA-N,5,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
5283637,"22,23-Dihydrobrassicasterol",400.7,C28H48O,"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1",C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,SGNBVLSWZMBQTH-ZRUUVFCLSA-N,10,8.8,11,2,NA,NA,NA,8,NA,NA,650,118,NA,NA,NA,473,NA,NA,3,21
5283638,"Poriferasta-5,25-dien-3beta-ol",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1",CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C,GHGKPLPBPGYSOO-FBZNIEFRSA-N,6,9.3,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
5283718,"(1R,3S,5E)-5-[(2E)-2-[(1R,3As,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-AOSUDXALSA-N,12,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
5283723,(5E)-1beta-Hydroxy-3-epivitamin D3/(5E)-1beta-hydroxy-3-epicholecalciferol,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12+/t19-,23+,24-,25+,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@@H](C[C@H](C3=C)O)O)C,OFHCOWSQAMBJIW-MKHSSBMQSA-N,7,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
5283731,Calcifediol,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,JWUBBDSIWDLEOM-DTOXIADCSA-N,14,6.2,83,88,NA,50,NA,32,7,NA,3278,3475,NA,1975,NA,1264,276,NA,5,260
5283734,Tacalcitol,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1",C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,BJYLYJCXYAMOFT-RSFVBTMBSA-N,13,5.3,2,NA,NA,1,NA,3,NA,NA,133,NA,NA,66,NA,199,NA,NA,3,6
5283740,trans-Calcitriol,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](C[C@@H](C3=C)O)O)C,GMRQFYUYWCNGIN-DRQJEBLXSA-N,12,5.1,9,1,NA,7,NA,23,NA,NA,441,49,NA,343,NA,1127,NA,NA,4,40
5283748,Secalciferol,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m1/s1",C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,FCKJYANJHNLEEP-XRWYNYHCSA-N,12,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
5283820,Hyodeoxycholic acid,392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-SIBKNCMHSA-N,13,4.9,2,NA,NA,1,NA,1,NA,NA,136,NA,NA,68,NA,68,NA,NA,3,4
5283853,beta-Muricholic acid,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,DKPMWHFRUGMUKF-CRKPLTDNSA-N,7,3.9,3,NA,NA,1,NA,1,NA,NA,208,NA,NA,69,NA,69,NA,NA,3,5
5284086,"3beta,5alpha,6beta-Trihydroxycholan-24-oic Acid",408.6,C24H40O5,"InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C,NMKAZCXSXYNCFW-DWQVTILUSA-N,4,3.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
5284329,Purmorphamine,520.6,C31H32N6O2,"InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)",C1CCC(CC1)N2C=NC3=C(N=C(N=C32)OC4=CC=CC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCOCC7,FYBHCRQFSFYWPY-UHFFFAOYSA-N,8,6.5,2,1,3,4,NA,7,NA,NA,141,71,212,283,NA,495,NA,NA,5,17
5284350,C.I. Direct Black 38,737.8,C34H27N9O7S2,"InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50)",C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O,ATFARZXNCCWOKJ-UHFFFAOYSA-N,11,5.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
5284353,"(9R)-5-Bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",654.6,C32H40BrN5O5,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23?,24+,25+,31-,32+/m1/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,OZVBMTJYIDMWIL-BGNMTYTCSA-N,4,3.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
5284371,Codeine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O,OROGSEYTTFOCAN-DNJOTXNNSA-N,15,1.1,10,11,NA,7,NA,6,3,NA,488,537,NA,342,NA,293,146,NA,5,37
5284373,Cyclosporin A,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-CGLBZJNRSA-N,15,7.5,103,42,28,102,4,208,33,3,3325,1356,904,3292,129,6714,1065,97,8,523
5284397,Fusarenon-X,354.4,C17H22O8,"InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1",CC1=CC2[C@@](C(C1=O)O)([C@]3([C@@H]([C@H](C([C@@]34CO4)O2)O)OC(=O)C)C)CO,XGCUCFKWVIWWNW-ASESAZNFSA-N,10,-1.1,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
5284421,Methyl linoleate,294.5,C19H34O2,"InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC,WTTJVINHCBCLGX-NQLNTKRDSA-N,11,6.9,1,NA,NA,1,NA,2,NA,NA,72,NA,NA,72,NA,144,NA,NA,3,4
5284433,Nivalenol,312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-XBXCNEFVSA-N,14,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
5284456,Isoptpo Hyoscine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t12-,13+,14+,15+,16+/m1/s1",CN1[C@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-YXMSTPNBSA-N,11,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
5284462,Tetrachlorvinphos,366,C10H9Cl4O4P,"InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3/b10-5-",COP(=O)(OC)O/C(=C\\Cl)/C1=CC(=C(C=C1Cl)Cl)Cl,UBCKGWBNUIFUST-YHYXMXQVSA-N,16,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5284474,"3-Amino-1,4-dimethyl-5H-pyrido(4,3-B)indole",211.26,C13H13N3,"InChI=1S/C13H13N3/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12/h3-6,16H,1-2H3,(H2,14,15)",CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2,LVTKHGUGBGNBPL-UHFFFAOYSA-N,10,2,1,NA,NA,1,NA,1,NA,NA,62,NA,NA,62,NA,62,NA,NA,3,3
5284476,"3-Amino-1-methyl-5H-pyrido[4,3-b]indole",197.24,C12H11N3,"InChI=1S/C12H11N3/c1-7-12-8-4-2-3-5-9(8)15-10(12)6-11(13)14-7/h2-6,15H,1H3,(H2,13,14)",CC1=C2C3=CC=CC=C3NC2=CC(=N1)N,LKKMLIBUAXYLOY-UHFFFAOYSA-N,12,2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
5284499,Oleyl alcohol,268.5,C18H36O,"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-",CCCCCCCC/C=C\\CCCCCCCCO,ALSTYHKOOCGGFT-KTKRTIGZSA-N,13,7.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,2,2
5284507,Nerolidol,222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+",CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C,FQTLCLSUCSAZDY-SDNWHVSQSA-N,15,4.6,2,NA,NA,1,NA,3,NA,NA,134,NA,NA,67,NA,201,NA,NA,3,6
5284513,Acitretin,326.4,C21H26O3,"InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+",CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C)C)C)OC,IHUNBGSDBOWDMA-AQFIFDHZSA-N,16,6.1,10,NA,NA,NA,NA,2,NA,NA,536,NA,NA,NA,NA,107,NA,NA,2,12
5284515,Etalpha,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C/C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-GITLSTMWSA-N,10,6.8,3,2,NA,NA,NA,1,1,NA,176,118,NA,NA,NA,59,59,NA,4,7
5284537,Cyproterone,374.9,C22H27ClO3,"InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O,DUSHUSLJJMDGTE-ZJPMUUANSA-N,14,3.1,4,3,2,NA,NA,1,NA,NA,266,199,133,NA,NA,66,NA,NA,4,10
5284543,Dihydrocodeine,301.4,C18H23NO3,"InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)O,RBOXVHNMENFORY-DNJOTXNNSA-N,13,2.2,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
5284549,Dorzolamide,324.4,C10H16N2O4S3,"InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1",CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C,IAVUPMFITXYVAF-XPUUQOCRSA-N,14,0.4,NA,1,NA,NA,NA,1,NA,NA,NA,66,NA,NA,NA,57,NA,NA,2,2
5284550,Dosulepin,295.4,C19H21NS,"InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+",CN(C)CC/C=C/1\\C2=CC=CC=C2CSC3=CC=CC=C31,PHTUQLWOUWZIMZ-GZTJUZNOSA-N,13,4.5,NA,2,NA,NA,NA,NA,1,NA,NA,130,NA,NA,NA,NA,65,NA,2,3
5284566,Sancuso,312.4,C18H24N4O,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+",CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C,MFWNKCLOYSRHCJ-AGUYFDCRSA-N,13,2.8,4,NA,NA,4,NA,NA,3,NA,218,NA,NA,218,NA,NA,164,NA,3,11
5284569,Hydrocodone,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4,LLPOLZWFYMWNKH-CMKMFDCUSA-N,15,2.2,NA,3,NA,1,NA,NA,NA,NA,NA,172,NA,57,NA,NA,NA,NA,2,4
5284570,Hydromorphone,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4,WVLOADHCBXTIJK-YNHQPCIGSA-N,16,1.8,NA,6,NA,NA,NA,1,1,NA,NA,323,NA,NA,NA,54,69,NA,3,8
5284571,Hydroxystilbamidine,280.32,C16H16N4O,"InChI=1S/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/b4-1+",C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)C(=N)N)O)C(=N)N,TUESWZZJYCLFNL-DAFODLJHSA-N,10,1.8,7,NA,5,46,NA,61,5,1,380,NA,271,2495,NA,3309,271,54,6,125
5284573,"4-[(2E)-2-[(2Z,4Z,6Z)-7-[1,1-Dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid",754,C43H49N2O6S2,"InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1",CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C\\C=C/C=C\\C=C\\4/C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C,BDBMLMBYCXNVMC-UHFFFAOYSA-O,0,8.6,7,3,NA,NA,NA,12,NA,NA,289,124,NA,NA,NA,496,NA,NA,3,22
5284579,"4-(Acetyloxy)-6-((3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-4-O-(3-methyl-1-oxobutyl)-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl)oxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxooxacyclohexadeca-11,13-diene-7-acetaldehyde",828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39?,40-,41+,42-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H](C([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-HTYUZQQASA-N,12,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
5284583,Levetiracetam,170.21,C8H14N2O2,"InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1",CC[C@@H](C(=O)N)N1CCCC1=O,HPHUVLMMVZITSG-LURJTMIESA-N,15,-0.3,56,29,6,27,2,47,19,1,2639,1367,283,1273,94,2215,895,47,8,187
5284585,Loracarbef,349.77,C16H16ClN3O4,"InChI=1S/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/t10-,11-,12+/m1/s1",C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl,JAPHQRWPEGVNBT-UTUOFQBUSA-N,12,-1.7,NA,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,NA,NA,NA,NA,1,2
5284592,Nabilone,372.5,C24H36O3,"InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1",CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=O)CC[C@H]3C(OC2=C1)(C)C)O,GECBBEABIDMGGL-RTBURBONSA-N,14,6.4,11,9,9,11,NA,2,1,NA,708,580,580,708,NA,129,64,NA,6,43
5284594,Nalmefene,339.4,C21H25NO3,"InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1",C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O,WJBLNOPPDWQMCH-MBPVOVBZSA-N,16,2.7,1,NA,NA,1,NA,NA,NA,NA,63,NA,NA,63,NA,NA,NA,NA,2,2
5284596,Naloxone,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1",C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O,UZHSEJADLWPNLE-GRGSLBFTSA-N,16,2.1,30,16,2,55,4,41,25,1,1169,624,78,2144,156,1598,974,39,8,174
5284603,Oxycodone,315.4,C18H21NO4,"InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1",CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O,BRUQQQPBMZOVGD-XFKAJCMBSA-N,15,1.2,1,9,NA,11,NA,9,NA,NA,48,436,NA,532,NA,436,NA,NA,4,30
5284604,Oxymorphone,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1",CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O,UQCNKQCJZOAFTQ-ISWURRPUSA-N,16,0.8,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,1,1
5284607,Phytonadione,450.7,C31H46O2,"InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1",CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C,MBWXNTAXLNYFJB-NKFFZRIASA-N,16,10.9,29,50,1,15,NA,24,NA,NA,1151,1984,40,595,NA,952,NA,NA,5,119
5284610,DSSTox_CID_3492,1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27?,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43+,44-,45-,49+,50+,51-,52+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H](C(C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-GWRQQDNDSA-N,14,0.6,3,NA,4,6,NA,9,NA,NA,193,NA,257,385,NA,578,NA,NA,4,22
5284613,Proscillaridin,530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-ALRJYLEOSA-N,14,1.9,8,NA,NA,NA,NA,1,NA,NA,568,NA,NA,NA,NA,71,NA,NA,2,9
5284616,Sirolimus,914.2,C51H79NO13,"InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,QFJCIRLUMZQUOT-HPLJOQBZSA-N,15,6,405,68,76,279,NA,795,33,9,13795,2316,2589,9503,NA,27079,1124,307,7,1665
5284619,"2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2S,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-BWHGAVFKSA-N,12,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5284627,Topiramate,339.36,C12H21NO8S,"InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1",CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,KJADKKWYZYXHBB-XBWDGYHZSA-N,15,-0.8,13,23,1,17,1,42,4,1,601,1064,46,786,46,1942,185,46,8,102
5284632,Trospium,392.5,C25H30NO3,"InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?",C1CC[N+]2(C1)[C@@H]3CC[C@H]2CC(C3)OC(=O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O,OYYDSUSKLWTMMQ-AIZNXBIQSA-N,12,4.4,4,13,NA,2,NA,NA,NA,NA,274,891,NA,137,NA,NA,NA,NA,3,19
5284643,4'-Hydroxytamoxifen,387.5,C26H29NO2,"InChI=1S/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-",CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=C(C=C3)O,DODQJNMQWMSYGS-QPLCGJKRSA-N,10,6.8,3,NA,NA,NA,NA,3,NA,NA,198,NA,NA,NA,NA,198,NA,NA,2,6
5284648,"3',4',7-Trihydroxyisoflavone",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H",C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O,DDKGKOOLFLYZDL-UHFFFAOYSA-N,10,2.1,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
5284649,"6,7,4'-Trihydroxyisoflavone",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H",C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O,GYLUFQJZYAJQDI-UHFFFAOYSA-N,11,2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
5284651,"(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18-,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-CSIAVLANSA-N,8,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
5285926,"(2E)-1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)prop-2-en-1-one",284.28,C17H13FO3,"InChI=1S/C17H13FO3/c18-14-5-1-12(2-6-14)3-7-15(19)13-4-8-16-17(11-13)21-10-9-20-16/h1-8,11H,9-10H2/b7-3+",C1COC2=C(O1)C=CC(=C2)C(=O)/C=C/C3=CC=C(C=C3)F,IAXCNIQXUZSRMN-XVNBXDOJSA-N,1,2.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
5287407,gamma-Cyclodextrin,1297.1,C48H80O40,"InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O,GDSRMADSINPKSL-HSEONFRVSA-N,12,-17.2,7,1,NA,1,NA,5,1,NA,437,62,NA,62,NA,312,62,NA,5,15
5287477,Fumaraldehyde,84.07,C4H4O2,InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-4H/b2-1+,C(=C/C=O)\\C=O,JGEMYUOFGVHXKV-OWOJBTEDSA-N,7,-0.6,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
5287532,"N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide",578.7,C31H38N4O5S,"InChI=1S/C31H38N4O5S/c1-21(23-12-8-5-9-13-23)33-30(37)24-17-25(19-27(18-24)35(2)41(3,39)40)31(38)34-28(16-22-10-6-4-7-11-22)29(36)20-32-26-14-15-26/h4-13,17-19,21,26,28-29,32,36H,14-16,20H2,1-3H3,(H,33,37)(H,34,38)/t21-,28+,29-/m1/s1",C[C@H](C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CNC4CC4)O,VPNIQGRFZCTBEZ-SPTGULJVSA-N,8,3.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
5287541,Irosustat,309.34,C14H15NO5S,"InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)",C1CCC2=C(CC1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N,DSLPMJSGSBLWRE-UHFFFAOYSA-N,10,2.3,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,148,NA,NA,2,3
5287547,6-Methylpurine,134.14,C6H6N4,"InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)",CC1=C2C(=NC=N1)N=CN2,SYMHUEFSSMBHJA-UHFFFAOYSA-N,11,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5287554,Menaquinone-7,649,C46H64O2,"InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+",CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,RAKQPZMEYJZGPI-LJWNYQGCSA-N,8,14.5,2,NA,NA,2,NA,NA,NA,NA,134,NA,NA,134,NA,NA,NA,NA,2,4
5287620,Brefeldin A,280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1",C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O,KQNZDYYTLMIZCT-KQPMLPITSA-N,12,2,42,NA,NA,16,NA,34,1,NA,2242,NA,NA,854,NA,1815,53,NA,4,93
5287676,Antimycin,534.6,C27H38N2O9,"InChI=1S/C27H38N2O9/c1-6-7-8-10-19-24(38-21(31)13-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-11-9-12-20(23(18)32)28-14-30/h9,11-12,14-17,19,22,24,32H,6-8,10,13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19+,22-,24-/m0/s1",CCCCC[C@@H]1[C@H]([C@H](OC(=O)[C@H]([C@@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C,ZVYMCLIDNNTNCL-BJDKEMKCSA-N,4,4.8,9,NA,NA,6,NA,7,NA,NA,574,NA,NA,383,NA,447,NA,NA,3,22
5287678,Anhydrovitamin A,268.4,C20H28,"InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-",CC\\1=CCCC(/C1=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C)(C)C,FWNRILWHNGFAIN-OYUWDNMLSA-N,6,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5287736,Balanol,550.5,C28H26N2O10,"InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1",C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O,XYUFCXJZFZPEJD-XMSQKQJNSA-N,8,0.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5287851,"N~2~-[(2r)-2-{[Formyl(Hydroxy)amino]methyl}-4-Methylpentanoyl]-N,3-Dimethyl-L-Valinamide",315.41,C15H29N3O4,"InChI=1S/C15H29N3O4/c1-10(2)7-11(8-18(22)9-19)13(20)17-12(14(21)16-6)15(3,4)5/h9-12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)/t11-,12-/m1/s1",CC(C)C[C@H](CN(C=O)O)C(=O)N[C@H](C(=O)NC)C(C)(C)C,YRLGSCVOSAUJJE-VXGBXAGGSA-N,4,1.3,6,5,NA,5,NA,18,NA,NA,410,342,NA,342,NA,1230,NA,NA,4,34
5287859,"1S,2R,3S,4R-Tetrahydro-benzo[A]anthracene-2,3,4-triol",280.3,C18H16O3,"InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m1/s1",C1[C@H]([C@H]([C@@H](C2=C1C3=CC4=CC=CC=C4C=C3C=C2)O)O)O,XKOJNRIIGYARBJ-KZNAEPCWSA-N,3,2.1,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
5287864,"N-[(2S)-1-[[(E,3S)-1-(Benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide",527.7,C28H37N3O5S,"InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3,YUMYYTORLYHUFW-MSKIIMLESA-N,7,3.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5287939,Cholesteryl linoleate,649.1,C45H76O2,"InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,NAACPBBQTFFYQB-LJAITQKLSA-N,8,15.9,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,68,68,NA,2,2
5287969,Alvocidib,401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1",CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-YVEFUNNKSA-N,13,3.3,9,NA,NA,7,NA,10,1,NA,522,NA,NA,406,NA,580,58,NA,4,27
5288149,Seocalcitol,454.7,C30H46O3,"InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1",CCC(CC)(/C=C/C=C/[C@@H](C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)O,LVLLALCJVJNGQQ-SEODYNFXSA-N,12,5.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,67,NA,67,NA,NA,2,2
5288209,Fenretinide,391.5,C26H33NO2,"InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)NC2=CC=C(C=C2)O)/C)/C,AKJHMTWEGVYYSE-FXILSDISSA-N,14,7.3,3,NA,NA,2,NA,2,NA,NA,170,NA,NA,113,NA,113,NA,NA,3,7
5288320,Topiroxostat,248.24,C13H8N6,"InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)",C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N,UBVZQGOVTLIHLH-UHFFFAOYSA-N,11,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5288347,T-Disaccharide,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,HMQPEDMEOBLSQB-IQKNWYLPSA-N,5,-4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5288382,Geldanamycin,560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-KSRBKZBZSA-N,12,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
5288451,"[(4E,6Z,8S,9S,10E,12S,13R,14S,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m0/s1",C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-JNTUZXSDSA-N,7,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
5288558,(2S)-2-Acetamido-N-[(2S)-3-oxo-1-phenylpentan-2-yl]propanamide,290.36,C16H22N2O3,"InChI=1S/C16H22N2O3/c1-4-15(20)14(10-13-8-6-5-7-9-13)18-16(21)11(2)17-12(3)19/h5-9,11,14H,4,10H2,1-3H3,(H,17,19)(H,18,21)/t11-,14-/m0/s1",CCC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)C,VBOJHUGCPINKJD-FZMZJTMJSA-N,2,1.5,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
5288560,"(2S,3R)-N,2-Dihydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-azacyclotridec-3-yl]butanediamide",399.5,C20H37N3O5,"InChI=1S/C20H37N3O5/c1-14(2)13-15(17(24)20(27)23-28)18(25)22-16-11-9-7-5-3-4-6-8-10-12-21-19(16)26/h14-17,24,28H,3-13H2,1-2H3,(H,21,26)(H,22,25)(H,23,27)/t15-,16+,17+/m1/s1",CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@H]1CCCCCCCCCCNC1=O,JGRIYRSQHHLUHI-IKGGRYGDSA-N,3,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5288588,"3-Chloro-9-ethyl-6,7,8,9,10,11-hexahydro-7,11-methanocycloocta[B]quinolin-12-amine",298.8,C18H19ClN2,"InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1",CCC1=C[C@H]2C[C@@H](C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N,QTPHSDHUHXUYFE-NWDGAFQWSA-N,9,4.1,8,4,NA,NA,NA,3,NA,NA,669,334,NA,NA,NA,251,NA,NA,3,15
5288591,"(1R,5R,7R,8R)-4-Hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione",536.8,C35H52O4,"InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33-,34-,35+/m1/s1",CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C,KGSZHKRKHXOAMG-OJCNYLSASA-N,6,9.6,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
5288600,"3-[(2,4,6-Trimethoxy-phenyl)-methylene]-indolin-2-one",311.3,C18H17NO4,"InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+",COC1=CC(=C(C(=C1)OC)/C=C/2\\C3=CC=CC=C3NC2=O)OC,JBJYTZXCZDNOJW-JLHYYAGUSA-N,8,2.8,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
5288672,"4-{4-[4-(3-Aminopropoxy)phenyl]-1H-pyrazol-5-YL}-6-chlorobenzene-1,3-diol",359.8,C18H18ClN3O3,"InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)",C1=CC(=CC=C1C2=C(NN=C2)C3=CC(=C(C=C3O)O)Cl)OCCCN,XDDGJOIYZAMLBW-UHFFFAOYSA-N,5,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5288674,Alvespimycin,616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC,KUFRQPKVAWMTJO-LMZWQJSESA-N,13,2,2,NA,1,3,NA,7,NA,NA,128,NA,64,192,NA,448,NA,NA,4,13
5288703,"Lobeline, (+)-",337.5,C22H27NO2,"InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m1/s1",CN1[C@H](CCC[C@H]1CC(=O)C2=CC=CC=C2)C[C@H](C3=CC=CC=C3)O,MXYUKLILVYORSK-QHAWAJNXSA-N,12,3.8,3,NA,1,4,NA,3,NA,NA,203,NA,68,271,NA,203,NA,NA,4,11
5288719,(2S)-2-Aminohexanal,115.17,C6H13NO,"InChI=1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1",CCCC[C@@H](C=O)N,TZJGKUCHNFFHGN-LURJTMIESA-N,5,0.6,2,1,NA,1,NA,1,NA,NA,161,80,NA,80,NA,80,NA,NA,4,5
5288783,Calcipotriol,412.6,C27H40O3,"InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1",C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C,LWQQLNNNIPYSNX-UROSTWAQSA-N,15,4.3,3,NA,NA,2,NA,2,1,1,164,NA,NA,109,NA,109,55,55,5,9
5288811,Methyllycaconitine,682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C,XLTANAWLDBYGFU-VTLKBQQISA-N,9,1,68,6,NA,11,NA,42,3,NA,4089,361,NA,661,NA,2526,180,NA,5,130
5288826,Morphine,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O,BQJCRHHNABKAKU-KBQPJGBKSA-N,16,0.8,52,56,5,65,1,104,15,NA,1729,1862,166,2161,33,3458,499,NA,7,298
5288921,alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc,910.8,C34H58N2O26,"InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O,ZTOKCBJDEGPICW-GWPISINRSA-N,4,-10.6,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
5289019,Nogalamycin,787.8,C39H49NO16,"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1",C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)N(C)C)O)O)C(=O)OC)(C)O)OC)(C)OC)OC,KGTDRFCXGRULNK-JYOBTZKQSA-N,11,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
5289024,"3AR,5R,6S,7R,7AR-5-Hydroxymethyl-2-methyl-5,6,7,7A-tetrahydro-3AH-pyrano[3,2-D]thiazole-6,7-diol",219.26,C8H13NO4S,"InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1",CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O,DRHXTSWSUAJOJZ-FMDGEEDCSA-N,8,-1.1,2,NA,NA,NA,NA,2,NA,NA,172,NA,NA,NA,NA,172,NA,NA,2,4
5289090,4-Oxoretinol,300.4,C20H28O2,"InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+",CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C,PLIUCYCUYQIBDZ-RMWYGNQTSA-N,8,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5289186,N~2~-Acetyl-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-YL}methyl)-L-ornithine,405.34,C15H24N3O8P,"InChI=1S/C15H24N3O8P/c1-9-14(20)12(11(6-17-9)8-26-27(23,24)25)7-16-5-3-4-13(15(21)22)18-10(2)19/h6,13,16,20H,3-5,7-8H2,1-2H3,(H,18,19)(H,21,22)(H2,23,24,25)/t13-/m0/s1",CC1=NC=C(C(=C1O)CNCCC[C@@H](C(=O)O)NC(=O)C)COP(=O)(O)O,QIZZUQLTAZUUFQ-ZDUSSCGKSA-N,3,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
5289247,"5-Quinoxalin-6-ylmethylene-thiazolidine-2,4-dione",257.269,C12H7N3O2S,"InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-",C1=CC2=NC=CN=C2C=C1/C=C\\3/C(=O)NC(=O)S3,SQWZFLMPDUSYGV-POHAHGRESA-N,9,1.5,1,2,NA,NA,NA,1,NA,NA,74,147,NA,NA,NA,74,NA,NA,3,4
5289273,"(4R,6R,8R,9E,11E)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3+/t9-,14-,15-/m1/s1",C[C@@H]1C[C@@H]2[C@H](O2)/C=C/C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-JYDJJRTFSA-N,7,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
5289289,5-Hydroxy-N-propargyl-1(R)-aminoindan,187.24,C12H13NO,"InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1",C#CCN[C@@H]1CCC2=C1C=C(C=C2)O,NRSDGDXUWMMUEV-GFCCVEGCSA-N,8,1.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5289296,Aftin-4,368.5,C20H28N6O,"InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1",CC[C@H](CO)NC1=NC2=C(C(=N1)N(C)CC3=CC=CC=C3)N=CN2C(C)C,YPYWONAECUVKHY-MRXNPFEDSA-N,6,3.3,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
5289310,N-Propargyl-1(S)-aminoindan,171.24,C12H13N,"InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1",C#CCN[C@H]1CCC2=CC=CC=C12,RUOKEQAAGRXIBM-LBPRGKRZSA-N,10,1.8,4,NA,NA,6,NA,4,2,NA,321,NA,NA,482,NA,321,161,NA,4,16
5289389,N-Hydroxy-1-(4-methoxyphenyl)sulfonyl-4-benzyloxycarbonyl-piperazine-2-carboxamide,449.5,C20H23N3O7S,"InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1",COC1=CC=C(C=C1)S(=O)(=O)N2CCN(C[C@@H]2C(=O)NO)C(=O)OCC3=CC=CC=C3,DNGGPLKVDUPXFN-GOSISDBHSA-N,8,1.1,2,NA,NA,3,NA,3,2,NA,116,NA,NA,174,NA,174,116,NA,4,10
5289394,Spiramycin,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-CEUOBAOPSA-N,13,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5289418,3-[(3-(2-Carboxyethyl)-4-methylpyrrol-2-YL)methylene]-2-indolinone,296.32,C17H16N2O3,"InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-",CC1=CNC(=C1CCC(=O)O)/C=C\\2/C3=CC=CC=C3NC2=O,JNDVEAXZWJIOKB-JYRVWZFOSA-N,8,1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,71,NA,71,NA,NA,2,2
5289472,Propan-1-imine,57.09,C3H7N,"InChI=1S/C3H7N/c1-2-3-4/h3-4H,2H2,1H3",CCC=N,WJKYOQDIQYJXSD-UHFFFAOYSA-N,3,0.3,4,1,NA,NA,NA,NA,NA,NA,269,67,NA,NA,NA,NA,NA,NA,2,5
5289540,Ubiquinone 7,659,C44H66O4,"InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,DBESHHFMIFSNRV-RJYQSXAYSA-N,7,13.8,1,NA,1,3,NA,3,1,NA,74,NA,74,223,NA,223,74,NA,5,9
5289555,(2S)-2-Amino-5-(1-aminobutylideneamino)pentanoic acid,201.27,C9H19N3O2,"InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1",CCCC(=NCCC[C@@H](C(=O)O)N)N,KRILJVOCVSUPMA-ZETCQYMHSA-N,5,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5289587,"(2R,3S,4S,5S,6R)-2-(5-Bromo-4-chloro-1H-indol-3-yloxy)-tetrahydro-6-(hydroxymethyl)-2H-pyran-3,4,5-triol",408.63,C14H15BrClNO6,"InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1",C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br,OPIFSICVWOWJMJ-HAAGFXOZSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5291488,Luteolin 7-galactoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O,PEFNSGRTCBGNAN-UHFFFAOYSA-N,7,0.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
5293655,Vitamin P,610.5,C27H30O16,"InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,IKGXIBQEEMLURG-UHFFFAOYSA-N,6,-1.3,1,1,NA,1,NA,3,NA,NA,71,71,NA,71,NA,213,NA,NA,4,6
5302583,3-[(4-Chlorophenyl)-(1H-indol-3-yl)methyl]-1H-indole,356.8,C23H17ClN2,"InChI=1S/C23H17ClN2/c24-16-11-9-15(10-12-16)23(19-13-25-21-7-3-1-5-17(19)21)20-14-26-22-8-4-2-6-18(20)22/h1-14,23,25-26H",C1=CC=C2C(=C1)C(=CN2)C(C3=CC=C(C=C3)Cl)C4=CNC5=CC=CC=C54,LTLRXTDMXOFBDW-UHFFFAOYSA-N,7,6.2,1,NA,NA,6,NA,1,NA,NA,85,NA,NA,508,NA,85,NA,NA,3,8
5310936,3-[(1R)-1-[[(2S)-2-Hydroxy-3-[hydroxy-[(4-methoxyphenyl)methyl]phosphoryl]propyl]-methylamino]ethyl]benzoic acid,421.4,C21H28NO6P,"InChI=1S/C21H28NO6P/c1-15(17-5-4-6-18(11-17)21(24)25)22(2)12-19(23)14-29(26,27)13-16-7-9-20(28-3)10-8-16/h4-11,15,19,23H,12-14H2,1-3H3,(H,24,25)(H,26,27)/t15-,19+/m1/s1",C[C@H](C1=CC(=CC=C1)C(=O)O)N(C)C[C@@H](CP(=O)(CC2=CC=C(C=C2)OC)O)O,AKUSEWDIEMJQBM-BEFAXECRSA-N,6,-1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5310956,"(2S,1'S,2'S)-2-(Carboxycyclopropyl)glycine",159.14,C6H9NO4,"InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3-,4-/m0/s1",C1[C@@H]([C@H]1C(=O)O)[C@@H](C(=O)O)N,GZOVEPYOCJWRFC-HZLVTQRSSA-N,9,-3.4,NA,NA,1,1,NA,3,1,NA,NA,NA,73,73,NA,220,73,NA,4,6
5310957,"(1R,2S)-2-((S)-Amino(carboxy)methyl)cyclopropanecarboxylic acid",159.14,C6H9NO4,"InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4-/m0/s1",C1[C@@H]([C@@H]1C(=O)O)[C@@H](C(=O)O)N,GZOVEPYOCJWRFC-NUNKFHFFSA-N,6,-3.4,NA,NA,1,1,NA,2,1,NA,NA,NA,75,75,NA,150,75,NA,4,5
5310966,"7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine",211.26,C13H13N3,"InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+",C1[C@@H]2CNC[C@H]1C3=CC4=NC=CN=C4C=C23,JQSHBVHOMNKWFT-DTORHVGOSA-N,15,0.8,10,8,2,10,NA,7,6,NA,547,438,109,547,NA,383,328,NA,6,43
5310967,Rivanicline,162.23,C10H14N2,"InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+",CNCC/C=C/C1=CN=CC=C1,JUOSGGQXEBBCJB-GORDUTHDSA-N,10,1.1,6,1,NA,NA,NA,2,1,NA,463,77,NA,NA,NA,154,77,NA,4,10
5310968,2-[2-(4-Hydroxyphenyl)thioethyl]-1-methylpyrrolidine,237.36,C13H19NOS,"InChI=1S/C13H19NOS/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3",CN1CCCC1CCSC2=CC=C(C=C2)O,NVZGJSVPOOILDI-UHFFFAOYSA-N,8,3,4,1,NA,3,NA,3,1,NA,344,86,NA,260,NA,258,87,NA,5,12
5310969,(S)-3-(Azetidin-2-ylmethoxy)pyridine,164.2,C9H12N2O,"InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1",C1CN[C@@H]1COC2=CN=CC=C2,XKFMBGWHHBCWCD-QMMMGPOBSA-N,9,0.6,14,3,NA,18,NA,12,3,2,1025,220,NA,1318,NA,879,220,146,6,52
5310970,CID 5310970,234.72,C13H15ClN2,"InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m1/s1",C1C[C@@H]2CC[C@@H](N2)C(=C1)C3=CN=C(C=C3)Cl,TVSNVPGPFGAKPT-ZYHUDNBSSA-N,3,2.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
5310971,"(5S)-Spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one",182.22,C9H14N2O2,"InChI=1S/C9H14N2O2/c12-8-10-5-9(13-8)6-11-3-1-7(9)2-4-11/h7H,1-6H2,(H,10,12)/t9-/m0/s1",C1CN2CCC1[C@@]3(C2)CNC(=O)O3,TYAGAVRSOFABFO-VIFPVBQESA-N,8,0.2,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,79,NA,NA,2,3
5310979,Dcg-IV,203.15,C7H9NO6,"InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1",[C@@H]1([C@@H](C1[C@@H](C(=O)O)N)C(=O)O)C(=O)O,MATPZHBYOVDBLI-JJYYJPOSSA-N,10,-4.3,2,NA,2,7,1,5,3,NA,138,NA,138,483,69,345,207,NA,6,20
5310983,2-Mesatp,553.28,C11H18N5O13P3S,"InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,XNOBOKJVOTYSJV-KQYNXXCUSA-N,9,-4.9,1,NA,NA,1,NA,3,NA,NA,68,NA,NA,96,NA,205,NA,NA,3,5
5310984,"(2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylic acid",174.15,C6H10N2O4,"InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1",C1[C@@H](NC[C@]1(C(=O)O)N)C(=O)O,XZFMJVJDSYRWDQ-AWFVSMACSA-N,8,-6.5,1,NA,NA,4,3,3,4,NA,74,NA,NA,294,221,221,294,NA,5,15
5310985,"3-(2,4-Dimethoxybenzylidene)anabaseine",308.4,C19H20N2O2,"InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+",COC1=CC(=C(C=C1)/C=C/2\\CCCN=C2C3=CN=CC=C3)OC,RPYWXZCFYPVCNQ-RVDMUPIBSA-N,10,3,30,4,NA,1,NA,10,1,NA,2024,270,NA,68,NA,675,68,NA,5,46
5310987,(E)-4-Amino-2-butenoic acid,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+",C(/C=C/C(=O)O)N,FMKJUUQOYOHLTF-OWOJBTEDSA-N,8,-3.2,NA,1,1,NA,NA,1,NA,NA,NA,72,72,NA,NA,72,NA,NA,3,3
5310988,7-Benzylidenenaltrexone,429.5,C27H27NO4,"InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/b19-12+/t21-,25+,26+,27-/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C/C6=CC=CC=C6)/C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O,WXOUFNFMPVMGFZ-BDQAUFNLSA-N,10,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5310991,"3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1-(2-((2,6-diethylphenyl)amino)-2-oxoethyl)-2-(4-propoxyphenyl)-, (2R,3R,4S)-",558.7,C33H38N2O6,"InChI=1S/C33H38N2O6/c1-4-16-39-25-13-10-23(11-14-25)32-30(33(37)38)26(24-12-15-27-28(17-24)41-20-40-27)18-35(32)19-29(36)34-31-21(5-2)8-7-9-22(31)6-3/h7-15,17,26,30,32H,4-6,16,18-20H2,1-3H3,(H,34,36)(H,37,38)/t26-,30-,32+/m1/s1",CCCOC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](CN2CC(=O)NC3=C(C=CC=C3CC)CC)C4=CC5=C(C=C4)OCO5)C(=O)O,LQEHCKYYIXQEBM-FUKIBTTHSA-N,9,3.7,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5310996,Adpbetas,443.27,C10H15N5O9P2S,"InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O)N,HCIKUKNAJRJFOW-KQYNXXCUSA-N,8,-2.9,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,210,NA,NA,1,3
5310998,7-[2-[4-(1-Hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid,388.5,C24H36O4,"InChI=1S/C24H36O4/c1-2-3-6-10-22(25)19-14-12-18(13-15-19)20-16-17-23(26)21(20)9-7-4-5-8-11-24(27)28/h12-15,20-22,25H,2-11,16-17H2,1H3,(H,27,28)",CCCCCC(C1=CC=C(C=C1)C2CCC(=O)C2CCCCCCC(=O)O)O,XMQKDOCUWFCMEJ-UHFFFAOYSA-N,7,5.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5311001,"2-[(1S,9Z,11S,13S,17S,25Z,27S,33S,35S,36S)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13?,30-14?,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47?,48?/m0/s1",C=CC[N+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9C(=CCO)C[N+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)C(=CCO)C1)CC2,MUQUYTSLDVKIOF-NCQXAQDZSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
5311003,alpha-Neoendorphin,1228.4,C60H89N15O13,"InChI=1S/C60H89N15O13/c1-36(2)30-46(73-56(84)47(32-37-12-4-3-5-13-37)69-51(79)35-67-50(78)34-68-52(80)42(63)31-38-18-22-40(76)23-19-38)55(83)71-44(16-10-28-66-60(64)65)53(81)70-43(14-6-8-26-61)54(82)74-48(33-39-20-24-41(77)25-21-39)58(86)75-29-11-17-49(75)57(85)72-45(59(87)88)15-7-9-27-62/h3-5,12-13,18-25,36,42-49,76-77H,6-11,14-17,26-35,61-63H2,1-2H3,(H,67,78)(H,68,80)(H,69,79)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,82)(H,87,88)(H4,64,65,66)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)N,KZTDMJBCZSGHOG-XJIZABAQSA-N,7,-2.1,2,NA,1,5,1,3,1,NA,145,NA,73,363,73,218,73,NA,6,13
5311006,Arachidonyl-2-chloroethylamide,366,C22H36ClNO,"InChI=1S/C22H36ClNO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)24-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCCl,SCJNCDSAIRBRIA-DOFZRALJSA-N,8,6.6,3,NA,2,3,NA,2,NA,NA,211,NA,141,211,NA,141,NA,NA,4,10
5311007,Arachidonylcyclopropylamide,343.5,C23H37NO,"InChI=1S/C23H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-22-20-21-22/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,24,25)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NC1CC1,GLGAUBPACOBAMV-DOFZRALJSA-N,8,6.6,1,1,NA,1,NA,NA,1,NA,56,56,NA,56,NA,NA,56,NA,4,4
5311009,"[[[[(2R,3S,4R,5R)-5-(6-Amino-2-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid",615.3,C14H22F2N5O12P3S,"InChI=1S/C14H22F2N5O12P3S/c1-2-3-37-13-19-10(17)7-11(20-13)21(5-18-7)12-9(23)8(22)6(32-12)4-31-36(29,30)33-35(27,28)14(15,16)34(24,25)26/h5-6,8-9,12,22-23H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,17,19,20)(H2,24,25,26)/t6-,8-,9-,12-/m1/s1",CCCSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O)N,ZQXUQOHLHUWLSA-WOUKDFQISA-N,8,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
5311010,Atosiban,994.2,C43H67N11O12S2,"InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)OCC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O,VWXRQYYUEIYXCZ-OBIMUBPZSA-N,14,-1.9,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
5311015,"4-{[(4S,5R,6E,8E,10Z,13Z)-1-Carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid",472.6,C27H36O5S,"InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1",CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SC1=CC=C(C=C1)C(=O)O,PKJINWOACFYDQN-RBVMPENBSA-N,7,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5311018,beta-Funaltrexamine,454.5,C25H30N2O6,"InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1",COC(=O)/C=C/C(=O)N[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O,PQKHESYTSKMWFP-WZJCLRDWSA-N,10,-0.3,1,NA,NA,NA,NA,8,NA,NA,62,NA,NA,NA,NA,498,NA,NA,2,9
5311023,"(2R)-5-(Diaminomethylideneamino)-2-[[2,2-di(phenyl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide",473.6,C27H31N5O3,"InChI=1S/C27H31N5O3/c28-27(29)30-17-7-12-23(25(34)31-18-19-13-15-22(33)16-14-19)32-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,33H,7,12,17-18H2,(H,31,34)(H,32,35)(H4,28,29,30)/t23-/m1/s1",C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC3=CC=C(C=C3)O,KUWBXRGRMQZCSS-HSZRJFAPSA-N,8,2.5,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
5311024,"5-(Diaminomethylideneamino)-N-[2-(3,5-dioxo-1,2-diphenyl-1,2,4-triazolidin-4-yl)ethyl]-2-[[2-[1-[2-oxo-2-[4-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)piperazin-1-yl]ethyl]cyclopentyl]acetyl]amino]pentanamide",896,C49H57N11O6,"InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)",C1CCC(C1)(CC(=O)NC(CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68,RSJAXPUYVJKAAA-UHFFFAOYSA-N,5,3.8,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
5311029,"N-[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide",342.4,C19H26N4O2,"InChI=1S/C19H26N4O2/c1-12(2)22-16-6-4-5-7-17(16)23(19(22)25)18(24)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,12-15H,8-11H2,1-3H3,(H,20,24)/t13?,14-,15+",CC(C)N1C2=CC=CC=C2N(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C,AFOFVIBWSLOHFR-GOOCMWNKSA-N,6,2.5,1,NA,1,4,NA,1,NA,NA,84,NA,84,325,NA,84,NA,NA,4,7
5311030,"1-[(1R,4R)-5-Bicyclo[2.2.1]hept-2-enyl]-1-phenyl-3-(1-piperidinyl)-1-propanol",311.5,C21H29NO,"InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/t17-,18+,20?,21?/m1/s1",C1CCN(CC1)CCC(C2C[C@H]3C[C@@H]2C=C3)(C4=CC=CC=C4)O,YSXKPIUOCJLQIE-BDWAOYLISA-N,3,4.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
5311032,BQ-788 free acid,641.8,C34H51N5O7,"InChI=1S/C34H51N5O7/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t21-,22+,25-,26-,27+/m1/s1",CCCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)[C@H](CC(C)(C)C)NC(=O)N3[C@@H](CCC[C@@H]3C)C,LPAHKJMGDSJDRG-DJYQTOCQSA-N,6,5.8,4,NA,NA,NA,NA,6,NA,NA,234,NA,NA,NA,NA,351,NA,NA,2,10
5311035,Butaprost,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1",CCCC1(CCC1)[C@@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)OC)O)O,XRISENIKJUKIHD-LHQZMKCDSA-N,9,4.2,1,NA,NA,1,NA,4,NA,NA,67,NA,NA,67,NA,268,NA,NA,3,6
5311037,Istradefylline,384.4,C20H24N4O4,"InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+",CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C,IQVRBWUUXZMOPW-PKNBQFBNSA-N,14,2.5,7,NA,3,138,2,25,26,NA,463,NA,199,9133,132,1655,1721,NA,6,201
5311038,"(2S,4As,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid",570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27?,30+,31-,32-,33+,34+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-ILYNEHRHSA-N,6,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
5311041,"N-[2-[[2-Phenyl-6-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide",525.6,C30H35N7O2,"InChI=1S/C30H35N7O2/c1-22(38)31-14-15-32-28-25-21-26(33-29(25)35-27(34-28)24-12-6-3-7-13-24)30(39)37-19-17-36(18-20-37)16-8-11-23-9-4-2-5-10-23/h2-7,9-10,12-13,21H,8,11,14-20H2,1H3,(H,31,38)(H2,32,33,34,35)",CC(=O)NCCNC1=NC(=NC2=C1C=C(N2)C(=O)N3CCN(CC3)CCCC4=CC=CC=C4)C5=CC=CC=C5,MIUCZFWBCFZKEU-UHFFFAOYSA-N,9,3.9,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
5311042,"Benzyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid",402.2,C18H22Cl2NO3P,"InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1",C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2=CC=CC=C2)O)O,ZODSPDOOCZZEIM-BBRMVZONSA-N,9,0.2,1,NA,NA,6,NA,NA,3,NA,69,NA,NA,413,NA,NA,207,NA,3,10
5311043,3-[(1R)-1-[[(2S)-2-Hydroxy-3-[hydroxy-[5-[3-(4-hydroxy-3-iodophenyl)propanoylamino]pentyl]phosphoryl]propyl]amino]ethyl]benzoic acid,646.5,C26H36IN2O7P,"InChI=1S/C26H36IN2O7P/c1-18(20-6-5-7-21(15-20)26(33)34)29-16-22(30)17-37(35,36)13-4-2-3-12-28-25(32)11-9-19-8-10-24(31)23(27)14-19/h5-8,10,14-15,18,22,29-31H,2-4,9,11-13,16-17H2,1H3,(H,28,32)(H,33,34)(H,35,36)/t18-,22+/m1/s1",C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CCCCCNC(=O)CCC2=CC(=C(C=C2)O)I)O)O,RLYLJDJFHZHCTR-GCJKJVERSA-N,6,-0.4,1,NA,NA,3,1,NA,1,NA,91,NA,NA,273,91,NA,91,NA,4,6
5311044,Cicaprost,374.5,C22H30O5,"InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)/b16-9+/t15-,17-,18+,19-,20+,21+/m0/s1",CCC#CC[C@H](C)[C@@H](C#C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/COCC(=O)O)/C2)O)O,ARUGKOZUKWAXDS-SEWALLKFSA-N,9,2.1,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
5311047,4-Amino-5-chloro-N-{1-[3-(4-fluoro-phenoxy)-propyl]-3-methoxy-piperidin-4-yl}-2-methoxy-benzamide,465.9,C23H29ClFN3O4,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m0/s1",CO[C@@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,DCSUBABJRXZOMT-RBBKRZOGSA-N,15,3.4,2,1,NA,21,3,NA,6,1,108,54,NA,1139,163,NA,325,54,6,34
5311051,Clobetasol,410.9,C22H28ClFO4,"InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C,FCSHDIVRCWTZOX-DVTGEIKXSA-N,15,2.5,1,NA,NA,NA,NA,2,NA,NA,61,NA,NA,NA,NA,123,NA,NA,2,3
5311054,Polymyxin E,1155.4,C52H98N16O13,"InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1",CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O,YKQOSKADJPQZHB-QNPLFGSASA-N,13,-3.3,1,NA,NA,NA,NA,1,NA,NA,46,NA,NA,NA,NA,46,NA,NA,2,2
5311055,"Butyl-(2,5-dimethyl-7-(2,4,6-trimethylphenyl)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)ethylamine",364.5,C23H32N4,"InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3",CCCCN(CC)C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C,FHQYJZCJRZHINA-UHFFFAOYSA-N,8,6.2,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,1,4
5311056,"2-[(1S,2S,5S)-5-Hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol",376.6,C24H40O3,"InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m0/s1",CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2C[C@H](CC[C@@H]2CCCO)O)O,YNZFFALZMRAPHQ-VCOUNFBDSA-N,7,6.1,1,NA,2,2,NA,3,NA,NA,68,NA,136,136,NA,204,NA,NA,4,8
5311057,3-(2-Methoxybenzylamino)-2-phenylpiperidine,296.4,C19H24N2O,"InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1",COC1=CC=CC=C1CN[C@H]2CCCN[C@H]2C3=CC=CC=C3,DTQNEFOKTXXQKV-HKUYNNGSSA-N,9,2.9,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,135,NA,67,NA,NA,2,3
5311058,Ctop-NH2,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,PZWWYAHWHHNCHO-FGHAYEPSSA-N,7,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
5311065,Desmopressin,1069.2,C46H64N14O12S2,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33+,34+/m1/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N,NFLWUMRGJYTJIN-PNIOQBSNSA-N,14,-4,3,1,NA,11,NA,5,1,1,141,47,NA,516,NA,234,47,47,6,22
5311066,Desonide,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1",C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O,WBGKWQHBNHJJPZ-LECWWXJVSA-N,14,2.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,1,1
5311068,Dexmedetomidine,200.28,C13H16N2,"InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1",CC1=C(C(=CC=C1)[C@H](C)C2=CN=CN2)C,CUHVIMMYOGQXCV-NSHDSACASA-N,15,3.1,18,24,2,29,NA,25,7,1,814,1085,90,1311,NA,1130,316,45,7,106
5311070,"(6As,12bR)-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol",267.32,C17H17NO2,"InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m0/s1",C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=CC=CC=C34)O)O,BGOQGUHWXBGXJW-YOEHRIQHSA-N,9,2.5,NA,2,NA,14,NA,1,8,NA,NA,147,NA,1031,NA,74,589,NA,4,25
5311071,Dihydrotachysterol,398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C\\C=C\\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,ILYCWAKSDCYMBB-OPCMSESCSA-N,14,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
5311079,Eglu,175.18,C7H13NO4,"InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1",CC[C@](CCC(=O)O)(C(=O)O)N,QFYBYZLHPIALCZ-ZETCQYMHSA-N,7,-2.8,1,NA,NA,1,NA,2,NA,NA,75,NA,NA,75,NA,151,NA,NA,3,4
5311080,Endomorphin-1,610.7,C34H38N6O5,"InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N,ZEXLJFNSKAHNFH-SYKYGTKKSA-N,12,2.4,2,NA,NA,NA,NA,3,NA,NA,131,NA,NA,NA,NA,197,NA,NA,2,5
5311081,Endomorphin 2,571.7,C32H37N5O5,"InChI=1S/C32H37N5O5/c33-25(18-23-13-15-24(38)16-14-23)32(42)37-17-7-12-28(37)31(41)36-27(20-22-10-5-2-6-11-22)30(40)35-26(29(34)39)19-21-8-3-1-4-9-21/h1-6,8-11,13-16,25-28,38H,7,12,17-20,33H2,(H2,34,39)(H,35,40)(H,36,41)/t25-,26-,27-,28-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N,XIJHWXXXIMEHKW-LJWNLINESA-N,12,2.3,2,NA,NA,NA,NA,3,NA,NA,132,NA,NA,NA,NA,199,NA,NA,2,5
5311096,"N-[4-[2-(6-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]quinoline-4-carboxamide",438.6,C28H30N4O,"InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)",C1CC(CCC1CCN2CCC3=C(C2)C=CC(=C3)C#N)NC(=O)C4=CC=NC5=CC=CC=C45,OLWRVVHPJFLNPW-UHFFFAOYSA-N,8,4.6,NA,1,NA,5,NA,NA,NA,NA,NA,72,NA,361,NA,NA,NA,NA,2,6
5311097,"N-[(6R)-6-(Dimethylamino)-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-4-fluorobenzamide",351.4,C21H22FN3O,"InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)/t16-/m1/s1",CN(C)[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F,GKWHICIUSVVNGX-MRXNPFEDSA-N,7,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
5311100,Fluprostenol,458.5,C23H29F3O6,"InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1",C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)C/C=C\\CCCC(=O)O)O,WWSWYXNVCBLWNZ-QIZQQNKQSA-N,10,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
5311101,Fluticasone,444.5,C22H27F3O4S,"InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1",C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)O)C)O)F)C)F,MGNNYOODZCAHBA-GQKYHHCASA-N,14,3.2,3,1,NA,1,NA,2,NA,NA,157,52,NA,52,NA,105,NA,NA,4,7
5311102,Herbimycin,574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\\C)C)OC)OC,MCAHMSDENAOJFZ-BVXDHVRPSA-N,8,1.8,4,3,NA,1,NA,6,NA,NA,231,174,NA,58,NA,347,NA,NA,4,14
5311103,"(2S,3S,4S,6R)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28-/m0/s1",C[C@@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-VCPDCAFQSA-N,10,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
5311104,"6-(2,6-Dichlorophenyl)-2-[(4-fluoro-3-methylphenyl)amino]-8-methyl-pyrido[2,3-d]pyrimidin-7(8H)-one",429.3,C21H15Cl2FN4O,"InChI=1S/C21H15Cl2FN4O/c1-11-8-13(6-7-17(11)24)26-21-25-10-12-9-14(20(29)28(2)19(12)27-21)18-15(22)4-3-5-16(18)23/h3-10H,1-2H3,(H,25,26,27)",CC1=C(C=CC(=C1)NC2=NC=C3C=C(C(=O)N(C3=N2)C)C4=C(C=CC=C4Cl)Cl)F,SLCFEJAMCRLYRG-UHFFFAOYSA-N,10,5.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
5311111,Kallidin,1188.4,C56H85N17O12,"InChI=1S/C56H85N17O12/c57-24-8-7-18-36(58)46(76)67-37(19-9-25-63-55(59)60)51(81)73-29-13-23-44(73)53(83)72-28-11-21-42(72)49(79)65-32-45(75)66-39(30-34-14-3-1-4-15-34)47(77)70-41(33-74)52(82)71-27-12-22-43(71)50(80)69-40(31-35-16-5-2-6-17-35)48(78)68-38(54(84)85)20-10-26-64-56(61)62/h1-6,14-17,36-44,74H,7-13,18-33,57-58H2,(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,80)(H,70,77)(H,84,85)(H4,59,60,63)(H4,61,62,64)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,FYSKZKQBTVLYEQ-FSLKYBNLSA-N,8,-5.3,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
5311112,"Des-Arg10-Hoe 140 (D-Arg-[Hyp3, Thi5, D-Tic7, Oic8]-des-Arg9-Bradykinin)",1148.3,C53H77N15O12S,"InChI=1S/C53H77N15O12S/c54-34(13-5-17-59-52(55)56)44(72)63-35(14-6-18-60-53(57)58)47(75)65-19-7-16-39(65)49(77)67-27-32(70)23-40(67)46(74)61-25-43(71)62-36(24-33-12-8-20-81-33)45(73)64-37(28-69)48(76)66-26-31-11-2-1-9-29(31)21-41(66)50(78)68-38-15-4-3-10-30(38)22-42(68)51(79)80/h1-2,8-9,11-12,20,30,32,34-42,69-70H,3-7,10,13-19,21-28,54H2,(H,61,74)(H,62,71)(H,63,72)(H,64,73)(H,79,80)(H4,55,56,59)(H4,57,58,60)/t30-,32+,34+,35-,36-,37-,38-,39-,40-,41+,42-/m0/s1",C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)O,TZWJLAAYNDPYBS-ZYEJRSMVSA-N,3,-4.9,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
5311120,"(2S)-5-(Diaminomethylideneamino)-2-[[2-(2,2-diphenylethoxy)acetyl]amino]pentanoic acid",412.5,C22H28N4O4,"InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1",C1=CC=C(C=C1)C(COCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C2=CC=CC=C2,RRKKJYBCPXAJAO-IBGZPJMESA-N,8,1.6,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,89,NA,NA,2,2
5311122,"N-[(4-Dimethylaminophenyl)methyl]-7-methoxy-N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide",456.6,C30H36N2O2,"InChI=1S/C30H36N2O2/c1-21(2)23-11-16-26(17-12-23)32(20-22-9-14-25(15-10-22)31(3)4)30(33)28-8-6-7-24-13-18-27(34-5)19-29(24)28/h9-19,21,28H,6-8,20H2,1-5H3",CC(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)N(C)C)C(=O)C3CCCC4=C3C=C(C=C4)OC,DVYASSBBADJRAS-UHFFFAOYSA-N,7,6.6,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
5311128,Goserelin,1269.4,C59H84N18O14,"InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)/t38-,39-,40-,41",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6,BLCLNMBMMGCOAS-URPVMXJPSA-N,14,-1.5,2,1,NA,NA,NA,1,NA,NA,110,55,NA,NA,NA,66,NA,NA,3,4
5311130,N-[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]-3-methyl-4-pyridin-4-ylbenzamide,416.5,C25H28N4O2,"InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)",CC1=C(C=CC(=C1)C(=O)NC2=CC(=C(C=C2)OC)N3CCN(CC3)C)C4=CC=NC=C4,GNOXPYACARZYMW-UHFFFAOYSA-N,7,3.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,2,2
5311134,"N-[2-(2,3,7,8-Tetrahydrofuro[2,3-g]indol-1-yl)ethyl]acetamide",246.3,C14H18N2O2,"InChI=1S/C14H18N2O2/c1-10(17)15-6-8-16-7-4-11-2-3-13-12(14(11)16)5-9-18-13/h2-3H,4-9H2,1H3,(H,15,17)",CC(=O)NCCN1CCC2=C1C3=C(C=C2)OCC3,LTYWTNUOUBBVNZ-UHFFFAOYSA-N,6,1.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
5311136,3-(5-Methyl-1H-imidazol-4-yl)-1-(1-methyl-1H-indol-3-yl)-1-propanone,267.33,C16H17N3O,"InChI=1S/C16H17N3O/c1-11-14(18-10-17-11)7-8-16(20)13-9-19(2)15-6-4-3-5-12(13)15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)",CC1=C(N=CN1)CCC(=O)C2=CN(C3=CC=CC=C32)C,QZNZJWLUNDXZQA-UHFFFAOYSA-N,9,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5311139,Acetyl-Tyr-Val-Ala-Asp-aldehyde,492.5,C23H32N4O8,"InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,LPIARALSGDVZEP-SJVNDZIOSA-N,9,-0.8,NA,NA,1,NA,NA,3,NA,NA,NA,NA,73,NA,NA,219,NA,NA,2,4
5311161,Z-FA-Fmk,386.4,C21H23FN2O4,"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18-/m0/s1",C[C@@H](C(=O)CF)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,ASXVEBPEZMSPHB-YJBOKZPZSA-N,8,3.3,2,NA,NA,2,NA,1,NA,NA,154,NA,NA,154,NA,77,NA,NA,3,5
5311172,"Bicyclo(3.1.1)hept-2-ene-2-methanol, 4-(4-(1,1-dimethylheptyl)-2,6-dimethoxyphenyl)-6,6-dimethyl-, (1R,4R,5R)-",414.6,C27H42O3,"InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m1/s1",CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@@H]2C=C([C@@H]3C[C@H]2C3(C)C)CO)OC,CFMRIVODIXTERW-BHIFYINESA-N,9,7.4,1,NA,1,4,1,5,1,NA,73,NA,73,290,73,363,73,NA,6,13
5311174,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/C([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-CYDQGPRDSA-N,0,-3.9,2,5,NA,1,NA,2,1,NA,137,342,NA,68,NA,137,68,NA,5,11
5311176,Ppack,451,C21H31ClN6O3,"InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1",C1C[C@H](N(C1)C(=O)[C@@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl,KWPACVJPAFGBEQ-IKGGRYGDSA-N,9,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
5311179,"(2s,3s)-1-[(7-Methyl-2,3-Dihydro-1h-Inden-4-Yl)oxy]-3-[(1-Methylethyl)amino]butan-2-Ol",277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1",CC1=C2CCCC2=C(C=C1)OC[C@H]([C@H](C)NC(C)C)O,VFIDUCMKNJIJTO-XJKSGUPXSA-N,6,3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,69,NA,69,NA,NA,2,2
5311181,Iloprost,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1",CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O,HIFJCPQKFCZDDL-ACWOEMLNSA-N,15,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
5311183,Insulin-Like Growth Factor-2,631.7,C26H45N7O11,"InChI=1S/C26H45N7O11/c1-13(29-24(41)18-7-5-11-33(18)25(42)20(28)14(2)35)21(38)30-15(6-3-4-10-27)22(39)32-17(12-34)23(40)31-16(26(43)44)8-9-19(36)37/h13-18,20,34-35H,3-12,27-28H2,1-2H3,(H,29,41)(H,30,38)(H,31,40)(H,32,39)(H,36,37)(H,43,44)/t13-,14+,15-,16-,17-,18-,20-/m0/s1",C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N)O,WOLCYLGMDRGTGM-OGQIGFOHSA-N,1,-8.7,3,1,NA,1,NA,3,NA,1,198,66,NA,66,NA,198,NA,66,5,9
5311189,Preclamol,219.32,C14H21NO,"InChI=1S/C14H21NO/c1-2-8-15-9-4-6-13(11-15)12-5-3-7-14(16)10-12/h3,5,7,10,13,16H,2,4,6,8-9,11H2,1H3/t13-/m1/s1",CCCN1CCC[C@H](C1)C2=CC(=CC=C2)O,HTSNFXAICLXZMA-CYBMUJFWSA-N,10,3,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,162,NA,NA,162,NA,2,4
5311191,"(6As)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol",295.4,C19H21NO2,"InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3/t15-/m0/s1",CCCN1CCC2=C3[C@@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O,BTGAJCKRXPNBFI-HNNXBMFYSA-N,7,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
5311194,CompB,399.6,C24H37N3O2,"InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1",CCN1C2=CC=CC=C2N(C1=O)[C@@H]3CCN(C[C@H]3CO)CC4CCCCCCC4,MBGVUMXBUGIIBQ-LEWJYISDSA-N,9,4.6,2,1,NA,5,1,NA,8,NA,146,73,NA,364,73,NA,583,NA,5,17
5311200,"3-((4-(4-Chlorophenyl)piperazin-1-yl)methyl)-1H-pyrrolo[2,3-b]pyridine",326.8,C18H19ClN4,"InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)",C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=C(C=C4)Cl,OGJGQVFWEPNYSB-UHFFFAOYSA-N,10,3.4,NA,NA,NA,4,NA,1,1,NA,NA,NA,NA,298,NA,74,74,NA,3,6
5311201,"N-[(3R)-2,3-Dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]-N'-(3-methylphenyl)urea",398.5,C24H22N4O2,"InChI=1S/C24H22N4O2/c1-16-9-8-12-18(15-16)25-24(30)27-22-23(29)28(2)20-14-7-6-13-19(20)21(26-22)17-10-4-3-5-11-17/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1",CC1=CC(=CC=C1)NC(=O)N[C@H]2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)C,KDFQABSFVYLGPM-QFIPXVFZSA-N,10,3.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,67,NA,67,67,NA,3,3
5311203,"L-655,708",341.4,C18H19N3O4,"InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1",CCOC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC,YKYOQIXTECBVBB-AWEZNQCLSA-N,9,1.8,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
5311211,"15-Deoxy-delta-12,14-prostaglandin J2",316.4,C20H28O3,"InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13+/t17-/m0/s1",CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O,VHRUMKCAEVRUBK-GODQJPCRSA-N,11,5,8,NA,NA,NA,NA,14,NA,NA,471,NA,NA,NA,NA,825,NA,NA,2,22
5311217,Lacidipine,455.5,C26H33NO6,"InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+",CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C,GKQPCPXONLDCMU-CCEZHUSRSA-N,15,4.5,2,2,NA,NA,NA,NA,NA,NA,126,126,NA,NA,NA,NA,NA,NA,2,4
5311218,(3s)-3-(Benzyloxy)-L-Aspartic Acid,239.22,C11H13NO5,"InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1",C1=CC=C(C=C1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O,BYOBCYXURWDEDS-IUCAKERBSA-N,8,-2.4,10,2,4,2,NA,18,NA,NA,684,137,274,149,NA,1231,NA,NA,5,36
5311221,Latanoprost,432.6,C26H40O5,"InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1",CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O,GGXICVAJURFBLW-CEYXHVGTSA-N,15,4.3,NA,NA,NA,1,NA,5,NA,NA,NA,NA,NA,53,NA,263,NA,NA,2,6
5311230,Ono-AE1-329,468.6,C23H32O6S2,"InChI=1S/C23H32O6S2/c1-29-14-17-6-3-2-5-16(17)7-8-18(24)9-10-19-20(25)13-21(26)23(19)31-12-4-11-30-15-22(27)28/h2-3,5-6,9-10,18-20,23-25H,4,7-8,11-15H2,1H3,(H,27,28)/b10-9+/t18-,19-,20+,23+/m0/s1",COCC1=CC=CC=C1CC[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O,BVGVPUMSPSNRRQ-CNOJNPITSA-N,7,2.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
5311236,Unoprostone,382.5,C22H38O5,"InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1",CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O,TVHAZVBUYQMHBC-SNHXEXRGSA-N,11,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
5311238,"(Z)-7-[(1R,2R,3S,5S)-2-[(E,3R)-3-(2,3-Dihydro-1H-inden-2-yl)-3-hydroxyprop-1-enyl]-3-fluoro-5-hydroxycyclopentyl]hept-5-enoic acid",402.5,C24H31FO4,"InChI=1S/C24H31FO4/c25-21-15-23(27)20(9-3-1-2-4-10-24(28)29)19(21)11-12-22(26)18-13-16-7-5-6-8-17(16)14-18/h1,3,5-8,11-12,18-23,26-27H,2,4,9-10,13-15H2,(H,28,29)/b3-1-,12-11+/t19-,20-,21+,22+,23+/m1/s1",C1[C@@H]([C@@H]([C@H]([C@H]1F)/C=C/[C@@H](C2CC3=CC=CC=C3C2)O)C/C=C\\CCCC(=O)O)O,WTYSXBKKVNOOIX-JTGCGUAKSA-N,9,3.7,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,75,NA,150,NA,NA,2,3
5311255,"(3R,4As,6R,8aS)-6-(2H-tetrazol-5-ylmethoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid",295.34,C13H21N5O3,"InChI=1S/C13H21N5O3/c19-13(20)11-4-10-3-8(1-2-9(10)5-14-11)6-21-7-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9-,10+,11-/m1/s1",C1C[C@@H]2CN[C@H](C[C@@H]2C[C@@H]1COCC3=NNN=N3)C(=O)O,BLZIYDWBKOOBIK-CHWFTXMASA-N,2,-2.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5311257,4-(6-Methoxy-2-(4-methoxyphenyl)benzofuran-3-carbonyl)benzonitrile,383.4,C24H17NO4,"InChI=1S/C24H17NO4/c1-27-18-9-7-17(8-10-18)24-22(20-12-11-19(28-2)13-21(20)29-24)23(26)16-5-3-15(14-25)4-6-16/h3-13H,1-2H3",COC1=CC=C(C=C1)C2=C(C3=C(O2)C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)C#N,RYNSGDFWBJWWSZ-UHFFFAOYSA-N,10,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5311261,4-[(S)-Amino(carboxy)methyl]-3-methylbenzoic acid,209.2,C10H11NO4,"InChI=1S/C10H11NO4/c1-5-4-6(9(12)13)2-3-7(5)8(11)10(14)15/h2-4,8H,11H2,1H3,(H,12,13)(H,14,15)/t8-/m0/s1",CC1=C(C=CC(=C1)C(=O)O)[C@@H](C(=O)O)N,SGIKDIUCJAUSRD-QMMMGPOBSA-N,8,-1.8,2,1,NA,5,2,8,3,NA,142,71,NA,355,142,568,213,NA,6,21
5311263,1-Oleoyl-sn-glycerol 3-phosphate,436.5,C21H41O7P,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O,WRGQSWVCFNIUNZ-GDCKJWNLSA-N,11,5.2,28,2,1,4,NA,38,NA,NA,1380,99,49,197,NA,1872,NA,NA,5,73
5311265,2-[[(2R)-3-Acetyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium,300.27,C10H23NO7P,"InChI=1S/C10H22NO7P/c1-9(12)16-7-10(13)8-18-19(14,15)17-6-5-11(2,3)4/h10,13H,5-8H2,1-4H3/p+1/t10-/m1/s1",CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,RYCNUMLMNKHWPZ-SNVBAGLBSA-O,2,-1.7,43,11,3,7,NA,58,1,NA,2159,552,151,351,NA,2912,50,NA,6,123
5311271,Volinanserin,373.5,C22H28FNO3,"InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3/t21-/m1/s1",COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O,HXTGXYRHXAGCFP-OAQYLSRUSA-N,12,3.9,2,6,3,14,1,5,1,NA,127,382,191,892,64,319,64,NA,7,32
5311272,Dapt,432.5,C23H26F2N2O4,"InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20-/m0/s1",C[C@@H](C(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F,DWJXYEABWRJFSP-XOBRGWDASA-N,9,3.7,67,NA,2,4,NA,23,NA,NA,3737,NA,112,223,NA,1283,NA,NA,4,96
5311278,"[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36-,37+/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C,XLTANAWLDBYGFU-UNYSBPQLSA-N,5,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
5311279,(2S)-6-Amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide,930.1,C49H63N13O6,"InChI=1S/C49H63N13O6/c50-20-10-8-18-39(44(53)63)58-47(66)41(22-30-12-2-1-3-13-30)61-49(68)43(24-32-27-56-38-17-7-5-15-35(32)38)62-46(65)40(19-9-11-21-51)59-48(67)42(23-31-26-55-37-16-6-4-14-34(31)37)60-45(64)36(52)25-33-28-54-29-57-33/h1-7,12-17,26-29,36,39-43,55-56H,8-11,18-25,50-52H2,(H2,53,63)(H,54,57)(H,58,66)(H,59,67)(H,60,64)(H,61,68)(H,62,65)/t36-,39-,40+,41+,42+,43-/m0/s1",C1=CC=C(C=C1)C[C@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N,MGSNWNLPMHXGDD-DFWOJPNQSA-N,6,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
5311281,Cytochalasin B,479.6,C29H37NO5,"InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1",C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O,GBOGMAARMMDZGR-TYHYBEHESA-N,15,3.4,14,2,1,1,NA,4,NA,NA,706,101,50,50,NA,202,NA,NA,5,22
5311283,Nfps,393.4,C24H24FNO3,"InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)",CN(CCC(C1=CC=C(C=C1)F)OC2=CC=C(C=C2)C3=CC=CC=C3)CC(=O)O,FDORQEIHOKEJNX-UHFFFAOYSA-N,8,2.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,1,2
5311291,MeTRH,376.4,C17H24N6O4,"InChI=1S/C17H24N6O4/c1-22-13(4-5-14(22)24)16(26)21-11(7-10-8-19-9-20-10)17(27)23-6-2-3-12(23)15(18)25/h8-9,11-13H,2-7H2,1H3,(H2,18,25)(H,19,20)(H,21,26)/t11-,12-,13-/m0/s1",CN1[C@@H](CCC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N,DJLHRAHTTSWYAW-AVGNSLFASA-N,5,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5311299,2-Piperidinoethyl 4-amino-5-chloro-2-methoxybenzoate,312.79,C15H21ClN2O3,"InChI=1S/C15H21ClN2O3/c1-20-14-10-13(17)12(16)9-11(14)15(19)21-8-7-18-5-3-2-4-6-18/h9-10H,2-8,17H2,1H3",COC1=CC(=C(C=C1C(=O)OCCN2CCCCC2)Cl)N,RVFIAQAAZUEPPE-UHFFFAOYSA-N,8,2.6,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
5311303,"[(2R,3S,5R)-5-[6-(Methylamino)purin-9-yl]-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate",425.23,C11H17N5O9P2,"InChI=1S/C11H17N5O9P2/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(25-27(20,21)22)7(24-8)3-23-26(17,18)19/h4-8H,2-3H2,1H3,(H,12,13,14)(H2,17,18,19)(H2,20,21,22)/t6-,7+,8+/m0/s1",CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O,CCPLITQNIFLYQB-XLPZGREQSA-N,9,-2.9,1,NA,NA,1,NA,2,NA,NA,70,NA,NA,70,NA,139,NA,NA,3,4
5311304,Nalbuphine,357.4,C21H27NO4,"InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1",C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O,NETZHAKZCGBWSS-CEDHKZHLSA-N,15,0.2,1,1,NA,1,NA,NA,1,NA,59,59,NA,73,NA,NA,59,NA,4,4
5311307,"N-[[(4R,4As,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]benzamide",445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/t20-,23+,25+,26-/m1/s1",C=CCN1CC[C@]23[C@@H]4C(=NNC(=O)C5=CC=CC=C5)CC[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-RTOPKKFASA-N,5,3.5,NA,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,2,2
5311309,Nateglinide,317.4,C19H27NO3,"InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1",CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O,OELFLUMRDSZNSF-OFLPRAFFSA-N,15,3.2,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
5311311,Neurokinin A,1133.3,C50H80N14O14S,"InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28-,31+,32+,33+,34+,35+,36+,37+,40+,41+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)N)O,HEAUFJZALFKPBA-JPQUDPSNSA-N,10,-4.8,3,NA,1,4,NA,7,NA,NA,168,NA,56,224,NA,393,NA,NA,4,15
5311312,Neurokinin B,1210.4,C55H79N13O14S2,"InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N,NHXYSAFTNPANFK-HDMCBQFHSA-N,9,-1.6,8,NA,1,6,NA,9,2,NA,484,NA,60,363,NA,544,121,NA,5,26
5311318,Neurotensin(8-13),817,C38H64N12O8,"InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22-,25-,26-,27-,28-,29-,30-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N,DQDBCHHEIKQPJD-ODKJCKIQSA-N,9,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
5311328,"(8R,9S,10R,13S,14S,17S,E)-13-Ethyl-17-ethynyl-3-(hydroxyimino)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate",369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18-,19+,20+,21-,22-,23+/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)OC(=O)C)CCC4=CC(=NO)CC[C@H]34,KIQQMECNKUGGKA-BSNLUDBSSA-N,11,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
5311330,"1-(5-Chloro-2-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one",328.67,C14H8ClF3N2O2,"InChI=1S/C14H8ClF3N2O2/c15-8-2-4-12(21)11(6-8)20-10-3-1-7(14(16,17)18)5-9(10)19-13(20)22/h1-6,21H,(H,19,22)",C1=CC2=C(C=C1C(F)(F)F)NC(=O)N2C3=C(C=CC(=C3)Cl)O,WYLYBVMNGZOYOH-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5311331,"33-[(3-Amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-Dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41+,42?,43-,44+,46+,47?/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC\\2CC3C(C(CC(O3)(CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(/C=C/C=C/CC/C=C/C=C/C=C/C=C2)C)O)C)C)O)O)O)O)O)O)O)C(=O)O)O)N)O,VQOXZBDYSJBXMA-WRDWGCENSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
5311333,Pacific ciguatoxin 1,1111.3,C60H86O19,"InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60-/m1/s1",C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C,VYVRIXWNTVOIRD-LRHBOZQDSA-N,11,2.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,3
5311338,Peptide III-BTD,904.5,C40H62ClN13O7S,"InChI=1S/C40H62ClN13O7S/c1-22(55)49-26(9-5-17-47-39(43)44)34(57)53-30(20-23-7-3-2-4-8-23)36(59)51-28-15-16-32-54(38(28)61)31(21-62-32)37(60)50-27(10-6-18-48-40(45)46)35(58)52-29(33(42)56)19-24-11-13-25(41)14-12-24/h11-14,23,26-32H,2-10,15-21H2,1H3,(H2,42,56)(H,49,55)(H,50,60)(H,51,59)(H,52,58)(H,53,57)(H4,43,44,47)(H4,45,46,48)/t26-,27+,28+,29+,30-,31+,32?/m0/s1",CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]2CCC3N(C2=O)[C@H](CS3)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC4=CC=C(C=C4)Cl)C(=O)N,TVMPRXGFXMXJRH-DLYPAOLNSA-N,6,0.7,NA,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,2,2
5311340,JTC-801 free base,411.5,C26H25N3O2,"InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)",CCC1=CC=C(C=C1)OCC2=CC=CC=C2C(=O)NC3=CC4=C(C=C(N=C4C=C3)C)N,VTGBZWHPJFMTKS-UHFFFAOYSA-N,8,5,NA,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,2,2
5311344,"(1S,2S,3R)-2-((S)-Amino-carboxy-methyl)-3-phenyl-cyclopropanecarboxylic acid",235.24,C12H13NO4,"InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)/t7-,8+,9+,10+/m1/s1",C1=CC=C(C=C1)[C@@H]2[C@@H]([C@H]2C(=O)O)[C@@H](C(=O)O)N,IFLWVSHRWAIVQF-KATARQTJSA-N,6,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5311345,"(6S)-1-[4-(Dimethylamino)-3-methylbenzyl]-5-(diphenylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid",508.6,C31H32N4O3,"InChI=1S/C31H32N4O3/c1-21-16-22(14-15-26(21)33(2)3)18-34-20-32-25-19-35(28(31(37)38)17-27(25)34)30(36)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-16,20,28-29H,17-19H2,1-3H3,(H,37,38)/t28-/m0/s1",CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C,YSTVFDAKLDMYCR-NDEPHWFRSA-N,9,4.4,3,NA,NA,5,NA,4,NA,NA,171,NA,NA,285,NA,228,NA,NA,3,12
5311346,"(4Ar,10bR)-rel-4-Propyl-2,3,4,4a,5,10b-hexahydrochromeno[4,3-b][1,4]oxazin-9-ol",249.3,C14H19NO3,"InChI=1S/C14H19NO3/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15/h3-4,8,12,14,16H,2,5-7,9H2,1H3/t12-,14-/m1/s1",CCCN1CCO[C@H]2[C@H]1COC3=C2C=C(C=C3)O,YOILXOMTHPUMRG-TZMCWYRMSA-N,10,2,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,227,NA,151,76,NA,3,6
5311353,"(1R,9R)-1,13-Dimethyl-10-(2-phenylethyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",321.5,C22H27NO,"InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16?,21-,22-/m1/s1",CC1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O,ZQHYKVKNPWDQSL-NKDCDXMNSA-N,6,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
5311360,Piflutixol,451.5,C24H25F4NOS,"InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2-",C1CN(CCC1CCO)CC/C=C\\2/C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F,CCUOZZURYIZOKX-UYKKPYKBSA-N,6,5.9,NA,NA,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,2,2
5311364,11-Dehydrocorticosterone,344.4,C21H28O4,"InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C,FUFLCEKSBBHCMO-KJQYFISQSA-N,9,1.8,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,131,NA,NA,2,3
5311365,Calyculin A,1009.2,C50H81N4O15P,"InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1",C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\\C)/C(=C/C=C/C(=C\\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O,FKAWLXNLHHIHLA-YCBIHMBMSA-N,12,1.8,14,NA,NA,3,NA,8,NA,NA,841,NA,NA,180,NA,481,NA,NA,3,25
5311374,"Methyl (2S)-5-(diaminomethylideneamino)-2-[4-(5,7-difluoro-2-phenyl-1H-indol-3-yl)butanoylamino]pentanoate",485.5,C25H29F2N5O3,"InChI=1S/C25H29F2N5O3/c1-35-24(34)20(10-6-12-30-25(28)29)31-21(33)11-5-9-17-18-13-16(26)14-19(27)23(18)32-22(17)15-7-3-2-4-8-15/h2-4,7-8,13-14,20,32H,5-6,9-12H2,1H3,(H,31,33)(H4,28,29,30)/t20-/m0/s1",COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCC1=C(NC2=C1C=C(C=C2F)F)C3=CC=CC=C3,OPNMQSFIGUSHDH-FQEVSTJZSA-N,7,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5311380,"(9E,11E)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3+",CC1CC2C(O2)/C=C/C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-ZUVMSYQZSA-N,6,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
5311397,"(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-Acetamido-6-aminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-methylpentanoic acid",1140.3,C57H81N13O12,"InChI=1S/C57H81N13O12/c1-4-34(2)48(56(81)82)68-51(76)43(31-37-23-24-38-17-8-9-18-39(38)29-37)66-52(77)44(33-71)67-50(75)42(30-36-15-6-5-7-16-36)64-47(73)32-62-53(78)45-21-13-27-69(45)55(80)46-22-14-28-70(46)54(79)41(20-12-26-61-57(59)60)65-49(74)40(63-35(3)72)19-10-11-25-58/h5-9,15-18,23-24,29,34,40-46,48,71H,4,10-14,19-22,25-28,30-33,58H2,1-3H3,(H,62,78)(H,63,72)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,76)(H,81,82)(H4,59,60,61)/t34-,40-,41-,42-,43+,44-,45-,46-,48-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)C,DOSXOGUJJBDRGQ-VUBDHFCFSA-N,7,-1.3,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,NA,NA,NA,NA,NA,1,2
5311423,"(1-Butylpiperidin-4-yl)methyl 5-amino-6-iodo-2,3-dihydro-1,4-benzodioxine-8-carboxylate",474.3,C19H27IN2O4,"InChI=1S/C19H27IN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3",CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)I,FCKKCDRMGKXQDK-UHFFFAOYSA-N,9,3.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
5311429,SCH-50911 free base,173.21,C8H15NO3,"InChI=1S/C8H15NO3/c1-8(2)5-12-6(4-9-8)3-7(10)11/h6,9H,3-5H2,1-2H3,(H,10,11)/t6-/m0/s1",CC1(CO[C@H](CN1)CC(=O)O)C,SEYCKMQSPUVYEF-LURJTMIESA-N,9,-2.7,1,NA,NA,2,NA,1,1,NA,75,NA,NA,149,NA,75,75,NA,4,5
5311432,2-Methyl-6-(2-phenylethenyl)pyridine,195.26,C14H13N,"InChI=1S/C14H13N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-11H,1H3/b11-10+",CC1=NC(=CC=C1)/C=C/C2=CC=CC=C2,SISOFUCTXZKSOQ-ZHACJKMWSA-N,9,3.6,1,NA,NA,NA,NA,4,1,NA,82,NA,NA,NA,NA,326,82,NA,3,6
5311438,(3S)-1-[2-[(3-Methoxyphenyl)-bis(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid,505.6,C30H35NO6,"InChI=1S/C30H35NO6/c1-34-26-13-9-23(10-14-26)30(24-11-15-27(35-2)16-12-24,25-7-4-8-28(20-25)36-3)37-19-18-31-17-5-6-22(21-31)29(32)33/h4,7-16,20,22H,5-6,17-19,21H2,1-3H3,(H,32,33)/t22-/m0/s1",COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC(=CC=C3)OC)OCCN4CCC[C@@H](C4)C(=O)O,YUCATWPASLQDOP-QFIPXVFZSA-N,1,2.4,NA,NA,2,NA,NA,1,NA,NA,NA,NA,182,NA,NA,91,NA,NA,2,3
5311444,"Phosphoric acid (2R,3S,4E)-2-amino-3-hydroxy-4-octadecenyl ester",379.5,C18H38NO5P,"InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m1/s1",CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](COP(=O)(O)O)N)O,DUYSYHSSBDVJSM-MCXRAWCPSA-N,4,1.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
5311446,"2-[[(E,2R,3S)-2-Amino-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",465.6,C23H50N2O5P,"InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m1/s1",CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](COP(=O)(O)OCC[N+](C)(C)C)N)O,JLVSPVFPBBFMBE-QWQIQYONSA-O,0,2.5,1,NA,NA,NA,NA,3,NA,NA,76,NA,NA,NA,NA,228,NA,NA,2,4
5311450,"1-[(3R)-3-(3,4-Dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone",620.7,C37H45Cl2N2O2,"InChI=1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m0/s1",CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl,RPDFDSQFBCJTDY-PXODCTBUSA-N,2,8.4,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
5311451,"2-[[5-(2,6-Dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid",685.9,C39H51N5O6,"InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)",CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC,LWULHXVBLMWCHO-UHFFFAOYSA-N,8,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
5311452,SR-59230A free base,325.4,C21H27NO2,"InChI=1S/C21H27NO2/c1-2-16-8-4-6-13-21(16)24-15-18(23)14-22-20-12-7-10-17-9-3-5-11-19(17)20/h3-6,8-9,11,13,18,20,22-23H,2,7,10,12,14-15H2,1H3/t18-,20-/m0/s1",CCC1=CC=CC=C1OC[C@H](CN[C@H]2CCCC3=CC=CC=C23)O,VFDHMSXXELYMRW-ICSRJNTNSA-N,10,3.9,1,NA,NA,1,NA,3,NA,NA,69,NA,NA,69,NA,206,NA,NA,3,5
5311454,Stiripentol,234.29,C14H18O3,"InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5+",CC(C)(C)C(/C=C/C1=CC2=C(C=C1)OCO2)O,IBLNKMRFIPWSOY-FNORWQNLSA-N,15,3.6,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
5311455,(S)-4-Carboxy-3-hydroxyphenylglycine,211.17,C9H9NO5,"InChI=1S/C9H9NO5/c10-7(9(14)15)4-1-2-5(8(12)13)6(11)3-4/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m0/s1",C1=CC(=C(C=C1[C@@H](C(=O)O)N)O)C(=O)O,GXZSAQLJWLCLOX-ZETCQYMHSA-N,7,-1,NA,NA,1,1,NA,2,2,NA,NA,NA,77,77,NA,155,155,NA,4,6
5311459,(S)-4-Carboxyphenylglycine,195.17,C9H9NO4,"InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)/t7-/m0/s1",C1=CC(=CC=C1[C@@H](C(=O)O)N)C(=O)O,VTMJKPGFERYGJF-ZETCQYMHSA-N,6,-2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
5311462,2-[2-(3-Methoxyphenyl)ethynyl]-6-methylpyridine,223.27,C15H13NO,"InChI=1S/C15H13NO/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-2/h3-8,11H,1-2H3",CC1=NC(=CC=C1)C#CC2=CC(=CC=C2)OC,STDHINPODVHROK-UHFFFAOYSA-N,8,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
5311467,"5,13-Dimethoxy-4,6-dimethyl-9-thia-10,17-diaza-2-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaene",328.4,C17H18N3O2S,"InChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1",CC1=C[N+]2=C(CSN3C2=NC4=C3C=C(C=C4)OC)C(=C1OC)C,NNKKOITVFGCNKQ-UHFFFAOYSA-N,3,3.3,2,NA,NA,NA,NA,1,NA,NA,152,NA,NA,NA,NA,76,NA,NA,2,3
5311493,"(Z)-7-[(1S,4R,5R,6S)-5-[(E,3S)-3-Hydroxyoct-1-enyl]-3-oxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid",350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1",CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)CO2)O,LQANGKSBLPMBTJ-BRSNVKEHSA-N,11,3.9,6,1,NA,NA,NA,2,NA,NA,299,50,NA,NA,NA,100,NA,NA,3,9
5311497,Vinorelbine,778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1",CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-IELIFDKJSA-N,16,3.6,1,1,NA,NA,NA,1,NA,NA,47,47,NA,NA,NA,47,NA,NA,3,3
5311499,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](/C(=C/C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-SPCKGIPGSA-N,0,-3.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,76,NA,NA,2,2
5311501,"(2,3-Dihydro-5-methyl-3-((4-morpholinyl)methyl)pyrrolo-(1,2,3-de)-1,4-benzoxazin-6-yl)(1-naphthalenyl)methanone monomethanesulfonate",426.5,C27H26N2O3,"InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1",CC1=C(C2=C3N1[C@@H](COC3=CC=C2)CN4CCOCC4)C(=O)C5=CC=CC6=CC=CC=C65,HQVHOQAKMCMIIM-HXUWFJFHSA-N,10,4.4,8,1,3,13,NA,24,3,NA,472,59,177,768,NA,1417,177,NA,6,52
5311502,Xestospongin c,446.7,C28H50N2O2,"InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25-,26-,27+,28+/m0/s1",C1CCC[C@H]2CCN3CCC[C@@H]([C@H]3O2)CCCCCC[C@H]4CCN5CCC[C@H]([C@H]5O4)CC1,PQYOPBRFUUEHRC-MUJQFDPKSA-N,6,7.4,11,1,2,NA,NA,8,NA,NA,737,67,134,NA,NA,536,NA,NA,4,22
5311505,Onapristone,449.6,C29H39NO3,"InChI=1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1",C[C@@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(CCCO)O)C5=CC=C(C=C5)N(C)C,IEXUMDBQLIVNHZ-YOUGDJEHSA-N,12,3.2,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,NA,NA,NA,NA,NA,1,2
5311507,Zuclopenthixol,401,C22H25ClN2OS,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-",C1CN(CCN1CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,WFPIAZLQTJBIFN-DVZOWYKESA-N,14,4.3,5,12,3,1,NA,NA,10,NA,317,760,190,82,NA,NA,634,NA,5,31
5311510,3-(6-((4-(Trifluoromethoxy)phenyl)amino)pyrimidin-4-yl)benzamide,374.3,C18H13F3N4O2,"InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)",C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F,WEVYNIUIFUYDGI-UHFFFAOYSA-N,9,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
5312122,Methoxybenzene-sulfonamide,501,C26H29ClN2O4S,"InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+",CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC,LLLQTDSSHZREGW-AATRIKPKSA-N,9,4.5,5,NA,NA,7,NA,12,2,NA,296,NA,NA,414,NA,710,118,NA,4,26
5312125,Silodosin,495.5,C25H32F3N3O4,"InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1",C[C@H](CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F,PNCPYILNMDWPEY-QGZVFWFLSA-N,15,3.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
5312126,(S)-4-(2-(N-Methylisoquinoline-5-sulfonamido)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl)phenyl isoquinoline-5-sulfonate,721.8,C38H35N5O6S2,"InChI=1S/C38H35N5O6S2/c1-41(50(45,46)36-11-5-7-29-26-39-19-17-33(29)36)35(38(44)43-23-21-42(22-24-43)31-9-3-2-4-10-31)25-28-13-15-32(16-14-28)49-51(47,48)37-12-6-8-30-27-40-20-18-34(30)37/h2-20,26-27,35H,21-25H2,1H3/t35-/m0/s1",CN([C@@H](CC1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)S(=O)(=O)C6=CC=CC7=C6C=CN=C7,RJVLFQBBRSMWHX-DHUJRADRSA-N,9,5.6,6,NA,NA,2,NA,7,NA,NA,379,NA,NA,126,NA,442,NA,NA,3,15
5312137,"(3z)-N,N-Dimethyl-2-Oxo-3-(4,5,6,7-Tetrahydro-1h-Indol-2-Ylmethylidene)-2,3-Dihydro-1h-Indole-5-Sulfonamide",371.5,C19H21N3O3S,"InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-",CN(C)S(=O)(=O)C1=CC\\2=C(C=C1)NC(=O)/C2=C\\C3=CC4=C(N3)CCCC4,LOGJQOUIVKBFGH-YBEGLDIGSA-N,8,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,1,2
5312145,"4-Amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide",308.36,C12H16N6O2S,"InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18)",CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N,JELFWSXQTXRMAJ-UHFFFAOYSA-N,8,1.7,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,NA,NA,NA,NA,NA,1,2
5312149,5-Chloro-N-(4-methoxy-3-(piperazin-1-yl)phenyl)-3-methylbenzo[b]thiophene-2-sulfonamide,452,C20H22ClN3O3S2,"InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3",CC1=C(SC2=C1C=C(C=C2)Cl)S(=O)(=O)NC3=CC(=C(C=C3)OC)N4CCNCC4,LOCQRDBFWSXQQI-UHFFFAOYSA-N,9,4.2,8,NA,NA,NA,NA,2,NA,NA,608,NA,NA,NA,NA,152,NA,NA,2,10
5312153,Sulprostone,465.6,C23H31NO7S,"InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1",CS(=O)(=O)NC(=O)CCC/C=C\\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](COC2=CC=CC=C2)O,UQZVCDCIMBLVNR-TWYODKAFSA-N,11,1.5,2,NA,NA,NA,NA,2,NA,NA,123,NA,NA,NA,NA,123,NA,NA,2,4
5312287,3-[2-[4-(4-Fluoranylbenzoyl)piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one,410.5,C22H22FN3O2S,"InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/i23-1",C1CN(CCC1C(=O)C2=CC=C(C=C2)[18F])CCN3C(=O)C4=CC=CC=C4NC3=S,SMYALUSCZJXWHG-VNRZBHCFSA-N,7,3.2,3,1,NA,NA,NA,1,NA,NA,235,78,NA,NA,NA,78,NA,NA,3,5
5312288,"2-(3,4-Dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile",453.6,C27H38N2O4,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i3-1",CC(C)C(CCCN([11CH3])CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,SGTNSNPWRIOYBX-KTXUZGJCSA-N,5,3.8,2,NA,NA,1,NA,2,1,NA,165,NA,NA,83,NA,165,83,NA,4,6
5312331,"7,7-Dimethyl-(5Z,8Z)-eicosadienoic acid",336.6,C22H40O2,"InChI=1S/C22H40O2/c1-4-5-6-7-8-9-10-11-12-13-16-19-22(2,3)20-17-14-15-18-21(23)24/h16-17,19-20H,4-15,18H2,1-3H3,(H,23,24)/b19-16-,20-17-",CCCCCCCCCCC/C=C\\C(C)(C)/C=C\\CCCC(=O)O,AGKRHAILCPYNFH-DUQSFWPASA-N,8,8.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
5312408,"5,8-Tetradecadienoic acid",224.34,C14H24O2,"InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6+,10-9+",CCCCC/C=C/C/C=C/CCCC(=O)O,HXHZGHRLVRFQDR-AVQMFFATSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5312441,cis-13-Octadecenoic acid,282.5,C18H34O2,"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5-",CCCC/C=C\\CCCCCCCCCCCC(=O)O,BDLLSHRIFPDGQB-WAYWQWQTSA-N,9,7.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
5312457,Octadecadienoic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+",CCCCCCCCCCCCC/C=C/C=C/C(=O)O,ADHNUPOJJCKWRT-JLXBFWJWSA-N,5,7.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5312508,Stearidonic acid,276.4,C18H28O2,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O,JIWBIWFOSCKQMA-LTKCOYKYSA-N,9,5.2,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
5312529,"11,14,17-Eicosatrienoic acid",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O,AHANXAKGNAKFSK-PDBXOOCHSA-N,9,6.9,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
5312531,Mead acid,306.5,C20H34O2,"InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13,15-16H,2-8,11,14,17-19H2,1H3,(H,21,22)/b10-9-,13-12-,16-15-",CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,UNSRRHDPHVZAHH-YOILPLPUSA-N,10,7,3,NA,NA,NA,NA,1,NA,NA,209,NA,NA,NA,NA,70,NA,NA,2,4
5312542,"5,8,11,14-Eicosatetraenoic acid",304.5,C20H32O2,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+",CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,YZXBAPSDXZZRGB-CGRWFSSPSA-N,6,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
5312658,"6,9-Octadecadiynoic acid",276.4,C18H28O2,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11,14-17H2,1H3,(H,19,20)",CCCCCCCCC#CCC#CCCCCC(=O)O,OPCJGOAJOMSTDL-UHFFFAOYSA-N,4,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5312738,10-Hydroxy-2-decenoic acid,186.25,C10H18O3,"InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h6,8,11H,1-5,7,9H2,(H,12,13)/b8-6+",C(CCC/C=C/C(=O)O)CCCO,QHBZHVUGQROELI-SOFGYWHQSA-N,6,2.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,76,NA,152,NA,NA,2,3
5312916,10-Oxo-nonadecanoic acid,312.5,C19H36O3,"InChI=1S/C19H36O3/c1-2-3-4-5-6-9-12-15-18(20)16-13-10-7-8-11-14-17-19(21)22/h2-17H2,1H3,(H,21,22)",CCCCCCCCCC(=O)CCCCCCCCC(=O)O,PEBIXVCZWGYSTN-UHFFFAOYSA-N,5,5.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
5312983,12-Hydroxyeicosatetraenoic acid,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8-,13-10-,17-14-",CCCCC/C=C\\CC(/C=C\\C=C/C/C=C/CCCC(=O)O)O,ZNHVWPKMFKADKW-FYMOKONMSA-N,5,5.2,2,1,NA,NA,NA,3,NA,NA,126,63,NA,NA,NA,189,NA,NA,3,6
5312984,"12S-Hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8-,13-10-,17-14-/t19-/m0/s1",CCCCC/C=C\\C[C@@H](/C=C\\C=C/C/C=C/CCCC(=O)O)O,ZNHVWPKMFKADKW-JKNRQTOGSA-N,4,5.2,2,1,NA,NA,NA,3,NA,NA,126,63,NA,NA,NA,189,NA,NA,3,6
5313082,Dimyristoylphosphatidylcholine,678.9,C36H73NO8P,"InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1",CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,CITHEXJVPOWHKC-UUWRZZSWSA-O,9,11.4,42,NA,NA,3,NA,14,1,NA,2396,NA,NA,171,NA,799,63,NA,4,60
5313188,"2-[[(2R)-3-Hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",759.1,C42H81NO8P,"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14+,21-20+/t40-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC,JLPULHDHAOZNQI-JLOPVYAASA-O,4,13,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5313191,"2-[[3-Hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",759.1,C42H81NO8P,"InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14-,21-20-",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,JLPULHDHAOZNQI-AKMCNLDWSA-O,1,13,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5313244,Palmitoyldocosahexaenoylphosphatidylcholine,807.1,C46H81NO8P,"InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/p+1/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-/t44-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,IESVDEZGAHUQJU-ZLBXKVHBSA-O,2,12.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
5313355,O-(1-O-Stearoyl-2-O-linoleoyl-L-glycero-3-phospho)choline,787.1,C44H85NO8P,"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/p+1/b17-15-,23-21-/t42-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,FORFDCPQKJHEBF-VPUSDGANSA-O,1,14.1,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,1,1
5313369,2-[Hydroxy-[(2R)-2-[(Z)-icos-13-enoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium,817.2,C46H91NO8P,"InChI=1S/C46H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,44H,6-15,17,19-43H2,1-5H3/p+1/b18-16-/t44-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCC,JYMPBNUSVAGSEH-XMJUQRDCSA-O,0,15.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5313387,"2-[Hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",811.1,C46H85NO8P,"InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,44H,6-13,15,17-19,21,23-24,26,28-30,32,34-43H2,1-5H3/p+1/b16-14-,22-20-,27-25-,33-31-/t44-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,PSVRFUPOQYJOOZ-QNPWAGBNSA-O,4,13.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,76,NA,153,NA,NA,2,3
5313406,"[[1-O-Stearoyl-2-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexenyl]-L-glycero-3-phospho]choline]anion",835.2,C48H85NO8P,"InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,31-29-,37-35-/t46-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,FAUYAENFVCNTAL-PFFNLMTBSA-O,1,13.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5313431,"2-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",835.2,C48H85NO8P,"InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,24-25,29,31,46H,6-7,9,11-13,15,18,21,23,26-28,30,32-45H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,25-24-,31-29-/t46-/m1/s1",CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,FYVNIFOYDIIODX-KNKJIUSSSA-O,0,13.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
5313462,"2-[2,3-Bis[[(E)-octadec-9-enoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",787.1,C44H85NO8P,"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+",CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCCC,SNKAWJBJQDLSFF-DQPVQCHKSA-O,5,13.8,4,NA,1,1,NA,1,NA,NA,269,NA,67,67,NA,67,NA,NA,4,7
5313473,2-[Hydroxy-[(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium,789.1,C44H87NO8P,"InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/p+1/b22-20-/t42-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,NMJCSTNQFYPVOR-VHONOUADSA-O,0,14.8,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
5313476,Dielaidoylphosphatidylcholine,787.1,C44H85NO8P,"InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20-,23-21-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC,SNKAWJBJQDLSFF-YEUCEMRASA-O,5,13.8,5,NA,1,1,NA,1,NA,NA,332,NA,66,66,NA,66,NA,NA,4,8
5313522,Schembl21815196,783.1,C44H81NO8P,"InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,FVXDQWZBHIXIEJ-ZPPAUJSGSA-O,1,12.5,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,NA,NA,2,2
5313634,"1,2-Diarachidonoyl-sn-glycero-3-phosphocholine",831.1,C48H81NO8P,"InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,LZLVZIFMYXDKCN-QJWFYWCHSA-O,4,11.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
5313698,"1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine",879.2,C52H81NO8P,"InChI=1S/C52H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,50H,6-7,12-13,18-19,24-25,30-31,36-37,42-49H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-/t50-/m1/s1",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,XLKQWAMTMYIQMG-SVUPRYTISA-O,1,11.7,2,NA,NA,NA,NA,2,NA,NA,179,NA,NA,NA,NA,179,NA,NA,2,4
5313798,"1,2-Dicaproyl-sn-glycero-3-phosphocholine",454.5,C20H41NO8P,"InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1",CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC,DVZARZBAWHITHR-GOSISDBHSA-O,5,2.7,1,1,NA,NA,NA,2,NA,NA,85,78,NA,NA,NA,169,NA,NA,3,4
5313983,Heptadecanoyllysophosphatidylcholine,510.7,C25H53NO7P,"InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/p+1/t24-/m1/s1",CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,SRRQPVVYXBTRQK-XMMPIXPASA-O,0,6.2,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
5313990,"2-[Hydroxy-[(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",520.7,C26H51NO7P,"InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/p+1/b10-9-,13-12-/t25-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,SPJFYYJXNPEZDW-FTJOPAKQSA-O,2,5.1,2,1,NA,NA,NA,NA,NA,NA,163,82,NA,NA,NA,NA,NA,NA,2,3
5313992,"[(2~{R})-2-Oxidanyl-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate",518.6,C26H49NO7P,"InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/p+1/b7-6-,10-9-,13-12-/t25-/m1/s1",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,WKQNRCYKYCKESD-YVHLTTHBSA-O,1,4.4,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
5313998,Arachidoyl lysophosphatidyl choline,552.7,C28H59NO7P,"InChI=1S/C28H58NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h27,30H,5-26H2,1-4H3/p+1/t27-/m1/s1",CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,UATOAILWGVYRQS-HHHXNRCGSA-O,0,7.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,NA,2,2
5314001,Arachidonyllysophosphatidylcholine,544.7,C28H51NO7P,"InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/p+1/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,LAXQYRRMGGEGOH-JXRLJXCWSA-O,0,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5314231,Obtusafuran,256.3,C16H16O3,"InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1",C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3,FRERFZXINXYHDY-QLJPJBMISA-N,6,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5315232,"5-[6-Hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol",454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+",C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O,FQWLMRXWKZGLFI-DAFODLJHSA-N,4,5.4,3,NA,2,2,NA,2,1,NA,225,NA,150,150,NA,150,75,NA,5,10
5315233,(+)-epsilon-Viniferin,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1",C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O,FQWLMRXWKZGLFI-BQYFGGCBSA-N,7,5.4,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,78,NA,78,78,NA,3,3
5315234,"(2R,3S)-trans-epsilon-Viniferin",454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28-/m0/s1",C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O,FQWLMRXWKZGLFI-PAKBJIOWSA-N,6,5.4,3,NA,1,1,NA,2,1,NA,235,NA,78,78,NA,157,78,NA,5,8
5315263,Casticin,374.3,C19H18O8,"InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)O,PJQLSMYMOKWUJG-UHFFFAOYSA-N,11,3.1,NA,1,NA,NA,NA,1,NA,NA,NA,69,NA,NA,NA,69,NA,NA,2,2
5315272,Talbotaflavone,540.5,C30H20O10,"InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H",C1=CC(=CC=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O,YOGANETYFUQWIM-UHFFFAOYSA-N,5,4.8,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
5315347,(+)-Bicyclogermacrene,204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+",C/C/1=C\\CC/C(=C/C2C(C2(C)C)CC1)/C,VPDZRSSKICPUEY-BFPRWLMKSA-N,4,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
5315455,Uteroverdine,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14+,28-15+",CC\\1=C(/C(=C\\C2=C(C(=C(N2)/C=C/3\\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-DSGIURRASA-N,5,2.5,54,4,4,27,NA,66,2,NA,2977,221,221,1488,NA,3639,110,NA,6,157
5315459,Bilobetin,552.5,C31H20O10,"InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O,IWEIJEPIYMAGTH-UHFFFAOYSA-N,8,5.4,1,1,NA,1,NA,NA,NA,NA,81,81,NA,81,NA,NA,NA,NA,3,3
5315463,"5-[(3Ar,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid",244.31,C10H16N2O3S,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m1/s1",C1[C@@H]2[C@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2,YBJHBAHKTGYVGT-ZXFLCMHBSA-N,5,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5315472,Bisdemethoxycurcumin,308.3,C19H16O4,"InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+",C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,PREBVFJICNPEKM-YDWXAUTNSA-N,12,3.3,33,4,NA,3,NA,17,1,NA,2117,257,NA,192,NA,1091,64,NA,5,58
5315502,2-[3-(4-Hydroxyphenyl)propyl]-5-methoxyphenol,258.31,C16H18O3,"InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3",COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O,MSNVBURPCQDLEP-UHFFFAOYSA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5315541,"(5R,11R,14S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol",343.5,C22H33NO2,"InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17?,18?,19-,20+,21?,22?/m1/s1",CCN1C[C@@]2(CCCC34[C@@H]2CC(C31)C56C4[C@H](C(CC5)C(=C)[C@H]6O)O)C,OVXLNQAYPUEDSI-TZCFEFNFSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
5315615,Rosmarinate,360.3,C18H16O8,"InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,DOUMFZQKYFQNTF-ZZXKWVIFSA-N,15,2.4,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
5315659,Cannabigerol,316.5,C21H32O2,"InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+",CCCCCC1=CC(=C(C(=C1)O)C/C=C(\\C)/CCC=C(C)C)O,QXACEHWTBCFNSA-SFQUDFHCSA-N,10,7.4,3,NA,4,6,NA,11,2,NA,211,NA,282,423,NA,775,141,NA,5,26
5315744,CID 5315744,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1",CCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-QYWJTTNJSA-N,7,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
5315832,Isochlorogenic acid,354.31,C16H18O9,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+",C1C(C(C(CC1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,CWVRJTMFETXNAD-DUXPYHPUSA-N,7,-0.4,2,NA,NA,NA,NA,6,NA,NA,146,NA,NA,NA,NA,438,NA,NA,2,8
5315860,"4-[2-(3,4-Dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol",318.4,C18H22O5,"InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3",COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC,YUHRVKGYFHPWRI-UHFFFAOYSA-N,6,3.3,1,NA,NA,2,NA,1,NA,NA,88,NA,NA,175,NA,88,NA,NA,3,4
5315892,Cinnamyl alcohol,134.17,C9H10O,"InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+",C1=CC=C(C=C1)/C=C/CO,OOCCDEMITAIZTP-QPJJXVBHSA-N,14,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
5316097,Corylin,320.3,C20H16O4,"InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3",CC1(C=CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)C,PWAACAMQKVIVPZ-UHFFFAOYSA-N,7,3.7,2,1,NA,1,NA,2,NA,NA,163,82,NA,82,NA,163,NA,NA,4,6
5316132,Crocetin dimethyl ester,356.5,C22H28O4,"InChI=1S/C22H28O4/c1-17(13-9-15-19(3)21(23)25-5)11-7-8-12-18(2)14-10-16-20(4)22(24)26-6/h7-16H,1-6H3/b8-7+,13-9+,14-10+,17-11+,18-12+,19-15+,20-16+",C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)OC)/C)/C)/C=C/C=C(/C(=O)OC)\\C,OXNHRKGZZFWUQZ-QORFUXSJSA-N,4,6.1,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
5316299,Isosalvianolic acid B,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-BJMVGYQFSA-N,4,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
5316606,Desoxyrhaponticin,404.4,C21H24O8,"InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1",COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,MFMQRDLLSRLUJY-DXKBKAGUSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5316628,"2,3-Diaminobutanoic acid",118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)",CC(C(C(=O)O)N)N,SXGMVGOVILIERA-UHFFFAOYSA-N,4,-3.2,NA,NA,1,1,NA,1,NA,NA,NA,NA,90,90,NA,90,NA,NA,3,3
5316647,"1,4-Dicaffeylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+",C1C(C(C(CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,IYXQRCXQQWUFQV-FCXRPNKRSA-N,8,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
5316673,Afzelin,432.4,C21H20O10,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O,SOSLMHZOJATCCP-AEIZVZFYSA-N,8,1.2,NA,1,NA,NA,NA,2,NA,NA,NA,72,NA,NA,NA,145,NA,NA,2,3
5316699,"Methyl (E)-2-[(3R)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17?,20?/m0/s1",CC[C@H]1CN2CCC3=C(C2CC1/C(=C\\OC)/C(=O)OC)NC4=CC=CC=C34,NMLUOJBSAYAYEM-WODWAOHHSA-N,3,3.4,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
5316743,Dihydrotanshinone,278.3,C18H14O3,"InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3",CC1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C,HARGZZNYNSYSGJ-UHFFFAOYSA-N,10,3.2,9,2,NA,NA,NA,2,NA,NA,625,139,NA,NA,NA,139,NA,NA,3,13
5316793,"2',6'-Dihydroxy-4'-methoxychalcone",270.28,C16H14O4,"InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+",COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O,CUGDOWNTXKLQMD-BQYQJAHWSA-N,10,3.5,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
5316810,"5-Ethenyl-1-methylphenanthrene-2,7-diol",250.29,C17H14O2,"InChI=1S/C17H14O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3-9,18-19H,1H2,2H3",CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O,GSSPKCPIRDPBQE-UHFFFAOYSA-N,5,4.9,2,NA,NA,NA,NA,1,NA,NA,167,NA,NA,NA,NA,84,NA,NA,2,3
5316860,Syringin,372.4,C17H24O9,"InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1",COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO,QJVXKWHHAMZTBY-GCPOEHJPSA-N,11,-1.3,5,NA,NA,NA,NA,1,NA,NA,351,NA,NA,NA,NA,70,NA,NA,2,6
5316984,Ebeiedinone,413.6,C27H43NO2,"InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-,22+,23-,24+,25-,27+/m0/s1",C[C@H]1CC[C@H]2[C@@H]([C@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C,MWBJDDYEYGDWCZ-UWGLCIHQSA-N,3,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5317025,Linarin,592.5,C28H32O14,"InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O,YFVGIJBUXMQFOF-PJOVQGMDSA-N,8,-0.5,3,NA,NA,1,NA,3,NA,NA,214,NA,NA,71,NA,214,NA,NA,3,7
5317205,Erythraline,297.3,C18H19NO3,"InChI=1S/C18H19NO3/c1-20-14-3-2-13-5-7-19-6-4-12-8-16-17(22-11-21-16)9-15(12)18(13,19)10-14/h2-3,5,8-9,14H,4,6-7,10-11H2,1H3/t14-,18-/m0/s1",CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC5=C(C=C34)OCO5)C=C1,TVOFUERNMZTYRM-KSSFIOAISA-N,5,2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5317284,Nepetin,316.26,C16H12O7,"InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3",COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O,FHHSEFRSDKWJKJ-UHFFFAOYSA-N,10,1.4,3,1,NA,NA,NA,2,NA,NA,218,73,NA,NA,NA,146,NA,NA,3,6
5317287,Eupatin,360.3,C18H16O8,"InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O,ZZEQOHMDRQUMMH-UHFFFAOYSA-N,7,2.8,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
5317309,"Heptadeca-1,9-diene-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-",CCCCCCC/C=C\\C(C#CC#CC(C=C)O)O,QWCNQXNAFCBLLV-UVTDQMKNSA-N,5,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
5317419,Fumarprotocetraric acid,472.4,C22H16O12,"InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+",CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=O)O,VEGGRTFDFMUBPD-ONEGZZNKSA-N,8,2.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,1,2
5317424,Isofuranodiene,216.32,C15H20O,"InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7-,12-6-",C/C/1=C/CC2=C(C/C(=C\\CC1)/C)OC=C2C,VMDXHYHOJPKFEK-ADUATRDFSA-N,4,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5317435,Fustin,288.25,C15H12O6,"InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1",C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O,FNUPUYFWZXZMIE-LSDHHAIUSA-N,9,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
5317570,(-)-Germacrene D,204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1",C/C/1=C\\CCC(=C)/C=C/[C@@H](CC1)C(C)C,GAIBLDCXCZKKJE-RXJOXMPGSA-N,9,4.7,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,69,NA,69,NA,NA,3,4
5317750,Glycitein,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3",COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O,DXYUAIFZCFRPTH-UHFFFAOYSA-N,9,2.4,6,NA,NA,NA,NA,4,NA,NA,402,NA,NA,NA,NA,268,NA,NA,2,10
5317991,Helichrysoside,610.5,C30H26O14,"InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27-,30+/m1/s1",C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O,NBAZENYUDPJQIH-DVQXAVRRSA-N,7,2.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
5318039,Hexahydrocurcumin,374.4,C21H26O6,"InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3",COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC(=C(C=C2)O)OC)O)O,RSAHICAPUYTWHW-UHFFFAOYSA-N,7,2.7,2,NA,NA,NA,NA,1,NA,NA,161,NA,NA,NA,NA,80,NA,NA,2,3
5318041,"2-(3,4-Dihydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one",374.3,C19H18O8,"InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3",COC1=C(C(=C(C2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)OC)OC,ZDLYNMZEAFURQY-UHFFFAOYSA-N,8,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5318267,Calycosin 7-O-glucoside,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1",COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,WACBUPFEGWUGPB-MIUGBVLSSA-N,9,0.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5318302,"[(3S,6Ar,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23?,24?,25?,26-,29+,30-,31?,32+/m0/s1",CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C,UMRPOGLIBDXFNK-CSYJUOPISA-N,3,9.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
5318318,"Glycine, N-(3-hydroxyphenyl)-",167.16,C8H9NO3,"InChI=1S/C8H9NO3/c10-7-3-1-2-6(4-7)9-5-8(11)12/h1-4,9-10H,5H2,(H,11,12)",C1=CC(=CC(=C1)O)NCC(=O)O,SDQUDWYMWXUWPV-UHFFFAOYSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5318321,3-(3-Hydroxyphenyl)-2-oxopropanoic acid,180.16,C9H8O4,"InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)",C1=CC(=CC(=C1)O)CC(=O)C(=O)O,PNYWALDMLUDDTA-UHFFFAOYSA-N,4,0.7,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,93,NA,93,NA,93,3,3
5318349,Hydroxytanshinone,310.3,C19H18O4,"InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12,20H,6-7H2,1-3H3",CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O,UPCWCCRFMPIOAP-UHFFFAOYSA-N,6,2.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5318372,"1-Hydroxy-2,3,5-trimethoxyxanthen-9-one",302.28,C16H14O6,"InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3",COC1=CC=CC2=C1OC3=CC(=C(C(=C3C2=O)O)OC)OC,FFVKXGZKJBHJMS-UHFFFAOYSA-N,5,3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,1,1
5318385,"[(4S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate",303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15+,16?/m1/s1",CN1C2CC(CC1C3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-QSMFRAKJSA-N,0,0.9,2,2,NA,1,NA,NA,NA,NA,153,153,NA,76,NA,NA,NA,NA,3,5
5318386,(2S)-3-Hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester,289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14?,15?,16-/m1/s1",CN1[C@@H]2CCC1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3,RKUNBYITZUJHSG-PRLABOORSA-N,9,1.8,NA,2,NA,2,NA,1,1,NA,NA,138,NA,138,NA,69,69,NA,4,6
5318457,Ginnalin A,468.4,C20H20O13,"InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1",C1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O,IGKWMHUOBKCUQU-LTCOOKNTSA-N,8,-0.3,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,NA,NA,2,2
5318516,Pellitorine,223.35,C14H25NO,"InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+",CCCCC/C=C/C=C/C(=O)NCC(C)C,MAGQQZHFHJDIRE-BNFZFUHLSA-N,10,4.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5318517,Andrographolide,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1",C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\\[C@@H](COC3=O)O)(C)CO)O,BOJKULTULYSRAS-OTESTREVSA-N,13,2.2,22,1,NA,8,NA,29,1,NA,1249,57,NA,454,NA,1646,57,NA,5,61
5318565,Isofraxidin,222.19,C11H10O5,"InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3",COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)O,HOEVRHHMDJKUMZ-UHFFFAOYSA-N,7,1.5,1,NA,NA,NA,NA,3,NA,NA,74,NA,NA,NA,NA,223,NA,NA,2,4
5318569,Isoginkgetin,566.5,C32H22O10,"InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC,HUOOMAOYXQFIDQ-UHFFFAOYSA-N,9,5.7,4,1,NA,1,NA,1,NA,NA,317,79,NA,79,NA,79,NA,NA,4,7
5318591,Isoliquiritin,418.4,C21H22O9,"InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,YNWXJFQOCHMPCK-LXGDFETPSA-N,8,1.7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
5318635,"(E)-6,10-Dimethyl-9-methylene-5-undecen-2-one",208.34,C14H24O,"InChI=1S/C14H24O/c1-11(2)13(4)10-9-12(3)7-6-8-14(5)15/h7,11H,4,6,8-10H2,1-3,5H3/b12-7+",CC(C)C(=C)CC/C(=C/CCC(=O)C)/C,GVHYGHSXSIDTDI-KPKJPENVSA-N,6,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5318650,Isorhapontigenin,258.269,C15H14O4,"InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+",COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O,ANNNBEZJTNCXHY-NSCUHMNNSA-N,8,3.2,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
5318653,"Methyl (Z)-2-[(6'R,7'S)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate",384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15-,19?,22?/m0/s1",CC[C@H]1CN2CCC3(C2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-MFQWOJHHSA-N,5,2.3,14,3,NA,6,NA,8,NA,NA,997,214,NA,427,NA,569,NA,NA,4,31
5318717,Juglanin,418.3,C20H18O10,"InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O,POQICXMTUPVZMX-UXYNSRGZSA-N,7,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
5318767,Nicotiflorin,594.5,C27H30O15,"InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O,RTATXGUCZHCSNG-QHWHWDPRSA-N,8,-0.9,2,NA,NA,4,NA,1,NA,NA,138,NA,NA,275,NA,69,NA,NA,3,7
5318820,Koaburaside,332.3,C14H20O9,"InChI=1S/C14H20O9/c1-20-7-3-6(4-8(21-2)10(7)16)22-14-13(19)12(18)11(17)9(5-15)23-14/h3-4,9,11-19H,5H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1",COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,SWHCKWOYUSDWOF-RGCYKPLRSA-N,7,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5318846,"15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3",CN1CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C,VTLYEMHGPMGUOT-UHFFFAOYSA-N,4,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
5318865,Kukoamine A,530.7,C28H42N4O6,"InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38)",C1=CC(=C(C=C1CCC(=O)NCCCNCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O,IOLDDENZPBFBHV-UHFFFAOYSA-N,8,1.8,1,NA,NA,2,NA,NA,NA,NA,85,NA,NA,171,NA,NA,NA,NA,2,3
5318880,Kuraridinol,456.5,C26H32O7,"InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+",CC(=C)C(CCC(C)(C)O)CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O,YXLKVASXUULQJH-VQHVLOKHSA-N,5,5.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5318916,"(1R,3As)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14?,15-/m1/s1",CC(C)C1=CC2[C@H](CC[C@@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-GIJJTGMTSA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
5318980,Icaritin,368.4,C21H20O6,"InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C,TUUXBSASAQJECY-UHFFFAOYSA-N,9,4.8,5,NA,NA,1,NA,1,NA,NA,334,NA,NA,67,NA,67,NA,NA,3,7
5318997,Icariin,676.7,C33H40O15,"InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O,TZJALUIVHRYQQB-XLRXWWTNSA-N,11,1.7,50,3,1,8,NA,26,2,NA,2910,175,58,466,NA,1513,116,NA,6,90
5318998,Licochalcone a,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+",CC(C)(C=C)C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O,KAZSKMJFUPEHHW-DHZHZOJOSA-N,12,4.9,3,NA,1,2,NA,4,NA,NA,196,NA,65,131,NA,261,NA,NA,4,10
5318999,Licochalcone B,286.28,C16H14O5,"InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+",COC1=C(C=CC(=C1O)O)/C=C/C(=O)C2=CC=C(C=C2)O,DRDRYGIIYOPBBZ-XBXARRHUSA-N,10,2.6,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
5319022,Ligustilide,190.24,C12H14O2,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-",CCC/C=C\\1/C2=C(C=CCC2)C(=O)O1,IQVQXVFMNOFTMU-FLIBITNWSA-N,9,2.7,9,4,NA,2,NA,7,NA,NA,599,266,NA,133,NA,466,NA,NA,4,22
5319116,Luteolin-4'-o-glucoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,UHNXUSWGOJMEFO-QNDFHXLGSA-N,6,0.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5319146,Rolliniastatin-2,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30?,31-,32+,33+,34+,35+,36+/m0/s1",CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC(CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-OKFJYEHJSA-N,8,9.7,NA,1,NA,NA,NA,1,1,NA,NA,89,NA,NA,NA,89,89,NA,3,3
5319205,Annotinine,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8-,9-,10-,11-,12-,13-,15+,16+/m1/s1",C[C@@H]1C[C@@]23[C@]14[C@@H]5C[C@H]([C@H]2CCCN3C[C@@H]6[C@H]4O6)OC5=O,MVITYUVPZPGMRM-LZPZFNHJSA-N,4,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5319425,"(1S,2S,9S,10R)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one",248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1",C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C(=O)N4[C@H]3CCCC4,YQMWQSMYVPLYDI-XDQVBPFNSA-N,3,1.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
5319484,Apigenin 7-glucuronide,446.4,C21H18O11,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,JBFOLLJCGUCDQP-ZFORQUDYSA-N,7,0.2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
5319485,3'-Methoxypuerarin,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-30-14-6-9(2-4-12(14)24)11-8-31-21-10(17(11)26)3-5-13(25)16(21)22-20(29)19(28)18(27)15(7-23)32-22/h2-6,8,15,18-20,22-25,27-29H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1",COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,HQQUZVFMUSCUJS-PGPONNFDSA-N,5,0,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
5319603,"11-Eicosenoic acid, methyl ester",324.5,C21H40O2,"InChI=1S/C21H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11H,3-9,12-20H2,1-2H3/b11-10+",CCCCCCCC/C=C/CCCCCCCCCC(=O)OC,RBKMRGOHCLRTLZ-ZHACJKMWSA-N,5,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5319688,2'-O-Methylisoliquiritigenin,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+",COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O,PACBGANPVNHGNP-RUDMXATFSA-N,10,3,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
5319693,Methyl {3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate,224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-",CC/C=C\\CC1C(CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-PLNGDYQASA-N,11,1.9,8,NA,NA,3,NA,6,2,NA,455,NA,NA,170,NA,341,114,NA,4,19
5319853,"(2R,2S)-Eriodictyol 7-O-beta-D-glucoside",450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21-/m1/s1",C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-RGHIGTIISA-N,5,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
5319879,2-Monoolein,356.5,C21H40O4,"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)CO,UPWGQKDVAURUGE-KTKRTIGZSA-N,10,6.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,1,2
5319925,Cudraflavone B,420.5,C25H24O6,"InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3",CC(=CCC1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C,XIWCDUHPYMOFIL-UHFFFAOYSA-N,7,5.5,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
5319933,Mulberrofuran Q,592.5,C34H24O10,"InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3",CC12CC(C3=C(O1)C=C(C=C3)O)C45C(C2=O)C6=C(C=C(C=C6OC4(O5)C7=C(C=C(C=C7)O)O)C8=CC9=C(O8)C=C(C=C9)O)O,MSVXRBNAPJJEDX-UHFFFAOYSA-N,4,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5319978,Myricanol,358.4,C21H26O5,"InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3",COC1=C2C=C(CCCCC(CCC3=CC2=C(C=C3)O)O)C(=C1OC)O,SBGBAZQAEOWGFT-UHFFFAOYSA-N,6,4.1,3,NA,NA,NA,NA,4,NA,NA,244,NA,NA,NA,NA,325,NA,NA,2,7
5320053,Neobavaisoflavone,322.4,C20H18O4,"InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3",CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C,OBGPEBYHGIUFBN-UHFFFAOYSA-N,8,4.4,2,NA,NA,1,NA,1,NA,NA,154,NA,NA,77,NA,77,NA,NA,3,4
5320083,Glycyrol,366.4,C21H18O6,"InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3",CC(=CCC1=C(C2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)OC)C,LWESBHWAOZORCQ-UHFFFAOYSA-N,9,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5320128,cis-Nerolidol,222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-",CC(=CCC/C(=C\\CCC(C)(C=C)O)/C)C,FQTLCLSUCSAZDY-KAMYIIQDSA-N,12,4.6,2,NA,NA,1,NA,3,NA,NA,137,NA,NA,69,NA,206,NA,NA,3,6
5320227,Notopterol,354.4,C21H22O5,"InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+",CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C,BKIACVAZUKISOR-MKMNVTDBSA-N,7,4.5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
5320287,Ombuin,330.29,C17H14O7,"InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O,BWORNNDZQGOKBY-UHFFFAOYSA-N,9,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5320315,Oroxylin A,284.26,C16H12O5,"InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3",COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O,LKOJGSWUMISDOF-UHFFFAOYSA-N,10,2.1,1,NA,NA,NA,NA,3,NA,NA,66,NA,NA,NA,NA,198,NA,NA,2,4
5320351,Artemetin,388.4,C20H20O8,"InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3",COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC,RIGYMJVFEJNCKD-UHFFFAOYSA-N,10,3.4,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
5320420,"4,5-alpha-Epoxy-6-beta-hydroxygermacra-1(10),11(13)-dien-12-oic acid gamma-lactone",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+",C/C/1=C\\CCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-WEVVVXLNSA-N,7,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
5320438,Pectolinarigenin,314.29,C17H14O6,"InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O,GPQLHGCIAUEJQK-UHFFFAOYSA-N,11,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5320448,"3-Hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one",427.6,C27H41NO3,"InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3",CC1CC2C(C(C3(O2)CCC4C5CC(=O)C6CC(CCC6(C5CC4=C3C)C)O)C)NC1,KYELXPJVGNZIGC-UHFFFAOYSA-N,3,2.7,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,2,2
5320547,"(Z)-3,7,11,15-Tetramethylhexadec-2-en-1-ol",296.5,C20H40O,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15-",CC(C)CCCC(C)CCCC(C)CCC/C(=C\\CO)/C,BOTWFXYSPFMFNR-HKWRFOASSA-N,8,8.2,5,NA,NA,1,NA,2,NA,NA,314,NA,NA,63,NA,125,NA,NA,3,8
5320558,Picrasidine O,280.28,C16H12N2O3,"InChI=1S/C16H12N2O3/c1-17-8-7-10-9-5-3-4-6-11(9)18-12(10)13(17)15(21-2)14(19)16(18)20/h3-8H,1-2H3",CN1C=CC2=C3C1=C(C(=O)C(=O)N3C4=CC=CC=C24)OC,HPAUUBGCMSMJQK-UHFFFAOYSA-N,3,2.2,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
5320618,Piperanine,287.35,C17H21NO3,"InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+",C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3,QHWOFMXDKFORMO-XVNBXDOJSA-N,9,3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
5320621,Piperlonguminine,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+",CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2,WHAAPCGHVWVUEX-GGWOSOGESA-N,9,3.8,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,230,NA,77,NA,NA,2,4
5320622,(+)-Fargesin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3",COC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-UHFFFAOYSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5320646,Putraflavone,566.5,C32H22O10,"InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O,GZTVUTQZSAZUIY-UHFFFAOYSA-N,6,5.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5320686,Tiliroside,594.5,C30H26O13,"InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1",C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O,DVGGLGXQSFURLP-VWMSDXGPSA-N,9,2.5,1,NA,NA,1,NA,3,NA,NA,71,NA,NA,71,NA,214,NA,NA,3,5
5320692,Praeruptorin C,428.5,C24H28O7,"InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m1/s1",C/C=C(/C)\\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C,UFUVJROSOIXJGR-IULGZIFLSA-N,5,4.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,1,1
5320711,Procyanidin B-2,578.5,C30H26O12,"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26?,27-,28-,29-/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-ATEOAPGCSA-N,2,2.4,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
5320744,"(3S,8R,10R,12R,13R)-17-[(2R)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol",476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21?,22?,23+,24+,25?,27-,28?,29-,30-/m1/s1",CC(=CCC[C@](C)(C1CCC2([C@@H]1[C@@H](CC3[C@]2(CC(C4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-OCSNIESUSA-N,3,5.9,1,2,NA,NA,NA,4,NA,NA,69,138,NA,NA,NA,277,NA,NA,3,7
5320780,(R)-Pterosin B,218.29,C14H18O2,"InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3",CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C,SJNCSXMTBXDZQA-UHFFFAOYSA-N,6,2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5320791,cis-Pterostilbene,256.3,C16H16O3,"InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3-",COC1=CC(=CC(=C1)/C=C\\C2=CC=C(C=C2)O)OC,VLEUZFDZJKSGMX-ARJAWSKDSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5320815,Candidine,363.4,C23H13N3O2,"InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19-",C1=CC=C2C(=C1)C(=O)/C(=C/3\\C4=CC=CC=C4N5C3=NC6=CC=CC=C6C5=O)/N2,DXENDDMPDZMHSQ-VXPUYCOJSA-N,6,3.7,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
5320844,Spiraeoside,464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,OIUBYZLTFSLSBY-HMGRVEAOSA-N,10,0.4,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
5320954,Rhapontigenin,258.269,C15H14O4,"InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+",COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O)O,PHMHDRYYFAYWEG-NSCUHMNNSA-N,7,3.1,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
5321003,Rotundone,218.33,C15H22O,"InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16/h10-12H,1,5-8H2,2-4H3/t10-,11-,12+/m0/s1",C[C@H]1CC[C@H](CC2=C1C(=O)C[C@@H]2C)C(=C)C,NUWMTBMCSQWPDG-SDDRHHMPSA-N,4,3.7,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
5321010,Oridonin,364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-XKCURVIJSA-N,9,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,122,NA,NA,4,11
5321018,Atractylenolide I,230.3,C15H18O2,"InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h8,12H,1,4-7H2,2-3H3/t12-,15+/m0/s1",CC1=C2C[C@H]3C(=C)CCC[C@@]3(C=C2OC1=O)C,ZTVSGQPHMUYCRS-SWLSCSKDSA-N,6,3,1,NA,NA,2,NA,1,NA,NA,73,NA,NA,145,NA,73,NA,NA,3,4
5321047,Atractylodin,182.22,C13H10O,"InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+",C/C=C/C#CC#C/C=C/C1=CC=CO1,GRBKWAXRYIITKG-QFMFQGICSA-N,5,3.5,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
5321175,"(9-Hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) (E)-2-methylbut-2-enoate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+",C/C=C(\\C)/C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC,BKGUPIVDQHHVMV-NTEUORMPSA-N,4,4.6,2,NA,NA,NA,NA,2,NA,NA,179,NA,NA,NA,NA,179,NA,NA,2,4
5321293,Shyobunone,220.35,C15H24O,"InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12-,13+,15+/m0/s1",CC(C)[C@@H]1CC[C@@]([C@@H](C1=O)C(=C)C)(C)C=C,GWHRSRIPLDHJHR-GZBFAFLISA-N,5,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5321311,CID 5321311,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18-,20+,22+,23-,25-/m1/s1",COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-BHOVNBGZSA-N,4,0.8,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,NA,NA,NA,2,3
5321317,Sinactine,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3",COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)OC,UWEHVAXMSWXKRW-UHFFFAOYSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5321487,Squamosamide,465.5,C26H27NO7,"InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12+",COC1=CC(=CC(=C1O)OC)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O,VEUGFVRUMOLGFJ-UDWIEESQSA-N,6,4.1,7,2,NA,16,NA,7,2,NA,546,156,NA,1249,NA,546,156,NA,5,34
5321780,Sekisanolin,331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16+,17+,18-/m1/s1",CN1C[C@@]2([C@]3([C@@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,YLWAQARRNQVEHD-PBZHRCKQSA-N,5,1,2,NA,NA,NA,NA,1,NA,NA,162,NA,NA,NA,NA,81,NA,NA,2,3
5321800,Bavachromene,322.4,C20H18O4,"InChI=1S/C20H18O4/c1-20(2)10-9-14-11-16(18(23)12-19(14)24-20)17(22)8-5-13-3-6-15(21)7-4-13/h3-12,21,23H,1-2H3/b8-5+",CC1(C=CC2=CC(=C(C=C2O1)O)C(=O)/C=C/C3=CC=C(C=C3)O)C,LYPURLGLYLCBSU-VMPITWQZSA-N,6,4.5,2,NA,NA,1,NA,2,NA,NA,186,NA,NA,93,NA,186,NA,NA,3,5
5321884,"(2S,3R,4S,5S,6R)-2-[2,4-Dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",406.4,C20H22O9,"InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2/b4-1+/t15-,16-,17+,18-,20+/m1/s1",C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,JAYVHSBYKLLDJC-DSNJPTTOSA-N,6,1,20,1,NA,15,NA,15,NA,NA,1382,69,NA,1037,NA,1037,NA,NA,4,51
5321980,Toralactone,272.25,C15H12O5,"InChI=1S/C15H12O5/c1-7-3-8-4-9-5-10(19-2)6-11(16)12(9)14(17)13(8)15(18)20-7/h3-6,16-17H,1-2H3",CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC,WEHXAEGTVPWKDY-UHFFFAOYSA-N,5,3.3,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
5322012,Grossamide,624.7,C36H36N2O8,"InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+",COC1=CC(=CC2=C1OC(C2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O,DROXVBRNXCRUHP-VGOFMYFVSA-N,7,4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
5322038,"1,2,3-Tri-O-galloyl-beta-D-glucose",636.5,C27H24O18,"InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O,MACFXELYCBWKGT-VFTFQOQOSA-N,2,0.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5322064,"5,7,2'-Trihydroxyflavone",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H",C1=CC=C(C(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,OFYPDAKTVZXXPC-UHFFFAOYSA-N,9,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5322065,"7,3',4'-Trihydroxyflavone",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H",C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O)O,PVFGJHYLIHMCQD-UHFFFAOYSA-N,11,2.9,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
5322076,"5,7,2'-Trihydroxy-6-methoxyflavone",300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3",COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3O)O,VHNWVABJHPRFGC-UHFFFAOYSA-N,6,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5322095,Trilinolein,879.4,C57H98O6,"InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,HBOQXIRUPVQLKX-BBWANDEASA-N,10,20.3,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,2,2
5324104,Picrasidine L,250.25,C15H10N2O2,"InChI=1S/C15H10N2O2/c1-16-7-6-10-9-4-2-3-5-11(9)17-14(10)12(16)8-13(18)15(17)19/h2-8H,1H3",CN1C=CC2=C3C1=CC(=O)C(=O)N3C4=CC=CC=C24,YIFMSNBQADOPBX-UHFFFAOYSA-N,5,2,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
5324346,Fluvoxamine,318.33,C15H21F3N2O2,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+",COCCCC/C(=N\\OCCN)/C1=CC=C(C=C1)C(F)(F)F,CJOFXWAVKWHTFT-XSFVSMFZSA-N,14,2.6,19,22,3,17,NA,8,10,NA,978,1132,154,875,NA,412,515,NA,6,79
5324377,Strictamin,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3+",C/C=C/1\\CN2CCC34C(C1CC2C3=NC5=CC=CC=C45)C(=O)OC,LITYYRLWHAQJQS-KGVSQERTSA-N,3,1.8,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
5325559,Methacryloylcation,69.08,C4H5O,"InChI=1S/C4H5O/c1-4(2)3-5/h1H2,2H3/q+1",CC(=C)C#[O+],RQYSPPDTULOONF-UHFFFAOYSA-N,1,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
5325560,2-Azidobenzoic Acid,163.13,C7H5N3O2,"InChI=1S/C7H5N3O2/c8-10-9-6-4-2-1-3-5(6)7(11)12/h1-4H,(H,11,12)",C1=CC=C(C(=C1)C(=O)O)N=[N+]=[N-],JCBWQNLTYXTHBZ-UHFFFAOYSA-N,5,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
5326018,Caulerpin,398.4,C24H18N2O4,"InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11?,16-12?,17-11+,18-12+,21-17?,22-18?",COC(=O)/C/1=C/C2=C(NC3=CC=CC=C23)/C(=C\\C4=C1NC5=CC=CC=C45)/C(=O)OC,PVWALMHWUOWPPA-RPLHEXBESA-N,7,4.3,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
5326150,Nostocarboline,217.67,C12H10ClN2,"InChI=1S/C12H9ClN2/c1-15-5-4-9-10-6-8(13)2-3-11(10)14-12(9)7-15/h2-7H,1H3/p+1",C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl,RGQUDRQSJYJYAQ-UHFFFAOYSA-O,5,3.1,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
5326566,Lumichrome,242.23,C12H10N4O2,"InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)",CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3,ZJTJUVIJVLLGSP-UHFFFAOYSA-N,12,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,1,1
5326877,"[[(3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11?,14-,15-,16+,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OCC1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-ATOKFDDASA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
5326976,"4,5,6,7-Tetrabromo-N,N-dimethyl-1H-benzimidazol-2-amine",476.79,C9H7Br4N3,"InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)",CN(C)C1=NC2=C(N1)C(=C(C(=C2Br)Br)Br)Br,SLPJGDQJLTYWCI-UHFFFAOYSA-N,9,4.7,NA,NA,1,NA,NA,3,NA,NA,NA,NA,74,NA,NA,223,NA,NA,2,4
5327006,"2,3-Dihydroxy-3-phosphonopropanoic acid",186.06,C3H7O7P,"InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)O)OP(=O)(O)O,OSJPPGNTCRNQQC-REOHCLBHSA-N,4,-2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
5327038,Monogalactosyl-diacylglycerol,689,C38H72O10,"InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)COC(=O)CCCCCCCCCCCC,FIJGNIAJTZSERN-DQQGJSMTSA-N,5,10.8,2,1,NA,NA,NA,NA,NA,NA,133,67,NA,NA,NA,NA,NA,NA,2,3
5327044,"6,7-Dimethyl-3-[(methyl{2-[methyl({1-[3-(trifluoromethyl)phenyl]-1H-indol-3-YL}methyl)amino]ethyl}amino)methyl]-4H-chromen-4-one",547.6,C32H32F3N3O2,"InChI=1S/C32H32F3N3O2/c1-21-14-28-30(15-22(21)2)40-20-24(31(28)39)18-37(4)13-12-36(3)17-23-19-38(29-11-6-5-10-27(23)29)26-9-7-8-25(16-26)32(33,34)35/h5-11,14-16,19-20H,12-13,17-18H2,1-4H3",CC1=CC2=C(C=C1C)OC=C(C2=O)CN(C)CCN(C)CC3=CN(C4=CC=CC=C43)C5=CC=CC(=C5)C(F)(F)F,JZNXLPPJRFFECJ-UHFFFAOYSA-N,8,6.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,1,2
5328760,Tyrphostin AG 538,297.26,C16H11NO5,"InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+",C1=CC(=C(C=C1/C=C(\\C#N)/C(=O)C2=CC(=C(C=C2)O)O)O)O,CANOJKGQDCJDOX-VZUCSPMQSA-N,9,2.2,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,NA,NA,NA,NA,NA,1,2
5328772,"Tyrphostin B44, (-) enantiomer",308.3,C18H16N2O3,"InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1",C[C@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N,UMGQVUWXNOJOSJ-KMHUVPDISA-N,8,2.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5328775,Tyrphostin B56,336.4,C20H20N2O3,"InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)/b17-12+",C1=CC=C(C=C1)CCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N,GWCNJMUSWLTSCW-SFQUDFHCSA-N,7,3.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,77,NA,77,77,NA,3,3
5328779,Tyrphostin B42,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+",C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N,TUCIOBMMDDOEMM-RIYZIHGNSA-N,10,2.4,12,NA,NA,3,NA,15,1,NA,655,NA,NA,164,NA,819,55,NA,4,31
5328791,alpha-Cyano-4-hydroxycinnamic acid,189.17,C10H7NO3,"InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)/b8-5+",C1=CC(=CC=C1/C=C(\\C#N)/C(=O)O)O,AFVLVVWMAFSXCK-VMPITWQZSA-N,10,1.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,135,NA,NA,1,2
5328940,Bosutinib,530.4,C26H29Cl2N5O3,"InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)",CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC,UBPYILGKFZZVDX-UHFFFAOYSA-N,14,5.4,5,2,NA,3,NA,10,2,NA,301,120,NA,181,NA,602,120,NA,5,22
5329098,Semaxanib,238.28,C15H14N2O,"InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-",CC1=CC(=C(N1)/C=C\\2/C3=CC=CC=C3NC2=O)C,WUWDLXZGHZSWQZ-WQLSENKSSA-N,11,2.5,3,1,NA,1,NA,4,NA,NA,178,59,NA,59,NA,237,NA,NA,4,9
5329099,Orantinib,310.3,C18H18N2O3,"InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-",CC1=C(NC(=C1CCC(=O)O)C)/C=C\\2/C3=CC=CC=C3NC2=O,NHFDRBXTEDBWCZ-ZROIWOOFSA-N,11,2.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
5329102,Sunitinib,398.5,C22H27FN4O2,"InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-",CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C,WINHZLLDWRZWRT-ATVHPVEESA-N,15,2.6,4,NA,NA,4,NA,9,NA,NA,179,NA,NA,179,NA,403,NA,NA,3,17
5330286,Palbociclib,447.5,C24H29N7O2,"InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)",CC1=C(C(=O)N(C2=NC(=NC=C12)NC3=NC=C(C=C3)N4CCNCC4)C5CCCC5)C(=O)C,AHJRHEGDXFFMBM-UHFFFAOYSA-N,14,1.8,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,NA,1,1
5331136,4-(3-Cyclopentoxy-4-[11C]methoxy-phenyl)pyrrolidin-2-one,274.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/i1-1",[11CH3]OC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3,HJORMJIFDVBMOB-BJUDXGSMSA-N,2,2.2,NA,1,NA,2,NA,NA,NA,NA,NA,86,NA,172,NA,NA,NA,NA,2,3
5331325,Gsk 4716,282.34,C17H18N2O2,"InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+",CC(C)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=C(C=C2)O,IKPPIUNQWSRCOZ-WOJGMQOQSA-N,9,3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
5335621,Pyr-41,371.3,C17H13N3O7,"InChI=1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-",CCOC(=O)C1=CC=C(C=C1)N2C(=O)/C(=C\\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2,ARGIPZKQJGFSGQ-LCYFTJDESA-N,8,2.3,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,151,NA,NA,2,3
5337757,7-Hydroxycoumarin-3-carboxylic acid,206.15,C10H6O5,"InChI=1S/C10H6O5/c11-6-2-1-5-3-7(9(12)13)10(14)15-8(5)4-6/h1-4,11H,(H,12,13)",C1=CC2=C(C=C1O)OC(=O)C(=C2)C(=O)O,LKLWLDOUZJEHDY-UHFFFAOYSA-N,6,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
5337997,Nifuroxazide,275.22,C12H9N3O5,"InChI=1S/C12H9N3O5/c16-9-3-1-8(2-4-9)12(17)14-13-7-10-5-6-11(20-10)15(18)19/h1-7,16H,(H,14,17)/b13-7+",C1=CC(=CC=C1C(=O)N/N=C/C2=CC=C(O2)[N+](=O)[O-])O,YCWSUKQGVSGXJO-NTUHNPAUSA-N,11,2.1,2,NA,NA,1,NA,NA,NA,NA,137,NA,NA,69,NA,NA,NA,NA,2,3
5342002,1-(4-Chlorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one,285.8,C17H16ClNO,"InChI=1S/C17H16ClNO/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,1-2H3/b12-5+",CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl,WUXTYVHXWDGPIQ-LFYBBSHMSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5342077,Leukadherin-1,421.5,C22H15NO4S2,"InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-",C1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC=C(O3)C4=CC=C(C=C4)C(=O)O)/SC2=S,AEZGRQSLKVNPCI-UNOMPAQXSA-N,6,4.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,84,NA,84,84,NA,3,3
5351154,Mitoguazone,184.2,C5H12N8,"InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+",C/C(=N\\N=C(N)N)/C=N/N=C(N)N,MXWHMTNPTTVWDM-NXOFHUPFSA-N,10,-2.2,2,NA,NA,NA,NA,NA,NA,NA,135,NA,NA,NA,NA,NA,NA,NA,1,2
5351204,Cyanein,280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15-/m0/s1",C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@H](/C=C/C(=O)O1)O)O,KQNZDYYTLMIZCT-PNFJWZTBSA-N,9,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1714,54,NA,4,90
5351257,5-Methoxysterigmatocystin,354.3,C19H14O7,"InChI=1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m0/s1",COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC,VVRUNWFPOWIBDY-WPCRTTGESA-N,6,3.3,NA,NA,NA,1,NA,3,1,NA,NA,NA,NA,68,NA,204,68,NA,3,5
5351343,"(7R,10S,13S,15E,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",709.7,C36H45BrN4O6,"InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30?,31+/m0/s1",C[C@@H]\\1C[C@@H](OC(=O)CC(NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,GQWYWHOHRVVHAP-QTBJDIKVSA-N,4,5.6,5,2,NA,1,NA,4,1,NA,330,132,NA,66,NA,264,66,NA,5,13
5351344,Combretastatin A4,316.3,C18H20O5,"InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-",COC1=C(C=C(C=C1)/C=C\\C2=CC(=C(C(=C2)OC)OC)OC)O,HVXBOLULGPECHP-WAYWQWQTSA-N,11,3.7,2,NA,NA,NA,NA,1,NA,NA,117,NA,NA,NA,NA,58,NA,NA,2,3
5351363,"(3E,5E)-3,5-Bis[(4-methylphenyl)methylidene]piperidin-4-one",303.4,C21H21NO,"InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3/b19-11+,20-12+",CC1=CC=C(C=C1)/C=C\\2/C(=O)/C(=C/C3=CC=C(C=C3)C)/CNC2,PKCYYPHSCUSQDK-AYKLPDECSA-N,6,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5351457,Filipin,654.8,C35H58O11,"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9-,15-13+,23-14-",CCCCCC(C1C(CC(CC(CC(CC(CC(CC(/C(=C\\C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O,IMQSIXYSKPIGPD-JUDYZCJOSA-N,7,3.2,12,17,NA,2,NA,38,1,NA,692,981,NA,115,NA,2192,58,NA,5,70
5351463,Naringoside,580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16-,18?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-NPDMSNFISA-N,8,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
5351498,"2-[2-[2-[6-[(3S,4R,5'R,7S,8R,9S,13S,15R,16R)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21?,22?,23?,24-,25?,26-,27?,28?,29?,30?,31+,32?,33?,34?,35?,36?,37+,38?,39?,40?,41?,42?,43?,44?,45-,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56?/m1/s1",C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)[C@H](C4[C@@]3(CCC5C4CCC6[C@@]5(C[C@H]([C@@H](C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-WZERKDKXSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
5351501,Himbafcine,345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+",CC1CCCC(N1C)/C=C/C2C3CCCCC3CC4C2C(OC4=O)C,FMPNFDSPHNUFOS-VAWYXSNFSA-N,8,5,5,NA,NA,NA,NA,1,1,NA,371,NA,NA,NA,NA,74,74,NA,3,7
5351516,Ergosterol peroxide,428.6,C28H44O3,"InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C,VXOZCESVZIRHCJ-KGHQQZOUSA-N,7,6.7,2,NA,NA,NA,NA,2,NA,NA,140,NA,NA,NA,NA,140,NA,NA,2,4
5351525,"[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22?,24-,25?,26?,27?,28?,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39-,40?,41?,42?,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-NNUNPJGWSA-N,5,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
5351533,Cevadene,591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+",C/C=C(\\C)/C(=O)OC1CCC2(C3C1(OC24CC5(C6CN7CC(CCC7C(C6(C(CC5(C4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-NGYBGAFCSA-N,4,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,133,66,NA,3,4
5351546,(2S)-2-Amino-3-methylpentanoic acid,131.17,C6H13NO2,"InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4?,5-/m0/s1",CCC(C)[C@@H](C(=O)O)N,AGPKZVBTJJNPAG-AKGZTFGVSA-N,4,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5351560,Toyomycin,1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23?,24?,25?,26?,27?,32+,33?,35?,36?,37?,38?,39?,40?,41?,42?,46+,47?,48?,52?,53?,54+,55+,56?,57?/m1/s1",CC1C(C(CC(O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-MNGCYDFMSA-N,8,2.3,2,NA,1,NA,NA,NA,NA,NA,127,NA,63,NA,NA,NA,NA,NA,2,3
5351579,"18,19-Dihydrocorynantheine",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17-,20-/m0/s1",CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=CC=CC=C34,NMLUOJBSAYAYEM-CPHCKLLXSA-N,6,3.4,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
5351896,3-Hexenedioic acid,144.12,C6H8O4,"InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+",C(/C=C/CC(=O)O)C(=O)O,YHGNXQAFNHCBTK-OWOJBTEDSA-N,9,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5352062,Romidepsin,540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1",C/C=C\\1/C(=O)N[C@H](C(=O)O[C@H]\\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-GCCNXGTGSA-N,14,2.2,4,NA,1,NA,NA,6,NA,NA,224,NA,56,NA,NA,335,NA,NA,3,11
5352070,"[(1R,4S,5Br,11aS,13S,13aS,13bS)-1-acetyloxy-13-hydroxy-5b,8,8,11a,13a-pentamethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate",488.7,C29H44O6,"InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20?,21?,22?,23-,24-,25+,27-,28+,29+/m0/s1",CC(=O)O[C@H]1CC2[C@@]3(CCC4[C@@](C3C[C@@H]([C@@]2([C@H]5C1=CO[C@@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C,VYIQDOVNWPEWRJ-KBNDUUKASA-N,4,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
5352082,Stellettin B,462.6,C30H38O4,"InChI=1S/C30H38O4/c1-18(22-12-11-20(3)27(33)34-22)9-8-10-19(2)26-21(31)17-24-29(6)16-14-25(32)28(4,5)23(29)13-15-30(24,26)7/h8-12,23-24H,13-17H2,1-7H3/b10-8+,18-9+,26-19+/t23-,24-,29-,30-/m0/s1",CC1=CC=C(OC1=O)/C(=C/C=C/C(=C/2\\C(=O)C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)/C)/C,CXOJYPVZDPNKAI-PNAQCZNYSA-N,7,7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
5352090,Guttiferone A,602.8,C38H50O6,"InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-41H,10,14,18-20,22H2,1-9H3/b32-31+/t28-,36+,37-,38+/m0/s1",CC(=CCC[C@@]1([C@H](C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@@]1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C,SHBMQWRFQJLYJU-UGUZKGPTSA-N,6,10.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
5352135,(E)-4-Hydroxytamoxifen,387.5,C26H29NO2,"InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25+",CC/C(=C(/C1=CC=C(C=C1)O)\\C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3,TXUZVZSFRXZGTL-OCEACIFDSA-N,12,6.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
5352429,"trans-4,5-Epoxy-(E)-2-decenal",168.23,C10H16O2,"InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+",CCCCCC1C(O1)/C=C/C=O,HIOMEXREAUSUBP-FNORWQNLSA-N,10,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5352470,Humulene epoxide,220.35,C15H24O,"InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+",C/C/1=C\\CCC2(C(O2)CC(/C=C/C1)(C)C)C,RKQDKXOBRXTSFS-PIHCAMFYSA-N,2,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5352621,"1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine",277.4,C20H23N,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4+",C/C=C/1\\C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3,AJRJPORIQGYFMT-RMOCHZDMSA-N,6,5.2,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
5352624,Sulindac sulfide,340.4,C20H17FO2S,"InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-",CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O,LFWHFZJPXXOYNR-MFOYZWKCSA-N,12,4.8,24,NA,NA,1,NA,2,NA,1,1545,NA,NA,64,NA,129,NA,64,4,28
5352819,"(Z)-4-Octen-1-yl, acetate",170.25,C10H18O2,"InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h5-6H,3-4,7-9H2,1-2H3/b6-5-",CCC/C=C\\CCCOC(=O)C,ZYTLHCDDGYHKDO-WAYWQWQTSA-N,4,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5352899,3-Butylidenephthalide,188.22,C12H12O2,"InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+",CCC/C=C/1\\C2=CC=CC=C2C(=O)O1,WMBOCUXXNSOQHM-DHZHZOJOSA-N,12,3.2,3,NA,NA,1,NA,1,NA,NA,229,NA,NA,76,NA,76,NA,NA,3,5
5353001,Spilanthol,221.34,C14H23NO,"InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+",C/C=C/C=C\\CC/C=C/C(=O)NCC(C)C,BXOCHUWSGYYSFW-HVWOQQCMSA-N,9,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5353273,"12-Hydroperoxy-5,8,10,14-eicosatetraenoic acid",336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7+,11-8+,13-10+,17-14+",CCCCC/C=C/CC(/C=C/C=C/C/C=C/CCCC(=O)O)OO,ZIOZYRSDNLNNNJ-GIZKKEBHSA-N,5,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5353275,"13-Hydroperoxy-9,11-octadecadienoic acid",312.4,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7+,15-12+",CCCCCC(/C=C/C=C/CCCCCCCC(=O)O)OO,JDSRHVWSAMTSSN-KDFHGORWSA-N,5,5.4,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
5353279,"14,15-Epoxyeicosatrienoic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4+,9-7+,13-10+",CCCCCC1C(O1)C/C=C/C/C=C/C/C=C/CCCC(=O)O,JBSCUHKPLGKXKH-JFGLUDJCSA-N,8,5.3,1,1,NA,3,NA,2,NA,NA,74,74,NA,222,NA,148,NA,NA,4,7
5353325,Dedrogyl,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+",CC(CCCC(C)(C)O)C1CCC\\2C1(CCC/C2=C\\C=C\\3/CC(CCC3=C)O)C,JWUBBDSIWDLEOM-XHQRYOPUSA-N,6,6.2,8,7,NA,4,NA,6,NA,NA,435,380,NA,217,NA,326,NA,NA,4,25
5353348,5-Hydroxyeicosatetraenoic acid,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6+,10-9+,13-12+,16-14+",CCCCC/C=C/C/C=C/C/C=C/C=C/C(CCCC(=O)O)O,KGIJOOYOSFUGPC-SSTLJLGOSA-N,5,5.2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
5353365,8-(3-Chlorostyryl)caffeine,330.77,C16H15ClN4O2,"InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl,WBWFIUAVMCNYPG-BQYQJAHWSA-N,8,2.5,1,NA,1,10,NA,4,3,NA,72,NA,72,721,NA,288,216,NA,5,19
5353376,N-(p-Amylcinnamoyl)anthranilic acid,337.4,C21H23NO3,"InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+",CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O,GAMRBCZMOOMBSQ-CCEZHUSRSA-N,9,6.4,2,NA,NA,3,NA,5,NA,NA,152,NA,NA,227,NA,379,NA,NA,3,10
5353395,[(Z)-(2-Methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate,190.27,C7H14N2O2S,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5-",CC(C)(/C=N\\OC(=O)NC)SC,QGLZXHRNAYXIBU-UITAMQMPSA-N,12,1.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
5353429,"(3E,5Z,11Z,13Z)-16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12-,20-13-,21-16-,29-17+",CC1C/C(=C\\C=C/C(C(OC(=O)/C(=C\\C(=C/C(C1O)C)\\C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-CZKXVHHASA-N,5,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
5353431,(E)-3-Tosylacrylonitrile,207.25,C10H9NO2S,"InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+",CC1=CC=C(C=C1)S(=O)(=O)/C=C/C#N,DOEWDSDBFRHVAP-KRXBUXKQSA-N,9,1.4,14,1,1,6,NA,24,NA,NA,784,56,56,336,NA,1345,NA,NA,5,46
5353432,(E)-3-(4-Tert-butylphenylsulfonyl)acrylonitrile,249.33,C13H15NO2S,"InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+",CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N,VHKZGNPOHPFPER-ONNFQVAWSA-N,9,2.7,4,NA,NA,NA,NA,3,NA,NA,263,NA,NA,NA,NA,197,NA,NA,2,7
5353439,Biliverdine,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-",CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-YKSNQIBWSA-N,7,2.5,54,4,4,27,NA,66,2,NA,2976,220,220,1488,NA,3638,110,NA,6,157
5353446,"1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent(f)oxacyclotridecin-4-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4-,8-7-",CC1CCC/C=C\\C2CC(CC2C(/C=C\\C(=O)O1)O)O,KQNZDYYTLMIZCT-MOIRPGTBSA-N,9,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
5353454,"(E)-N-(3-(3-(4-Fluorophenoxy)phenyl)-1-(R,S)-methylprop-2-enyl)-N-hydroxyurea",316.33,C17H17FN2O3,"InChI=1S/C17H17FN2O3/c1-12(20(22)17(19)21)5-6-13-3-2-4-16(11-13)23-15-9-7-14(18)8-10-15/h2-12,22H,1H3,(H2,19,21)/b6-5+",CC(/C=C/C1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O,UAIYNMRLUHHRMF-AATRIKPKSA-N,8,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5353466,"1alpha,25-Dihydroxycholecalciferol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+",CC(CCCC(C)(C)O)C1CCC\\2C1(CCC/C2=C\\C=C\\3/CC(CC(C3=C)O)O)C,GMRQFYUYWCNGIN-CLVAPQHMSA-N,1,5.1,12,1,NA,6,NA,10,NA,NA,630,52,NA,315,NA,525,NA,NA,4,29
5353492,"1-[(7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl]-1-methylpyrrolidinium",481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-",C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-FMCGGJTJSA-O,2,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
5353536,"7-Nitro-2,3-Dioxo-2,3-Dihydroquinoxaline-6-Carbonitrile",230.14,C9H2N4O4,InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,C1=C(C(=CC2=C1N=C(C(=N2)[O])[O])[N+](=O)[O-])C#N,IAWXTSMHXFRLQR-UHFFFAOYSA-N,9,0.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
5353565,2-(4-Dimethylaminostyryl)-1-ethylpyridinium,253.36,C17H21N2,"InChI=1S/C17H21N2/c1-4-19-14-6-5-7-17(19)13-10-15-8-11-16(12-9-15)18(2)3/h5-14H,4H2,1-3H3/q+1",CC[N+]1=CC=CC=C1/C=C/C2=CC=C(C=C2)N(C)C,VZWMLCVBIUHDKX-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
5353584,Calcamine,398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+",CC\\1CCC(C/C1=C\\C=C\\2/CCCC3(C2CCC3C(C)/C=C/C(C)C(C)C)C)O,ILYCWAKSDCYMBB-ZJGOHBTISA-N,13,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
5353593,3-(4-Dimethylaminobenzylidenyl)-2-indolinone,264.32,C17H16N2O,"InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11+",CN(C)C1=CC=C(C=C1)/C=C/2\\C3=CC=CC=C3NC2=O,UAKWLVYMKBWHMX-RVDMUPIBSA-N,7,3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,3,3
5353609,"Methyl 2,5-dihydroxycinnamate",194.18,C10H10O4,"InChI=1S/C10H10O4/c1-14-10(13)5-2-7-6-8(11)3-4-9(7)12/h2-6,11-12H,1H3/b5-2+",COC(=O)/C=C/C1=C(C=CC(=C1)O)O,BQCNSTFWSKOWMA-GORDUTHDSA-N,10,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
5353613,Eicosapentaenoic acid ethyl ester,330.5,C22H34O2,"InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8+,12-11+,15-14+,18-17+",CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OCC,SSQPWTVBQMWLSZ-LRKAYDMASA-N,7,6.3,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
5353620,"(Z)-(-)-1,9-Heptadecadiene-4,6-diyne-3-ol",244.37,C17H24O,"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+",CCCCCCC/C=C/CC#CC#CC(C=C)O,UGJAEDFOKNAMQD-ZHACJKMWSA-N,9,5.5,3,NA,NA,NA,NA,3,NA,NA,216,NA,NA,NA,NA,216,NA,NA,2,6
5353622,Mylanta AR,337.5,C8H15N7O2S3,"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)",C1=C(N=C(S1)N=C(N)N)CSCC/C(=N\\S(=O)(=O)N)/N,XUFQPHANEAPEMJ-UHFFFAOYSA-N,13,-0.6,2,NA,NA,5,NA,2,2,NA,107,NA,NA,267,NA,107,107,NA,4,11
5353631,"[(1E,7E,9E,11E)-3,6,13-Trihydroxy-3-methyl-1-(6-oxo-2,3-dihydropyran-2-yl)trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate",430.4,C19H27O9P,"InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2+,6-4+,8-5+,12-11+",CC(/C=C/C1CC=CC(=O)O1)(C(CC(/C=C/C=C/C=C/CO)O)OP(=O)(O)O)O,ZMQRJWIYMXZORG-CVMFKEHVSA-N,8,-0.5,3,NA,NA,1,NA,1,NA,NA,221,NA,NA,74,NA,74,NA,NA,3,5
5353633,Farnesylthiotriazole,305.5,C17H27N3S,"InChI=1S/C17H27N3S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-21-17-18-13-19-20-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3,(H,18,19,20)/b15-9+,16-11+",CC(=CCC/C(=C/CC/C(=C/CSC1=NC=NN1)/C)/C)C,QFXNCKFWHATRCH-XGGJEREUSA-N,5,6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
5353635,"5-(Morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one",324.29,C13H16N4O6,"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7-",C1COCCN1CC2CN(C(=O)O2)/N=C\\C3=CC=C(O3)[N+](=O)[O-],YVQVOQKFMFRVGR-AUWJEWJLSA-N,9,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5353639,Cambogic acid,628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-",CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-XKZIYDEJSA-N,10,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
5353646,"2-[(E)-(2,6-Dichlorophenyl)methylideneamino]guanidine",231.08,C8H8Cl2N4,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4-",C1=CC(=C(C(=C1)Cl)/C=N\\N=C(N)N)Cl,WDZVGELJXXEGPV-PQMHYQBVSA-N,11,1.7,2,NA,2,1,NA,14,1,NA,126,NA,126,63,NA,881,63,NA,5,20
5353740,"2-Hydroxy-3-[6-hydroxy-5-[(Z)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one",416.5,C25H36O5,"InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7-",CC1=C(C(CCC1)(C)C)CC/C(=C\\CCC2=CCC(OC2O)C3=CC(=O)OC3O)/C,FGJIDQWRRLDGDB-APSNUPSMSA-N,5,3.5,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,NA,NA,NA,NA,NA,1,2
5353745,"(Z)-2-Carboxy-4,6-dichloroindole-3-(2'-phenyl-2'-carboxy)ene",376.2,C18H11Cl2NO4,"InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8-",C1=CC=C(C=C1)/C(=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)/C(=O)O,LPWVUDLZUVBQGP-FLIBITNWSA-N,6,4.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5353758,Lannate,162.21,C5H10N2O2S,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+",C/C(=N\\OC(=O)NC)/SC,UHXUZOCRWCRNSJ-QPJJXVBHSA-N,15,0.6,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,65,NA,195,NA,NA,2,4
5353761,"(5E,8E,11E,14E)-1-[Fluoro(methoxy)phosphoryl]icosa-5,8,11,14-tetraene",370.5,C21H36FO2P,"InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13+,17-16+",CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCP(=O)(OC)F,KWKZCGMJGHHOKJ-SHDWVJIKSA-N,2,6.9,4,NA,NA,1,NA,1,NA,1,297,NA,NA,74,NA,74,NA,74,4,7
5353772,CID 5353772,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+",CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-KFGDLTOCSA-N,8,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
5353800,Diamide,172.19,C6H12N4O2,InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+,CN(C)C(=O)/N=N/C(=O)N(C)C,VLSDXINSOMDCBK-BQYQJAHWSA-N,9,0.2,9,NA,NA,3,NA,8,1,NA,524,NA,NA,175,NA,466,58,NA,4,21
5353813,"N-[(Z)-(4a,9-Dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene)amino]benzamide",445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18-",C=CCN1CCC23C4/C(=N\\NC(=O)C5=CC=CC=C5)/CCC2(C1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-IMRQLAEWSA-N,3,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5353842,(E)-4-(4-Octadecylphenyl)-4-oxobut-2-enoic acid,428.6,C28H44O3,"InChI=1S/C28H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21-26(22-20-25)27(29)23-24-28(30)31/h19-24H,2-18H2,1H3,(H,30,31)/b24-23+",CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)C(=O)/C=C/C(=O)O,ZBESASFHIWDSCJ-WCWDXBQESA-N,5,10.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
5353844,"9,10-Deepithio-9,10-didehydroacanthifolicin",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+",CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-MDZDMXLPSA-N,12,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
5353852,Oxamflatin,342.4,C17H14N2O4S,"InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+",C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C#C/C=C/C(=O)NO,QRPSQQUYPMFERG-LFYBBSHMSA-N,8,2.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
5353853,Oxiconazole,429.1,C18H13Cl4N3O,"InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+",C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl,QRJJEGAJXVEBNE-HKOYGPOVSA-N,12,6.1,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
5353864,"4xi-Germacra-1(10),11(13)-dien-12-oic acid, 4,5-epoxy-6alpha-hydroxy-, gamma-lactone",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-",C/C/1=C/CCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-UITAMQMPSA-N,9,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
5353866,3-(5-Fluoro-3-indolyl)-2-mercapto-(Z)-2-propenoic Acid,237.25,C11H8FNO2S,"InChI=1S/C11H8FNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-5,13,16H,(H,14,15)/b10-3-",C1=CC2=C(C=C1F)C(=CN2)/C=C(/C(=O)O)\\S,HWMQHECFXSVZGN-KMKOMSMNSA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5353915,Quercetin 3-rhamnoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3",CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,OXGUCUVFOIWWQJ-UHFFFAOYSA-N,5,0.9,1,1,NA,NA,NA,NA,NA,NA,75,75,NA,NA,NA,NA,NA,NA,2,2
5353918,Monordene,364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2-,5-3-",CC1CC2C(O2)/C=C\\C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-JVLMNHKTSA-N,7,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
5353959,"2-[(11Z,13Z)-6-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14-",CC1C/C=C\\C=C/C(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-GRWVDKKHSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5353970,CID 5353970,514.6,C30H42O7,"InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+",C/C=C(\\C)/C=C/C=C/C(C(C)C(C(C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC,UZHDGDDPOPDJGM-FTFZYCPHSA-N,6,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5354004,"2,3',4,5'-Tetramethoxystilbene",300.3,C18H20O4,"InChI=1S/C18H20O4/c1-19-15-8-7-14(18(12-15)22-4)6-5-13-9-16(20-2)11-17(10-13)21-3/h5-12H,1-4H3/b6-5+",COC1=CC(=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)OC)OC,JDBCWSHYEQUBLW-AATRIKPKSA-N,10,4.1,32,13,25,56,2,27,3,2,1634,664,1276,2859,102,1378,153,102,8,160
5354031,Ubiquinone,863.3,C59H90O4,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-,53-42-",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CCC=C(C)C,ACTIUHUUMQJHFO-AMJCLVIFSA-N,7,19.4,42,14,9,96,3,128,16,2,2175,725,466,4971,155,6629,829,104,8,310
5354033,"1,4-Diamino-2,3-dicyano-1,4-bis(2-aminophenylthio)butadiene",380.5,C18H16N6S2,"InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11-,18-12+",C1=CC=C(C(=C1)N)S/C(=C(\\C#N)/C(=C(/N)\\SC2=CC=CC=C2N)/C#N)/N,DVEXZJFMOKTQEZ-MJZABRMRSA-N,8,2,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,2,3
5354040,Methyl (E)-11-(3-pentyloxiran-2-yl)undec-9-enoate,310.5,C19H34O3,"InChI=1S/C19H34O3/c1-3-4-11-14-17-18(22-17)15-12-9-7-5-6-8-10-13-16-19(20)21-2/h9,12,17-18H,3-8,10-11,13-16H2,1-2H3/b12-9+",CCCCCC1C(O1)C/C=C/CCCCCCCC(=O)OC,JTSVQVYMBXVLFI-FMIVXFBMSA-N,2,5.9,5,NA,NA,1,NA,11,NA,NA,322,NA,NA,64,NA,709,NA,NA,3,17
5354071,(2E)-1-(4-Aminophenyl)-3-phenylprop-2-en-1-one,223.27,C15H13NO,"InChI=1S/C15H13NO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H,16H2/b11-6+",C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)N,VEKSFLTVXIEEAX-IZZDOVSWSA-N,5,2.4,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
5354238,Dehydrozingerone,192.21,C11H12O3,"InChI=1S/C11H12O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h3-7,13H,1-2H3/b4-3+",CC(=O)/C=C/C1=CC(=C(C=C1)O)OC,AFWKBSMFXWNGRE-ONEGZZNKSA-N,13,1.7,3,NA,NA,1,NA,2,NA,NA,228,NA,NA,76,NA,152,NA,NA,3,6
5354261,Cinnamoyl chloride,166.6,C9H7ClO,InChI=1S/C9H7ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H/b7-6+,C1=CC=C(C=C1)/C=C/C(=O)Cl,WOGITNXCNOTRLK-VOTSOKGWSA-N,8,3.1,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,NA,NA,2,2
5354499,Caryophyllene,204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+",C/C/1=C\\CCC(=C)C2CC(C2CC1)(C)C,NPNUFJAVOOONJE-IZZDOVSWSA-N,10,4.4,3,1,NA,NA,NA,NA,NA,NA,221,74,NA,NA,NA,NA,NA,NA,2,4
5355019,Alinamin,356.5,C15H24N4O2S2,"InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)/b14-11+",CCCSS/C(=C(\\C)/N(CC1=CN=C(N=C1N)C)C=O)/CCO,UDCIYVVYDCXLSX-SDNWHVSQSA-N,8,1.1,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
5355054,8-Hydroxyadenine,151.13,C5H5N5O,"InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-3)10-5(11)9-2/h1H,(H4,6,7,8,9,10,11)",C1=NC(=C2C(=N1)NC(=O)N2)N,RGKBRPAAQSHTED-UHFFFAOYSA-N,9,-1.2,6,1,NA,NA,NA,7,NA,NA,448,75,NA,NA,NA,522,NA,NA,3,14
5355130,Octinoxate,290.4,C18H26O3,"InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+",CCCCC(CC)COC(=O)/C=C/C1=CC=C(C=C1)OC,YBGZDTIWKVFICR-JLHYYAGUSA-N,14,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
5355219,"2-Propenoic acid, 3-(1H-indol-3-yl)-",187.19,C11H9NO2,"InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5-",C1=CC=C2C(=C1)C(=CN2)/C=C\\C(=O)O,PLVPPLCLBIEYEA-WAYWQWQTSA-N,7,2.2,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
5355635,Cinnamoylhydroxamic acid,163.17,C9H9NO2,"InChI=1S/C9H9NO2/c11-9(10-12)7-6-8-4-2-1-3-5-8/h1-7,12H,(H,10,11)/b7-6+",C1=CC=C(C=C1)/C=C/C(=O)NO,UVDDFTZLVFIQFL-VOTSOKGWSA-N,8,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5355751,4-Amino-3-penten-2-one,99.13,C5H9NO,"InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3-",C/C(=C/C(=O)C)/N,OSLAYKKXCYSJSF-ARJAWSKDSA-N,7,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5356392,Foromacidin A,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+",CC1C/C=C/C=C/C(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-OBURPCBNSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5356544,Peruviol,222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1",CC(=CCC/C(=C\\CC[C@@](C)(C=C)O)/C)C,FQTLCLSUCSAZDY-QKXCFHHRSA-N,12,4.6,2,NA,NA,1,NA,3,NA,NA,137,NA,NA,69,NA,206,NA,NA,3,6
5356793,"trans,trans-Muconic acid",142.11,C6H6O4,"InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+",C(=C/C(=O)O)\\C=C\\C(=O)O,TXXHDPDFNKHHGW-ZPUQHVIOSA-N,12,0.2,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,69,NA,69,NA,69,3,3
5357283,Methyl ferulate,208.21,C11H12O4,"InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+",COC1=C(C=CC(=C1)/C=C/C(=O)OC)O,AUJXJFHANFIVKH-GQCTYLIASA-N,9,1.8,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
5357380,Pyridine-2-carboxaldehyde isonicotinoyl hydrazone,226.23,C12H10N4O,"InChI=1S/C12H10N4O/c17-12(10-4-7-13-8-5-10)16-15-9-11-3-1-2-6-14-11/h1-9H,(H,16,17)/b15-9-",C1=CC=NC(=C1)/C=N\\NC(=O)C2=CC=NC=C2,WRHZTTISLCLBBE-DHDCSXOGSA-N,5,1,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
5357402,Triphenyltin,350,C18H15Sn,InChI=1S/3C6H5.Sn/c3*1-2-4-6-5-3-1;/h3*1-5H;,C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,SBXWFLISHPUINY-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
5357469,2-Styrylquinoline,231.29,C17H13N,InChI=1S/C17H13N/c1-2-6-14(7-3-1)10-12-16-13-11-15-8-4-5-9-17(15)18-16/h1-13H/b12-10+,C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C=C2,RLGKSXCGHMXELQ-ZRDIBKRKSA-N,9,4.5,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5357634,"Methyl (1S,17S,18S)-17-ethyl-6-[(1S,12R,15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23?,24-,28?,31+,35-,37?,40-,43+/m0/s1",CC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6CC\\7C([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-CIQDWGIFSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
5357974,"2-[(4E,6E)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+",CC1CC(CC(C(/C(=C/C=C/CC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)/C#N)O)C)C,OJCKRNPLOZHAOU-SLNPHPKOSA-N,7,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5358116,"Stannane, trimethyl-",163.81,C3H9Sn,InChI=1S/3CH3.Sn/h3*1H3;,C[Sn](C)C,LYRCQNDYYRPFMF-UHFFFAOYSA-N,6,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5358527,Deoxyelaphantopin,344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13?,14?,15-,16?/m0/s1",C/C/1=C\\C2C([C@H](CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-OCWKYTTHSA-N,4,2.4,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
5358550,Nectriapyrone,194.23,C11H14O3,"InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+",C/C=C(\\C)/C1=CC(=C(C(=O)O1)C)OC,NRLCQITWKJENAT-FNORWQNLSA-N,5,2.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5358902,Ethyl fumarate,144.12,C6H8O4,"InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+",CCOC(=O)/C=C/C(=O)O,XLYMOEINVGRTEX-ONEGZZNKSA-N,11,0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
5358904,Lichexanthone,286.28,C16H14O5,"InChI=1S/C16H14O5/c1-8-4-9(19-2)6-12-14(8)16(18)15-11(17)5-10(20-3)7-13(15)21-12/h4-7,17H,1-3H3",CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)OC,QDLAGTHXVHQKRE-UHFFFAOYSA-N,5,3.5,1,NA,NA,1,NA,1,NA,NA,86,NA,NA,86,NA,86,NA,NA,3,3
5358913,Sissotrin,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3",COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O,LFEUICHQZGNOHD-UHFFFAOYSA-N,8,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5359013,"Radicicol, Diheterospora chlamydosporia",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-",CC1CC2C(O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-HZDAAVBUSA-N,7,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
5359271,Ethylmorphine,313.4,C19H23NO3,"InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1",CCOC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)O)C=C1,OGDVEMNWJVYAJL-LEPYJNQMSA-N,13,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
5359272,Levorphanol,257.37,C17H23NO,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1",CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O,JAQUASYNZVUNQP-USXIJHARSA-N,16,3.1,NA,1,NA,1,NA,1,NA,NA,NA,66,NA,66,NA,66,NA,NA,3,3
5359277,6-Chloropurine,154.56,C5H3ClN4,"InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)",C1=NC2=C(N1)C(=NC=N2)Cl,ZKBQDFAWXLTYKS-UHFFFAOYSA-N,11,1.2,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
5359407,Fulvic acid,308.24,C14H12O8,"InChI=1S/C14H12O8/c1-14(20)3-8-5(4-21-14)11(16)9-7(22-8)2-6(15)12(17)10(9)13(18)19/h2,15,17,20H,3-4H2,1H3,(H,18,19)",CC1(CC2=C(CO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)O,FCYKAQOGGFGCMD-UHFFFAOYSA-N,8,0.3,7,1,NA,1,NA,4,NA,1,452,65,NA,65,NA,258,NA,65,5,14
5359541,Triethyltin hydride,205.89,C6H15Sn,"InChI=1S/3C2H5.Sn/c3*1-2;/h3*1H2,2H3;",CC[Sn](CC)CC,CPRPKIMXLHBUGA-UHFFFAOYSA-N,6,NULL,NA,1,NA,NA,NA,3,NA,NA,NA,67,NA,NA,NA,200,NA,NA,2,4
5359620,"4-Amino-7H-pyrrolo[2,3-d]pyrimidine",134.14,C6H6N4,"InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)",C1=CNC2=NC=NC(=C21)N,PEHVGBZKEYRQSX-UHFFFAOYSA-N,7,0.3,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
5359624,Dodecyl,169.33,C12H25,"InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3",CCCCCCCCCCC[CH2],GDNCXORZAMVMIW-UHFFFAOYSA-N,1,6.1,4,NA,NA,1,NA,NA,NA,NA,266,NA,NA,67,NA,NA,NA,NA,2,5
5360266,1-Carboxyethyl,71.05,C3H3O2,"InChI=1S/C3H3O2/c1-2-3(4)5/h2H,1H2",C=CC(=O)[O],ILROLYQPRYHHFG-UHFFFAOYSA-N,2,0.3,2,NA,NA,NA,NA,2,NA,NA,153,NA,NA,NA,NA,153,NA,NA,2,4
5360373,Bleomycin a2,1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-WXFSZRTFSA-O,14,-7.5,5,1,1,2,NA,17,1,NA,195,39,39,78,NA,664,39,NA,6,27
5360515,Naltrexone,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O,DQCKKXVULJGBQN-XFWGSAIBSA-N,16,1.9,11,8,2,17,1,9,9,NA,502,365,91,776,46,411,411,NA,7,57
5360521,(Z)-Methomyl,162.21,C5H10N2O2S,"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4-",C/C(=N/OC(=O)NC)/SC,UHXUZOCRWCRNSJ-DAXSKMNVSA-N,13,0.6,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,65,NA,196,NA,NA,2,4
5360566,(1E)-2-[6-[[Amino-[(Z)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine,505.4,C22H30Cl2N10,"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)",C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(N)/N=C(/N)\\NC2=CC=C(C=C2)Cl)N)/N)Cl,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,3,0.1,NA,2,NA,NA,NA,2,NA,NA,NA,108,NA,NA,NA,108,NA,NA,2,4
5360596,CID 5360596,596.7,C34H36N4O6,"InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)",CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C,OYINILBBZAQBEV-UHFFFAOYSA-N,9,4.6,1,NA,NA,NA,NA,1,NA,NA,57,NA,NA,NA,NA,57,NA,NA,2,2
5360621,Morphine-6-glucuronide,461.5,C23H27NO9,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O,GNJCUHZOSOYIEC-GAROZEBRSA-N,14,-2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
5360696,Dextromethorphan,271.4,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1",CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC,MKXZASYAUGDDCJ-NJAFHUGGSA-N,15,3.4,36,34,4,41,1,31,14,1,1914,1808,213,2180,53,1649,744,53,8,162
5360697,Dextrorphan,257.37,C17H23NO,"InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1",CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)O,JAQUASYNZVUNQP-PVAVHDDUSA-N,13,3.1,3,2,1,6,NA,6,4,NA,189,126,63,378,NA,378,252,NA,6,22
5360741,Alternariol monomethyl ether,272.25,C15H12O5,"InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3",CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O,LCSDQFNUYFTXMT-UHFFFAOYSA-N,9,3.2,1,NA,NA,1,NA,NA,NA,NA,73,NA,NA,73,NA,NA,NA,NA,2,2
5360807,Lasalocid,590.8,C34H54O8,"InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1",CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@@]([C@@H](O2)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCC3=C(C(=C(C=C3)C)O)C(=O)O)O,BBMULGJBVDDDNI-OWKLGTHSSA-N,13,6.4,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
5360970,CID 5360970,369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17-/t18-,19+,20+,21-,22-,23-/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N\\O)/CC[C@H]34,KIQQMECNKUGGKA-NPUFKNHTSA-N,11,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
5361092,Butorphanol,327.5,C21H29NO2,"InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1",C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O,IFKLAQQSCNILHL-QHAWAJNXSA-N,15,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,NA,NA,1,1
5361192,"Fluvoxamine, (Z)-",318.33,C15H21F3N2O2,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-",COCCCC/C(=N/OCCN)/C1=CC=C(C=C1)C(F)(F)F,CJOFXWAVKWHTFT-ZHZULCJRSA-N,9,2.6,NA,2,NA,5,NA,NA,4,NA,NA,151,NA,378,NA,NA,303,NA,3,11
5361202,Kefurox,424.4,C16H16N4O8S,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1",CO/N=C(\\C1=CC=CO1)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,JFPVXVDWJQMJEE-SWWZKJRFSA-N,12,-0.2,1,1,NA,NA,NA,2,1,NA,49,49,NA,NA,NA,98,49,NA,4,5
5361871,Cefodizime,584.7,C20H20N6O7S4,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12-/t13-,17-/m1/s1",CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O,XDZKBRJLTGRPSS-BGZQYGJUSA-N,9,0.2,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
5361881,Levonantradol,437.6,C27H35NO4,"InChI=1S/C27H35NO4/c1-17(8-7-11-20-9-5-4-6-10-20)31-22-15-25-27(26(16-22)32-19(3)29)24-14-21(30)12-13-23(24)18(2)28-25/h4-6,9-10,15-18,21,23-24,28,30H,7-8,11-14H2,1-3H3/t17-,18+,21-,23+,24-/m1/s1",C[C@H]1[C@@H]2CC[C@H](C[C@H]2C3=C(N1)C=C(C=C3OC(=O)C)O[C@H](C)CCCC4=CC=CC=C4)O,FFVXQGMUHIJQAO-BFKQJKLPSA-N,10,5.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,2,2
5361918,Methylnaltrexone,356.4,C21H26NO4,"InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1",C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC6CC6,JVLBPIPGETUEET-GAAHOAFPSA-O,11,1.6,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,1,1
5361919,(E)-Ceftriaxone,554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15-/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-TYHRLYECSA-N,7,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5362119,Lisinopril,405.5,C21H31N3O5,"InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CCCCN)N[C@@H](CCC2=CC=CC=C2)C(=O)O)C(=O)O,RLAWWYSOJDYHDC-BZSNNMDCSA-N,16,-2.9,9,11,1,2,NA,4,1,NA,457,559,51,102,NA,203,51,NA,6,28
5362129,Ramipril,416.5,C23H32N2O5,"InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1",CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,HDACQVRGBOVJII-JBDAPHQKSA-N,15,1.4,3,10,1,1,NA,3,NA,NA,154,513,51,51,NA,154,NA,NA,5,18
5362420,Visudyne,718.8,C41H42N4O8,"InChI=1S/C41H42N4O8/c1-9-23-20(2)29-17-34-27-13-10-26(39(49)52-7)38(40(50)53-8)41(27,5)35(45-34)19-30-22(4)25(12-15-37(48)51-6)33(44-30)18-32-24(11-14-36(46)47)21(3)28(43-32)16-31(23)42-29/h9-10,13,16-19,38,42,44H,1,11-12,14-15H2,2-8H3,(H,46,47)/t38-,41+/m0/s1",CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)O)C=C,YTZALCGQUPRCGW-ZSFNYQMMSA-N,13,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
5362422,Batimastat,477.6,C23H31N3O4S2,"InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1",CC(C)C[C@H]([C@H](CSC1=CC=CS1)C(=O)NO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC,XFILPEOLDIKJHX-QYZOEREBSA-N,12,3.5,11,NA,NA,NA,NA,4,NA,NA,691,NA,NA,NA,NA,251,NA,NA,2,15
5362440,Indinavir,613.8,C36H47N5O4,"InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1",CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5,CBVCZFGXHXORBI-PXQQMZJSSA-N,14,2.8,1,6,NA,1,NA,5,2,NA,53,316,NA,53,NA,263,105,NA,5,15
5362449,Levomethorphan,271.4,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m0/s1",CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OC,MKXZASYAUGDDCJ-CGTJXYLNSA-N,12,3.4,NA,NA,NA,1,NA,NA,1,1,NA,NA,NA,78,NA,NA,78,78,3,3
5362585,Glyceryl behenate,414.7,C25H50O4,"InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3",CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O,OKMWKBLSFKFYGZ-UHFFFAOYSA-N,7,9.6,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
5362868,Decumbin,280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+",CC1CCC/C=C/C2CC(CC2C(/C=C/C(=O)O1)O)O,KQNZDYYTLMIZCT-GFGVWQOPSA-N,9,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1714,54,NA,4,90
5363146,"Diisopropyl diazene-1,2-dicarboxylate",202.21,C8H14N2O4,"InChI=1S/C8H14N2O4/c1-5(2)13-7(11)9-10-8(12)14-6(3)4/h5-6H,1-4H3/b10-9+",CC(C)OC(=O)/N=N/C(=O)OC(C)C,VVWRJUBEIPHGQF-MDZDMXLPSA-N,5,2.6,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
5363181,"6-[(4E)-4-[(2Z)-2-(5-Hydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-",CC(CCC(C(C)(C)O)O)C1CCC\\2C1(CCC/C2=C\\C=C/3\\CC(CCC3=C)O)C,FCKJYANJHNLEEP-KWJBEKLWSA-N,5,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
5363199,Methylazoxymethanol acetate,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3/b6-5-",CC(=O)OC/N=[N+](/C)\\[O-],BELPJCDYWUCHKF-WAYWQWQTSA-N,12,-0.3,5,NA,NA,NA,NA,3,NA,NA,319,NA,NA,NA,NA,192,NA,NA,2,8
5363269,Ethyl oleate,310.5,C20H38O2,"InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC,LVGKNOAMLMIIKO-QXMHVHEDSA-N,12,8,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
5363342,"13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+",CC1CC(C(C(/C=C(/C(C(/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-RKOUBUDQSA-N,5,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
5363355,"1,2-Bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine",334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9-,20-10-",C1=CC(=CC=C1/C=N\\N/C(=N\\N=C/C2=CC=C(C=C2)Cl)/N)Cl,MOOFYEJFXBSZGE-QJUDHZBZSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
5364475,3-Octen-1-OL,128.21,C8H16O,"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h5-6,9H,2-4,7-8H2,1H3/b6-5+",CCCC/C=C/CCO,YDXQPTHHAPCTPP-AATRIKPKSA-N,8,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
5364713,Emulphor,312.5,C20H40O2,"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-",CCCCCCCC/C=C\\CCCCCCCCOCCO,KWVPFECTOKLOBL-KTKRTIGZSA-N,7,7.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5365247,Zimeldine,317.22,C16H17BrN2,"InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-",CN(C)C/C=C(/C1=CC=C(C=C1)Br)\\C2=CN=CC=C2,OYPPVKRFBIWMSX-SXGWCWSVSA-N,14,3.9,1,2,NA,NA,NA,NA,NA,NA,63,126,NA,NA,NA,NA,NA,NA,2,3
5365371,Erucamide,337.6,C22H43NO,"InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-",CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N,UAUDZVJPLUQNMU-KTKRTIGZSA-N,14,8.8,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,NA,NA,NA,2,2
5365566,"11,14-Eicosadienoic acid, methyl ester",322.5,C21H38O2,"InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11H,3-6,9,12-20H2,1-2H3/b8-7+,11-10+",CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC,GWJCFAOQCNNFAM-ZDVGBALWSA-N,6,8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
5365676,2-Linoleoylglycerol,354.5,C21H38O4,"InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC(CO)CO,IEPGNWMPIFDNSD-HZJYTTRNSA-N,8,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5366020,"2,3-Oxidosqualene",426.7,C30H50O,"InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+",CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC1C(O1)(C)C)/C)/C)C,QYIMSPSDBYKPPY-BANQPHDMSA-N,5,10.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5366244,"3,7,11,15-Tetramethyl-2-hexadecen-1-OL",296.5,C20H40O,"InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+",CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C,BOTWFXYSPFMFNR-HMMYKYKNSA-N,10,8.2,5,NA,NA,1,NA,2,NA,NA,313,NA,NA,63,NA,125,NA,NA,3,8
5366546,Methoprene,310.5,C19H34O3,"InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3/b11-8+,17-14+",CC(C)OC(=O)/C=C(\\C)/C=C/CC(C)CCCC(C)(C)OC,NFGXHKASABOEEW-LDRANXPESA-N,16,5.5,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
5367366,"cis,cis,cis-7,10,13-Hexadecatrienal",234.38,C16H26O,"InChI=1S/C16H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-4,6-7,9-10,16H,2,5,8,11-15H2,1H3/b4-3-,7-6-,10-9-",CC/C=C\\C/C=C\\C/C=C\\CCCCCC=O,USMAGXMGZXKLHT-PDBXOOCHSA-N,2,4.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5367417,"1,3,5-Hexatriene",80.13,C6H8,"InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5+",C=C/C=C/C=C,AFVDZBIIBXWASR-AATRIKPKSA-N,7,2.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
5367559,Costus lactone,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-",C/C/1=C/CC/C(=C\\C2C(CC1)C(=C)C(=O)O2)/C,HRYLQFBHBWLLLL-GYIATTAWSA-N,8,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
5367719,Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetate,224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+",CC/C=C/CC1C(CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-SNAWJCMRSA-N,12,1.9,8,NA,NA,3,NA,6,2,NA,459,NA,NA,172,NA,344,115,NA,4,19
5367754,"2,6,10,14-Hexadecatetraen-1-al, 3,7,11,15-tetramethyl-13-oxo-, (2E,6E,10E)-",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-14H,6-7,9-10,15H2,1-5H3/b17-8+,18-12+,19-11+",CC(=CC(=O)C/C(=C/CC/C(=C/CC/C(=C/C=O)/C)/C)/C)C,GZUWIUZECLXLRW-GDVLXBNMSA-N,2,5.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,191,NA,96,NA,NA,2,3
5367776,Tygloylgomicin P,514.6,C28H34O9,"InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-",C/C=C(/C)\\C(=O)OC1C2=CC(=C(C(=C2C3=C(C4=C(C=C3CC(C1(C)O)C)OCO4)OC)OC)OC)OC,BKGUPIVDQHHVMV-ZROIWOOFSA-N,3,4.6,2,NA,NA,NA,NA,2,NA,NA,179,NA,NA,NA,NA,179,NA,NA,2,4
5367854,(E)-4-Aminopent-3-en-2-one,99.13,C5H9NO,"InChI=1S/C5H9NO/c1-4(6)3-5(2)7/h3H,6H2,1-2H3/b4-3+",C/C(=C\\C(=O)C)/N,OSLAYKKXCYSJSF-ONEGZZNKSA-N,5,0.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5368010,Crotetamide,226.32,C12H22N2O2,"InChI=1S/C12H22N2O2/c1-6-9-11(15)14(8-3)10(7-2)12(16)13(4)5/h6,9-10H,7-8H2,1-5H3/b9-6+",CCC(C(=O)N(C)C)N(CC)C(=O)/C=C/C,LSAMUAYPDHUBQD-RMKNXTFCSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5368396,Bo-Xan,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+",CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/C,KBPHJBAIARWVSC-DKLMTRRASA-N,8,11,11,1,1,3,NA,21,NA,NA,671,61,61,183,NA,1282,NA,NA,5,37
5368797,cis-alpha-Santalol,220.35,C15H24O,"InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5+",C/C(=C\\CCC1(C2CC3C1(C3C2)C)C)/CO,PDEQKAVEYSOLJX-BJMVGYQFSA-N,10,4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
5368798,"2-Penten-1-ol, 2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl]-, (2Z)-",220.35,C15H24O,"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+",C/C(=C\\CCC1(C2CCC(C2)C1=C)C)/CO,OJYKYCDSGQGTRJ-VZUCSPMQSA-N,8,4,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,NA,NA,NA,2,2
5369129,Neuronica,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+",COC1=CC(=O)OC(C1)/C=C/C2=CC=CC=C2,XEAQIWGXBXCYFX-BQYQJAHWSA-N,8,2.5,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
5369209,Monomethyl fumarate,130.1,C5H6O4,"InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+",COC(=O)/C=C/C(=O)O,NKHAVTQWNUWKEO-NSCUHMNNSA-N,13,0.4,2,NA,NA,1,NA,9,NA,NA,141,NA,NA,76,NA,636,NA,NA,3,12
5369258,Cropropamide,240.34,C13H24N2O2,"InChI=1S/C13H24N2O2/c1-6-9-12(16)15(10-7-2)11(8-3)13(17)14(4)5/h6,9,11H,7-8,10H2,1-5H3/b9-6+",CCCN(C(CC)C(=O)N(C)C)C(=O)/C=C/C,CYZWCBZIBJLKCV-RMKNXTFCSA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5369356,3-Nitrobenzaldoxime,166.13,C7H6N2O3,"InChI=1S/C7H6N2O3/c10-8-5-6-2-1-3-7(4-6)9(11)12/h1-5,10H/b8-5-",C1=CC(=CC(=C1)[N+](=O)[O-])/C=N\\O,GQMMRLBWXCGBEV-YVMONPNESA-N,7,1.7,10,4,3,12,NA,150,2,NA,618,247,186,742,NA,9275,124,NA,6,181
5370664,"Acetamide, N-(4-(((aminothioxomethyl)hydrazono)methyl)phenyl)-",236.3,C10H12N4OS,"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6-",CC(=O)NC1=CC=C(C=C1)/C=N\\NC(=S)N,SRVJKTDHMYAMHA-SDQBBNPISA-N,5,1,5,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,5
5370803,"5H-Pyrrolo[2,3-b]pyrazine",119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-8-6-5(1)7-3-4-9-6/h1-4H,(H,8,9)",C1=CNC2=NC=CN=C21,HFTVJMFWJUFBNO-UHFFFAOYSA-N,7,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
5371246,Vocamine,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC\\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-JAHAZDFLSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
5371560,Dicrotophos,237.19,C8H16NO5P,"InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3/b7-6+",C/C(=C\\C(=O)N(C)C)/OP(=O)(OC)OC,VEENJGZXVHKXNB-VOTSOKGWSA-N,16,0,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
5371562,Monocrotophos,223.16,C7H14NO5P,"InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+",C/C(=C\\C(=O)NC)/OP(=O)(OC)OC,KRTSDMXIXPKRQR-AATRIKPKSA-N,15,-0.2,2,NA,NA,2,NA,10,NA,NA,131,NA,NA,131,NA,653,NA,NA,3,14
5371867,"2-Propenamide, 3-phenyl-N,N-bis(phenylmethyl)-",327.4,C23H21NO,"InChI=1S/C23H21NO/c25-23(17-16-20-10-4-1-5-11-20)24(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22/h1-17H,18-19H2/b17-16+",C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3,PYKTZARZFNZUGD-WUKNDPDISA-N,2,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
5371904,"[2-Methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate",372.5,C22H28O5,"InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+",CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)/C=C(\\C)/C(=O)OC)C/C=C/C=C,VJFUPGQZSXIULQ-VKTMSVCMSA-N,7,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
5371993,"1,25-Dihydroxyvitamin D3",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10-,21-11+",CC(CCCC(C)(C)O)C1CCC\\2C1(CCC/C2=C/C=C/3\\CC(CC(C3=C)O)O)C,GMRQFYUYWCNGIN-NGHQTVFFSA-N,10,5.1,9,1,NA,7,NA,23,NA,NA,441,49,NA,343,NA,1127,NA,NA,4,40
5372162,Pipercide,355.5,C22H29NO3,"InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+",CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2,RPOYGOULCHMVBB-ADDDGJNWSA-N,9,6.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5372201,Pipercallosine,329.4,C20H27NO3,"InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+",CC(C)CNC(=O)/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2,KXYVTCVLCVPQKR-ONNLMXTPSA-N,7,5.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
5372246,"9,10-Secoergosta-5,7,10(19),22-tetraene-3beta,25-diol",412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13+",CC(/C=C/C(C)C(C)(C)O)C1CCC\\2C1(CCC/C2=C\\C=C\\3/CC(CCC3=C)O)C,KJKIIUAXZGLUND-VBSLZDRTSA-N,4,6,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
5372312,Grifolin,328.5,C22H32O2,"InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21(23)14-19(5)15-22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+",CC1=CC(=C(C(=C1)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O,PZHNKNRPGLTZPO-VZRGJMDUSA-N,8,7.2,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
5372683,Clopenthixol,401,C22H25ClN2OS,"InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5+",C1CN(CCN1CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,WFPIAZLQTJBIFN-BLLMUTORSA-N,8,4.3,3,1,NA,1,NA,NA,1,NA,214,71,NA,71,NA,NA,71,NA,4,6
5372720,Alloxazine,214.18,C10H6N4O2,"InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)",C1=CC=C2C(=C1)N=C3C(=N2)NC(=O)NC3=O,HAUGRYOERYOXHX-UHFFFAOYSA-N,9,0.4,6,NA,NA,2,NA,1,2,NA,417,NA,NA,139,NA,70,139,NA,4,11
5372945,p-Coumaroyltyramine,283.32,C17H17NO3,"InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+",C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O,RXGUTQNKCXHALN-BJMVGYQFSA-N,10,2.7,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
5373727,"(1Z,6Z)-1-Methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7-",C/C/1=C/CCC(=C)/C=C\\C(CC1)C(C)C,GAIBLDCXCZKKJE-BZXLUOIMSA-N,6,4.7,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,69,NA,69,NA,NA,3,4
5374048,"(6Z)-6-[(E)-6-Hydroxy-2,5-dimethyloct-4-enylidene]-8-methyl-1,2,3,5,7,8a-hexahydroindolizin-8-ol",307.5,C19H33NO2,"InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-",CCC(/C(=C/CC(C)/C=C\\1/CC(C2CCCN2C1)(C)O)/C)O,CUBVJLHFQCEJGM-VGJYFWKZSA-N,4,2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
5374604,3-(4-Hydroxy-2-methoxyphenyl)-2-propenal,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-13-10-7-9(12)5-4-8(10)3-2-6-11/h2-7,12H,1H3/b3-2+",COC1=C(C=CC(=C1)O)/C=C/C=O,MRCGVXARHKOYKU-NSCUHMNNSA-N,5,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5374934,Voacalotine,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4+",C/C=C/1\\CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC,IWEYXWIPVZEVPT-YIXHJXPBSA-N,3,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
5375177,Plastoquinone,749.2,C53H80O2,"InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+",CC1=C(C(=O)C(=CC1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)C,FKUYMLZIRPABFK-IQSNHBBHSA-N,6,18.2,2,NA,NA,NA,NA,NA,NA,NA,134,NA,NA,NA,NA,NA,NA,NA,1,2
5375199,Dormin,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-",CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)O)/C)O)(C)C,JLIDBLDQVAYHNE-LXGGSRJLSA-N,13,1.6,10,1,NA,2,NA,7,NA,NA,500,50,NA,100,NA,350,NA,NA,4,20
5375200,(+)-Abscisic acid,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+",CC1=CC(=O)CC(C1(/C=C/C(=C/C(=O)O)/C)O)(C)C,JLIDBLDQVAYHNE-WEYXYWBQSA-N,11,1.6,10,1,NA,2,NA,7,NA,NA,500,50,NA,100,NA,350,NA,NA,4,20
5375988,4-[(E)-2-(4-Aminophenyl)ethenyl]phenol,211.26,C14H13NO,"InChI=1S/C14H13NO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,16H,15H2/b2-1+",C1=CC(=CC=C1/C=C/C2=CC=C(C=C2)O)N,HGDVTCNLNRCTHW-OWOJBTEDSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5376415,Piperidinyl,84.14,C5H10N,InChI=1S/C5H10N/c1-2-4-6-5-3-1/h1-5H2,C1CC[N]CC1,KZKRRZFCAYOXQE-UHFFFAOYSA-N,2,0.8,4,1,NA,1,NA,2,1,NA,283,71,NA,71,NA,142,71,NA,5,9
5376733,"1,6-Diphenyl-1,3,5-hexatriene",232.3,C18H16,"InChI=1S/C18H16/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18/h1-16H/b2-1+,11-5+,12-6+",C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=CC=C2,BOBLSBAZCVBABY-WPWUJOAOSA-N,8,6.1,30,9,5,4,NA,6,2,NA,1757,527,293,234,NA,351,117,NA,6,56
5376779,2-Benzylidene-1-tetralone,234.29,C17H14O,"InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-9,12H,10-11H2/b15-12+",C1C/C(=C\\C2=CC=CC=C2)/C(=O)C3=CC=CC=C31,JNRAEZULKWNOQO-NTCAYCPXSA-N,7,4.1,2,1,NA,3,NA,1,NA,NA,186,93,NA,279,NA,93,NA,NA,4,7
5377022,4-Chlorochalcone,242.7,C15H11ClO,InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+,C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl,ABGIIXRNMHUKII-DHZHZOJOSA-N,9,3.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5377268,4-(Dimethylamino)chalcone,251.32,C17H17NO,"InChI=1S/C17H17NO/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15/h3-13H,1-2H3/b13-10+",CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2,PDKPRWFMRVBCOB-JLHYYAGUSA-N,8,3.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5377323,4-Nitrochalcone,253.25,C15H11NO3,InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H/b11-8+,C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-],WDZGGAFMGIOIQS-DHZHZOJOSA-N,11,2.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
5377784,Clofenvinfos,359.6,C12H14Cl3O4P,"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-",CCOP(=O)(OCC)O/C(=C\\Cl)/C1=C(C=C(C=C1)Cl)Cl,FSAVDKDHPDSCTO-WQLSENKSSA-N,13,3.1,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,NA,NA,2,2
5377791,Chlorfenvinphos,359.6,C12H14Cl3O4P,"InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+",CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl,FSAVDKDHPDSCTO-XYOKQWHBSA-N,15,3.1,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
5377817,"4,4'-Dimethoxychalcone",268.31,C17H16O3,"InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+",COC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC,HDXVSZWKIHQDES-LFYBBSHMSA-N,9,3,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,179,NA,90,90,NA,3,4
5378015,"2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine",277.4,C20H23N,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-",C/C=C\\1/C(CC(N1C)C)(C2=CC=CC=C2)C3=CC=CC=C3,AJRJPORIQGYFMT-PVOVUMCXSA-N,8,5.2,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
5378597,Hyperin,464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-UHFFFAOYSA-N,10,0.4,10,1,2,8,NA,11,NA,NA,612,61,122,490,NA,674,NA,NA,5,32
5378630,Nomelidine,303.2,C15H15BrN2,"InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8-",CNC/C=C(/C1=CC=C(C=C1)Br)\\C2=CN=CC=C2,AZFZKANGXPSDEA-NVNXTCNLSA-N,9,3.4,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5378825,"1-[[5-(4-Nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione",314.25,C14H10N4O5,"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7-",C1C(=O)NC(=O)N1/N=C\\C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-],OZOMQRBLCMDCEG-CHHVJCJISA-N,13,1.7,42,6,2,20,1,49,10,2,2226,318,106,1060,62,2597,530,106,8,132
5378971,Vallesiachotamine lactone,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-2-12-11-24-20(23)16-10-22-8-7-14-13-5-3-4-6-17(13)21-19(14)18(22)9-15(12)16/h2-6,15-16,18,21H,7-11H2,1H3/b12-2+",C/C=C/1\\COC(=O)C2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4,FTHVOOVSVCXYKH-SWGQDTFXSA-N,1,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
5379096,Jaceosidin,330.29,C17H14O7,"InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)O,GLAAQZFBFGEBPS-UHFFFAOYSA-N,10,1.7,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
5379210,"15-Hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one",354.3,C19H14O7,"InChI=1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3",COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C4C(=C3O2)C5C=COC5O4)OC,VVRUNWFPOWIBDY-UHFFFAOYSA-N,6,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5380091,beta-Guttiferin,628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+",CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\\C)/C(=O)O)O)C)C,GEZHEQNLKAOMCA-LPYMAVHISA-N,5,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
5380124,"(3E,5E,7E,9E,11E,13E,15E,17E)-3-(Hydroxymethyl)-1-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-18-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one",600.9,C40H56O4,"InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+",CC1=C(C(CC(C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2C(=CC(CC2(C)C)O)C)/C)/CO,SUCKEYMKNGZJHK-LANKSYMZSA-N,4,8.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
5380394,Veratrine,591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-HWBIYQLFSA-N,9,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,132,66,NA,3,4
5380406,Urolithin B,212.2,C13H8O3,"InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H",C1=CC=C2C(=C1)C3=C(C=C(C=C3)O)OC2=O,WXUQMTRHPNOXBV-UHFFFAOYSA-N,10,2.7,3,NA,NA,2,NA,1,1,NA,225,NA,NA,150,NA,75,75,NA,4,7
5380858,Costunolid,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9+/t13-,14+/m0/s1",C/C/1=C/CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C,HRYLQFBHBWLLLL-GRFSRWIASA-N,7,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
5381813,"[(1R,3S,4R,8R,9Z,13R)-15-Hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylprop-2-enoate",362.4,C19H22O7,"InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18?,19-/m1/s1",CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/COC3O,ZGXVZQZFVYSUDU-UMXQHGKLSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
5382104,Rifomycin M14,810.9,C43H58N2O13,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16+",CCN(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C/C=C/C(C(C(C(C(C(C(C(/C=C/OC4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O,VFYNXKZVOUXHDX-ZDOWLDHSSA-N,5,5.5,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
5382849,"3,4,5-Trihydroxycinnamic acid",196.16,C9H8O5,"InChI=1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+",C1=C(C=C(C(=C1O)O)O)/C=C/C(=O)O,ACEAELOMUCBPJP-OWOJBTEDSA-N,8,0.8,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
5383867,N-[(Z)-Benzylideneamino]-2-cyanoacetamide,187.2,C10H9N3O,"InChI=1S/C10H9N3O/c11-7-6-10(14)13-12-8-9-4-2-1-3-5-9/h1-5,8H,6H2,(H,13,14)/b12-8-",C1=CC=C(C=C1)/C=N\\NC(=O)CC#N,INMVSZQSMSATPX-WQLSENKSSA-N,1,1.7,22,5,NA,NA,NA,10,3,1,1709,388,NA,NA,NA,777,233,78,5,41
5384311,"Sarcophytum glaucum, from",316.4,C20H28O3,"InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+",C/C/1=C\\CCC2(C(O2)CC/C(=C/C3C(=C(C(=O)O3)C)CC1)/C)C,CGAKBBMRMLAYMY-VRDMJVMJSA-N,5,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5384527,Vallesiachotamine,350.4,C21H22N2O3,"InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19-/m0/s1",C/C=C(/C=O)\\[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3,NTVLUSJWJRSPSM-JXSBNBLESA-N,6,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
5385014,Pleiocarpamine,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1",C/C=C\\1/CN2CCC3=C4[C@@H]2C[C@@H]1[C@H](N4C5=CC=CC=C35)C(=O)OC,NTMOAQDHNZYZMZ-QWCNWJGKSA-N,6,2.5,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
5385074,"1,5-Anhydro-1-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]hexitol",416.4,C21H20O9,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O,HKEAFJYKMMKDOR-UHFFFAOYSA-N,9,0,30,4,NA,26,NA,31,6,NA,1691,225,NA,1465,NA,1747,338,NA,5,97
5385089,"(3Z,5E,11E,13E)-16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-",CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-YJSQNSDISA-N,8,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
5385498,Sorbitan oleate,428.6,C24H44O6,"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+",CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O,NWGKJDSIEKMTRX-MDZDMXLPSA-N,12,6,1,1,NA,NA,NA,2,NA,NA,67,67,NA,NA,NA,133,NA,NA,3,4
5385553,Apigenin 7-O-beta-D-glucoside,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O,KMOUJOKENFFTPU-UHFFFAOYSA-N,6,-0.1,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
5386092,Fungizone,924.1,C47H73NO17,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30?,31+,32+,33-,34-,35+,36+,37-,38-,40+,41?,42+,43?,44?,46?,47+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,APKFDSVGJQXUKY-UPWJBAEMSA-N,13,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
5386591,Ajoene,234.4,C9H14OS3,"InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+",C=CCSS/C=C/CS(=O)CC=C,IXELFRRANAOWSF-FNORWQNLSA-N,8,1.7,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,NA,NA,NA,NA,NA,1,2
5387122,"(3Z,5E,9E,11Z,17E,19E)-8,14,16-Trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one",402.5,C24H34O5,"InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,16-8+,18-12-",CC1CCC/C=C/C=C/C(CC(C/C=C\\C=C\\C(C/C=C/C=C\\C(=O)O1)O)O)O,XXDIJWSZFWZBRM-WSKGJZFTSA-N,3,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5387370,"3,4,5-Trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid",446.4,C21H18O11,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O,JBFOLLJCGUCDQP-UHFFFAOYSA-N,7,0.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
5387508,"4,7-Dihydroxy-5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one",271.22,C14H9NO5,"InChI=1S/C14H9NO5/c16-8-3-1-2-6-7-4-9-13(20-5-19-9)12(17)10(7)14(18)15-11(6)8/h1-4,16-17H,5H2,(H,15,18)",C1OC2=C(O1)C(=C3C(=C2)C4=C(C(=CC=C4)O)NC3=O)O,PEOASDPEDCJOME-UHFFFAOYSA-N,6,2.1,2,1,NA,NA,NA,1,NA,NA,186,93,NA,NA,NA,93,NA,NA,3,4
5387837,"Methyl 17-ethyl-5-[(12S,15Z)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+/t23?,24?,29?,31-,33?,35?,40?,43?/m0/s1",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@@H]6CC\\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-UUKBDJSFSA-N,4,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5388063,"(E)-3,5,4'-Trimethoxystilbene",270.32,C17H18O3,"InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+",COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC)OC,GDHNBPHYVRHYCC-SNAWJCMRSA-N,9,4.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,231,NA,NA,1,3
5388065,"3,4,5,4'-Tetramethoxystilbene",300.3,C18H20O4,"InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3/b6-5+",COC1=CC=C(C=C1)/C=C/C2=CC(=C(C(=C2)OC)OC)OC,GGFQQRXTLIJXNY-AATRIKPKSA-N,8,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5388906,Bedaquiline,555.5,C32H31BrN2O2,"InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1",CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O,QUIJNHUBAXPXFS-XLJNKUFUSA-N,14,7.2,2,NA,NA,1,NA,1,NA,NA,115,NA,NA,57,NA,57,NA,NA,3,4
5388925,Sanglifehrin A,1090.4,C60H91N5O13,"InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13+,25-16+,36-21+/t35-,37-,39-,40-,41-,43-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,60+/m0/s1",CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC/C=C/C=C(\\C)/[C@@H]3C/C=C/C=C/[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C,ONJZYZYZIKTIEG-CFBQITSMSA-N,9,7.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
5388962,Enalapril,376.4,C20H28N2O5,"InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1",CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O,GBXSMTUPTTWBMN-XIRDDKMYSA-N,16,-0.1,19,14,1,1,NA,9,NA,NA,849,626,45,45,NA,402,NA,NA,5,44
5388993,Leurocristine,825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-CFWMRBGOSA-N,15,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
5390103,Follidiene,266.3,C18H18O2,"InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3-,18-4+",C/C=C(\\C1=CC=C(C=C1)O)/C(=C\\C)/C2=CC=C(C=C2)O,NFDFQCUYFHCNBW-CCHMCBCZSA-N,14,5.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5390854,Gelsemine,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20-/m0/s1",CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-QJICHLCESA-N,12,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
5393144,"(5R)-5-(Morpholin-4-ylmethyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one",324.29,C13H16N4O6,"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7-/t11-/m1/s1",C1COCCN1C[C@@H]2CN(C(=O)O2)/N=C\\C3=CC=C(O3)[N+](=O)[O-],YVQVOQKFMFRVGR-DKTFCQPKSA-N,7,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5398649,"5,7-Dihydroxy-4-phenylcoumarin",254.24,C15H10O4,"InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H",C1=CC=C(C=C1)C2=CC(=O)OC3=CC(=CC(=C23)O)O,HUQKUJNSVHEHIH-UHFFFAOYSA-N,8,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5399376,4-Hydroxy-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide,282.34,C17H18N2O2,"InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11-",CC(C)C1=CC=C(C=C1)/C=N\\NC(=O)C2=CC=C(C=C2)O,IKPPIUNQWSRCOZ-WQRHYEAKSA-N,8,3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
5406157,1-Methyl-9H-beta-carboline-3-carboxylic acid,226.23,C13H10N2O2,"InChI=1S/C13H10N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-6,15H,1H3,(H,16,17)",CC1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2,MFEZJNMQTQMDRQ-UHFFFAOYSA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5409279,7-Hydroxy-4-benzopyrone,162.14,C9H6O3,"InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H",C1=CC2=C(C=C1O)OC=CC2=O,WVJCRTSTRGRJJT-UHFFFAOYSA-N,8,1.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5413034,"7,8-Dihydroxy-4-phenyl-2H-chromen-2-one",254.24,C15H10O4,"InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H",C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3O)O,JRVIIPJSVKTPBK-UHFFFAOYSA-N,8,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
5420804,"Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-, (1aR,4E,7aS,10aS,10bR)-",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13+,15+/m0/s1",C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-ZRPLFPEYSA-N,11,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
5420805,"Germacra-1(10),11(13)-dien-12-oic acid, 4,5-alpha-epoxy-6-beta-hydroxy-, gamma-lactone",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1",C/C/1=C/CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-QLIGOWBFSA-N,10,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
5442665,N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide,387.4,C23H21N3O3,"InChI=1S/C23H21N3O3/c1-29-20-11-9-17(10-12-20)14-21(26-22(27)19-7-3-2-4-8-19)23(28)25-16-18-6-5-13-24-15-18/h2-15H,16H2,1H3,(H,25,28)(H,26,27)/b21-14-",COC1=CC=C(C=C1)/C=C(/C(=O)NCC2=CN=CC=C2)\\NC(=O)C3=CC=CC=C3,KKDANILRTKQMGA-STZFKDTASA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
5447130,Nitrofurazone,198.14,C6H6N4O4,"InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+",C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N,IAIWVQXQOWNYOU-FPYGCLRLSA-N,16,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
5458184,"Acetamide, N-(5-fluoro-2-phenoxyphenyl)-N-((2-methoxy-5-(methoxy-11C)phenyl)methyl)-",394.4,C23H22FNO4,"InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3/i3-1",CC(=O)N(CC1=C(C=CC(=C1)OC)O[11CH3])C2=C(C=CC(=C2)F)OC3=CC=CC=C3,DCRZYADKQRHHSF-KTXUZGJCSA-N,9,4.3,3,2,NA,NA,NA,1,NA,NA,258,172,NA,NA,NA,86,NA,NA,3,6
5458190,Catharanthine,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1",CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-NQZBTDCJSA-N,9,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
5458201,"(3As,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one",232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-/t13-,14+/m0/s1",C/C/1=C/CC/C(=C\\[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C,HRYLQFBHBWLLLL-IKTIWSOHSA-N,7,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
5458294,"[(2R,7R,9R,10R,11S)-11-Acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17?,18-,19?/m1/s1",CC1=C[C@@H]2[C@](CC1)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-WGTJCWDGSA-N,8,0.2,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
5458385,Cytochalasin e,495.6,C28H33NO7,"InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C,LAJXCUNOQSHRJO-ZYGJITOWSA-N,14,3.5,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
5458396,Schembl22649040,480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21?,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1(C4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-GIZPEXAFSA-N,7,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
5458402,"Methyl (1R,12R,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4+/t16-,18+,19+,22?/m0/s1",C/C=C/1\\CN2[C@@H]3C[C@@H]1C([C@H]2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC,IWEYXWIPVZEVPT-PFERTEKCSA-N,3,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
5458421,"[(1S,2R,4S,9R,10R,11S,12R)-11-Acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16+,17+,18+,19+/m0/s1",CC1=CC2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-TYCSSJOFSA-N,4,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
5458428,Cytochalasin D,507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-JHADDHBZSA-N,14,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
5458510,3-Acetyldeoxynivalenol,338.4,C17H22O7,"InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO,ADFIQZBYNGPCGY-HTJQZXIKSA-N,9,-0.1,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
5458519,(+)-Ibogamine,280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13+,16+,19+/m0/s1",CC[C@@H]1C[C@H]2C[C@H]3[C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-HAELCTKSSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
5458555,"(1R,14S)-9,20,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol",608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1",CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC,IIQSJHUEZBTSAT-WDYNHAJCSA-N,3,6.1,5,NA,NA,NA,NA,2,NA,NA,356,NA,NA,NA,NA,142,NA,NA,2,7
5458585,"30-Ethyl-33-[(E,1S,2S)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m0/s1",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@H]([C@@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-WCIOLWJGSA-N,9,7.5,53,10,18,43,2,99,14,NA,2198,415,747,1784,83,4107,581,NA,7,239
5458626,"(2R,42R,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-Hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone",934.6,C41H26O26,"InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34-,35-,36?/m1/s1",C1C2[C@H](C3[C@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,UDYKDZHZAKSYCO-OHJDNFKWSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
5458653,"4,5-Dichloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene",239.6,C10H13Cl3,"InChI=1S/C10H13Cl3/c1-7-6-10(2,13)9(12)5-8(7)3-4-11/h3-4,9H,5-6H2,1-2H3/b4-3+",CC1=C(CC(C(C1)(C)Cl)Cl)/C=C/Cl,LAOVFJOKZZYETK-ONEGZZNKSA-N,4,3.4,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,NA,NA,NA,NA,NA,1,2
5458730,"[(3R,5R,6S,7R,8E,10R,11R,12Z,14E)-6-Hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19-,24-,25-,27+,29-/m1/s1",C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-DKYKOWGKSA-N,5,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
5458769,"[(1S,3S,5E,8E,13E,17R,21R,23R,25S)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20-,31-22+/t28-,32-,33?,34?,35-,36+,37-,38+,43?,46+,47?/m1/s1",CCC/C=C/C=C/C(=O)OC1/C(=C/C(=O)OC)/CC2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C\\C(=O)OC)/CC(O4)/C=C/C(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-VUHCRTQMSA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
5458876,DSSTox_GSID_40652,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15?/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3C24[C@H]1CCC(O3)(OO4)C)C,BLUAFEHZUWYNDE-GEURJLFFSA-N,11,2.8,16,5,1,2,NA,17,NA,NA,723,226,45,90,NA,768,NA,NA,5,41
5458879,N-Coumaroyl serotonin,322.4,C19H18N2O3,"InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+",C1=CC(=CC=C1/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O,WLZPAFGVOWCVMG-FPYGCLRLSA-N,9,2.2,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
5458893,"(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13?,14-,17?,19?,20?,21?/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-HNQWYIDQSA-N,6,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
5458896,Scirpusin A,470.5,C28H22O7,"InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+",C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O,VJVQHVVOEFJLIO-DAFODLJHSA-N,5,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
5458921,"(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2S,4R,5S,6R)-2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35-/m0/s1",C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-AWTFLTMUSA-N,4,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
5458931,Andro,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+",CC12CCC(C(C1CCC(=C)C2C/C=C/3\\C(COC3=O)O)(C)CO)O,BOJKULTULYSRAS-WLRTZDKTSA-N,6,2.2,3,NA,NA,NA,NA,3,NA,NA,210,NA,NA,NA,NA,210,NA,NA,2,6
5458935,"(3S,4Ar,6aR,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30?/m0/s1",C[C@]12CCC(C[C@H]1C3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C,GGGUGZHBAOMSFJ-MKWCDXGHSA-N,4,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
5458999,Scirpusin B,486.5,C28H22O8,"InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+",C1=CC(=C(C=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O,MTYSFTYBAMMIGE-HNQUOIGGSA-N,6,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
5459010,Kusaginin,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-QPJJXVBHSA-N,6,-0.5,9,NA,NA,2,NA,9,NA,NA,579,NA,NA,129,NA,579,NA,NA,3,20
5459085,"(1r,2r)-2-[(2s,4e,6e,8r,9s,11r,13s,15s,16s)-7-Cyano-8,16-Dihydroxy-9,11,13,15-Tetramethyl-18-Oxooxacyclooctadeca-4,6-Dien-2-Yl]cyclopentanecarboxylic Acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1",C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C/C=C/C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C,OJCKRNPLOZHAOU-RSXXJMTFSA-N,6,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
5459105,Squamocin G,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30-,31+,32-,33-,34-,35-,36-/m0/s1",CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@H](CCCCCCCCCC[C@@H](CC3=CC(OC3=O)C)O)O)O,MBABCNBNDNGODA-TVIWBYDISA-N,7,9.7,NA,1,NA,NA,NA,1,2,NA,NA,78,NA,NA,NA,78,155,NA,3,4
5459111,"(3S,4S,6R)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28?/m0/s1",CC12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-HOWPHSCPSA-N,5,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
5459119,"[(2R,3R,6S,8R,9R,10R,13S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21?,22-,24+,25?,27-,28?,29-,30+,33-,34+,35-,36?,37+/m1/s1",CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-YPHJBQGESA-N,4,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
5459151,"(2S,3R,5R,10R,13R)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22?,24+,25+,26+,27?/m0/s1",C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C1(CCC2[C@](C)(C(CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-WCSUJQKGSA-N,6,0.5,2,1,NA,1,NA,4,NA,NA,144,72,NA,72,NA,287,NA,NA,4,8
5459162,"(2R)-4-[(2S)-9-[5-[1,4-Dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one",638.9,C37H66O8,"InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30?,31?,32?,33?,34?,35?,36?/m1/s1",CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCC[C@@H](CC3=C[C@H](OC3=O)C)O)O)O)O,HKMBLJVHVBJAIH-VCWFTESGSA-N,5,8.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
5459169,Eupalmerin acetate,376.5,C22H32O5,"InChI=1S/C22H32O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9,14,17-20H,3,6-8,10-12H2,1-2,4-5H3/b13-9+/t14-,17-,18+,19+,20+,22+/m0/s1",C[C@H]1CCC/C(=C/CC[C@@]2([C@H](O2)C[C@@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)C)/C,KSMMWIWWLQEPOL-OFHJXLIGSA-N,5,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
5459175,"(2S,3R,4R,6S,18R)-18-Hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",482.5,C28H26N4O4,"InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18+,25-,27-,28+/m1/s1",C[C@@]12[C@@H]([C@@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@H](NC6=O)O)NC)OC,PBCZSGKMGDDXIJ-VDKBNTJGSA-N,6,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
5459211,Aztreonam,435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7-/m0/s1",C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N,WZPBZJONDBGPKJ-IYZXUIDESA-N,14,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
5459219,Flavopiridol,401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m1/s1",CN1CC[C@H]([C@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-PXAZEXFGSA-N,9,3.3,8,NA,NA,7,NA,10,1,NA,466,NA,NA,408,NA,583,58,NA,4,26
5459308,Sinomenine,329.4,C19H23NO4,"InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1",CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC,INYYVPJSBIVGPH-QHRIQVFBSA-N,12,2.2,3,NA,NA,2,NA,4,NA,NA,190,NA,NA,127,NA,254,NA,NA,3,9
5459346,Papaveroline,283.28,C16H13NO4,"InChI=1S/C16H13NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-4,6-8,18-21H,5H2",C1=CC(=C(C=C1CC2=NC=CC3=CC(=C(C=C32)O)O)O)O,MXQKCNCLQIHHJA-UHFFFAOYSA-N,8,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
5459802,L-Dopachrome,193.16,C9H7NO4,"InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/t6-/m0/s1",C1[C@H](NC2=CC(=O)C(=O)C=C21)C(=O)O,VJNCICVKUHKIIV-LURJTMIESA-N,7,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5459811,"(S)-2,3-Epoxysqualene",426.7,C30H50O,"InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1",CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H]1C(O1)(C)C)/C)/C)C,QYIMSPSDBYKPPY-RSKUXYSASA-N,8,10.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
5459840,20-Hydroxyecdysone,480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1",C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-YPVLXUMRSA-N,14,0.5,4,1,NA,5,NA,11,NA,NA,243,61,NA,304,NA,668,NA,NA,4,21
5459861,Glycerophosphoethanolamine,215.14,C5H14NO6P,"InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1",C(COP(=O)(O)OC[C@H](CO)O)N,JZNWSCPGTDBMEW-YFKPBYRVSA-N,7,-5.5,10,2,2,2,NA,7,NA,NA,690,138,138,138,NA,483,NA,NA,5,23
5459896,Cycasin,252.22,C8H16N2O7,"InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1",C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-],YHLRMABUJXBLCK-LBCXAKKBSA-N,11,-2.6,10,19,NA,3,NA,22,18,1,713,1355,NA,214,NA,1569,1284,71,6,73
5459918,N(1)-(5-Phospho-D-ribosyl)glycinamide,286.18,C7H15N2O8P,"InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1",C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CN)O)O)OP(=O)(O)O,OBQMLSFOUZUIOB-HJZCUYRDSA-N,6,-6.8,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
5460005,2-Deoxy-D-ribose,134.13,C5H10O4,"InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1",C(C=O)[C@@H]([C@@H](CO)O)O,ASJSAQIRZKANQN-CRCLSJGQSA-N,8,-2.3,11,3,NA,12,NA,30,1,NA,639,174,NA,697,NA,1743,58,NA,5,57
5460026,beta-Gentiobiose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-CQUJWQHSSA-N,4,-4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5460048,Triglyceride,176.12,C6H8O6,"InChI=1S/C6H8O6/c7-3-10-1-6(12-5-9)2-11-4-8/h3-6H,1-2H2",C(C(COC=O)OC=O)OC=O,UFTFJSFQGQCHQW-UHFFFAOYSA-N,6,0,203,95,6,41,NA,120,5,2,6227,2914,184,1258,NA,3681,153,61,7,472
5460185,Diphthamide,298.36,C13H24N5O3,"InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10+/m0/s1",C[N+](C)(C)[C@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N,FOOBQHKMWYGHCE-VHSXEESVSA-O,5,-3.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
5460194,2-O-alpha-Mannosyl-D-glycerate,268.22,C9H16O9,"InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4-,5-,6+,7+,9-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)C(=O)O)O)O)O)O,DDXCFDOPXBPUJC-SAYMMRJXSA-N,5,-3.1,2,NA,1,4,NA,3,NA,NA,167,NA,84,334,NA,251,NA,NA,4,10
5460323,CID 5460323,90.08,C2H6N2O2,"InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3+",C/[N+](=N\\CO)/[O-],BJNBRIBHKLJMAG-ONEGZZNKSA-N,9,-0.8,9,14,NA,1,NA,21,13,NA,569,885,NA,63,NA,1328,822,NA,5,58
5460362,D-Alanyl-D-alanine,160.17,C6H12N2O3,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1",C[C@H](C(=O)N[C@H](C)C(=O)O)N,DEFJQIDDEAULHB-QWWZWVQMSA-N,8,-3.3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
5460366,"[(2S,5R)-3,4-Dihydroxy-2-(hydroxymethyl)-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4?,5?,6+/m1/s1",C([C@@H]1C(C([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O,YXWOAJXNVLXPMU-IHKGAJJJSA-N,0,-5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
5460407,L-Threonic acid,136.1,C4H8O5,"InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/t2-,3+/m0/s1",C([C@@H]([C@H](C(=O)O)O)O)O,JPIJQSOTBSSVTP-STHAYSLISA-N,9,-2.1,7,NA,NA,3,NA,4,NA,NA,511,NA,NA,219,NA,292,NA,NA,3,14
5460417,Extracted from algae,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7-,24-13-,27-14-,28-15-",CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C\\C)/C(C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,NNMALANKTSRILL-TVAGDDIRSA-N,3,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
5460446,"5-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid",911.7,C27H44N7O20P3S,"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14-,19-,20-,21?,25-,27?/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O,CABVTRNMFUVUDM-BCWMGKIOSA-N,4,-6.6,8,NA,NA,1,NA,3,NA,NA,495,NA,NA,62,NA,186,NA,NA,3,12
5460495,3-Acetamidopropanal,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8)",CC(=O)NCCC=O,ARJPPNFIEQKVBB-UHFFFAOYSA-N,7,-1,1,NA,NA,1,NA,1,NA,NA,88,NA,NA,88,NA,88,NA,NA,3,3
5460664,"[(E)-5-(5,5,8a-Trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] phosphono hydrogen phosphate",450.4,C20H36O7P2,"InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/b15-11+",C/C(=C\\COP(=O)(O)OP(=O)(O)O)/CCC1C(=C)CCC2C1(CCCC2(C)C)C,JCAIWDXKLCEQEO-RVDMUPIBSA-N,3,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5460671,Pyrrolysine,255.31,C12H21N3O3,"InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1",C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N,ZFOMKMMPBOQKMC-KXUCPTDWSA-N,5,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5460672,L-Threose,120.1,C4H8O4,"InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m0/s1",C([C@@H]([C@H](C=O)O)O)O,YTBSYETUWUMLBZ-IMJSIDKUSA-N,4,-2.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
5460681,"2-(3,4-Dihydroxyphenyl)-2-oxoacetic acid",182.13,C8H6O5,"InChI=1S/C8H6O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,9-10H,(H,12,13)",C1=CC(=C(C=C1C(=O)C(=O)O)O)O,HNZXTILLSIEXRZ-UHFFFAOYSA-N,2,1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
5460703,Vitamin D4,398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1",C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,DIPPFEXMRDPFBK-JPWDPSJFSA-N,6,8.2,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
5460723,Carbamoyl,44.033,CH2NO,"InChI=1S/CH2NO/c2-1-3/h(H2,2,3)",[C](=O)N,KKFDJZZADQONDE-UHFFFAOYSA-N,3,-0.5,5,1,1,NA,NA,2,NA,NA,326,65,65,NA,NA,131,NA,NA,4,9
5460752,Prostane,280.5,C20H40,"InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20-/m0/s1",CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC,UKVVPDHLUHAJNZ-PMACEKPBSA-N,4,10.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,1,2
5460769,Bleomycin,1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-UAPAGMARSA-O,16,-7.5,5,1,1,1,NA,17,1,NA,195,39,39,69,NA,664,39,NA,6,26
5460803,Tyrosine radical,180.18,C9H10NO3,"InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)",C1=CC(=CC=C1CC(C(=O)O)N)[O],BSOLAQMZTBVZLA-UHFFFAOYSA-N,3,-2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
5460988,Gadelaidic acid,310.5,C20H38O2,"InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11+",CCCCCCCCCC/C=C/CCCCCCCC(=O)O,LQJBNNIYVWPHFW-VAWYXSNFSA-N,7,7.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5460995,cis-Parinaric acid,276.4,C18H28O2,"InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9-",CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC(=O)O,IJTNSXPMYKJZPR-ZSCYQOFPSA-N,7,5.9,1,NA,NA,1,NA,2,NA,NA,73,NA,NA,73,NA,145,NA,NA,3,4
5461025,Noviose,192.21,C8H16O5,"InChI=1S/C8H16O5/c1-8(2,12)7(13-3)6(11)5(10)4-9/h4-7,10-12H,1-3H3/t5-,6-,7+/m0/s1",CC(C)([C@@H]([C@H]([C@H](C=O)O)O)OC)O,VXFVJCLMUVIKKX-LYFYHCNISA-N,4,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5461103,L-Thyronine,273.28,C15H15NO4,"InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC2=CC=C(C=C2)O,KKCIOUWDFWQUBT-AWEZNQCLSA-N,8,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
5461698,"Benzyl 3-[6-[[2-(butylamino)-1-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]-hexylamino]-6-oxohexyl]-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate",931.1,C54H66N4O10,"InChI=1S/C54H66N4O10/c1-6-8-10-19-34-58(50(51(61)55-32-9-7-2)43-30-31-45(67-37-47(60)65-4)44(35-43)52(62)66-5)46(59)25-18-13-20-33-57-38(3)48(53(63)68-36-39-21-14-11-15-22-39)49(56-54(57)64)42-28-26-41(27-29-42)40-23-16-12-17-24-40/h11-12,14-17,21-24,26-31,35,49-50H,6-10,13,18-20,25,32-34,36-37H2,1-5H3,(H,55,61)(H,56,64)",CCCCCCN(C(C1=CC(=C(C=C1)OCC(=O)OC)C(=O)OC)C(=O)NCCCC)C(=O)CCCCCN2C(=C(C(NC2=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5)C,LDECUSDQMXVUMP-UHFFFAOYSA-N,6,9.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
5461877,"8-(Dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione",301.37,C16H22N4O2,"InChI=1S/C16H22N4O2/c1-3-8-20-14-12(15(21)19(2)16(20)22)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)/i2-1",CCCN1C2=C(C(=O)N(C1=O)[11CH3])NC(=N2)C(C3CC3)C4CC4,RGDOXQAJXVTNRP-JVVVGQRLSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
5461878,"1,3-Dimethyl-7-(111C)methyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]purine-2,6-dione",385.4,C19H22N4O5,"InChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+/i1-1",CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC)[11CH3],KIAYWZXEAJWSGJ-NWHGENIKSA-N,4,1.8,NA,NA,1,3,NA,NA,NA,NA,NA,NA,87,260,NA,NA,NA,NA,2,4
5461879,Cpfpx,321.38,C16H23FN4O2,"InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)/i17-1",CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCC[18F],GGGMDKJPUXTDAW-SJPDSGJFSA-N,10,3.8,1,NA,2,1,NA,2,NA,NA,82,NA,164,82,NA,164,NA,NA,4,6
5461888,"[4-O-Methyl-11C]-8-[(E)-2-(3,4-Dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione",383.4,C20H24N4O4,"InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+/i4-1",CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)O[11CH3])OC)C,IQVRBWUUXZMOPW-UAMCPJIESA-N,2,2.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
5462077,Meso-Hexamethylpropyleneamine oxime,272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11-,17-12-/t9-,10-/m1/s1",C[C@@H](NCC(CN[C@@H](/C(=N\\O)/C)C)(C)C)/C(=N\\O)/C,BPNZYADGDZPRTK-PYMRXLQTSA-N,5,1.4,16,8,NA,3,NA,1,NA,6,1141,571,NA,214,NA,71,NA,428,5,34
5462124,[11C]Harmine,211.25,C13H12N2O,"InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/i2-1",CC1=NC=CC2=C1NC3=C2C=CC(=C3)O[11CH3],BXNJHAXVSOCGBA-JVVVGQRLSA-N,5,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5462193,Kaempferol-3-O-galactoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O,JPUKWEQWGBDDQB-UHFFFAOYSA-N,7,0.7,1,1,NA,NA,NA,1,NA,NA,89,89,NA,NA,NA,89,NA,NA,3,3
5462199,5-{[2-(3-{3-[({[({[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-5-oxopent-3-enoic acid,879.6,C26H40N7O19P3S,"InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+",CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O,URTLOTISFJPPOU-HWKANZROSA-N,6,-5.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,2,2
5462310,Carbon,12.011,C,InChI=1S/C,[C],OKTJSMMVPCPJKN-UHFFFAOYSA-N,12,0.6,462,119,28,229,2,405,38,11,14002,3606,849,6940,61,12274,1152,333,8,1294
5462328,Heroin,369.4,C21H23NO5,"InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1",CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C,GVGLGOZIDCSQPN-PVHGPHFFSA-N,15,1.5,11,14,4,27,6,31,14,1,444,565,161,1090,242,1251,565,40,8,108
5462429,CID 5462429,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16+,17-,19-,20-/m0/s1",CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2C[C@H]([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-ICFOCEFXSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
5462442,Huperzine b,256.339,C16H20N2O,"InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1",CC1=C[C@H]2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4,YYWGABLTRMRUIT-HWWQOWPSSA-N,12,0.6,6,NA,NA,NA,NA,2,NA,NA,508,NA,NA,NA,NA,169,NA,NA,2,8
5462443,Lycodine,242.36,C16H22N2,"InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1",C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4,JJPMUZRSJKMFRK-OQMKEHIESA-N,4,2.6,4,NA,NA,NA,NA,NA,NA,NA,334,NA,NA,NA,NA,NA,NA,NA,1,4
5462445,Lycopodine,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-14H,2-10H2,1H3/t11-,12+,13-,14-,16-/m1/s1",C[C@@H]1C[C@H]2CC(=O)[C@H]3CCCN4[C@]3(C1)[C@@H]2CCC4,BCZFSDNVXODRAJ-JTTNIQEDSA-N,6,2.6,4,NA,NA,1,NA,2,NA,NA,341,NA,NA,85,NA,171,NA,NA,3,7
5462447,"(1R,9S,10S,16R)-14,16-Dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one",274.4,C17H26N2O,"InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13+,17-/m1/s1",C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)[C@H]2CCCN4C,HXJHQEWSHQXRPH-ZOPJHEKZSA-N,3,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5462471,Damgo,513.6,C26H35N5O6,"InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1",C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,HPZJMUBDEAMBFI-WTNAPCKOSA-N,10,0.2,5,2,1,2,NA,5,2,NA,283,113,57,113,NA,283,113,NA,6,17
5462501,Enalaprilat,348.4,C18H24N2O5,"InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1",C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O,LZFZMUMEGBBDTC-QEJZJMRPSA-N,15,-0.7,2,NA,NA,NA,NA,1,NA,NA,116,NA,NA,NA,NA,58,NA,NA,2,3
5462508,Normorphine,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1",C1CN[C@@H]2CC3=C4[C@@]15[C@H]2C=C[C@@H]([C@@H]5OC4=C(C=C3)O)O,ONBWJWYUHXVEJS-ZTYRTETDSA-N,13,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
5462814,Azodicarbonamide,116.08,C2H4N4O2,"InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+",C(=O)(N)/N=N/C(=O)N,XOZUGNYVDXMRKW-AATRIKPKSA-N,16,-1,1,9,NA,NA,NA,29,3,NA,67,603,NA,NA,NA,1943,201,NA,4,42
5462835,"2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone",266.25,C11H14N4O4,"InChI=1S/C11H14N4O4/c1-11(2,3)7-12-13-9-5-4-8(14(16)17)6-10(9)15(18)19/h4-7,13H,1-3H3/b12-7+",CC(C)(C)/C=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],ORILNCDDCQWASM-KPKJPENVSA-N,4,2.2,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
5462874,Trilinolenin,873.3,C57H92O6,"InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,54H,4-6,13-15,22-24,31-53H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC,UBEIMDKGOYBUKT-FLIQGJDUSA-N,8,18.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
5462977,Diethyl azodicarboxylate,174.15,C6H10N2O4,"InChI=1S/C6H10N2O4/c1-3-11-5(9)7-8-6(10)12-4-2/h3-4H2,1-2H3/b8-7+",CCOC(=O)/N=N/C(=O)OCC,FAMRKDQNMBBFBR-BQYQJAHWSA-N,5,1.7,5,1,NA,1,NA,18,1,NA,275,55,NA,55,NA,991,55,NA,5,26
5463075,Trierucin,1053.7,C69H128O6,"InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-",CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC,XDSPGKDYYRNYJI-IUPFWZBJSA-N,9,28.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5463459,"1,2-Dichloropropene",110.97,C3H4Cl2,"InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2-",C/C(=C/Cl)/Cl,PPKPKFIWDXDAGC-IHWYPQMZSA-N,11,2.1,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
5463781,Z-Dimethomorph,387.9,C21H22ClNO4,"InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14-",COC1=C(C=C(C=C1)/C(=C\\C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC,QNBTYORWCCMPQP-JXAWBTAJSA-N,12,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5463854,3-Hydroxymorphinan,243.34,C16H21NO,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1",C1CC[C@@]23CCN[C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O,IYNWSQDZXMGGGI-NUEKZKHPSA-N,7,2.6,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,244,NA,162,81,NA,3,6
5464032,"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-3-phenyl-N-sulfooxypropanimidothioate",423.5,C15H21NO9S2,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1",C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,CKIJIGYDFNXSET-OOMJLXHVSA-N,4,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
5464076,"2,2'-Azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid",514.6,C18H18N4O6S4,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+",CCN\\1C2=C(C=C(C=C2)S(=O)(=O)O)S/C1=N/N=C\\3/N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC,ZTOJFFHGPLIVKC-YAFCTCPESA-N,6,2.5,105,7,1,13,NA,89,2,NA,5394,360,51,668,NA,4574,103,NA,6,217
5464078,gamma-Mangostin,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C,VEZXFTKZUMARDU-UHFFFAOYSA-N,11,5.9,4,NA,NA,2,NA,3,NA,NA,293,NA,NA,146,NA,219,NA,NA,3,9
5464098,Succinyl dihydroartemisinin,384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18?,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-JQXDXKTESA-N,12,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
5464105,Nitecapone,265.22,C12H11NO6,"InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3",CC(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C(=O)C,UPMRZALMHVUCIN-UHFFFAOYSA-N,12,1.2,3,NA,NA,20,NA,2,2,NA,225,NA,NA,1500,NA,150,150,NA,4,27
5464263,Cefepime(1+),481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12+/t13-,17-/m1/s1",C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-FKULVZFESA-O,3,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
5464343,Imidapril,405.4,C20H27N3O6,"InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1",CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O,KLZWOWYOHUKJIG-BPUTZDHNSA-N,11,-0.7,3,2,NA,2,NA,1,1,NA,194,129,NA,129,NA,65,65,NA,5,9
5464381,Velutin,314.29,C17H14O6,"InChI=1S/C17H14O6/c1-21-10-6-12(19)17-13(20)8-14(23-16(17)7-10)9-3-4-11(18)15(5-9)22-2/h3-8,18-19H,1-2H3",COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O,ROCUOVBWAWAQFD-UHFFFAOYSA-N,6,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
5464421,"(3R,7S)-15-Hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one",354.3,C19H14O7,"InChI=1S/C19H14O7/c1-22-10-4-3-9(20)14-16(21)15-11(23-2)7-12-13(18(15)26-17(10)14)8-5-6-24-19(8)25-12/h3-8,19-20H,1-2H3/t8-,19+/m1/s1",COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C4C(=C3O2)[C@H]5C=CO[C@H]5O4)OC,VVRUNWFPOWIBDY-YLVJLNSGSA-N,3,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5464436,"7-[(4E)-3-(Aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid",389.4,C18H20FN5O4,"InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14-",CO/N=C\\1/CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F,ZRCVYEYHRGVLOC-HMAPJEAMSA-N,13,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
5464454,Morelloflavone,556.5,C30H20O11,"InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)O,GFWPWSNIXRDQJC-LMSSTIIKSA-N,7,4.5,2,1,NA,1,NA,1,NA,NA,153,77,NA,77,NA,77,NA,NA,4,5
5464497,Mast cell degranulating peptide (Vespula lewisii),1478.9,C70H131N19O15,"InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)N,MASXKPLGZRMBJF-HDSAQESISA-N,5,1,3,NA,NA,NA,NA,4,NA,NA,189,NA,NA,NA,NA,252,NA,NA,2,7
5466794,"2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one",401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3",CN1CCC(C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-UHFFFAOYSA-N,9,3.3,8,NA,NA,7,NA,10,1,NA,466,NA,NA,408,NA,583,58,NA,4,26
5466987,"2-[(E)-[1-(2-Amino-1,3-thiazol-4-yl)-2-[(2-methyl-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+",CC1C(C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N,WZPBZJONDBGPKJ-CAOOACKPSA-N,10,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
5467200,"2,3-Dehydrosilybin",480.4,C25H20O10,"InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,BVKQRAYKLBRNIK-UHFFFAOYSA-N,8,3.1,3,NA,NA,1,NA,1,NA,NA,228,NA,NA,76,NA,76,NA,NA,3,5
5468049,3-Aminopyridine-2-carboxaldehyde thiosemicarbazone,195.25,C7H9N5S,"InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4-",C1=CC(=C(N=C1)/C=N\\NC(=S)N)N,XMYKNCNAZKMVQN-WCIBSUBMSA-N,7,-0.2,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,151,NA,NA,2,3
5468480,"(1R,2R,5Z,12R,13S,16Z)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26?,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)CC/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-SLKXIYNCSA-N,4,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
5468522,Bakuchiol,256.399,C18H24O,"InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1",CC(=CCC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)C,LFYJSSARVMHQJB-QIXNEVBVSA-N,11,6.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
5468688,"[6-[(2R,4S,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31?,32+,33?,34-,35+,37+,38?,39+,40-,41-,42-,43?,46-/m1/s1",CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@@H]([C@@H]([C@H](O2)/C=C/C)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-WKSOANRISA-N,7,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
5468826,"1, Acanthifolicin deriv.",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27?,28+,30?,31+,32?,33-,34?,35?,36-,37?,38?,39?,41+,42+,43?,44?/m1/s1",CC1CC[C@]2(CCCCO2)OC1[C@@H](C)CC(C3C(=C)[C@H](C4[C@H](O3)CCC5(O4)CCC(O5)/C=C/[C@@H](C)C6CC(=CC7(O6)C(CC[C@H](O7)C[C@@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-IHRYTRHCSA-N,11,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
5469318,Salirasib,358.5,C22H30O2S,"InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+",CC(=CCC/C(=C/CC/C(=C/CSC1=CC=CC=C1C(=O)O)/C)/C)C,WUILNKCFCLNXOK-CFBAGHHKSA-N,11,7.2,3,1,NA,NA,NA,NA,NA,NA,203,68,NA,NA,NA,NA,NA,NA,2,4
5469424,Demethoxycurcumin,338.4,C20H18O5,"InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+",COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,HJTVQHVGMGKONQ-LUZURFALSA-N,10,3.3,21,3,NA,6,NA,14,3,NA,1375,196,NA,393,NA,917,196,NA,5,47
5469425,Didemethyl Curcumin,340.3,C19H16O6,"InChI=1S/C19H16O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h1-10,22-25H,11H2/b5-1+,6-2+",C1=CC(=C(C=C1/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,OJFGQVZAISEIPG-IJIVKGSJSA-N,6,2.5,3,NA,NA,NA,NA,2,NA,NA,260,NA,NA,NA,NA,173,NA,NA,2,5
5469426,Monodemethylcurcumin,354.4,C20H18O6,"InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+",COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O,FFRFJIZJLZXEJX-YPCIICBESA-N,8,2.9,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
5469565,N'-[(1E)-Pyridin-2-ylmethylene]isonicotinohydrazide,226.23,C12H10N4O,"InChI=1S/C12H10N4O/c17-12(10-4-7-13-8-5-10)16-15-9-11-3-1-2-6-14-11/h1-9H,(H,16,17)/b15-9+",C1=CC=NC(=C1)/C=N/NC(=O)C2=CC=NC=C2,WRHZTTISLCLBBE-OQLLNIDSSA-N,9,1,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,171,NA,NA,2,3
5469789,Panaxynol,244.37,C17H24O,"InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1",CCCCCCC/C=C\\CC#CC#C[C@H](C=C)O,UGJAEDFOKNAMQD-MQNTZWLQSA-N,11,5.5,3,NA,NA,NA,NA,3,NA,NA,217,NA,NA,NA,NA,217,NA,NA,2,6
5469881,"(Z)-4-[(2S,17S)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36?,37?,38-/m1/s1",CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45C6C[C@@H](C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-KJVLTGQBSA-N,5,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
5470187,Zerumbone,218.33,C15H22O,"InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+",C/C/1=C\\CC(/C=C/C(=O)/C(=C/CC1)/C)(C)C,GIHNTRQPEMKFKO-SKTNYSRSSA-N,10,3.9,3,1,NA,NA,NA,2,NA,NA,196,65,NA,NA,NA,131,NA,NA,3,6
5471129,"5-Hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one",676.7,C33H40O15,"InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3",CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O,TZJALUIVHRYQQB-UHFFFAOYSA-N,5,1.7,3,NA,NA,NA,NA,NA,NA,NA,243,NA,NA,NA,NA,NA,NA,NA,1,3
5471610,7-Epiclusianone,502.7,C33H42O4,"InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/b27-26-/t25-,32-,33+/m0/s1",CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(\\C3=CC=CC=C3)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C,KLFBRRJTELLZLW-RMKGZORESA-N,5,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
5472285,"(1R,4S,5E,5'R,6'R,7E,10S,11R,12S,14R,15S,16S,18R,19S,20R,21E,25S,26R,27S,29S)-4-Ethyl-11,12,15,19-tetrahydroxy-6'-(2-hydroxypropyl)-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28?,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",CC[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)CC(C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-QECWTJOCSA-N,7,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
5472440,Artepillin C,300.4,C19H24O3,"InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+",CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)/C=C/C(=O)O)C,KABCFARPAMSXCC-JXMROGBWSA-N,7,5.4,2,NA,NA,NA,NA,2,NA,NA,144,NA,NA,NA,NA,144,NA,NA,2,4
5472697,Rhuschalcone I,538.5,C32H26O8,"InChI=1S/C32H26O8/c1-38-24-13-14-25(29(36)17-24)27(34)15-7-21-5-11-23(12-6-21)40-32-18-26(30(37)19-31(32)39-2)28(35)16-8-20-3-9-22(33)10-4-20/h3-19,33,36-37H,1-2H3/b15-7+,16-8+",COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OC3=C(C=C(C(=C3)C(=O)/C=C/C4=CC=C(C=C4)O)O)OC)O,KGGDBGGPDRWGEC-BGPOSVGRSA-N,3,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5472699,Rhuschalcone IV,524.5,C31H24O8,"InChI=1S/C31H24O8/c1-38-30-18-29(37)25(27(35)15-7-20-4-10-22(33)11-5-20)17-31(30)39-23-12-13-24(28(36)16-23)26(34)14-6-19-2-8-21(32)9-3-19/h2-18,32-33,36-37H,1H3/b14-6+,15-7+",COC1=C(C=C(C(=C1)O)C(=O)/C=C/C2=CC=C(C=C2)O)OC3=CC(=C(C=C3)C(=O)/C=C/C4=CC=C(C=C4)O)O,AUWRGBKFYMBVIY-MKFXEVHTSA-N,3,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
5472867,"1,5-Bis(2-hydroxyphenyl)penta-1,4-dien-3-one",266.29,C17H14O3,"InChI=1S/C17H14O3/c18-15(11-9-13-5-1-3-7-16(13)19)12-10-14-6-2-4-8-17(14)20/h1-12,19-20H/b11-9+,12-10+",C1=CC=C(C(=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2O)O,YNVAHBUBGBLIEY-WGDLNXRISA-N,7,3.4,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
5473050,"3-Methoxy-4',5-dihydroxy-trans-stilbene",242.27,C15H14O3,"InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+",COC1=CC(=CC(=C1)O)/C=C/C2=CC=C(C=C2)O,KUWZXOMQXYWKBS-NSCUHMNNSA-N,10,3.5,1,NA,NA,1,NA,2,1,NA,80,NA,NA,80,NA,159,80,NA,4,5
5473603,"(4E,18E,20E)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+",CCC\\1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)/C=C/C(C(C(C(=O)C(C(C(C(=O)C(C(C(C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-MQCNKYSOSA-N,5,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
5474756,"[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxybut-3-enimidothioate",359.4,C10H17NO9S2,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-",C=CC/C(=N/OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O,PHZOWSSBXJXFOR-WDZFZDKYSA-N,1,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
5474986,Leucomycin A3,828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14-",CC1C/C=C/C=C\\C(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-LIACPWMRSA-N,7,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
5475158,Cinanserin,340.5,C20H24N2OS,"InChI=1S/C20H24N2OS/c1-22(2)15-8-16-24-19-12-7-6-11-18(19)21-20(23)14-13-17-9-4-3-5-10-17/h3-7,9-14H,8,15-16H2,1-2H3,(H,21,23)/b14-13+",CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2,RSUVYMGADVXGOU-BUHFOSPRSA-N,11,4.1,1,NA,1,NA,NA,1,NA,NA,70,NA,70,NA,NA,70,NA,NA,3,3
5475994,Piperazinyl,84.12,C4H8N2,InChI=1S/C4H8N2/c1-2-6-4-3-5-1/h1-4H2,C1C[N]CC[N]1,TVRJOYJWKHLCBI-UHFFFAOYSA-N,1,-1.5,NA,NA,NA,2,1,NA,2,NA,NA,NA,NA,138,69,NA,138,NA,3,5
5476249,Zygosporin A,507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14-",CC1C/C=C/C2C(C(=C)C(C3C2(C(/C=C\\C(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-WISUYLHISA-N,13,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
5476374,Morpholino,86.11,C4H8NO,InChI=1S/C4H8NO/c1-3-6-4-2-5-1/h1-4H2,C1COCC[N]1,CPEONABTMRSIKA-UHFFFAOYSA-N,4,-0.9,20,1,8,13,NA,62,NA,NA,1021,51,408,663,NA,3164,NA,NA,5,104
5477056,Conodurine,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=C4C=CC(=C5C6CC\\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-ZNLRHDTNSA-N,5,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5477212,Solanesol,631.1,C45H74O,"InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)C,AFPLNGZPBSKHHQ-MEGGAXOGSA-N,10,15.9,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,NA,NA,NA,2,2
5477380,Piflutixolum,451.5,C24H25F4NOS,"InChI=1S/C24H25F4NOS/c25-18-4-5-20-19(2-1-10-29-11-7-16(8-12-29)9-13-30)21-14-17(24(26,27)28)3-6-22(21)31-23(20)15-18/h2-6,14-16,30H,1,7-13H2/b19-2+",C1CN(CCC1CCO)CC/C=C/2\\C3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)C(F)(F)F,CCUOZZURYIZOKX-FQJNFEMKSA-N,6,5.9,NA,NA,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,2,2
5477635,Chembl4296873,905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+",CCC/C=C/C=C/C(=O)OC1/C(=C/C(=O)OC)/CC2CC(OC(=O)CC(CC3CC(C(C(O3)(CC4C/C(=C/C(=O)OC)/CC(O4)/C=C/C(C1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O,MJQUEDHRCUIRLF-KOWVOJLTSA-N,10,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
5477951,"Brefeldin, 7-epi",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7-",CC1CCC/C=C/C2CC(CC2C(/C=C\\C(=O)O1)O)O,KQNZDYYTLMIZCT-AQXDOAQYSA-N,8,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
5478841,H-Ala-Ala-Ala-Ala-Ala-OH,373.4,C15H27N5O6,"InChI=1S/C15H27N5O6/c1-6(16)11(21)17-7(2)12(22)18-8(3)13(23)19-9(4)14(24)20-10(5)15(25)26/h6-10H,16H2,1-5H3,(H,17,21)(H,18,22)(H,19,23)(H,20,24)(H,25,26)/t6-,7-,8-,9-,10-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N,XXAUOPDVAKGRPR-WYCDGMCDSA-N,6,-4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5478845,Ala-Ala-Ala,231.25,C9H17N3O4,"InChI=1S/C9H17N3O4/c1-4(10)7(13)11-5(2)8(14)12-6(3)9(15)16/h4-6H,10H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/t4-,5-,6-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N,BYXHQQCXAJARLQ-ZLUOBGJFSA-N,7,-4.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
5478883,Pepstatin,685.9,C34H63N5O9,"InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O,FAXGPCHRFPCXOO-LXTPJMTPSA-N,13,3,31,NA,NA,5,1,33,2,1,1788,NA,NA,288,58,1904,115,58,6,73
5478933,Ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate,473.6,C24H35N5O5,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1",CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N\\O)/N,ZXIBCJHYVWYIKI-PZJWPPBQSA-N,10,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
5478936,"[(1R)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate",538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29?,30+,31+/m1/s1",CC1=CNC(=C1C(=O)O[C@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-IIQXFSTASA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5479494,Chlorin e6,596.7,C34H36N4O6,"InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21-/m0/s1",CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C,OYINILBBZAQBEV-UWJYYQICSA-N,12,4.6,1,NA,NA,NA,NA,1,NA,NA,57,NA,NA,NA,NA,57,NA,NA,2,2
5479529,Cefuroxime,424.4,C16H16N4O8S,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1",CO/N=C(/C1=CC=CO1)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,JFPVXVDWJQMJEE-IZRZKJBUSA-N,15,-0.2,1,1,NA,NA,NA,2,1,NA,49,49,NA,NA,NA,98,49,NA,4,5
5479530,Ceftriaxone,554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-SPQHTLEESA-N,14,-1.3,22,21,9,22,NA,41,3,3,912,871,373,912,NA,1700,124,124,7,121
5479543,"l-685,458",672.9,C39H52N4O6,"InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34-/m1/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O,MURCDOXDAHPNRQ-ZJKZPDEISA-N,9,5.9,23,NA,NA,NA,NA,1,NA,NA,1734,NA,NA,NA,NA,75,NA,NA,2,24
5479989,"Butanediamide, N4-(5-(acetylamino)-1-((methylamino)carbonyl)pentyl)-N1-hydroxy-2-(((4-hydroxyphenyl)thio)methyl)-3-(2-methylpropyl)-, (2S-(N4(R*),2R*,3S*))-",510.6,C24H38N4O6S,"InChI=1S/C24H38N4O6S/c1-15(2)13-19(20(23(32)28-34)14-35-18-10-8-17(30)9-11-18)22(31)27-21(24(33)25-4)7-5-6-12-26-16(3)29/h8-11,15,19-21,30,34H,5-7,12-14H2,1-4H3,(H,25,33)(H,26,29)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1",CC(C)C[C@H]([C@H](CSC1=CC=C(C=C1)O)C(=O)NO)C(=O)N[C@@H](CCCCNC(=O)C)C(=O)NC,JXPAEGFEJLMUOM-HKBOAZHASA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
5480230,Norbinaltorphimine,661.8,C40H43N3O6,"InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1,APSUXPSYBJVPPS-YAUKWVCOSA-N,10,3.2,2,2,NA,5,1,4,4,NA,112,112,NA,281,56,225,225,NA,6,18
5480834,Volkensiflavone,540.5,C30H20O10,"InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m0/s1",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O,YOGANETYFUQWIM-LMSSTIIKSA-N,3,4.8,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
5481237,Kushenol C,438.5,C25H26O7,"InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m1/s1",CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)O)C(=C)C)C,WAAPHYJTKSTXSX-CQSZACIVSA-N,5,5.3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
5481476,"1,6,7-Trihydroxy-3-(hydroxymethyl)-2,8-bis(3-methylbut-2-enyl)xanthen-9-one",410.5,C24H26O6,"InChI=1S/C24H26O6/c1-12(2)5-7-15-14(11-25)9-18-21(23(15)28)24(29)20-16(8-6-13(3)4)22(27)17(26)10-19(20)30-18/h5-6,9-10,25-28H,7-8,11H2,1-4H3",CC(=CCC1=C(C2=C(C=C1CO)OC3=C(C2=O)C(=C(C(=C3)O)O)CC=C(C)C)O)C,HODIDERFBMZRHC-UHFFFAOYSA-N,1,5.4,4,NA,NA,2,NA,3,NA,NA,293,NA,NA,146,NA,220,NA,NA,3,9
5481591,Lamellarin N,499.5,C28H21NO8,"InChI=1S/C28H21NO8/c1-34-20-5-4-14(9-17(20)30)24-25-16-11-23(36-3)19(32)12-21(16)37-28(33)27(25)29-7-6-13-8-18(31)22(35-2)10-15(13)26(24)29/h4-12,30-32H,1-3H3",COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)O)OC)O)OC)O,POCZBHBFCIWCCV-UHFFFAOYSA-N,8,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
5481663,Narcissin,624.5,C28H32O16,"InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O,UIDGLYUNOUKLBM-GEBJFKNCSA-N,7,-1,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
5481948,Semilicoisoflavone B,352.3,C20H16O6,"InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3",CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C,LWZACZCRAUQSLH-UHFFFAOYSA-N,10,3.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5481949,Gancaonin H,420.5,C25H24O6,"InChI=1S/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3",CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C(=C3)O)OC(C=C4)(C)C)O)C,CCUZOQMNQONIMX-UHFFFAOYSA-N,7,5.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5481958,Mulberrin,422.5,C25H26O6,"InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)C,UWQYBLOHTQWSQD-UHFFFAOYSA-N,10,6.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
5481970,Norartocarpetin,286.24,C15H10O6,"InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H",C1=CC(=C(C=C1O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,ZSYPIPFQOQGYHH-UHFFFAOYSA-N,10,1.4,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
5481973,Neocyclomorusin,436.5,C25H24O7,"InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3",CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C,BKIVBOLDWRIFMA-UHFFFAOYSA-N,5,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
5481990,"1-Piperazinepentanamide, N-((1S,2R)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)-2-(((1,1-dimethylethyl)amino)carbonyl)-4-(furo(2,3-b)pyridin-5-ylmethyl)-gamma-hydroxy-alpha-(phenylmethyl)-, (alphaR,gammaS,2S)-",653.8,C38H47N5O5,"InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,34+/m1/s1",CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6,UBUFVRJUGFJQSI-PPJSLLJVSA-N,9,3.5,2,NA,NA,NA,NA,4,NA,NA,138,NA,NA,NA,NA,276,NA,NA,2,6
5483079,"N,N'-Bis[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide",744.9,C34H52N18O2,"InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19-,46-20-,47-21-,48-22-",C/C(=N/N=C(N)N)/C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)/C(=N\\N=C(N)N)/C)/C(=N\\N=C(N)N)/C)/C(=N\\N=C(N)N)/C,PWDYHMBTPGXCSN-MPLWBOJPSA-N,6,-0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
5483640,Semidehydroascorbic acid,175.12,C6H7O6,"InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2/t2-,5+/m0/s1",C([C@@H]([C@@H]1C(=O)C(=C(O1)[O])O)O)O,LHFJOBMTAJJOTB-JLAZNSOCSA-N,6,-1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
5484352,L-Alanyl-L-alanine,160.17,C6H12N2O3,"InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)O)N,DEFJQIDDEAULHB-IMJSIDKUSA-N,8,-3.3,5,1,NA,1,NA,2,NA,NA,355,71,NA,71,NA,142,NA,NA,4,9
5484385,Pachymic acid,528.8,C33H52O5,"InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1",CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O,VDYCLYGKCGVBHN-DRCQUEPLSA-N,7,7.2,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,NA,NA,NA,NA,NA,1,2
5484444,"(R)-[(2S,5S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m1/s1",COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@H]4C=C)O,LOUPRKONTZGTKE-WTLRTRQQSA-N,12,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,620,191,NA,5,106
5484725,"(2R,3S)-1-[(7-Methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol",277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m0/s1",CC1=C2CCCC2=C(C=C1)OC[C@@H]([C@H](C)NC(C)C)O,VFIDUCMKNJIJTO-BBRMVZONSA-N,10,3.3,2,NA,NA,1,NA,1,NA,NA,124,NA,NA,62,NA,62,NA,NA,3,4
5484727,Trandolapril,430.5,C24H34N2O5,"InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1",CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O,VXFJYXUZANRPDJ-WTNASJBWSA-N,15,2,2,1,2,1,NA,2,NA,NA,119,59,119,59,NA,119,NA,NA,5,8
5484731,Morphine-3-glucuronide,461.5,C23H27NO9,"InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](C=C4)O,WAEXKFONHRHFBZ-ZXDZBKESSA-N,10,-3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,1,1
5485188,Thiamethoxam,291.72,C8H10ClN5O3S,"InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8-",CN\\1COCN(/C1=N\\[N+](=O)[O-])CC2=CN=C(S2)Cl,NWWZPOKUUAIXIW-FLIBITNWSA-N,14,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
5485199,Dermorphin,802.9,C40H50N8O10,"InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/t23-,29+,30+,31+,32+,33+/m1/s1",C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N,FHZPGIUBXYVUOY-VWGYHWLBSA-N,10,0,1,NA,1,NA,NA,NA,NA,NA,68,NA,68,NA,NA,NA,NA,NA,2,2
5486172,"7-Hydroxy-3-(4-hydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",416.4,C21H20O9,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21?/m1/s1",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,HKEAFJYKMMKDOR-YWFAZRBLSA-N,9,0,30,4,NA,26,NA,31,6,NA,1691,225,NA,1465,NA,1747,338,NA,5,97
5486183,N-Methylnaloxone,342.4,C20H24NO4,"InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21?/m1/s1",C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC=C,PCSQOABIHJXZMR-MGQKVWQSSA-O,6,1.5,1,1,NA,1,NA,1,NA,NA,66,66,NA,66,NA,66,NA,NA,4,4
5486190,Chlornaltrexamine,467.4,C24H32Cl2N2O3,"InChI=1S/C24H32Cl2N2O3/c25-8-11-27(12-9-26)17-5-6-24(30)19-13-16-3-4-18(29)21-20(16)23(24,22(17)31-21)7-10-28(19)14-15-1-2-15/h3-4,15,17,19,22,29-30H,1-2,5-14H2/t17-,19-,22+,23+,24-/m1/s1",C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1N(CCCl)CCCl)OC5=C(C=C4)O)O,OSLQQDMGHVQLCH-HRMPSQMFSA-N,9,1.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,1,1
5486198,Licostinel,276.03,C8H3Cl2N3O4,"InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)",C1=C2C(=C(C(=C1Cl)Cl)[N+](=O)[O-])NC(=O)C(=O)N2,CHFSOFHQIZKQCR-UHFFFAOYSA-N,10,1.5,1,NA,1,NA,NA,3,1,NA,77,NA,77,NA,NA,230,77,NA,4,6
5486199,Kaempferitrin,578.5,C27H30O14,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,PUPKKEQDLNREIM-QNSQPKOQSA-N,9,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5486210,Glycyl-arginyl-leucyl-tryptophyl-alanyl-threonyl-glycyl-histidyl-phenylalanyl-methioninamide,1132.3,C52H73N15O12S,"InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29+,35-,36-,37?,38-,39-,40-,44-/m0/s1",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CN)O,YPFNACALNKVZNK-FJGCCFFASA-N,3,-1.6,1,1,NA,NA,NA,3,NA,NA,66,66,NA,NA,NA,199,NA,NA,3,5
5486417,"4-[(2E)-2-[(5Z)-3-(Hydroxymethyl)-4,6-dioxo-5-[(4-sulfonaphthalen-1-yl)hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]naphthalene-1-sulfonic acid",608.6,C27H20N4O9S2,"InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22-,31-25+",C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N/N=C\\3/C=C(C(=O)/C(=N\\NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)/C3=O)CO,QYZJZOXEQZLXDY-OYSYLZLXSA-N,3,3.3,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
5486546,Cl-316243 Free diacid,421.8,C20H20ClNO7,"InChI=1S/C20H20ClNO7/c1-11(22-10-15(23)13-3-2-4-14(21)9-13)7-12-5-6-16-17(8-12)29-20(28-16,18(24)25)19(26)27/h2-6,8-9,11,15,22-23H,7,10H2,1H3,(H,24,25)(H,26,27)/t11-,15+/m1/s1",C[C@H](CC1=CC2=C(C=C1)OC(O2)(C(=O)O)C(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O,JEDJMKTVUPSHFW-ABAIWWIYSA-N,7,0.4,4,1,NA,1,NA,2,NA,NA,257,64,NA,64,NA,128,NA,NA,4,8
5486548,"6-Imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione",273.2,C11H7N5O4,"InChI=1S/C11H7N5O4/c17-10-11(18)14-7-4-9(16(19)20)8(3-6(7)13-10)15-2-1-12-5-15/h1-5H,(H,13,17)(H,14,18)",C1=CN(C=N1)C2=C(C=C3C(=C2)NC(=O)C(=O)N3)[N+](=O)[O-],GBWIZNYOJITVFI-UHFFFAOYSA-N,8,0,NA,NA,1,2,NA,3,1,NA,NA,NA,91,156,NA,234,78,NA,4,7
5486549,2-Propenyl glucosinolate,359.4,C10H17NO9S2,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6-/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,PHZOWSSBXJXFOR-GLVDENFASA-N,6,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
5486554,6beta-Naltrexol,343.4,C20H25NO4,"InChI=1S/C20H25NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,14-15,18,22-24H,1-2,5-10H2/t14-,15-,18+,19+,20-/m1/s1",C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1O)OC5=C(C=C4)O)O,JLVNEHKORQFVQJ-PYIJOLGTSA-N,11,-0.4,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
5486682,Glycyl-phenylalanyl-alanyl-aspartic acid,408.4,C18H24N4O7,"InChI=1S/C18H24N4O7/c1-10(16(26)22-13(18(28)29)8-15(24)25)20-17(27)12(21-14(23)9-19)7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,19H2,1H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)/t10-,12+,13-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CN,ZCPBEAHAVUJKAE-UHTWSYAYSA-N,4,-3.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5486699,Troxerutin,742.7,C33H42O19,"InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OCCO)C5=CC(=C(C=C5)OCCO)OCCO)O)O)O)O)O)O,IYVFNTXFRYQLRP-VVSTWUKXSA-N,12,-2.4,6,1,NA,1,NA,6,NA,NA,394,66,NA,66,NA,394,NA,NA,4,14
5486806,(2S)-6-Amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide,873,C46H56N12O6,"InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38?,39+,40-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N,WZHKXNSOCOQYQX-PXILECETSA-N,4,1.9,2,NA,NA,3,NA,2,NA,NA,130,NA,NA,195,NA,130,NA,NA,3,7
5486827,Naltriben,415.5,C26H25NO4,"InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6,ZHVWWEYETMPAMX-IFKAHUTRSA-N,10,3.6,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
5486828,"2',3'-Dialdehyde ATP",505.17,C10H14N5O13P3,"InChI=1S/C10H14N5O13P3/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)26-6(1-16)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t6-,7+/m0/s1",C1=NC(=C2C(=N1)N(C=N2)[C@@H](C=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O)N,ZOSTZYMLOPBGQI-NKWVEPMBSA-N,8,-5.1,2,NA,NA,NA,NA,4,NA,NA,120,NA,NA,NA,NA,240,NA,NA,2,6
5486971,Pregabalin,159.23,C8H17NO2,"InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1",CC(C)C[C@@H](CC(=O)O)CN,AYXYPKUFHZROOJ-ZETCQYMHSA-N,14,-1.6,10,17,1,7,3,12,7,3,480,817,48,336,144,576,336,144,8,60
5487402,Vinaxanthone,576.4,C28H16O14,"InChI=1S/C28H16O14/c1-7(29)9-3-10-22(33)19-15(5-13(32)25(36)21(19)28(39)40)42-26(10)16(8(2)30)17(9)11-6-41-14-4-12(31)24(35)20(27(37)38)18(14)23(11)34/h3-6,31-32,35-36H,1-2H3,(H,37,38)(H,39,40)",CC(=O)C1=C(C(=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)C(=O)C)C4=COC5=C(C4=O)C(=C(C(=C5)O)O)C(=O)O,MEYYEMQDVMMNNR-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
5487427,Tiotropium,392.5,C19H22NO4S2,"InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11?,12-,13+,16-,17+",C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C,LERNTVKEWCAPOY-FPISHFTHSA-N,14,2.3,4,1,NA,NA,NA,NA,NA,NA,214,54,NA,NA,NA,NA,NA,NA,2,5
5487461,Ellagic acid 4-O-xylopyranoside,434.3,C19H14O12,"InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)O,KNURQRIPZJJYQO-PJIMMEPBSA-N,5,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5487543,1-Aza-bicyclo[2.2.1]heptan-3-one O-[3-(3-methoxy-phenyl)-prop-2-ynyl]-oxime,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18/h2,4,6,10,14H,7-9,11-12H2,1H3/b17-16+",COC1=CC=CC(=C1)C#CCO/N=C/2\\CN3CCC2C3,FXBXWJPMXQHOGD-WUKNDPDISA-N,5,2.4,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
5487587,Somatostatin 28-(1-12),1244.3,C49H81N17O19S,"InChI=1S/C49H81N17O19S/c1-22(56-39(75)25(50)20-67)38(74)62-29(18-34(51)69)42(78)64-31(21-68)43(79)63-30(19-35(52)70)47(83)66-16-7-9-32(66)44(80)57-23(2)37(73)59-27(13-17-86-4)40(76)58-24(3)46(82)65-15-6-10-33(65)45(81)60-26(8-5-14-55-49(53)54)41(77)61-28(48(84)85)11-12-36(71)72/h22-33,67-68H,5-21,50H2,1-4H3,(H2,51,69)(H2,52,70)(H,56,75)(H,57,80)(H,58,76)(H,59,73)(H,60,81)(H,61,77)(H,62,74)(H,63,79)(H,64,78)(H,71,72)(H,84,85)(H4,53,54,55)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1",C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N,VQMDZCSYTGHXGO-QXVRTUGUSA-N,4,-11.4,2,NA,1,1,NA,NA,NA,NA,186,NA,93,93,NA,NA,NA,NA,3,4
5487663,Biphalin,909,C46H56N10O10,"InChI=1S/C46H56N10O10/c1-27(51-43(63)35(47)21-31-13-17-33(57)18-14-31)41(61)49-25-39(59)53-37(23-29-9-5-3-6-10-29)45(65)55-56-46(66)38(24-30-11-7-4-8-12-30)54-40(60)26-50-42(62)28(2)52-44(64)36(48)22-32-15-19-34(58)20-16-32/h3-20,27-28,35-38,57-58H,21-26,47-48H2,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,65)(H,56,66)/t27-,28-,35+,36+,37+,38+/m1/s1",C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)N,DESSEGDLRYOPTJ-VRANXALZSA-N,9,1.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,1,2
5487772,Citrusinine I,301.29,C16H15NO5,"InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3",CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)OC)OC,UTEAJHNFBCLZHN-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
5488029,"1H-Pyrido(3',4':4,5)pyrrolo(3,2-c)quinoline-1,4(11H)-dione, 3-methoxy-6-methyl-",293.28,C16H11N3O3,"InChI=1S/C16H11N3O3/c1-7-12-8-6-17-4-3-9(8)19-14(12)13-10(20)5-11(22-2)16(21)15(13)18-7/h3-6,19H,1-2H3",CC1=C2C3=C(C=CN=C3)NC2=C4C(=O)C=C(C(=O)C4=N1)OC,CSJWXUZYLMSMGA-UHFFFAOYSA-N,5,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5488186,Urolithin A,228.2,C13H8O4,"InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H",C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O,RIUPLDUFZCXCHM-UHFFFAOYSA-N,11,2.3,13,1,NA,3,NA,12,2,NA,882,68,NA,203,NA,814,136,NA,5,31
5488193,"1,3-Dihydroxy-9H-xanthen-9-one",228.2,C13H8O4,"InChI=1S/C13H8O4/c14-7-5-9(15)12-11(6-7)17-10-4-2-1-3-8(10)13(12)16/h1-6,14-15H",C1=CC=C2C(=C1)C(=O)C3=C(C=C(C=C3O2)O)O,GTHOERCJZSJGHB-UHFFFAOYSA-N,6,2.8,2,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,89,NA,NA,2,3
5488283,Kaempferol 3-O-D-galactoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m1/s1",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O,JPUKWEQWGBDDQB-HBDJNLTOSA-N,7,0.7,1,1,NA,NA,NA,1,NA,NA,89,89,NA,NA,NA,89,NA,NA,3,3
5488387,Isorhamnetin 3-gentiobioside,640.5,C28H32O17,"InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1",COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O,GPZLFWVUSQREQH-QDYVESOYSA-N,4,-1.5,3,NA,NA,1,NA,2,NA,NA,211,NA,NA,70,NA,140,NA,NA,3,6
5488548,Alvimopan,424.5,C25H32N2O4,"InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1",C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O,UPNUIXSCZBYVBB-JVFUWBCBSA-N,15,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
5488723,Melitin,902.8,C39H50O24,"InChI=1S/C39H50O24/c1-11-21(43)26(48)30(52)37(56-11)62-34-22(44)12(2)57-39(32(34)54)58-15-7-16(42)20-17(8-15)59-33(13-3-5-14(41)6-4-13)35(25(20)47)63-38-31(53)28(50)24(46)19(61-38)10-55-36-29(51)27(49)23(45)18(9-40)60-36/h3-8,11-12,18-19,21-24,26-32,34,36-46,48-54H,9-10H2,1-2H3",CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)C)O)O)O)O,OVHQWOXKMOVDJP-UHFFFAOYSA-N,5,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5488822,Baohuoside I,514.5,C27H30O10,"InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O,NGMYNFJANBHLKA-LVKFHIPRSA-N,7,3.5,11,3,NA,1,NA,4,1,1,755,206,NA,69,NA,274,69,69,6,21
5488912,beta-Isopropylmalate,176.17,C7H12O5,"InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/t4-,5-/m0/s1",CC(C)[C@@H]([C@@H](C(=O)O)O)C(=O)O,RNQHMTFBUSSBJQ-WHFBIAKZSA-N,5,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5488919,"3,3'-Di-O-methylellagic acid",330.24,C16H10O8,"InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3",COC1=C(C=C2C3=C1OC(=O)C4=CC(=C(C(=C43)OC2=O)OC)O)O,KLAGYIBJNXLDTL-UHFFFAOYSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
5489029,Codeine-6-glucuronide,475.5,C24H29NO9,"InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1",CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O,CRWVOYRJXPDBPM-HSCJLHHPSA-N,7,-2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
5489258,Junipene,204.35,C15H24,"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1",C[C@]12CCCC([C@H]3[C@H]1CC[C@@H]3C2=C)(C)C,PDSNLYSELAIEBU-RGCMKSIDSA-N,7,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
5490007,"(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-Ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione",426.7,C29H46O2,"InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C,UVFOCYGYACXLAY-ZDQUCUCBSA-N,4,8.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
5490064,Avicularin,434.3,C20H18O11,"InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O,BDCDNTVZSILEOY-UXYNSRGZSA-N,7,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5490334,Hibifolin,494.4,C21H18O14,"InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O,KHVMAMXQPVHXTJ-ORYXKJSJSA-N,6,0.3,2,NA,NA,NA,NA,1,NA,NA,172,NA,NA,NA,NA,86,NA,NA,2,3
5490351,Kakkalide,608.5,C28H32O15,"InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27+,28-/m1/s1",COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O,QTVAYNGFFDZGDR-CIJVEFAYSA-N,4,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
5490884,Garcinol,602.8,C38H50O6,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28+,37+,38-/m0/s1",CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C,DTTONLKLWRTCAB-UDFURZHRSA-N,7,10.3,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,203,NA,271,68,NA,3,8
5491295,Cefepime conjugate acid,481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1",C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-ZKDACBOMSA-O,5,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
5491415,Laccaic acid A,537.4,C26H19NO12,"InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)",CC(=O)NCCC1=CC(=C(C=C1)O)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O,IHLWXZNPOVMUFQ-UHFFFAOYSA-N,8,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
5491418,Mastoparan 7,1421.8,C67H124N18O15,"InChI=1S/C67H124N18O15/c1-18-38(12)53(71)67(100)85-51(32-52(70)86)66(99)84-50(31-37(10)11)64(97)79-45(24-20-22-26-69)61(94)75-42(16)58(91)82-47(28-34(4)5)62(95)76-39(13)55(88)73-40(14)57(90)81-48(29-35(6)7)63(96)77-41(15)56(89)78-44(23-19-21-25-68)60(93)74-43(17)59(92)83-49(30-36(8)9)65(98)80-46(54(72)87)27-33(2)3/h33-51,53H,18-32,68-69,71H2,1-17H3,(H2,70,86)(H2,72,87)(H,73,88)(H,74,93)(H,75,94)(H,76,95)(H,77,96)(H,78,89)(H,79,97)(H,80,98)(H,81,90)(H,82,91)(H,83,92)(H,84,99)(H,85,100)/t38-,39-,40-,41-,42-,4",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N,HOLQXBRPSSZJMZ-FGRXCANLSA-N,5,1.3,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,NA,NA,NA,NA,NA,1,2
5491428,"(3E,3R)-N-Methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide",193.25,C10H15N3O,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10-/t9-/m0/s1",CO/N=C(/C#N)\\[C@H]1CN2CCC1CC2,IQWCBYSUUOFOMF-ZJVCQKQLSA-N,6,1,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
5491530,Zoanthamine,495.6,C30H41NO5,"InChI=1S/C30H41NO5/c1-16-10-20-23(21(32)11-16)18(3)24(34)25-26(20,4)15-30-28(6,27(25,5)13-22(33)36-30)7-8-29-12-17(2)9-19(35-29)14-31(29)30/h11,17-20,23,25H,7-10,12-15H2,1-6H3/t17-,18+,19-,20+,23-,25-,26-,27-,28-,29?,30?/m0/s1",C[C@H]1C[C@H]2CN3C(C1)(O2)CC[C@@]4(C35C[C@]6([C@@H]7CC(=CC(=O)[C@H]7[C@H](C(=O)[C@@H]6[C@@]4(CC(=O)O5)C)C)C)C)C,MHFATIOKBJDEOV-XXBWCJAGSA-N,3,4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
5491551,"5,7,2'-Trihydroxy-6-methoxyisoflavone",300.26,C16H12O6,"InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)9(7-22-12)8-4-2-3-5-10(8)17/h2-7,17-18,20H,1H3",COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=CC=C3O)O,SRXIDIOVDWRHPY-UHFFFAOYSA-N,5,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
5491637,Iristectorigenin A,330.29,C17H14O7,"InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3",COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)O,CCRPIWFQMLICCY-UHFFFAOYSA-N,5,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
5491858,(+)-Naloxone,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m0/s1",C=CCN1CC[C@@]23[C@H]4C(=O)CC[C@@]2([C@@H]1CC5=C3C(=C(C=C5)O)O4)O,UZHSEJADLWPNLE-PIKADFDJSA-N,6,2.1,2,NA,NA,4,NA,6,NA,NA,145,NA,NA,291,NA,436,NA,NA,3,12
5491871,"14-Thioglycolamido-7,8-dihydromorphinone",374.5,C19H22N2O4S,"InChI=1S/C19H22N2O4S/c1-21-7-6-18-15-10-2-3-11(22)16(15)25-17(18)12(23)4-5-19(18,13(21)8-10)20-14(24)9-26/h2-3,13,17,22,26H,4-9H2,1H3,(H,20,24)/t13-,17+,18?,19-/m1/s1",CN1CCC23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)NC(=O)CS,IFWCCHXFUMLVAF-ZWIYRELYSA-N,4,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
5491963,Aspartylalanine,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/t3-,4-/m0/s1",C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N,DVUFTQLHHHJEMK-IMJSIDKUSA-N,6,-4.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5492221,Hippocampal cholinergic neurostimulating peptide,1170.3,C53H79N13O17,"InChI=1S/C53H79N13O17/c1-9-26(4)43(65-49(78)36(21-42(71)72)61-46(75)29(7)58-45(74)28(6)57-30(8)68)52(81)64-38(24-67)50(79)60-34(16-17-40(54)69)47(76)62-35(20-31-22-55-33-14-11-10-13-32(31)33)48(77)59-27(5)44(73)56-23-41(70)66-18-12-15-39(66)51(80)63-37(53(82)83)19-25(2)3/h10-11,13-14,22,25-29,34-39,43,55,67H,9,12,15-21,23-24H2,1-8H3,(H2,54,69)(H,56,73)(H,57,68)(H,58,74)(H,59,77)(H,60,79)(H,61,75)(H,62,76)(H,63,80)(H,64,81)(H,65,78)(H,71,72)(H,82,83)/t26-,27-,28-,29-,34-,35-,36-,37-,38-,39-,43-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C,CPPVONFJYMZZAP-AAMOZYCBSA-N,4,-1.8,15,4,NA,NA,NA,1,1,NA,1162,310,NA,NA,NA,77,77,NA,4,21
5493211,"3,4-Dinitrocatechol",200.11,C6H4N2O6,"InChI=1S/C6H4N2O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H",C1=CC(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])O)O,YAVVHVRMNIDVOQ-UHFFFAOYSA-N,5,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5493321,Methyl (2e)-(Methoxyimino)(2-{[({(1z)-1-[3-(Trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoate,408.4,C20H19F3N2O4,"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18+",C/C(=N/OCC1=CC=CC=C1/C(=N\\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F,ONCZDRURRATYFI-KEEMFBDKSA-N,13,4.9,1,NA,1,1,NA,1,NA,NA,73,NA,73,73,NA,73,NA,NA,4,4
5493324,Rafabegron,402.9,C21H23ClN2O4,"InChI=1S/C21H23ClN2O4/c1-13(23-11-18(25)14-4-2-5-16(22)9-14)8-15-10-24-21-17(15)6-3-7-19(21)28-12-20(26)27/h2-7,9-10,13,18,23-25H,8,11-12H2,1H3,(H,26,27)/t13-,18+/m1/s1",C[C@H](CC1=CNC2=C1C=CC=C2OCC(=O)O)NC[C@@H](C3=CC(=CC=C3)Cl)O,FHEYFIGWYQJVDR-ACJLOTCBSA-N,10,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
5493444,Aliskiren,551.8,C30H53N3O6,"InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1",CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N,UXOWGYHJODZGMF-QORCZRPOSA-N,15,3.5,1,1,NA,NA,NA,1,NA,NA,56,56,NA,NA,NA,56,NA,NA,3,3
5494442,N-Methyl-1(R)-aminoindan,147.22,C10H13N,"InChI=1S/C10H13N/c1-11-10-7-6-8-4-2-3-5-9(8)10/h2-5,10-11H,6-7H2,1H3/t10-/m1/s1",CN[C@@H]1CCC2=CC=CC=C12,AIXUYZODYPPNAV-SNVBAGLBSA-N,8,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
5494449,Tozasertib,464.6,C23H28N8OS,"InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)",CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C,GCIKSSRWRFVXBI-UHFFFAOYSA-N,11,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
5495925,beta-Mangostin,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3",CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CC=C(C)C)OC)O)OC)C,YRKKJHJIWCRNCW-UHFFFAOYSA-N,8,6.6,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
5495926,Garcinone D,428.5,C24H28O7,"InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)O)O)C,TYALNCRUIKOKGP-UHFFFAOYSA-N,8,4.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
5495929,9-Hydroxycalabaxanthone,408.4,C24H24O6,"InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3",CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)O)OC)C,HQWHKELJHUFLGD-UHFFFAOYSA-N,9,5.6,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
5496803,"(1S,2R,5S,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29+,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1",CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-MMEUOAQYSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
5496888,N-Succinyl-ala-ala-pro-phe-p-nitroanilide,624.6,C30H36N6O9,"InChI=1S/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-23(17-20-7-4-3-5-8-20)28(41)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,38,39)/t18-,19-,23-,24-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)CCC(=O)O,LKDMKWNDBAVNQZ-WJNSRDFLSA-N,6,1.2,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
5497107,Ganglioside GI,1546.8,C73H131N3O31,"InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44?,45?,46-,47?,48+,49+,50+,51+,53+,54+,55?,56-,",CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@H](O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O,QPJBWNIQKHGLAU-BVLUPYCXSA-N,3,4,84,6,2,38,NA,66,23,2,4657,333,111,2107,NA,3659,1275,111,7,221
5497111,Oleoyl-CoA,1032,C39H68N7O17P3S,"InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b12-11-/t28-,32-,33-,34+,38-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,XDUHQPOXLUAVEE-BPMMELMSSA-N,10,1.8,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
5497113,Arachidonyl-CoA,1054,C41H66N7O17P3S,"InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,JDEPVTUUCBFJIW-YQVDHACTSA-N,7,0.9,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,NA,NA,NA,1,2
5497136,N-Acetylsphingosine,341.5,C20H39NO3,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)C)O,BLTCBVOJNNKFKC-QUDYQQOWSA-N,9,5.5,16,NA,NA,18,NA,29,2,NA,977,NA,NA,1100,NA,1771,122,NA,4,65
5497143,Crotonoyl-CoA,835.6,C25H40N7O17P3S,"InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b5-4+/t14-,18-,19-,20+,24-/m1/s1",C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,KFWWCMJSYSSPSK-PAXLJYGASA-N,8,-4.8,NA,NA,1,NA,NA,2,NA,NA,NA,NA,79,NA,NA,158,NA,NA,2,3
5497152,Lysophosphatidic acid,436.5,C21H41O7P,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)O)O,WRGQSWVCFNIUNZ-KTKRTIGZSA-N,10,5.2,28,2,1,4,NA,38,NA,NA,1379,99,49,197,NA,1872,NA,NA,5,73
5497163,Triolein,885.4,C57H104O6,"InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC,PHYFQTYBJUILEZ-IUPFWZBJSA-N,14,22.4,1,NA,NA,NA,NA,3,NA,NA,58,NA,NA,NA,NA,173,NA,NA,2,4
5497164,"1,2-Dioleoyl-rac-glycerol",621,C39H72O5,"InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC,AFSHUZFNMVJNKX-CLFAGFIQSA-N,7,14.3,1,NA,NA,1,NA,1,NA,NA,72,NA,NA,72,NA,72,NA,NA,3,3
5497170,Benzyloxycarbonyl-Val-Ala-DL-Asp-fluoromethylketone,453.5,C21H28FN3O7,"InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15?,18-/m0/s1",C[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,SUUHZYLYARUNIA-LWSHRDBSSA-N,3,1.6,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
5497171,Benzyloxycarbonyl-Val-Ala-Asp-fluoromethylketone,453.5,C21H28FN3O7,"InChI=1S/C21H28FN3O7/c1-12(2)18(25-21(31)32-11-14-7-5-4-6-8-14)20(30)23-13(3)19(29)24-15(9-17(27)28)16(26)10-22/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,23,30)(H,24,29)(H,25,31)(H,27,28)/t13-,15-,18-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,SUUHZYLYARUNIA-YEWWUXTCSA-N,8,1.6,3,NA,1,2,NA,7,NA,NA,193,NA,64,129,NA,451,NA,NA,4,13
5497173,Methyl 5-fluoro-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxopentanoate,467.5,C22H30FN3O7,"InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16?,19-/m0/s1",C[C@@H](C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,MIFGOLAMNLSLGH-SXUUOERCSA-N,4,1.9,9,4,3,10,NA,27,NA,NA,467,207,156,519,NA,1401,NA,NA,5,53
5497174,Benzyloxycarbonyl-Val-Ala-Asp(OMe)-fluoromethylketone,467.5,C22H30FN3O7,"InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,19-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,MIFGOLAMNLSLGH-QOKNQOGYSA-N,8,1.9,23,6,6,25,1,62,4,NA,1127,294,294,1225,49,3039,196,NA,7,127
5497177,Methyl (4S)-6-fluoro-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-5-oxohexanoate,481.5,C23H32FN3O7,"InChI=1S/C23H32FN3O7/c1-14(2)20(27-23(32)34-13-16-8-6-5-7-9-16)22(31)25-15(3)21(30)26-17(18(28)12-24)10-11-19(29)33-4/h5-9,14-15,17,20H,10-13H2,1-4H3,(H,25,31)(H,26,30)(H,27,32)/t15-,17-,20-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,VBAAQBLMAIONMC-KNBMTAEXSA-N,2,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
5497181,Adrenic acid,332.5,C22H36O2,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O,TWSWSIQAPQLDBP-DOFZRALJSA-N,9,7.4,5,NA,NA,1,NA,3,NA,NA,353,NA,NA,71,NA,212,NA,NA,3,9
5497182,Docosapentaenoic acid,330.5,C22H34O2,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O,YUFFSWGQGVEMMI-JLNKQSITSA-N,12,6.7,13,4,NA,2,NA,6,1,NA,782,241,NA,120,NA,361,60,NA,5,26
5497186,Naltrindole,414.5,C26H26N2O3,"InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24+,25+,26-/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8N6,WIYUZYBFCWCCQJ-IFKAHUTRSA-N,10,3.3,2,NA,NA,8,1,4,4,NA,116,NA,NA,463,58,231,231,NA,5,19
5497195,Cyclosporin,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25-/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52+/m1/s1",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@H]([C@H](C)C/C=C\\C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-QVSDIVLPSA-N,10,7.5,84,22,28,97,4,169,32,NA,2757,722,919,3183,131,5546,1050,NA,7,436
5503194,"N-[(Z)-(3-Methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide",404.4,C23H20N2O5,"InChI=1S/C23H20N2O5/c1-27-21-11-17(7-9-19(21)28-14-16-5-3-2-4-6-16)13-24-25-23(26)18-8-10-20-22(12-18)30-15-29-20/h2-13H,14-15H2,1H3,(H,25,26)/b24-13-",COC1=C(C=CC(=C1)/C=N\\NC(=O)C2=CC3=C(C=C2)OCO3)OCC4=CC=CC=C4,ULOKADSYVZOTTL-CFRMEGHHSA-N,7,4.1,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
5522952,"Ethyl 2,7-dioxo-2,7-dihydro-3H-naphtho[1,2,3-de]quinoline-1-carboxylate",319.3,C19H13NO4,"InChI=1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)",CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O,UFJGFNHRMPMALC-UHFFFAOYSA-N,9,2.5,1,NA,NA,NA,NA,2,NA,NA,81,NA,NA,NA,NA,162,NA,NA,2,3
5678496,1-(3-Fluorophenyl)-N-[(Z)-(3-fluorophenyl)methylideneamino]methanimine,244.24,C14H10F2N2,"InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H/b17-9-,18-10-",C1=CC(=CC(=C1)F)/C=N\\N=C/C2=CC(=CC=C2)F,YYMCVDNIIFNDJK-XFQWXJFMSA-N,8,3.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,3
5701985,"(6R,6As,6bR,7aS,10R,10aS,12bR)-10-(furan-3-yl)-4,4,6a,10a,12b-pentamethyl-3,8-dioxo-3,4,4a,5,6,6a,7a,8,10,10a,11,12,12a,12b-tetradecahydronaphtho[2,1-f]oxireno[d]isochromen-6-yl acetate",482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22-,25-,26+,27+,28-/m1/s1",CC(=O)O[C@@H]1CC2[C@](C=CC(=O)C2(C)C)(C3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C,YJXDGWUNRYLINJ-POZBICLPSA-N,7,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
5701991,[(1R)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13?,14+,15?,16?/m0/s1",CN1[C@H]2CC(CC1C(C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-JFHNLXQASA-N,7,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
5701999,"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-UZRWAPQLSA-N,7,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
5702045,"(1S,3E,4S)-3-[(2E)-2-[(3As,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27-,28+/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C\\C=C\\2/CCC[C@]3([C@H]2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,ILYCWAKSDCYMBB-BHPHZGNISA-N,11,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
5702063,Guanabenz,231.08,C8H8Cl2N4,"InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+",C1=CC(=C(C(=C1)Cl)/C=N/N=C(N)N)Cl,WDZVGELJXXEGPV-YIXHJXPBSA-N,15,1.7,2,NA,2,1,NA,15,1,NA,125,NA,125,63,NA,940,63,NA,5,21
5702074,3-Hydroxy-2-phenylpropanoic acid [(5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] ester,332.5,C20H30NO3,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17?,18?,19?,21?/m1/s1",CC(C)[N+]1([C@@H]2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C,OEXHQOGQTVQTAT-HINLZNOGSA-N,4,2.6,3,1,NA,2,NA,1,1,NA,162,54,NA,108,NA,54,54,NA,5,8
5702077,"1-[4-[4-[[(2R)-2-(2,4-Dichlorophenyl)-2-(1-imidazolylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]ethanone",531.4,C26H28Cl2N4O4,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m0/s1",CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,XMAYWYJOQHXEEK-NASUQTAISA-N,13,4.3,12,5,NA,12,1,6,2,NA,545,227,NA,545,45,272,91,NA,6,38
5702094,Pharmakon1600-01500438,340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18?,19?,20?,21-,22-/m0/s1",CC(=O)O[C@]1(CCC2[C@@]1(CCC3C2CCC4=CC(=O)CC[C@H]34)C)C#C,IMONTRJLAWHYGT-FJMAIUEKSA-N,10,3.5,3,1,NA,NA,NA,NA,NA,NA,173,58,NA,NA,NA,NA,NA,NA,2,4
5702096,"(10R,13S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17?,18?,19?,20-,21-/m0/s1",CC[C@]12CCC3[C@H]4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O,WWYNJERNGUHSAO-RYHLCRTJSA-N,13,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,2,3
5702099,Pharmakon1600-01500446,926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28?,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46?,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H](C([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-VNGPISPUSA-N,13,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
5702118,"(2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecane",234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13?,14-,15+/m0/s1",C1CCN2CC3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4,SLRCCWJSBJZJBV-AVOUXACISA-N,2,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,2,2
5702120,"2-[(1R,2R,3S,4R,5R,6S)-3-(Diaminomethylideneamino)-4-[(2R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16?,17-,18-,21+/m0/s1",C[C@H]1[C@@](C([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-HUOHZKRVSA-N,9,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
5702160,3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]-N-(aminosulfonyl)propanimidamide,337.5,C8H15N7O2S3,"InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)",C1=C(N=C(S1)N=C(N)N)CSCC/C(=N/S(=O)(=O)N)/N,XUFQPHANEAPEMJ-UHFFFAOYSA-N,15,-0.6,2,NA,NA,4,NA,1,2,NA,107,NA,NA,214,NA,54,107,NA,4,9
5702166,"(3S,5R,10R,13R,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde",548.7,C30H44O9,"InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21?,22?,24-,25-,26+,27+,28+,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O,PMTSPAGBAFCORP-WUHAFPOOSA-N,6,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
5702170,"3-[(3S,5R,10S,13R,14S)-3-[(2R,3S,4R,5S,6S)-3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one",534.7,C30H46O8,"InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20?,21?,22?,24-,25-,26+,27-,28-,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,VPUNMTHWNSJUOG-XOMUPIDMSA-N,3,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5702243,Ex Streptomyces ambofaciens,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25+,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41-,42+,43-/m1/s1",C[C@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-BOISPSKTSA-N,12,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
5702252,"(1S,7E,11S)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1",C/C/1=C\\CCC2(C(O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-CDQRVUJFSA-N,7,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
5702269,"[(4E,6Z,8R,9R,10E,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22-,23+,24-,26-/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@H]([C@@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-JSGVWQOWSA-N,5,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
5702286,Pharmakon1600-01601000,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18?,19?,20-,22-/m0/s1",CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1C([C@H](C=C2)C)CCC3C[C@H](CC(=O)O3)O,AJLFOPYRIVGYMJ-JGKZIMKKSA-N,7,3.9,4,NA,1,1,NA,2,NA,NA,263,NA,66,66,NA,132,NA,NA,4,8
5702297,4-[(E)-2-[4-(Methylamino)phenyl]ethenyl]phenol,224.29,C15H15NO,"InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+/i1-1",[11CH3]NC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O,ZWIARAQZLULYPG-CKRIYKSPSA-N,8,3.8,10,2,NA,NA,NA,3,NA,NA,853,171,NA,NA,NA,256,NA,NA,3,15
5702538,Bafilomycin A,622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23-,24+,25+,26+,27-,28+,30+,31-,32-,33-,35-/m1/s1",C[C@@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-XJKSCTEHSA-N,7,6,33,3,4,32,NA,79,6,2,1750,159,212,1697,NA,4189,318,106,7,159
5702546,Reciniferatoxin,628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1",C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-MXTYGGKSSA-N,9,4.5,NA,NA,NA,1,NA,5,NA,NA,NA,NA,NA,59,NA,293,NA,NA,2,6
5702552,"(3S,4R)-4-[(E)-2-[(6S)-1,6-Dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one",345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16?,17?,18?,19+,20?,21?/m0/s1",C[C@H]1CCCC(N1C)/C=C/[C@@H]2C3CCCCC3CC4C2[C@@H](OC4=O)C,FMPNFDSPHNUFOS-IQBGQHSESA-N,2,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5702609,(S)-2-trans-Abscisic acid,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1",CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C,JLIDBLDQVAYHNE-IBPUIESWSA-N,11,1.6,10,1,NA,2,NA,7,NA,NA,500,50,NA,100,NA,350,NA,NA,4,20
5702613,N-Hexanoylsphingosine,397.6,C24H47NO3,"InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCC)O,NPRJSFWNFTXXQC-QFWQFVLDSA-N,9,7.5,2,NA,NA,NA,NA,1,NA,NA,128,NA,NA,NA,NA,64,NA,NA,2,3
5702614,N-Octanoylsphingosine,425.7,C26H51NO3,"InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)/b21-19+/t24-,25+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC)O,APDLCSPGWPLYEQ-WRBRXSDHSA-N,9,8.5,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
5702628,(E)-Styrylboronic acid,147.97,C8H9BO2,"InChI=1S/C8H9BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7,10-11H/b7-6+",B(/C=C/C1=CC=CC=C1)(O)O,VKIJXFIYBAYHOE-VOTSOKGWSA-N,6,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5702703,3-Hexyl-2-(3-(3-hexyl-2(3H)-benzoxazolylidene)-1-propenyl)benzoxazolium,445.6,C29H37N2O2,"InChI=1S/C29H37N2O2/c1-3-5-7-13-22-30-24-16-9-11-18-26(24)32-28(30)20-15-21-29-31(23-14-8-6-4-2)25-17-10-12-19-27(25)33-29/h9-12,15-21H,3-8,13-14,22-23H2,1-2H3/q+1",CCCCCCN\\1C2=CC=CC=C2O/C1=C/C=C/C3=[N+](C4=CC=CC=C4O3)CCCCCC,GKLGUKVTTNJEBK-UHFFFAOYSA-N,5,9.1,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,290,NA,NA,1,4
5702728,"3H-Indolium, 2-(5-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3-pentadienyl)-1,3,3-trimethyl-",383.5,C27H31N2,"InChI=1S/C27H31N2/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6/h7-19H,1-6H3/q+1",CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C/3\\C(C4=CC=CC=C4N3C)(C)C)C)C,BJWYLGUXZMRYGX-UHFFFAOYSA-N,4,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
5702744,"3-[(2E)-2-[(E)-4-(1,3-Dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid",547.7,C26H33N3O6S2,"InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)/b10-7+,23-15+",CCCCN1C(=O)C(=C/C=C/C=C/2\\N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC,SKDUSRXOWAXOCO-ZREQCHBWSA-N,5,4.6,2,NA,NA,NA,NA,1,NA,NA,131,NA,NA,NA,NA,65,NA,NA,2,3
5706736,"1,1'-Dioctadecyl-3,3,3',3'-tetramethylindocarbocyanine",834.4,C59H97N2,"InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1",CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C,IJRJBQGVWNVZSA-UHFFFAOYSA-N,4,23.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
5706738,4-(4-Diethylaminostyryl)-1-methylpyridinium,267.4,C18H23N2,"InChI=1S/C18H23N2/c1-4-20(5-2)18-10-8-16(9-11-18)6-7-17-12-14-19(3)15-13-17/h6-15H,4-5H2,1-3H3/q+1",CCN(CC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C,YCCVVPMYSGPISC-UHFFFAOYSA-N,3,4.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,164,NA,NA,2,3
5706740,"N,N-Didecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline",491.8,C34H55N2,"InChI=1S/C34H55N2/c1-4-6-8-10-12-14-16-18-28-36(29-19-17-15-13-11-9-7-5-2)34-24-22-32(23-25-34)20-21-33-26-30-35(3)31-27-33/h20-27,30-31H,4-19,28-29H2,1-3H3/q+1",CCCCCCCCCCN(CCCCCCCCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C,OWJGHLVGLXKKNT-UHFFFAOYSA-N,1,12.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
5706755,Cedpht,304.4,C21H20O2,"InChI=1S/C21H20O2/c22-21(23)17-16-20-14-12-19(13-15-20)11-5-2-1-4-8-18-9-6-3-7-10-18/h1-15H,16-17H2,(H,22,23)/b2-1+,8-4+,11-5+",C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=C(C=C2)CCC(=O)O,SINKVNIAFSCCOS-HOXLXQKJSA-N,3,5.4,1,1,NA,NA,NA,NA,NA,NA,80,80,NA,NA,NA,NA,NA,NA,2,2
5706758,Trimethylammonium-diphenylhexatriene,290.4,C21H24N,"InChI=1S/C21H24N/c1-22(2,3)21-17-15-20(16-18-21)14-8-5-4-7-11-19-12-9-6-10-13-19/h4-18H,1-3H3/q+1/b5-4+,11-7+,14-8+",C[N+](C)(C)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=CC=C2,RHDOPAJODJADMB-NDYXBGDESA-N,5,5.4,1,NA,NA,NA,NA,2,NA,NA,79,NA,NA,NA,NA,159,NA,NA,2,3
5708351,"14-Deoxy-11,12-didehydroandrographolide",332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1",C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O,XMJAJFVLHDIEHF-CRBRZBHVSA-N,8,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
5710148,25-Hydroxyvitamin D2,412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,KJKIIUAXZGLUND-ICCVIKJNSA-N,8,6,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
5712057,O-Arachidonoyl ethanolamine,347.5,C22H37NO2,"InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCCN,DLHLOYYQQGSXCC-DOFZRALJSA-N,11,5.7,2,NA,NA,1,NA,1,NA,NA,157,NA,NA,79,NA,79,NA,NA,3,4
5712095,"3-(3,4-Dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one",298.3,C18H18O4,"InChI=1S/C18H18O4/c1-20-15-8-6-14(7-9-15)16(19)10-4-13-5-11-17(21-2)18(12-13)22-3/h4-12H,1-3H3/b10-4+",COC1=CC=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OC)OC,OOINNLCMWQHXGE-ONNFQVAWSA-N,6,3.6,1,NA,NA,1,NA,2,NA,NA,89,NA,NA,89,NA,177,NA,NA,3,4
5712574,3-[2-Chloro-4-(dimethylamino)phenyl]-1-(4-chlorophenyl)-2-propen-1-one,320.2,C17H15Cl2NO,"InChI=1S/C17H15Cl2NO/c1-20(2)15-9-5-12(16(19)11-15)6-10-17(21)13-3-7-14(18)8-4-13/h3-11H,1-2H3/b10-6+",CN(C)C1=CC(=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl)Cl,MKBRTQMNOVWVCA-UXBLZVDNSA-N,2,5.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5716410,4-(4-Chlorophenyl)-3-methyl-3-buten-2-one oxime,209.67,C11H12ClNO,"InChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h3-7,14H,1-2H3/b8-7+,13-9-",C/C(=C\\C1=CC=C(C=C1)Cl)/C(=N\\O)/C,MHTJEUOFLVQMCL-UFVXJIOISA-N,6,3.3,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
5716903,Bonannione A,408.5,C25H28O5,"InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1",CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/C)C,XYIQIBWIEGCVQY-RWHUQTJRSA-N,6,6.2,2,NA,NA,NA,NA,1,NA,NA,169,NA,NA,NA,NA,85,NA,NA,2,3
5717801,Salubrinal,479.8,C21H17Cl3N4OS,"InChI=1S/C21H17Cl3N4OS/c22-21(23,24)19(27-17(29)12-11-14-6-2-1-3-7-14)28-20(30)26-16-10-4-8-15-9-5-13-25-18(15)16/h1-13,19H,(H,27,29)(H2,26,28,30)/b12-11+",C1=CC=C(C=C1)/C=C/C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC3=C2N=CC=C3,LCOIAYJMPKXARU-VAWYXSNFSA-N,8,5.2,15,1,3,16,NA,39,1,NA,930,62,186,991,NA,2417,62,NA,6,75
5717952,"(2e)-2-{2-[4-(3,4-Dichlorophenyl)-1,3-Thiazol-2-Yl]hydrazinylidene}-3-(2-Nitrophenyl)propanoic Acid",451.3,C18H12Cl2N4O4S,"InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+",C1=CC=C(C(=C1)C/C(=N\\NC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl)/C(=O)O)[N+](=O)[O-],KFRKRECSIYXARE-HYARGMPZSA-N,7,6.1,NA,NA,1,1,NA,3,NA,NA,NA,NA,76,76,NA,227,NA,NA,3,5
5742590,Sitogluside,576.8,C35H60O6,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C,NPJICTMALKLTFW-OFUAXYCQSA-N,9,7.7,6,2,NA,7,NA,11,3,NA,390,130,NA,455,NA,715,195,NA,5,29
5742673,Cefotaxime,455.5,C16H17N5O7S2,"InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1",CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OC)/C3=CSC(=N3)N)SC1)C(=O)O,GPRBEKHLDVQUJE-QSWIMTSFSA-N,15,-1.4,2,1,NA,NA,NA,1,NA,NA,90,45,NA,NA,NA,45,NA,NA,3,4
5742832,Azactam,435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1",C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C2=CSC(=N2)N,WZPBZJONDBGPKJ-VEHQQRBSSA-N,14,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,103,NA,NA,NA,NA,NA,NA,1,2
5742969,"(3R,3As,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate",602.7,C35H42N2O7,"InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1",CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O,GRHZLQBPAJAHDM-SPRQWYLLSA-N,3,5.6,4,2,NA,1,NA,2,NA,NA,253,127,NA,63,NA,127,NA,NA,4,9
5745214,Semapimod,744.9,C34H52N18O2,"InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19+,46-20+,47-21+,48-22+",C/C(=N\\N=C(N)N)/C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C)/C(=N/N=C(N)N)/C,PWDYHMBTPGXCSN-VCBMUGGBSA-N,10,-0.2,4,NA,NA,1,NA,4,NA,NA,288,NA,NA,72,NA,288,NA,NA,3,9
5746414,"(2R,3R)-2-Aminooctadecane-1,3-diol",301.5,C18H39NO2,"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18-/m1/s1",CCCCCCCCCCCCCCC[C@H]([C@@H](CO)N)O,OTKJDMGTUTTYMP-QZTJIDSGSA-N,5,5.8,7,NA,1,1,NA,6,NA,NA,475,NA,68,68,NA,407,NA,NA,4,15
5748152,"(R)-(6-Methoxyquinolin-4-yl)((1R,2R,4R,5S)-5-vinylquinuclidin-2-yl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20-/m1/s1",COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@H]4CCN3C[C@H]4C=C)O,LOUPRKONTZGTKE-UYVJDWJCSA-N,11,2.9,3,6,NA,3,NA,NA,NA,NA,199,397,NA,199,NA,NA,NA,NA,3,12
5748205,Pueraria glycoside,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-6-14-17(27)18(28)19(29)21(31-14)15-12(24)4-2-9-16(26)10(7-30-20(9)15)8-1-3-11(23)13(25)5-8/h1-5,7,14,17-19,21-25,27-29H,6H2/t14-,17-,18+,19-,21+/m1/s1",C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,GARZMRVWLORUSR-VPRICQMDSA-N,4,-0.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
5748289,Syntide 2,1507.8,C68H122N20O18,"InChI=1S/C68H122N20O18/c1-35(2)29-46(83-57(95)42-21-16-26-73-42)60(98)77-40(10)56(94)81-44(22-17-27-74-68(71)72)59(97)87-54(41(11)90)65(103)84-47(30-36(3)4)61(99)85-49(34-89)62(100)86-53(38(7)8)64(102)78-39(9)55(93)75-32-52(92)80-48(31-37(5)6)66(104)88-28-18-23-50(88)63(101)76-33-51(91)79-43(19-12-14-24-69)58(96)82-45(67(105)106)20-13-15-25-70/h35-50,53-54,73,89-90H,12-34,69-70H2,1-11H3,(H,75,93)(H,76,101)(H,77,98)(H,78,102)(H,79,91)(H,80,92)(H,81,94)(H,82,96)(H,83,95)(H,84,103)(H,85,99)(H,86,100)(H,87,97)(",C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2)O,NKBRRWBNPNUBDD-TYKVATLISA-N,4,-4.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
5748345,"Angiotensin II, ala(8)-",970.1,C44H67N13O12,"InChI=1S/C44H67N13O12/c1-6-23(4)35(41(66)54-31(18-26-20-48-21-50-26)42(67)57-16-8-10-32(57)39(64)51-24(5)43(68)69)56-38(63)30(17-25-11-13-27(58)14-12-25)53-40(65)34(22(2)3)55-37(62)29(9-7-15-49-44(46)47)52-36(61)28(45)19-33(59)60/h11-14,20-24,28-32,34-35,58H,6-10,15-19,45H2,1-5H3,(H,48,50)(H,51,64)(H,52,61)(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,59,60)(H,68,69)(H4,46,47,49)/t23-,24-,28-,29-,30-,31-,32-,34-,35-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,CUKWUWBLQQDQAC-VEQWQPCFSA-N,8,-3.3,10,5,1,4,NA,9,1,NA,531,265,53,212,NA,478,53,NA,6,30
5748393,Epimedin B,808.8,C38H48O19,"InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20+,22+,24-,25-,26+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O,OCZZCFAOOWZSRX-LRHLXKJSSA-N,4,0.1,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
5748394,Epimedin C,822.8,C39H50O19,"InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37-,38+,39-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O,ULZLIYVOYYQJRO-JIYCBSMMSA-N,4,0.6,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,NA,NA,NA,NA,NA,1,2
5748546,Flavasperone,286.28,C16H14O5,"InChI=1S/C16H14O5/c1-8-4-11(17)15-12(18)6-9-5-10(19-2)7-13(20-3)14(9)16(15)21-8/h4-7,18H,1-3H3",CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)OC)OC,ARXPDHLVDOYIPX-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
5748849,Silybin (A + B mixture),482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25-/m1/s1",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)[C@@H]4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-VYPBFYIDSA-N,6,2.4,8,NA,NA,3,NA,4,NA,NA,496,NA,NA,186,NA,248,NA,NA,3,15
5761587,"4-[(E)-2-(1,3-Benzoxazol-2-yl)ethenyl]-N,N-dimethylaniline",264.32,C17H16N2O,"InChI=1S/C17H16N2O/c1-19(2)14-10-7-13(8-11-14)9-12-17-18-15-5-3-4-6-16(15)20-17/h3-12H,1-2H3/b12-9+",CN(C)C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3O2,DQOPDYYQICTYEY-FMIVXFBMSA-N,4,4.2,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
5762355,Methyl amide,596.1,C34H30ClN3O3S,"InChI=1S/C34H30ClN3O3S/c1-20(2)22-13-15-23(16-14-22)31-30(33(40)41-4)21(3)36-34-38(31)32(39)29(42-34)17-25-19-37(28-12-8-6-10-26(25)28)18-24-9-5-7-11-27(24)35/h5-17,19-20,31H,18H2,1-4H3/b29-17-",CC1=C(C(N2C(=O)/C(=C/C3=CN(C4=CC=CC=C43)CC5=CC=CC=C5Cl)/SC2=N1)C6=CC=C(C=C6)C(C)C)C(=O)OC,MDEQMJGHPNMRLT-RHANQZHGSA-N,1,7.5,NA,NA,1,1,NA,1,NA,NA,NA,NA,88,88,NA,88,NA,NA,3,3
5771706,"2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S,4S)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one",401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17-/m1/s1",CN1CC[C@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-SJKOYZFVSA-N,6,3.3,8,NA,NA,7,NA,10,1,NA,466,NA,NA,408,NA,583,58,NA,4,26
5771742,Levuglandin E2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1",CCCCC[C@@H](/C=C/[C@@H](C=O)[C@@H](C/C=C\\CCCC(=O)O)C(=O)C)O,WJWAORNTZNRHBP-QNUMDXCLSA-N,5,2.6,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
5771775,C18 Sulfatide,808.2,C42H81NO11S,"InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,GQQZXRPXBDJABR-XMDONHODSA-N,8,12,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5774240,N-Tert-Butyl-(2-sulfophenyl)nitrone,257.31,C11H15NO4S,"InChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H,14,15,16)/b12-8-",CC(C)(C)/[N+](=C/C1=CC=CC=C1S(=O)(=O)O)/[O-],UEDWDOQXHOTTRB-WQLSENKSSA-N,4,0.6,NA,NA,NA,3,NA,8,3,NA,NA,NA,NA,237,NA,632,237,NA,3,14
5788723,1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine,412.6,C28H32N2O,"InChI=1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/b13-10+",C1CN(CCN1CCOC(C2=CC=CC=C2)C3=CC=CC=C3)C/C=C/C4=CC=CC=C4,XFBDGHFDKJITGC-JLHYYAGUSA-N,8,5.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,1,2
5789754,C24-Ceramide,650.1,C42H83NO3,"InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+",CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C/CCCCCCCCCCCCC)O,ZJVVOYPTFQEGPH-MHAUTQJVSA-N,3,17.2,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
5810067,Derrubone,366.4,C21H18O6,"InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3",CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O)C,FTBGFGQPUMCUSC-UHFFFAOYSA-N,9,4.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
5811533,"2,2',4'-Trihydroxychalcone",256.25,C15H12O4,"InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+",C1=CC=C(C(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)O,MACMAADVRVVHBD-VMPITWQZSA-N,9,3.2,2,NA,NA,NA,NA,2,NA,NA,177,NA,NA,NA,NA,177,NA,NA,2,4
5815211,"2,2'-Azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",514.6,C18H18N4O6S4,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18-",CCN1/C(=N/N=C/2\\SC3=C(N2CC)C=CC(=C3)S(=O)(=O)O)/SC4=C1C=CC(=C4)S(=O)(=O)O,ZTOJFFHGPLIVKC-CLFAGFIQSA-N,5,2.5,105,7,1,14,NA,95,2,NA,5375,360,59,717,NA,4863,103,NA,6,224
5821911,Actara,291.72,C8H10ClN5O3S,"InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+",CN\\1COCN(/C1=N/[N+](=O)[O-])CC2=CN=C(S2)Cl,NWWZPOKUUAIXIW-DHZHZOJOSA-N,14,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
5824382,Stilonium,324.5,C22H30NO,"InChI=1S/C22H30NO/c1-4-23(5-2,6-3)18-19-24-22-16-14-21(15-17-22)13-12-20-10-8-7-9-11-20/h7-17H,4-6,18-19H2,1-3H3/q+1/b13-12+",CC[N+](CC)(CC)CCOC1=CC=C(C=C1)/C=C/C2=CC=CC=C2,YIMFXBPXUPTIEJ-OUKQBFOZSA-N,8,5.3,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
5825330,[(E)-2-[(E)-2-Phenylethenyl]sulfonylethenyl]benzene,270.3,C16H14O2S,"InChI=1S/C16H14O2S/c17-19(18,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+",C1=CC=C(C=C1)/C=C/S(=O)(=O)/C=C/C2=CC=CC=C2,XJNHONCWGODPIZ-PHEQNACWSA-N,3,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5835713,Kaempferol-3-O-rhamnoside,432.4,C21H20O10,"InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3",CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O,SOSLMHZOJATCCP-UHFFFAOYSA-N,2,1.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
5839523,6-O-Angeloylplenolin,346.4,C20H26O5,"InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+",C/C=C(\\C)/C(=O)OC1C2C(C(=O)OC2CC(C3C1(C(=O)C=C3)C)C)C,KUPPZVXLWANEJJ-UXBLZVDNSA-N,4,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,1,2
5840046,Apioside,564.5,C26H28O14,"InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2",C1C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O,NTDLXWMIWOECHG-UHFFFAOYSA-N,8,-0.4,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
5842955,"(2Z,3Z)-2,3-Bis[amino(methylsulfanyl)methylidene]butanedinitrile",226.3,C8H10N4S2,"InChI=1S/C8H10N4S2/c1-13-7(11)5(3-9)6(4-10)8(12)14-2/h11-12H2,1-2H3/b7-5+,8-6+",CS/C(=C(/C(=C(/SC)\\N)/C#N)\\C#N)/N,LBQNBMSPTURKGS-KQQUZDAGSA-N,7,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
5856033,"[(4E)-4-[[4-(4-Ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium",833,C47H50N3O7S2,"InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p+1",CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C/3\\C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C,YVNQAIFQFWTPLQ-UHFFFAOYSA-O,1,8.2,14,NA,2,9,NA,22,1,NA,868,NA,124,558,NA,1364,62,NA,5,48
5860940,"N-Palmitoylsphingosine; N-((2S,3R,E)-1,3-Dihydroxyoctadec-4-en-2-yl)palmitamide",537.9,C34H67NO3,"InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27-",CCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C\\CCCCCCCCCCCCC)O,YDNKGFDKKRUKPY-OHYPFYFLSA-N,3,12.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
5866327,Phccc,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-",C1C\\2C1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4,FPXPIEZPAXSELW-CYVLTUHYSA-N,6,2.6,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,249,NA,83,NA,NA,2,4
5869436,"N'-Hydroxy-3,5-dimethoxybenzenecarboximidamide",196.2,C9H12N2O3,"InChI=1S/C9H12N2O3/c1-13-7-3-6(9(10)11-12)4-8(5-7)14-2/h3-5,12H,1-2H3,(H2,10,11)",COC1=CC(=CC(=C1)/C(=N\\O)/N)OC,OPLPZCZTKUUMGF-UHFFFAOYSA-N,4,1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
5873088,"1,2-Dioleoyl-sn-glycero-3-phosphate",701,C39H73O8P,"InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17+,20-18+",CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C/CCCCCCCC,MHUWZNTUIIFHAS-XPWSMXQVSA-N,4,13.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
5876675,"2-Propen-1-one, 3-(4-aminophenyl)-1-phenyl-",223.27,C15H13NO,"InChI=1S/C15H13NO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H,16H2/b11-8+",C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)N,ODCATTUUPYWMMI-DHZHZOJOSA-N,5,2.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5877292,(E)-Ligustilide,190.24,C12H14O2,"InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8+",CCC/C=C/1\\C2=C(C=CCC2)C(=O)O1,IQVQXVFMNOFTMU-DHZHZOJOSA-N,7,2.7,3,2,NA,1,NA,3,NA,NA,218,145,NA,73,NA,218,NA,NA,4,9
5880662,Jatropha principle,312.4,C20H24O3,"InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-",CC1CC23C(=C1)/C=C(\\C(=O)/C=C\\C(CC(=C(C2=O)C)O3)(C)C)/C,MJNNONLDVCCGCA-CGHGUHIJSA-N,3,3.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
5885531,2-Hydroxy-3-(phosphonooxy)propyl octadec-9-enoate,436.5,C21H41O7P,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9+",CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)O)O,WRGQSWVCFNIUNZ-MDZDMXLPSA-N,10,5.2,28,2,1,5,NA,38,NA,NA,1373,98,49,245,NA,1863,NA,NA,5,74
5889042,Isobavachromene,322.4,C20H18O4,"InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+",CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=C(C=C3)O)C,IQHPDUUSMBMDGN-WEVVVXLNSA-N,8,4.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
5889665,(E)-Dimethomorph,387.9,C21H22ClNO4,"InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+",COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC,QNBTYORWCCMPQP-NBVRZTHBSA-N,14,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
5895404,Ectylurea,156.18,C7H12N2O2,"InChI=1S/C7H12N2O2/c1-3-5(4-2)6(10)9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,10,11)/b5-3-",CC/C(=C/C)/C(=O)NC(=O)N,QCUPYFTWJOZAOB-HYXAFXHYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
5896995,Cefatriaxone,554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-GYRAYZOKSA-N,7,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
5899068,Methysticin,274.27,C15H14O5,"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+",COC1=CC(=O)OC(C1)/C=C/C2=CC3=C(C=C2)OCO3,GTEXBOVBADJOQH-DUXPYHPUSA-N,11,2.4,3,NA,NA,NA,NA,1,NA,NA,231,NA,NA,NA,NA,77,NA,NA,2,4
5907705,"(1E,6E)-1,7-Bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione",336.4,C21H20O4,"InChI=1S/C21H20O4/c1-24-20-7-3-5-16(13-20)9-11-18(22)15-19(23)12-10-17-6-4-8-21(14-17)25-2/h3-14H,15H2,1-2H3/b11-9+,12-10+",COC1=CC=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=CC=C2)OC,WSJHJHWGIOGUSG-WGDLNXRISA-N,4,3.9,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
5908088,(Z)-3-((1H-Pyrrol-2-yl)methylene)indolin-2-one,210.23,C13H10N2O,"InChI=1S/C13H10N2O/c16-13-11(8-9-4-3-7-14-9)10-5-1-2-6-12(10)15-13/h1-8,14H,(H,15,16)/b11-8-",C1=CC=C2C(=C1)/C(=C/C3=CC=CN3)/C(=O)N2,SEZFNTZQMWJIAI-FLIBITNWSA-N,6,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
5912039,Fordine,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+",C/C=C/1\\C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-QDEBKDIKSA-N,9,0,253,45,NA,2,NA,41,NA,1,15641,2782,NA,124,NA,2535,NA,62,5,342
5924208,"5-Iodo-3-[(3,5-dibromo-4-hydroxyphenyl)methylene]-2-indolinone",520.94,C15H8Br2INO2,"InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3-",C1=CC2=C(C=C1I)/C(=C/C3=CC(=C(C(=C3)Br)O)Br)/C(=O)N2,LMXYVLFTZRPNRV-KMKOMSMNSA-N,8,4.6,2,1,2,5,NA,9,1,NA,145,72,145,362,NA,651,72,NA,6,20
5926222,Ubisemiquinone,863.3,C59H90O4,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30-,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,ACTIUHUUMQJHFO-NBZSDRGLSA-N,5,19.4,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,227,NA,NA,1,3
5931557,(E)-2-Styrylbenzoxazole,221.25,C15H11NO,InChI=1S/C15H11NO/c1-2-6-12(7-3-1)10-11-15-16-13-8-4-5-9-14(13)17-15/h1-11H/b11-10+,C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3O2,GJFNNZBYCMUAHY-ZHACJKMWSA-N,3,4.1,3,1,NA,NA,NA,NA,NA,NA,273,91,NA,NA,NA,NA,NA,NA,2,4
5938194,"[4-[2-[(16Z,24Z,26Z,28Z)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12-,17-13-,34-18-,38-26-",CC1CCC2CC(/C(=C\\C=C/C=C\\C(CC(C(=O)C(C(/C(=C\\C(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-DYFDTRMFSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
5940153,"(2E,4E)-5-(4-Nitrophenyl)penta-2,4-dienal",203.19,C11H9NO3,"InChI=1S/C11H9NO3/c13-9-3-1-2-4-10-5-7-11(8-6-10)12(14)15/h1-9H/b3-1+,4-2+",C1=CC(=CC=C1/C=C/C=C/C=O)[N+](=O)[O-],BKLWQDSDJBFRDF-ZPUQHVIOSA-N,6,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
5940264,Bromoenol lactone,317.18,C16H13BrO2,"InChI=1S/C16H13BrO2/c17-10-12-8-9-15(16(18)19-12)14-7-3-5-11-4-1-2-6-13(11)14/h1-7,10,15H,8-9H2/b12-10+",C1C/C(=C\\Br)/OC(=O)C1C2=CC=CC3=CC=CC=C32,BYUCSFWXCMTYOI-ZRDIBKRKSA-N,10,4.2,6,NA,NA,4,NA,9,1,NA,401,NA,NA,267,NA,601,67,NA,4,20
5941539,"(E)-2-Cyano-3-(4-hydroxy-3,5-diisopropylphenyl)-N-(3-phenylpropyl)acrylamide",390.5,C25H30N2O2,"InChI=1S/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+",CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\\C#N)/C(=O)NCCCC2=CC=CC=C2,JANPYFTYAGTSIN-FYJGNVAPSA-N,9,5.8,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
5942099,"N-[(E,2Z)-4-Ethyl-2-hydroxyimino-5-nitrohex-3-enyl]pyridine-3-carboxamide",306.32,C14H18N4O4,"InChI=1S/C14H18N4O4/c1-3-11(10(2)18(21)22)7-13(17-20)9-16-14(19)12-5-4-6-15-8-12/h4-8,10,20H,3,9H2,1-2H3,(H,16,19)/b11-7+,17-13-",CC/C(=C\\C(=N\\O)\\CNC(=O)C1=CN=CC=C1)/C(C)[N+](=O)[O-],KIWSYRHAAPLJFJ-DNZSEPECSA-N,5,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
5942250,"5-Hydroxy-4-{6-hydroxy-5-[(E)-4-methyl-6-(2,6,6-trimethyl-cyclohex-1-enyl)-hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl}-5H-furan-2-one",416.5,C25H36O5,"InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+",CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CCC(OC2O)C3=CC(=O)OC3O)/C,FGJIDQWRRLDGDB-FRKPEAEDSA-N,6,3.5,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,NA,NA,NA,NA,NA,1,2
5950212,(E)-2-Amino-4-methyl-5-phosphonopent-3-enoic acid,209.14,C6H12NO5P,"InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+",C/C(=C\\C(C(=O)O)N)/CP(=O)(O)O,BDYHNCZIGYIOGJ-DUXPYHPUSA-N,10,-4.1,1,NA,NA,6,NA,3,5,NA,68,NA,NA,408,NA,204,340,NA,4,15
5962587,Triacetylresveratrol,354.4,C20H18O6,"InChI=1S/C20H18O6/c1-13(21)24-18-8-6-16(7-9-18)4-5-17-10-19(25-14(2)22)12-20(11-17)26-15(3)23/h4-12H,1-3H3/b5-4+",CC(=O)OC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC(=O)C)OC(=O)C,PDAYUJSOJIMKIS-SNAWJCMRSA-N,9,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
5964319,"2,2'-Dihydroxy-4',6'-dimethoxychalcone",300.3,C17H16O5,"InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+",COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC=CC=C2O)O,ONIYXBSQSPCBOF-BQYQJAHWSA-N,6,3.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
5964719,(Methyl-ONN-azoxy)methyl acetate,132.12,C4H8N2O3,"InChI=1S/C4H8N2O3/c1-4(7)9-3-5-6(2)8/h3H2,1-2H3/b6-5+",CC(=O)OC/N=[N+](\\C)/[O-],BELPJCDYWUCHKF-AATRIKPKSA-N,9,-0.3,5,NA,NA,NA,NA,3,NA,NA,320,NA,NA,NA,NA,192,NA,NA,2,8
5965183,2'-Aminochalcone,223.27,C15H13NO,"InChI=1S/C15H13NO/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-11H,16H2/b11-10+",C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=C2N,XKXLBHSNDSFICW-ZHACJKMWSA-N,5,3.6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
5969616,Moschamine,352.4,C20H20N2O4,"InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+",COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O,WGHKJYWENWLOMY-XVNBXDOJSA-N,10,3,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,78,NA,NA,2,3
5983661,Robustone,364.3,C21H16O6,"InChI=1S/C21H16O6/c1-21(2)6-5-12-15(27-21)8-17-18(19(12)22)20(23)13(9-24-17)11-3-4-14-16(7-11)26-10-25-14/h3-9,22H,10H2,1-2H3",CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,KGSSUTVUTPLSQW-UHFFFAOYSA-N,9,4.1,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
5984789,Methyl (16R)-17-hydroxy-1-methylsarpagan-16-carboxylate,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-",C/C=C\\1/CN2C3CC1C(C2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC,IWEYXWIPVZEVPT-PQMHYQBVSA-N,4,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
5985486,2-[(E)-2-Phenylethenyl]pyrimidine,182.22,C12H10N2,InChI=1S/C12H10N2/c1-2-5-11(6-3-1)7-8-12-13-9-4-10-14-12/h1-10H/b8-7+,C1=CC=C(C=C1)/C=C/C2=NC=CC=N2,JVOZXKIBCDWEKA-BQYQJAHWSA-N,3,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
5995075,CID 5995075,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+",CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC\\7C(C(CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-ZNLRHDTNSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
6002001,"Fenpyroximate, (Z)-",421.5,C24H27N3O4,"InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15-",CC1=NN(C(=C1/C=N\\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,YYJNOYZRYGDPNH-MYYYXRDXSA-N,11,4.9,NA,NA,NA,3,NA,NA,3,NA,NA,NA,NA,231,NA,NA,231,NA,2,6
6026790,Diacylglycerol,594.9,C37H70O5,"InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17+",CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C/CCCCCCCC,YEJYLHKQOBOSCP-ISLYRVAYSA-N,6,14.2,53,5,11,18,NA,58,2,1,2443,230,507,830,NA,2673,92,46,7,148
6051497,"3-{2-[6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one",332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+",CC12CCC(C(C1CCC(=C)C2/C=C/C3=CCOC3=O)(C)CO)O,XMJAJFVLHDIEHF-AATRIKPKSA-N,4,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6054417,CID 6054417,344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6-",C/C/1=C/C2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-POHAHGRESA-N,3,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
6078085,"[(8Z)-5,9,13-Trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9,14,17-20H,3,6-8,10-12H2,1-2,4-5H3/b13-9-",CC1CCC/C(=C\\CCC2(C(O2)CC3C(C1OC(=O)C)OC(=O)C3=C)C)/C,KSMMWIWWLQEPOL-LCYFTJDESA-N,3,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6093416,"(1S,6R)-6-Hydroxy-5-methylidene-1-[(2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione",302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7?,10-,11+,12-/m0/s1",C[C@](CO)(C([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-LSSPIMOBSA-N,5,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
6096207,Cucurbit[7]uril,1163,C42H42N28O14,"InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2",C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C1=O,ZDOBFUIMGBWEAB-UHFFFAOYSA-N,6,-8,5,NA,NA,1,NA,3,NA,NA,346,NA,NA,69,NA,208,NA,NA,3,9
6096882,Indocyanine-green,754,C43H49N2O6S2,"InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1",CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/C=C/C=C/4\\C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C,BDBMLMBYCXNVMC-UHFFFAOYSA-O,3,8.6,7,3,NA,NA,NA,12,NA,NA,289,124,NA,NA,NA,495,NA,NA,3,22
6098192,"[(3S)-1-Azabicyclo[2.2.2]octan-3-yl] (1R)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate",362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m1/s1",C1CN2CCC1[C@@H](C2)OC(=O)N3CCC4=CC=CC=C4[C@H]3C5=CC=CC=C5,FBOUYBDGKBSUES-FGZHOGPDSA-N,6,4,NA,1,NA,3,NA,NA,NA,NA,NA,70,NA,210,NA,NA,NA,NA,2,4
6098997,N-(6-Chloro-7H-purin-2-yl)acetamide,211.61,C7H6ClN5O,"InChI=1S/C7H6ClN5O/c1-3(14)11-7-12-5(8)4-6(13-7)10-2-9-4/h2H,1H3,(H2,9,10,11,12,13,14)",CC(=O)NC1=NC2=C(C(=N1)Cl)NC=N2,RZZCIBFHZYEENN-UHFFFAOYSA-N,4,0.3,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
6101829,(R)-Citalopram,324.4,C20H21FN2O,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1",CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,WSEQXVZVJXJVFP-HXUWFJFHSA-N,8,3.2,2,1,NA,NA,NA,NA,NA,NA,157,79,NA,NA,NA,NA,NA,NA,2,3
6101852,Methyl (S)-phenyl[(R)-piperidin-2-yl]acetate,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13+/m1/s1",COC(=O)[C@H]([C@H]1CCCCN1)C2=CC=CC=C2,DUGOZIWVEXMGBE-OLZOCXBDSA-N,4,0.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,2,2
6101956,"(1R,5R)-8-Methyl-8-azabicyclo[3.2.1]octan-3-ol",141.21,C8H15NO,"InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7-/m1/s1",CN1[C@@H]2CC[C@@H]1CC(C2)O,CYHOMWAPJJPNMW-RNFRBKRXSA-N,7,0.8,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
6102351,Unii-1W21G5Q4N2,805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35?,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)C(CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-OJJKZNIHSA-N,11,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
6102706,"N-Acetyltryptophyl-N~1~-{3-[1-(N-acetyltryptophylvalyl)pyrrolidin-2-YL]-1-benzyl-2,3-dihydroxypropyl}valinamide",905.1,C50H64N8O8,"InChI=1S/C50H64N8O8/c1-28(2)43(56-47(63)40(53-30(5)59)24-33-26-51-37-19-12-10-17-35(33)37)49(65)55-39(23-32-15-8-7-9-16-32)45(61)46(62)42-21-14-22-58(42)50(66)44(29(3)4)57-48(64)41(54-31(6)60)25-34-27-52-38-20-13-11-18-36(34)38/h7-13,15-20,26-29,39-46,51-52,61-62H,14,21-25H2,1-6H3,(H,53,59)(H,54,60)(H,55,65)(H,56,63)(H,57,64)/t39-,40-,41-,42-,43-,44-,45-,46-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]([C@H]([C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C)O)O)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)C,BDIYLIYACVEIHS-QVWIHFFISA-N,8,4.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,113,NA,NA,1,2
6102807,1-Acyl-sn-glycero-3-phosphoethanolamine,257.18,C7H16NO7P,"InChI=1S/C7H16NO7P/c1-6(9)13-4-7(10)5-15-16(11,12)14-3-2-8/h7,10H,2-5,8H2,1H3,(H,11,12)/t7-/m1/s1",CC(=O)OC[C@H](COP(=O)(O)OCCN)O,CWRILEGKIAOYKP-SSDOTTSWSA-N,3,-5,9,3,NA,2,NA,6,NA,NA,577,192,NA,128,NA,385,NA,NA,4,20
6121520,17-Dmag,616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-",CC1CC(C(C(/C=C(\\C(C(/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)\\C)OC)OC(=O)N)/C)C)O)OC,KUFRQPKVAWMTJO-DCAKUMPVSA-N,4,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
6122952,4-(Methylsulfinyl)butyl glucosinolate,437.5,C12H23NO10S3,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-",CS(=O)CCCC/C(=N/OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O,GMMLNKINDDUDCF-JYRVWZFOSA-N,4,-2.1,5,NA,NA,5,NA,11,NA,NA,337,NA,NA,337,NA,741,NA,NA,3,21
6123454,"4-[(E)-3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid",538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-XBXARRHUSA-N,5,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
6124212,Cynarin,516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+",C1C(C(C(CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-FCXRPNKRSA-N,5,1.5,3,1,NA,NA,NA,2,NA,NA,218,73,NA,NA,NA,145,NA,NA,3,6
6124301,Salvianolicacid A,494.4,C26H22O10,"InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C(C(=C(C=C2)O)O)/C=C/C3=CC(=C(C=C3)O)O)O)O,YMGFTDKNIWPMGF-AGYDPFETSA-N,6,3.9,3,1,NA,NA,NA,NA,NA,NA,226,75,NA,NA,NA,NA,NA,NA,2,4
6142460,2-(4-Methoxybenzylidene)cyclopentanone,202.25,C13H14O2,"InChI=1S/C13H14O2/c1-15-12-7-5-10(6-8-12)9-11-3-2-4-13(11)14/h5-9H,2-4H2,1H3/b11-9+",COC1=CC=C(C=C1)/C=C/2\\CCCC2=O,NKLZMIMNDAOSEC-PKNBQFBNSA-N,2,2.4,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
6148082,Glucocaffeic acid,342.3,C15H18O9,"InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+",C1=CC(=C(C=C1/C=C/C(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O,OHEYCHKLBCPRLZ-DUXPYHPUSA-N,6,-1.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6148658,CID 6148658,1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-",C/C=C(/C)\\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C,AXNVHPCVMSNXNP-RMORIDSASA-N,7,0.7,1,NA,NA,2,NA,2,NA,NA,69,NA,NA,138,NA,138,NA,NA,3,5
6171347,"Feruloyl quinic acid (isomer of 886, 888)",368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+",COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(CC(CC2O)(C(=O)O)O)O)O,VTMFDSJJVNQXLT-HWKANZROSA-N,2,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
6174667,2-Hydroxy-4'-methoxychalcone,254.28,C16H14O3,"InChI=1S/C16H14O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h2-11,17H,1H3/b11-8+",COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2O,DPALPZWFXXPWMO-DHZHZOJOSA-N,5,3.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
6183357,Oocyan,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14+,28-15-",CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C/3\\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C/C4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-LFKMQHSASA-N,6,2.5,54,4,4,27,NA,66,2,NA,2977,221,221,1489,NA,3639,110,NA,6,157
6197788,(1Z)-4-Fluoro-N-hydroxybenzenecarboximidoyl chloride,173.57,C7H5ClFNO,"InChI=1S/C7H5ClFNO/c8-7(10-11)5-1-3-6(9)4-2-5/h1-4,11H/b10-7+",C1=CC(=CC=C1/C(=N\\O)/Cl)F,VDMJCVUEUHKGOY-JXMROGBWSA-N,3,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6211235,"(E)-1-(1,3-Benzodioxol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one",270.25,C16H11FO3,"InChI=1S/C16H11FO3/c17-13-5-1-11(2-6-13)3-7-14(18)12-4-8-15-16(9-12)20-10-19-15/h1-9H,10H2/b7-3+",C1OC2=C(O1)C=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)F,FWMZKAJVDZIRJE-XVNBXDOJSA-N,3,3.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
6245622,"2-[3-(4-Chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]acetamide",630.4,C27H25Cl2N7O7,"InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)/b4-3+,30-15-",CC1(C(N(C(=O)N1CC(=O)N/N=C\\C=C\\C2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)N(C(=O)NC4=CC=C(C=C4)Cl)O)C,JTUXTPWYZXWOIB-LBSHJFKMSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
6245985,Camboginol,602.8,C38H50O6,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+",CC(=CCC1CC2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C,DTTONLKLWRTCAB-QNEJGDQOSA-N,4,10.3,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,203,NA,271,68,NA,3,8
6256814,"5-[(2E,4E)-5-(6-Hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione",350.4,C13H10N4O4S2,"InChI=1S/C13H10N4O4S2/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-5H,(H2,14,15,18,19,22)(H3,16,17,20,21,23)/b2-1+,5-3+",C(=C/C=C1C(=O)NC(=S)NC1=O)\\C=C\\C2=C(NC(=S)NC2=O)O,VQEXRNPMSNIPEO-NRNIAZNESA-N,6,0.4,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
6278000,CPCCOEt,247.25,C13H13NO4,"InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11-",CCOC(=O)C12CC1/C(=N\\O)/C3=CC=CC=C3O2,FXCTZFMSAHZQTR-KAMYIIQDSA-N,7,1.9,4,1,NA,1,2,5,2,NA,301,75,NA,75,150,376,150,NA,6,15
6283743,Lonchocarpin,306.4,C20H18O3,"InChI=1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+",CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC=CC=C3)C,UEXPKLJRGIWQBF-CSKARUKUSA-N,10,4.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,252,NA,NA,1,3
6293976,(E)-4-Oxonon-2-enoic acid,170.21,C9H14O3,"InChI=1S/C9H14O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-7H,2-5H2,1H3,(H,11,12)/b7-6+",CCCCCC(=O)/C=C/C(=O)O,QHYBPAALYZNWPK-VOTSOKGWSA-N,4,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6301202,"(2E)-3-Ethyl-2-[(E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid",514.6,C18H18N4O6S4,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17+,20-18+",CCN1/C(=N\\N=C/2\\SC3=C(N2CC)C=CC(=C3)S(=O)(=O)O)/SC4=C1C=CC(=C4)S(=O)(=O)O,ZTOJFFHGPLIVKC-XPWSMXQVSA-N,5,2.5,104,7,1,13,NA,89,2,NA,5345,360,51,668,NA,4574,103,NA,6,216
6305587,7-Hydroxy-PIPAT,371.26,C16H22INO,"InChI=1S/C16H22INO/c1-2-9-18(10-3-8-17)15-6-4-13-5-7-16(19)12-14(13)11-15/h3,5,7-8,12,15,19H,2,4,6,9-11H2,1H3/b8-3+",CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O,RTMIJLQPWFKAFE-FPYGCLRLSA-N,7,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
6321247,"(1R)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylic acid 1-azabicyclo[2.2.2]octane-3-yl ester",362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21?,22-/m1/s1",C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4[C@H]3C5=CC=CC=C5,FBOUYBDGKBSUES-FOIFJWKZSA-N,1,4,NA,1,NA,3,NA,NA,NA,NA,NA,70,NA,210,NA,NA,NA,NA,2,4
6321250,Lopac-N-7758,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17-,18+,19-/m1/s1",C=CCN1CC[C@]23[C@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O,UZHSEJADLWPNLE-DQEVTTJGSA-N,4,2.1,2,NA,NA,4,NA,6,NA,NA,146,NA,NA,293,NA,439,NA,NA,3,12
6321351,Methanandamide,361.6,C23H39NO2,"InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@H](C)CO,SQKRUBZPTNJQEM-FQPARAGTSA-N,9,5.8,2,NA,NA,NA,NA,2,NA,NA,137,NA,NA,NA,NA,137,NA,NA,2,4
6321404,Methylazoxymethanol glucoside,252.22,C8H16N2O7,"InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9+/t4-,5-,6+,7-,8-/m1/s1",C/[N+](=N\\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/[O-],YHLRMABUJXBLCK-IRCVIWNGSA-N,10,-2.6,10,19,NA,3,NA,22,18,1,713,1354,NA,214,NA,1568,1283,71,6,73
6321405,Isoborneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1",C[C@@]12CC[C@@H](C1(C)C)C[C@H]2O,DTGKSKDOIYIVQL-MRTMQBJTSA-N,14,2.7,10,1,NA,2,NA,11,NA,NA,629,63,NA,126,NA,692,NA,NA,4,24
6321412,"(6R,7R)-3-({[5-(Carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",584.7,C20H20N6O7S4,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+/t13-,17-/m1/s1",CC1=C(SC(=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O,XDZKBRJLTGRPSS-ZSKFQXOHSA-N,6,0.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
6321415,"(6R,7R)-7-[2-(2-Amino-4-thiazolyl)-2-[(E)-1-carboxy-1-methylethoxyimino]acetylamino]-8-oxo-3-(pyridiniomethyl)-5-thia-1-azabicyclo[4.2.0]octan-2-ene-2-carboxylate",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1",CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-DWVKKRMSSA-O,3,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
6321424,Ivermectin,875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-XPNPUAGNSA-N,15,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
6323236,"3-[(2E,5Z)-2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid",582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15+",CC\\1=C(/C(=C\\C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-PZMVJIDMSA-N,4,2.5,54,4,4,27,NA,66,2,NA,2982,221,221,1491,NA,3645,110,NA,6,157
6323266,Tipiracil,242.66,C9H11ClN4O2,"InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)",C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl,QQHMKNYGKVVGCZ-UHFFFAOYSA-N,12,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
6323296,Estradiol-6-(O-carboxymethyl)oxime,359.4,C20H25NO5,"InChI=1S/C20H25NO5/c1-20-7-6-13-12-3-2-11(22)8-15(12)17(21-26-10-19(24)25)9-14(13)16(20)4-5-18(20)23/h2-3,8,13-14,16,18,22-23H,4-7,9-10H2,1H3,(H,24,25)/b21-17-/t13-,14-,16+,18+,20+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N/OCC(=O)O)/C4=C3C=CC(=C4)O,AWARIMYXKAIIGO-UYGYUSPXSA-N,4,3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6323438,"1-[(2R,3R,4R,5S)-3,4-Dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid",336.21,C11H15NO9P,"InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9+,10+/m0/s1",C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O)C(=O)O,JOUIQRNQJGXQDC-AXTSPUMRSA-O,2,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
6323481,Phosphatidyl-L-serine,385.3,C13H24NO10P,"InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1",CCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](C(=O)O)N,UNJJBGNPUUVVFQ-ZJUUUORDSA-N,9,-3.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
6323491,Radicicol,364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1",C[C@@H]1C[C@@H]2[C@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-GTMNPGAYSA-N,12,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,703,NA,NA,4,18
6323706,"(1S,5S,6S,8S,16S,4R,9R,13R,14R,18R)-11-Ethyl-5,7,14-trihydroxy-6,16,18-trimeth oxy-13-(methoxymethyl)-4-phenylcarbonyloxy-11-azahexacyclo[7.7.2.1<2,5>.0<1,10 >.0<3,8>.0<13,17>]nonadec-8-yl acetate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@]34C1[C@H]([C@@H](C23)OC)[C@]5([C@H]([C@@H]([C@]6(CC4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-DIOAZWHVSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
6324595,3-[(1R)-1-[[(2S)-3-[5-[(4-Azido-2-hydroxy-5-iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl]benzoic acid,659.4,C24H31IN5O7P,"InChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(10-16)24(34)35)28-13-18(31)14-38(36,37)9-4-2-3-8-27-23(33)19-11-20(25)21(29-30-26)12-22(19)32/h5-7,10-12,15,18,28,31-32H,2-4,8-9,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1",C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CCCCCNC(=O)C2=CC(=C(C=C2O)N=[N+]=[N-])I)O)O,IHFUJPDKHJTHGQ-QAPCUYQASA-N,8,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6324606,Neuromedin B,1132.3,C52H73N15O12S,"InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29+,35-,36-,37-,38-,39-,40-,44-/m0/s1",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CN)O,YPFNACALNKVZNK-MFNIMNRCSA-N,8,-1.6,1,1,NA,NA,NA,3,NA,NA,66,66,NA,NA,NA,199,NA,NA,3,5
6324610,7-(Hydroxyimino)cyclopropa[b]chromen-1a-carboxylate ethyl ester,247.25,C13H13NO4,"InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11+",CCOC(=O)C12CC1/C(=N/O)/C3=CC=CC=C3O2,FXCTZFMSAHZQTR-SDNWHVSQSA-N,7,1.9,4,2,NA,1,2,7,2,NA,293,147,NA,73,147,513,147,NA,6,18
6324614,Iodoresiniferatoxin,754.6,C37H39IO9,"InChI=1S/C37H39IO9/c1-20(2)35-16-22(4)37-26(33(35)45-36(46-35,47-37)18-23-9-7-6-8-10-23)12-25(17-34(42)29(37)11-21(3)32(34)41)19-44-30(39)15-24-13-27(38)31(40)28(14-24)43-5/h6-14,22,26,29,33,40,42H,1,15-19H2,2-5H3/t22-,26+,29-,33-,34-,35-,36-,37-/m1/s1",C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C(=C6)I)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C,TZUJORCXGLGWDV-DZBJMWFRSA-N,9,5.2,2,NA,1,1,NA,3,NA,NA,146,NA,73,73,NA,219,NA,NA,4,7
6324616,Rifamycin,697.8,C37H47NO12,"InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C,HJYYPODYNSCCOU-ODRIEIDWSA-N,13,4.9,1,NA,NA,NA,NA,1,NA,NA,57,NA,NA,NA,NA,57,NA,NA,2,2
6324617,Ginkgolide-B,424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-MMQTXUMRSA-N,10,-0.4,17,8,NA,10,NA,14,1,1,1065,501,NA,627,NA,877,63,63,6,51
6324629,"(2S,3R)-1-[[(2,3-Dihydro-7-methyl-1H-inden)-4-yl]oxy]-3-[(1-methylethyl)amino]-2-butanol",277.4,C17H27NO2,"InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/m1/s1",CC1=C2CCCC2=C(C=C1)OC[C@H]([C@@H](C)NC(C)C)O,VFIDUCMKNJIJTO-CZUORRHYSA-N,1,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
6324632,"2-[[5-[2-[(Phenyl-pyridin-3-ylmethylidene)amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid",428.5,C26H24N2O4,"InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)/b28-26-",C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCO/N=C(/C3=CC=CC=C3)\\C4=CN=CC=C4,WBBLIRPKRKYMTD-SGEDCAFJSA-N,6,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
6324633,Mastoparan,1478.9,C70H131N19O15,"InChI=1S/C70H131N19O15/c1-17-40(11)55(75)69(103)88-53(35-54(74)90)68(102)87-52(34-39(9)10)67(101)83-46(25-19-22-28-71)62(96)78-45(16)61(95)86-50(32-37(5)6)65(99)79-42(13)58(92)77-43(14)60(94)85-51(33-38(7)8)66(100)80-44(15)59(93)81-47(26-20-23-29-72)63(97)82-48(27-21-24-30-73)64(98)89-56(41(12)18-2)70(104)84-49(57(76)91)31-36(3)4/h36-53,55-56H,17-35,71-73,75H2,1-16H3,(H2,74,90)(H2,76,91)(H,77,92)(H,78,96)(H,79,99)(H,80,100)(H,81,93)(H,82,97)(H,83,101)(H,84,104)(H,85,94)(H,86,95)(H,87,102)(H,88,103)(H,89,98)",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)N,MASXKPLGZRMBJF-MVSGICTGSA-N,8,1,3,NA,NA,NA,NA,4,NA,NA,189,NA,NA,NA,NA,252,NA,NA,2,7
6324643,Nalbzoh,445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18-/t20-,23+,25+,26-/m1/s1",C=CCN1CC[C@]23[C@@H]4/C(=N\\NC(=O)C5=CC=CC=C5)/CC[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-PMHQJZHPSA-N,6,3.5,1,1,NA,NA,NA,NA,1,NA,79,79,NA,NA,NA,NA,79,NA,3,3
6324647,Batrachotoxin,538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1",CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@](C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-OMIQOYQYSA-N,10,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
6324660,"[(1R,2R,6R,11R,13S,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate",628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27?,30-,33-,34-,35-,36-,37-/m1/s1",C[C@@H]1C[C@]2([C@H]3C4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-VQBCBPMFSA-N,5,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
6324668,Maculotoxin,319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1",C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O,CFMYXEVWODSLAX-QYIGHCJRSA-N,14,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
6324671,"Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28?,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-CUGARIAGSA-N,12,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
6324916,"Methyl (1S,4aS,7aS)-7-(acetyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",430.4,C19H26O11,"InChI=1S/C19H26O11/c1-8(21)27-6-9-3-4-10-11(17(25)26-2)7-28-18(13(9)10)30-19-16(24)15(23)14(22)12(5-20)29-19/h3,7,10,12-16,18-20,22-24H,4-6H2,1-2H3/t10-,12-,13-,14-,15+,16-,18+,19+/m1/s1",CC(=O)OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,LOXQKSBAJJTUOX-BZDYRZRUSA-N,3,-1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6325056,Deoxyelephantopin,344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14-,15+,16+/m1/s1",C/C/1=C\\[C@@H]2[C@@H]([C@H](CC3=C[C@@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-GZZMZBIISA-N,8,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
6325075,"[(1S,12S,14R,15E)-15-Ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol",308.4,C20H24N2O,"InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16?,18-,19-/m0/s1",C/C=C\\1/CN2[C@H]3C[C@@H]1C([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO,UVWQYWHKTZABSO-FZGOZLGSSA-N,3,2,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
6325127,Ajugol,348.34,C15H24O9,"InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1",C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,VELYAQRXBJLJAK-XKKWFBPMSA-N,5,-2.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6325446,Jatrophon,312.4,C20H24O3,"InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6+,13-9-/t12-,20+/m0/s1",C[C@@H]1C[C@@]23C(=C1)/C=C(\\C(=O)/C=C/C(CC(=C(C2=O)C)O3)(C)C)/C,MJNNONLDVCCGCA-ZQHAHMAHSA-N,5,3.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
6325610,Melanin,318.3,C18H10N2O4,"InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3",CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O,XUMBMVFBXHLACL-UHFFFAOYSA-N,9,-1.2,72,18,2,221,3,94,74,6,2952,738,82,9060,123,3854,3034,246,8,490
6325720,"(1R,2R,4S,5R,7R,8R,9R,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol",359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-PJQVMQLNSA-N,3,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
6325757,"Methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C\\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-WLFYAOHHSA-N,6,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
6325839,Procyanidin A2,576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29?,30+/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4C([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-OUWOJJBZSA-N,4,2.4,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
6326020,Sibiricose A5,518.5,C22H30O14,"InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O,ZPEADZHVGOCGKH-YQTDNFGYSA-N,5,-2,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
6326021,Sibiricose A6,548.5,C23H32O15,"InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1",COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O,WTCVROXOIQEIRC-IBVGEFGBSA-N,6,-2,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
6326334,Nargenicin,515.6,C28H37NO8,"InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/b14-11+/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25-,28+/m1/s1",C[C@@H]1/C=C(/[C@]23[C@@H](C[C@@H](C(=O)O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)C5=CC=CN5)C)O)\\C,YEUSSARNQQYBKH-SIMZXIQRSA-N,4,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6326656,CID 6326656,493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17?,18-,19+,20-,21?,22-,23+,24?,25+/m0/s1",C[C@H]1CC[C@@]2([C@@]3(CC4([C@@]5([C@@](C([C@@]3([C@]5(C2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-HAGUEVJCSA-N,7,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
6326668,Apratoxin A,840.1,C45H69N5O8S,"InChI=1S/C45H69N5O8S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)58-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-59-40)23-28(4)39(52)47-34(24-31-16-18-33(57-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1",CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C3=N[C@H](CS3)/C=C(/C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\\C)C)O)C)C(C)(C)C,KXUJXPZXILTXDA-CKIYSKEDSA-N,8,6.6,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
6326719,Aurelic acid,1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20?,21?,22?,23?,24?,27+,28?,30?,31?,32?,33?,34?,35?,36?,37?,41+,42?,43?,44?,45?,49+,50+,51?,52?/m1/s1",CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-OQCYXQHVSA-N,13,0.6,3,NA,4,6,NA,9,NA,NA,190,NA,253,379,NA,569,NA,NA,4,22
6326972,3-Selenoalanine,167.06,C3H6NO2Se,"InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)",C(C(C(=O)O)N)[Se],FDKWRPBBCBCIGA-UHFFFAOYSA-N,8,NULL,11,NA,NA,7,NA,29,NA,NA,631,NA,NA,401,NA,1662,NA,NA,3,47
6326983,Selenocysteine,167.06,C3H6NO2Se,"InChI=1S/C3H6NO2Se/c4-2(1-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1",C([C@@H](C(=O)O)N)[Se],FDKWRPBBCBCIGA-REOHCLBHSA-N,10,NULL,12,NA,NA,7,NA,30,NA,NA,687,NA,NA,401,NA,1718,NA,NA,3,49
6326993,6-Hydroxy-2-oxohexanoic acid,146.14,C6H10O4,"InChI=1S/C6H10O4/c7-4-2-1-3-5(8)6(9)10/h7H,1-4H2,(H,9,10)",C(CCO)CC(=O)C(=O)O,KIKUKXLMZJYPTL-UHFFFAOYSA-N,5,-0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6327132,Chlorodimethylsilane,93.61,C2H6ClSi,InChI=1S/C2H6ClSi/c1-4(2)3/h1-2H3,C[Si](C)Cl,QABCGOSYZHCPGN-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6327317,"1,1,3,3-Tetramethyldisilazane",131.32,C4H13NSi2,"InChI=1S/C4H13NSi2/c1-6(2)5-7(3)4/h5H,1-4H3",C[Si](C)N[Si](C)C,GJWAPAVRQYYSTK-UHFFFAOYSA-N,6,NULL,4,NA,NA,3,NA,2,NA,NA,252,NA,NA,189,NA,126,NA,NA,3,9
6328336,Carboxyboron,55.83,CHBO2,"InChI=1S/CHBO2/c2-1(3)4/h(H,3,4)",[B]C(=O)O,KUVACXWWIKEMLH-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6328565,"beta-L-Mannopyranoside, methyl",194.18,C7H14O6,"InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m0/s1",CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O,HOVAGTYPODGVJG-TYDWOXHJSA-N,1,-2.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
6331868,(E)-(5-Amino-5-carboxy-2-oxopentylidene)-iminoazanium,172.16,C6H10N3O3,"InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5,8H,1-2,7H2/p+1",C(CC(=O)C=[N+]=N)C(C(=O)O)N,LHGVYNDAWRBWGL-UHFFFAOYSA-O,1,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
6333920,Brilliant Acid Blue G,833,C47H50N3O7S2,"InChI=1S/C47H49N3O7S2/c1-6-49(31-35-11-9-13-43(29-35)58(51,52)53)40-21-25-45(33(4)27-40)47(37-15-17-38(18-16-37)48-39-19-23-42(24-20-39)57-8-3)46-26-22-41(28-34(46)5)50(7-2)32-36-12-10-14-44(30-36)59(54,55)56/h9-30H,6-8,31-32H2,1-5H3,(H2,51,52,53,54,55,56)/p+1",CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC(=C(C=C2)/C(=C\\3/C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3C)/C5=CC=C(C=C5)NC6=CC=C(C=C6)OCC)C,YVNQAIFQFWTPLQ-UHFFFAOYSA-O,7,8.2,12,NA,2,8,NA,21,1,NA,750,NA,125,500,NA,1313,63,NA,5,44
6334639,Phosphazide,330.21,C10H13N5O6P,"InChI=1S/C10H12N5O6P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(21-8)4-20-22(18)19/h3,6-8H,2,4H2,1H3,(H-,12,16,17,18,19)/p+1/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P+](=O)O)N=[N+]=[N-],OIGMNCCZTBRUJH-XLPZGREQSA-O,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6335371,Octadecylsilane,281.6,C18H37Si,"InChI=1S/C18H37Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3",CCCCCCCCCCCCCCCCCC[Si],FUESFIVIIFEDFI-UHFFFAOYSA-N,6,NULL,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
6335502,(+)-Deoxypyridinoline,413.4,C18H29N4O7,"InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1/t12-,13-,14-/m0/s1",C1=C(C(=C(C=[N+]1CCCC[C@@H](C(=O)O)N)O)C[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N,ZAHDXEIQWWLQQL-IHRRRGAJSA-O,3,-8.3,4,NA,NA,4,NA,3,NA,NA,207,NA,NA,207,NA,154,NA,NA,3,11
6335902,Stannin,183.8,C5H5Sn,InChI=1S/C5H5.Sn/c1-3-5-4-2;/h1-5H;,C1=CC=[Sn]C=C1,XKEXPKRXNCVBFB-UHFFFAOYSA-N,3,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
6335948,3-Aminopropylphosphinic acid,122.08,C3H9NO2P,InChI=1S/C3H8NO2P/c4-2-1-3-7(5)6/h1-4H2/p+1,C(CN)C[P+](=O)O,MQIWYGZSHIXQIU-UHFFFAOYSA-O,9,-1.4,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
6336105,(2S)-2-(2-Methylhydrazinyl)propanoic Acid,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-3(4(7)8)6-5-2/h3,5-6H,1-2H3,(H,7,8)/t3-/m0/s1",C[C@@H](C(=O)O)NNC,FXRCOPXYYFCICU-VKHMYHEASA-N,2,-2.7,1,1,NA,NA,NA,NA,1,NA,96,96,NA,NA,NA,NA,96,NA,3,3
6336173,(E)-N-[3-(3-Methoxyphenyl)prop-2-ynoxy]-1-azabicyclo[2.2.1]heptan-3-imine,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-19-15-6-2-4-13(10-15)5-3-9-20-17-16-12-18-8-7-14(16)11-18/h2,4,6,10,14H,7-9,11-12H2,1H3/b17-16-",COC1=CC=CC(=C1)C#CCO/N=C\\2/CN3CCC2C3,FXBXWJPMXQHOGD-MSUUIHNZSA-N,1,2.4,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
6336338,"Pyrrolo(2,1-a)isoquinoline, 1,2,3,5,6,10b-hexahydro-6-(4-(methylthio)phenyl)-, (6R,10bS)-",295.4,C19H21NS,"InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1",CSC1=CC=C(C=C1)[C@H]2CN3CCC[C@H]3C4=CC=CC=C24,YVKDUIAAPBKHMJ-MOPGFXCFSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
6336525,"Benzeneethanamine, 4-(dimethylamino)-alpha,2-dimethyl-, (alphaR)-",192.3,C12H20N2,"InChI=1S/C12H20N2/c1-9-7-12(14(3)4)6-5-11(9)8-10(2)13/h5-7,10H,8,13H2,1-4H3/t10-/m1/s1",CC1=C(C=CC(=C1)N(C)C)C[C@@H](C)N,HFQMYSHATTXRTC-SNVBAGLBSA-N,3,2.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,3,3
6337614,Palonosetron,296.4,C19H24N2O,"InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1",C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5,CPZBLNMUGSZIPR-NVXWUHKLSA-N,14,2.8,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
6337640,"Dizocilpine, (-)-",221.3,C16H15N,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m0/s1",C[C@]12C3=CC=CC=C3C[C@H](N1)C4=CC=CC=C24,LBOJYSIDWZQNJS-JKSUJKDBSA-N,11,2.8,7,1,1,6,NA,9,2,NA,482,69,69,413,NA,619,138,NA,6,26
6338045,3-[(1S)-1-Phenylethyl]-4-imidazolecarboxylic acid ethyl ester,244.29,C14H16N2O2,"InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m0/s1",CCOC(=O)C1=CN=CN1[C@@H](C)C2=CC=CC=C2,NPUKDXXFDDZOKR-NSHDSACASA-N,12,3,2,NA,1,2,NA,4,1,NA,105,NA,53,105,NA,210,53,NA,5,10
6338343,Cyanoboron(1-),36.83,CBN,InChI=1S/CBN/c2-1-3/q-1,[B-]C#N,ZPAQOEQIFZUYRH-UHFFFAOYSA-N,2,NULL,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,NA,NA,NA,NA,NA,1,2
6348564,(+)-2-Amino-7-phosphonoheptanoic acid,225.18,C7H16NO5P,"InChI=1S/C7H16NO5P/c8-6(7(9)10)4-2-1-3-5-14(11,12)13/h6H,1-5,8H2,(H,9,10)(H2,11,12,13)/t6-/m0/s1",C(CC[C@@H](C(=O)O)N)CCP(=O)(O)O,MYDMWESTDPJANS-LURJTMIESA-N,5,-3.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,252,NA,NA,1,3
6350580,"[(1R,5R)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dichlorobenzoate",314.2,C15H17Cl2NO2,"InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/t12-,13-/m1/s1",CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl,MNJNPLVXBISNSX-CHWSQXEVSA-N,5,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
6364620,Chembl4171551,791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31+,32+,33-,34?,35?,36?,38+,40-,41?,42-,44+,45?/m1/s1",CCC\\1CCC2[C@@H](C([C@H](C3(O2)CC[C@H](C(O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-VVXVDZGXSA-N,7,7.1,15,NA,4,15,1,25,2,NA,825,NA,220,825,55,1375,110,NA,6,62
6364669,"4H-Cyclopent[f]oxacyclotridecin-4-one, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1,13-dihydroxy-6-methyl-, (1R,2E,6S,10E,11aS,13S,14aR)-",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14?,15+/m0/s1",C[C@H]1CCC/C=C/C2C[C@@H](CC2[C@@H](/C=C/C(=O)O1)O)O,KQNZDYYTLMIZCT-GZQRUAOLSA-N,9,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1714,54,NA,4,90
6364989,"4,4,5,5-Tetramethyl-1,3,2-dioxaborolane",126.97,C6H12BO2,"InChI=1S/C6H12BO2/c1-5(2)6(3,4)9-7-8-5/h1-4H3",[B]1OC(C(O1)(C)C)(C)C,LZPWAYBEOJRFAX-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,171,NA,NA,2,3
6372196,Stearoyl Ceramide,566,C36H71NO3,"InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+",CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(/C=C/CCCCCCCCCCCCC)O,VODZWWMEJITOND-OWWNRXNESA-N,2,13.9,2,2,NA,NA,NA,4,NA,NA,165,165,NA,NA,NA,331,NA,NA,3,8
6372334,(E)-(4-Amino-5-ethoxy-2-methyl-5-oxopent-2-en-1-yl)phosphonic acid,237.19,C8H16NO5P,"InChI=1S/C8H16NO5P/c1-3-14-8(10)7(9)4-6(2)5-15(11,12)13/h4,7H,3,5,9H2,1-2H3,(H2,11,12,13)/b6-4+",CCOC(=O)C(/C=C(\\C)/CP(=O)(O)O)N,OKDOWCKDTWNRCB-GQCTYLIASA-N,7,-3.4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,145,NA,73,NA,NA,2,3
6372577,"[10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11+,15-14+,18-17+,21-20+",CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C,IMXSFYNMSOULQS-SXXSVFILSA-N,4,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
6376223,"2-[(11E,13Z)-6-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14+",CC1C/C=C\\C=C\\C(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-STFWFYIMSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
6376436,beta-Bixin,394.5,C25H30O4,"InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(=O)OC)/C=C/C=C(\\C)/C=C/C(=O)O,RAFGELQLHMBRHD-IFNPSABLSA-N,12,7.5,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,219,NA,NA,2,4
6381428,"Germacra-1(10),4,11(13)-triene-12,14-dioic acid, 2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate, (E)-",344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+",C/C/1=C\\C2C(C(CC3=CC(C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-UXBLZVDNSA-N,3,2.4,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
6384103,[(E)-3-Hydroxy-2-(octanoylamino)octadec-4-enyl] dihydrogen phosphate,505.7,C26H52NO6P,"InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+",CCCCCCCCCCCCC/C=C/C(C(COP(=O)(O)O)NC(=O)CCCCCCC)O,VSSNYUXSRXINIP-XUTLUUPISA-N,2,7.4,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
6384256,Cryptoxanthin,552.9,C40H56O,"InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C,DMASLKHVQRHNES-QQGJMDNJSA-N,6,12.3,1,1,NA,1,NA,2,NA,NA,70,70,NA,70,NA,139,NA,NA,4,5
6385473,"6-[[9-Acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid",1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+",C/C=C(\\C)/C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C,AXNVHPCVMSNXNP-AUEPDCJTSA-N,8,0.7,1,NA,NA,2,NA,2,NA,NA,69,NA,NA,138,NA,138,NA,NA,3,5
6397984,"3-[5-Methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoic Acid",248.27,C14H16O4,"InChI=1S/C14H16O4/c1-3-4-5-6-12-10(2)9-11(14(17)18-12)7-8-13(15)16/h3-6,9,12H,2,7-8H2,1H3,(H,15,16)/b4-3+,6-5+",C/C=C/C=C/C1C(=C)C=C(C(=O)O1)CCC(=O)O,XMBYWWHLSMXSPA-VNKDHWASSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
6398603,"(2R)-4-[(2R)-9-[5-[1,4-Dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one",638.9,C37H66O8,"InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30?,31?,32?,33?,34?,35?,36?/m1/s1",CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCCC[C@H](CC3=C[C@H](OC3=O)C)O)O)O)O,HKMBLJVHVBJAIH-UXIZWXTGSA-N,3,8.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
6398678,CID 6398678,554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9?,15-/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H](C(C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-PNXOPNSCSA-N,1,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
6398761,Maxacalcitol,418.6,C26H42O4,"InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1",C[C@@H]([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O,DTXXSJZBSTYZKE-ZDQKKZTESA-N,14,3.5,4,1,NA,NA,NA,2,NA,NA,258,65,NA,NA,NA,129,NA,NA,3,7
6398884,"{(1R,3Alphas,4S,5S,7alphaR)-1-[(1R)-1,5-dimethylhexyl]-5-[(1R,4S)-4-hydroxy-1-methyl-2-oxocyclohexyl]-7-alpha-methyloctahydro-1H-inden-4-yl}acetaldehyde",418.7,C27H46O3,"InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]([C@H]2CC=O)[C@]3(CC[C@@H](CC3=O)O)C)C,YAKOGNWFSAFQBB-MCFZVKJISA-N,2,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6398888,Fedaa-1106 F-18,426.4,C24H23F2NO4,"InChI=1S/C24H23F2NO4/c1-17(28)27(16-18-14-21(29-2)9-11-23(18)30-13-12-25)22-15-19(26)8-10-24(22)31-20-6-4-3-5-7-20/h3-11,14-15H,12-13,16H2,1-2H3/i25-1",CC(=O)N(CC1=C(C=CC(=C1)OC)OCC[18F])C2=C(C=CC(=C2)F)OC3=CC=CC=C3,NZVKWLWAFUSDQE-FNNGWQQSSA-N,7,4.7,2,NA,NA,NA,NA,3,NA,NA,173,NA,NA,NA,NA,260,NA,NA,2,5
6398970,"(6R,7R)-7-[[2-(2-Amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/t8-,12-/m1/s1",C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-PRHODGIISA-N,12,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
6398971,"(1S,5R,10S,11R,13R,14S,15S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol",343.5,C22H33NO2,"InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14?,15-,16+,17-,18?,19-,20+,21+,22+/m1/s1",CCN1C[C@@]2(CCC[C@@]34[C@@H]2CC(C31)[C@]56[C@H]4[C@H]([C@H](CC5)C(=C)[C@H]6O)O)C,OVXLNQAYPUEDSI-BZBBVQCLSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6399012,(+/-)-(E)-Methyl-2-[(E)-hydroxyimino]-5-nitro-6-methoxy-3-hexeneamide,231.21,C8H13N3O5,"InChI=1S/C8H13N3O5/c1-5(3-6(10-13)8(9)12)7(4-16-2)11(14)15/h3,7,13H,4H2,1-2H3,(H2,9,12)/b5-3+,10-6+",C/C(=C\\C(=N/O)\\C(=O)N)/C(COC)[N+](=O)[O-],HCUOEKSZWPGJIM-YBRHCDHNSA-N,3,0.6,1,NA,NA,4,NA,NA,1,NA,67,NA,NA,267,NA,NA,67,NA,3,6
6399253,E-Cefdinir,395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12-/m1/s1",C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N/O)/C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-RWFJUVPESA-N,10,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
6400441,Octrotide,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1",C[C@H]([C@@H](CO)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)O)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)O,DEQANNDTNATYII-RRCPSWKPSA-N,11,1,10,3,NA,5,NA,6,2,NA,431,129,NA,216,NA,259,86,NA,5,26
6409958,1-Methyl-3-[(E)-[(2E)-1-methyl-2-[(Z)-[methylamino(sulfanyl)methylene]hydrazono]propylidene]amino]isothiourea,260.399,C8H16N6S2,"InChI=1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)/b11-5+,12-6+",C/C(=N\\NC(=S)NC)/C(=N/NC(=S)NC)/C,UTPYTEWRMXITIN-YDWXAUTNSA-N,2,0,5,NA,NA,14,NA,21,3,NA,341,NA,NA,956,NA,1433,205,NA,4,43
6410685,"3-Pyridazinamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-4-nitro-",337.4,C14H19N5O3S,"InChI=1S/C14H19N5O3S/c1-18(2)9-11-3-4-12(22-11)10-23-8-7-15-14-13(19(20)21)5-6-16-17-14/h3-6H,7-10H2,1-2H3,(H,15,17)",CN(C)CC1=CC=C(O1)CSCCNC2=C(C=CN=N2)[N+](=O)[O-],YSANROTYHBNTDV-UHFFFAOYSA-N,8,1.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6413528,"(E,2Z)-2-Hydroxyimino-6-methoxy-4-methyl-5-nitrohex-3-enamide",231.21,C8H13N3O5,"InChI=1S/C8H13N3O5/c1-5(3-6(10-13)8(9)12)7(4-16-2)11(14)15/h3,7,13H,4H2,1-2H3,(H2,9,12)/b5-3+,10-6-",C/C(=C\\C(=N\\O)\\C(=O)N)/C(COC)[N+](=O)[O-],HCUOEKSZWPGJIM-IYNMRSRQSA-N,6,0.6,1,NA,NA,4,NA,NA,1,NA,67,NA,NA,268,NA,NA,67,NA,3,6
6413900,1-Methyl-3-[(Z)-[(3Z)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea,260.399,C8H16N6S2,"InChI=1S/C8H16N6S2/c1-5(11-13-7(15)9-3)6(2)12-14-8(16)10-4/h1-4H3,(H2,9,13,15)(H2,10,14,16)/b11-5-,12-6-",C/C(=N/NC(=S)NC)/C(=N\\NC(=S)NC)/C,UTPYTEWRMXITIN-CBIKUMSCSA-N,3,0,5,NA,NA,14,NA,21,3,NA,341,NA,NA,956,NA,1433,205,NA,4,43
6419323,CID 6419323,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17?,19?,20-/m0/s1",CN1CC2(C3CC4[C@]5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-VUMTWQQNSA-N,9,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
6419718,Omigapil,275.3,C19H17NO,"InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3",CN(CC#C)CC1=CC2=CC=CC=C2OC3=CC=CC=C31,QLMMOGWZCFQAPU-UHFFFAOYSA-N,9,3.4,1,NA,NA,10,1,5,NA,NA,86,NA,NA,809,86,404,NA,NA,4,17
6419725,alpha-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C,ANVAOWXLWRTKGA-NTXLUARGSA-N,11,13.6,19,14,NA,9,NA,17,NA,1,997,735,NA,472,NA,892,NA,52,5,60
6419737,"9,10-Di(methoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol",318.4,C19H29NO3,"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/i3-1",CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)O[11CH3],WEQLWGNDNRARGE-KTXUZGJCSA-N,3,3.2,1,6,1,18,NA,3,7,1,77,463,77,1388,NA,231,540,77,7,37
6419748,"(3R,4R,6R)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28?/m1/s1",CC12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-UUUCIFKISA-N,7,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
6419773,"5,7-Dihydroxy-2-(4-hydroxyphenyl)chromene-3,4-dione",286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,15-18H",C1=CC(=CC=C1C2C(=O)C(=O)C3=C(C=C(C=C3O2)O)O)O,FMQGOSLZLQKFAM-UHFFFAOYSA-N,5,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6419835,(-)-Catechin gallate,442.4,C22H18O10,"InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1",C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,LSHVYAFMTMFKBA-CTNGQTDRSA-N,10,1.5,4,NA,NA,NA,NA,2,NA,NA,297,NA,NA,NA,NA,148,NA,NA,2,6
6419868,Acetylbenzoylaconine,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25?,26+,27+,28-,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@H](C34[C@@H]1[C@H]([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-WSORPINJSA-N,6,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
6419898,CID 6419898,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-JMRHEKERSA-N,12,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
6419901,"(1R,3R,5S,9R,12S,13R,14R)-1-Hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione",292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10?,13-,14-,15+/m1/s1",CC(=C)[C@@H]1[C@@H]2C3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-LRQBLGHVSA-N,6,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
6419932,"[(1R,2R,4S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate",285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14?,15-,16+/m1/s1",CN1[C@@H]2CC(CC1[C@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4,JJNVDCBKBUSUII-IHTQCXBNSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6419939,"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21-,22+,23-,24+,25?,26?,27+,28+/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-RBSJMJCGSA-N,9,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
6419971,"(1R,4S,5'S,6R,6'R,8R,10E,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-KKWNAUQJSA-N,12,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
6419972,"[6-[6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-Acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,29+,30+,31-,34?,35?,36?,37?,38+,39+,40?,41?,42?/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-ZQXIYRAGSA-N,8,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
6419993,"Ginkgolide A, analytical standard",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-ZJZLDMJOSA-N,7,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
6420032,Mycostatin,926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42+,43?,44?,46?,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,VQOXZBDYSJBXMA-GLBPGAGLSA-N,14,-0.2,1,1,NA,NA,NA,1,NA,NA,51,51,NA,NA,NA,51,NA,NA,3,3
6420045,"3-Methylbutanoic acid [(2R,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester",548.6,C28H40N2O9,"InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23?,25+/m1/s1",CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)C([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C,UIFFUZWRFRDZJC-KSVNMYRZSA-N,11,5.3,11,3,2,11,1,28,4,NA,617,168,112,617,56,1570,224,NA,7,60
6420074,"1-Methyl-1-nitroso-3-[(3S,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3?,4-,5+,6-,7?/m0/s1",CN(C(=O)N[C@H]1[C@@H]([C@@H](C(OC1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-BLYWCMIRSA-N,11,-1.4,602,228,2,20,NA,447,3,NA,20485,7758,68,681,NA,15210,102,NA,6,1302
6420096,Aminomethanol,47.057,CH5NO,"InChI=1S/CH5NO/c2-1-3/h3H,1-2H2",C(N)O,XMYQHJDBLRZMLW-UHFFFAOYSA-N,4,-1.3,1,NA,NA,1,NA,NA,1,NA,71,NA,NA,71,NA,NA,71,NA,3,3
6420160,"(S)-1-(2-Amino-2-carboxyethyl)-3(2-carboxythiophene-3-YL-methyl)-5-methylpyrimidine-2,4-dione",353.35,C14H15N3O6S,"InChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1",CC1=CN(C(=O)N(C1=O)CC2=C(SC=C2)C(=O)O)C[C@@H](C(=O)O)N,ZTAZUCRXCRXNSU-VIFPVBQESA-N,8,-2.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,87,NA,87,87,NA,3,3
6420161,"(S)-1-(2-Amino-2-carboxyethyl)-3-(2-carboxybenzyl)pyrimidine-2,4-dione",333.3,C15H15N3O6,"InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1",C1=CC=C(C(=C1)CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O,UUIYULWYHDSXHL-NSHDSACASA-N,9,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
6420204,Unii-M3708K4Z4V,365.5,C21H26N4O2,"InChI=1S/C21H26N4O2/c1-6-24(7-2)19(26)13-18-20(16-8-10-17(27-5)11-9-16)23-25-15(4)12-14(3)22-21(18)25/h8-12H,6-7,13H2,1-5H3/i5-1",CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)O[11CH3])C)C,ILZWUAWCTNWSFZ-SFIIULIVSA-N,5,2.9,2,1,NA,1,NA,6,NA,NA,160,80,NA,80,NA,480,NA,NA,4,10
6420205,"(10Br)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-9-ol",246.33,C15H21NO2,"InChI=1S/C15H21NO2/c1-2-7-16-8-9-18-15-13-10-12(17)5-3-11(13)4-6-14(15)16/h3,5,10,14-15,17H,2,4,6-9H2,1H3/t14?,15-/m1/s1/i7-1",CC[11CH2]N1CCO[C@H]2C1CCC3=C2C=C(C=C3)O,JCSREICEMHWFAY-LPFOLIHTSA-N,6,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
6420206,Isoremoxipride C-11,370.27,C16H23BrN2O3,"InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1/i3-1",CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2)Br)OC)O[11CH3],QAECXZXKVURFMR-SPFAIMGWSA-N,5,2.7,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,306,NA,NA,NA,NA,1,4
6420207,"(6Ar)-2-Methoxy-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol",324.4,C20H23NO3,"InChI=1S/C20H23NO3/c1-3-7-21-8-6-13-9-14(24-2)11-15-18(13)16(21)10-12-4-5-17(22)20(23)19(12)15/h4-5,9,11,16,22-23H,3,6-8,10H2,1-2H3/t16-/m1/s1/i2-1",CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O[11CH3])C(=C(C=C4)O)O,WNNMRMNAGNMVEW-PVPKDJPJSA-N,6,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
6420504,10-Hydroxynortriptyline,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-20-12-6-11-16-15-8-3-2-7-14(15)13-19(21)18-10-5-4-9-17(16)18/h2-5,7-11,19-21H,6,12-13H2,1H3/b16-11-",CNCC/C=C\\1/C2=CC=CC=C2CC(C3=CC=CC=C31)O,VAGXZGJKNUNLHK-WJDWOHSUSA-N,6,3.4,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
6422124,Ciproxifan,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)",C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3,ACQBHJXEAYTHCY-UHFFFAOYSA-N,10,2.5,6,NA,NA,1,NA,2,NA,NA,435,NA,NA,73,NA,145,NA,NA,3,9
6422843,Pyraclostrobin,387.8,C19H18ClN3O4,"InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3",COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,HZRSNVGNWUDEFX-UHFFFAOYSA-N,15,4.1,1,NA,1,1,NA,2,NA,NA,67,NA,67,67,NA,134,NA,NA,4,5
6425564,"1-Phenyl-3,9-dihydro-purine-2,6-dione",228.21,C11H8N4O2,"InChI=1S/C11H8N4O2/c16-10-8-9(13-6-12-8)14-11(17)15(10)7-4-2-1-3-5-7/h1-6H,(H,12,13)(H,14,17)",C1=CC=C(C=C1)N2C(=O)C3=C(NC2=O)N=CN3,OFQXVHPYWBHEMD-UHFFFAOYSA-N,2,1.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,1,2
6426632,"6-(6-Aminopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",345.27,C10H12N5O5PS,"InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)",C1C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(O1)O,SMPNJFHAPJOHPP-UHFFFAOYSA-N,2,-0.8,3,NA,1,2,NA,1,3,NA,193,NA,64,129,NA,64,193,NA,5,10
6426638,"6-(6-Amino-8-bromopurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",424.17,C10H11BrN5O5PS,"InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)",C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=S)(O1)O,RBORURQQJIQWBS-UHFFFAOYSA-N,4,0.2,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,151,NA,NA,2,3
6426689,Dihydro Ergotamine Ring-opened Acid,583.7,C33H37N5O5,"InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23?,25-,26+,27+,32-,33+/m1/s1",C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CC6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C,LUZRJRNZXALNLM-XKNNNLKHSA-N,4,2.4,9,3,NA,2,NA,1,NA,NA,641,214,NA,143,NA,71,NA,NA,4,15
6426706,Gly-Arg,231.25,C8H17N5O3,"InChI=1S/C8H17N5O3/c9-4-6(14)13-5(7(15)16)2-1-3-12-8(10)11/h5H,1-4,9H2,(H,13,14)(H,15,16)(H4,10,11,12)/t5-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)CN)CN=C(N)N,JLXVRFDTDUGQEE-YFKPBYRVSA-N,5,-4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,1,2
6426709,L-Prolylglycine,172.18,C7H12N2O3,"InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/t5-/m0/s1",C1C[C@H](NC1)C(=O)NCC(=O)O,RNKSNIBMTUYWSH-YFKPBYRVSA-N,6,-3,NA,NA,2,NA,NA,1,NA,NA,NA,NA,151,NA,NA,75,NA,NA,2,3
6426760,"3-[3-[4-[2-(3-Fluorophenyl)ethyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole",432.5,C25H29FN6,"InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2",C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)N4C=NN=C4)CCC5=CC(=CC=C5)F,ZUTQCPBDRJBADG-UHFFFAOYSA-N,10,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6426802,Breviscapine,462.4,C21H18O12,"InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)",C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O,DJSISFGPUUYILV-UHFFFAOYSA-N,5,0.8,2,NA,NA,NA,NA,1,NA,NA,141,NA,NA,NA,NA,70,NA,NA,2,3
6426852,3-(3-Methylbutanoyloxy)-4-trimethylammonio-butanoate,246.32,C12H24NO4,"InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/p+1",CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C,IGQBPDJNUXPEMT-UHFFFAOYSA-O,2,1,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
6426860,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",448.4,C21H20O11,"InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2",C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O,ODBRNZZJSYPIDI-UHFFFAOYSA-N,7,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6426869,"[(1S,6S,7S,8R,9R,13S,16S,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19?,20-,21?,22-,23-,24?,25?,26-,27?,28-,30-,31?,32-,33+/m0/s1",CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@]5(CC[C@@H]([C@@]4(C3N(C5)C)C6C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)OC)COC)OC,FIDOCHXHMJHKRW-RDHSYSNTSA-N,3,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
6426871,"[(1S,6S,7S,8R,9R,13R,14R,16S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+,21?,22+,23+,24?,25?,26+,27?,28+,30+,31?,32+,33-/m1/s1",CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)C6C1C(C(C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)C)COC)OC,XUHJBXVYNBQQBD-FYRQRRGPSA-N,3,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
6426893,"Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3beta,4alpha,16beta)-",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19?,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,34?,35?,36-/m0/s1",CC1CCC2C(C3(C(CC4(C5CCC6[C@]7(C(CCC6(C5(O7)CC4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O,FVECELJHCSPHKY-YYJTUDPASA-N,9,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
6426904,[3-Carboxylato-2-(pentanoyloxy)propyl]trimethylaminium,246.32,C12H24NO4,"InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1",CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,VSNFQQXVMPSASB-UHFFFAOYSA-O,2,1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6426909,(-)-Coronaridine,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-PZXGUROGSA-N,4,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
6426933,"(2R)-3-[(6R)-2-[(E,2R)-4-[(2'R,8Ar)-4-hydroxy-2-[(3S)-1-hydroxy-3-[(2S,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27?,28+,30+,31?,32?,33-,34?,35?,36?,37+,38?,39?,41-,42+,43?,44-/m1/s1",CC1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)CC(C3C(=C)C(C4[C@H](O3)CCC5(O4)CC[C@@H](O5)/C=C/[C@@H](C)C6CC(=C[C@@]7(O6)C(CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-PDJKBHKBSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
6426938,"[(8R,9R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21?,22?,24?,25?,27?,28?,29?,30-,33?,34?,35+,36?,37-/m0/s1",CCN1CC2(CCC(C34C2[C@@H]([C@](C31)([C@]5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-SCAXRLHISA-N,4,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
6426943,Lys-Asp,261.279,C10H19N3O5,"InChI=1S/C10H19N3O5/c11-4-2-1-3-6(12)9(16)13-7(10(17)18)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N,CIOWSLJGLSUOME-BQBZGAKWSA-N,5,-6.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
6427004,L-Alanyl-L-threonine,190.2,C7H14N2O4,"InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1",C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O,BUQICHWNXBIBOG-LMVFSUKVSA-N,5,-3.9,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
6427014,epsilon-(gamma-Glutamyl)lysine,275.3,C11H21N3O5,"InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1",C(CCNC(=O)CC[C@@H](C(=O)O)N)C[C@H](C(=O)O)N,JPKNLFVGUZRHOB-SFYZADRCSA-N,4,-6.3,10,NA,6,4,NA,10,NA,1,700,NA,420,280,NA,700,NA,70,5,31
6427052,Glu-Gly,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c8-4(1-2-5(10)11)7(14)9-3-6(12)13/h4H,1-3,8H2,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1",C(CC(=O)O)[C@@H](C(=O)NCC(=O)O)N,LSPKYLAFTPBWIL-BYPYZUCNSA-N,6,-4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
6427057,"(1R,4S,6R,10E,14E,16E,21R)-6'-Butan-2-yl-21,24-dihydroxy-12-[(2R,4S,6S)-5-[(2S,4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26?,28?,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,47+,48?/m0/s1",CCC(C)C1C(CC[C@@]2(O1)C[C@@H]3CC(O2)C/C=C(/C(C(/C=C/C=C/4\\COC5C4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H](C([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-ZLRQRZFZSA-N,12,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
6427117,Dihydroagarofuran,222.37,C15H26O,"InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15?/m0/s1",C[C@H]1CCC[C@]2(C13C[C@H](CC2)C(O3)(C)C)C,HVAVUZLEYSAYGE-KFUGQBAVSA-N,5,3.9,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
6427124,alpha Dihydroequilenin,268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16?,17-,18?/m1/s1",CC12CCC3=C(C1CC[C@H]2O)C=CC4=C3C=CC(=C4)O,RYWZPRVUQHMJFF-LXPRWKDFSA-N,3,3.8,3,NA,NA,1,NA,5,NA,NA,254,NA,NA,85,NA,423,NA,NA,3,9
6427143,"5beta-Pregnane-3alpha,20alpha-diol",320.5,C21H36O2,"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15-,16?,17?,18?,19?,20?,21?/m1/s1",C[C@H](C1CCC2C1(CCC3C2CC[C@H]4C3(CC[C@H](C4)O)C)C)O,YWYQTGBBEZQBGO-IXHODDJLSA-N,5,5.2,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
6427285,Cholesterin acetate,428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1",C[C@H](CCCC(C)C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-JUTJDYIZSA-N,6,9.1,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
6428543,3-Hydroxy-2-octanone,144.21,C8H16O2,"InChI=1S/C8H16O2/c1-3-4-5-6-8(10)7(2)9/h8,10H,3-6H2,1-2H3",CCCCCC(C(=O)C)O,QWEHQNZGVUHHME-UHFFFAOYSA-N,8,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6428637,"(1S,3Ar,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene",412.7,C30H52,"InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22?,23?,24?,25?,27+,28-,29+,30+/m0/s1",CC(C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCCC(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C,NKMDIWKRKQFYPH-BYFOKHJKSA-N,4,11.5,3,NA,NA,NA,NA,2,NA,NA,196,NA,NA,NA,NA,130,NA,NA,2,5
6428659,"Ergost-5-en-3-ol, (3beta,24R)-",400.7,C28H48O,"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m0/s1",CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C,SGNBVLSWZMBQTH-FEGPEKPQSA-N,6,8.8,11,2,NA,NA,NA,8,NA,NA,651,118,NA,NA,NA,473,NA,NA,3,21
6429022,trans-Calamenene,202.33,C15H22,"InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1",C[C@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)C,PGTJIOWQJWHTJJ-QWHCGFSZSA-N,5,5.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6429077,Calamenene,202.33,C15H22,"InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1",C[C@H]1CC[C@H](C2=C1C=CC(=C2)C)C(C)C,PGTJIOWQJWHTJJ-STQMWFEESA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
6429301,"(1S,4E,9S)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene",204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m1/s1",C/C/1=C\\CCC(=C)[C@H]2CC([C@H]2CC1)(C)C,NPNUFJAVOOONJE-BLOBHPOZSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
6430745,4'-Methyl-alpha-pyrrolidinopropiophenone,217.31,C14H19NO,"InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3",CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2,APSJUNFBAXIXLK-UHFFFAOYSA-N,6,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6431005,cis-Linoleic acid,266.4,C17H30O2,"InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h5-6,8-9H,2-4,7,10-16H2,1H3,(H,18,19)/b6-5-,9-8-",CCCC/C=C\\C/C=C\\CCCCCCCC(=O)O,LEIXEEFBKOMCEQ-AFJQJTPPSA-N,3,6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
6431297,"9,17-Octadecadienal",264.4,C18H32O,"InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9+",C=CCCCCCC/C=C/CCCCCCCC=O,RXORHYFDDNAOQS-MDZDMXLPSA-N,2,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
6431302,(-)-alpha-Cadinol,222.37,C15H26O,"InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m1/s1",CC1=CC2[C@H](CC[C@](C2CC1)(C)O)C(C)C,LHYHMMRYTDARSZ-URGYJCLVSA-N,3,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6431876,"(1S,3R,6S,8R,11S,13R,16R,18R,21S,23R,26S,28R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol",972.8,C36H60O30,"InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36-/m1/s1",C(C1[C@@H]2C(C([C@H](O1)O[C@@H]3C(O[C@@H](C(C3O)O)O[C@@H]4C(O[C@@H](C(C4O)O)O[C@H]5C(O[C@@H](C(C5O)O)O[C@@H]6C(O[C@@H](C(C6O)O)O[C@@H]7C(O[C@H](O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O,HFHDHCJBZVLPGP-JCIXYECLSA-N,7,-12.9,4,NA,NA,1,NA,4,NA,NA,252,NA,NA,63,NA,252,NA,NA,3,9
6432008,"Cyclopentaneacetic acid, 3-oxo-trans-2-(cis-2-pentenyl), methyl ester",224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1",CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-XKFHPXPTSA-N,10,1.9,8,NA,NA,3,NA,6,2,NA,460,NA,NA,172,NA,345,115,NA,4,19
6432145,Dichloromethylene,82.91,CCl2,InChI=1S/CCl2/c2-1-3,[C](Cl)Cl,PFBUKDPBVNJDEW-UHFFFAOYSA-N,5,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
6432173,"Actinidiolide, dihydro-",180.24,C11H16O2,"InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1",C[C@@]12CCCC(C1=CC(=O)O2)(C)C,IMKHDCBNRDRUEB-LLVKDONJSA-N,7,2.2,2,NA,NA,NA,NA,1,NA,NA,169,NA,NA,NA,NA,85,NA,NA,2,3
6432176,"1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-",204.35,C15H24,"InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12?,13?,15+/m0/s1",C[C@H]1CCC=C2[C@@]1(C3C(C3(C)C)CC2)C,MBIPADCEHSKJDQ-LAKVINJISA-N,3,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
6432178,"Stigmasta-5,24(28)-dien-3beta-ol, (Z)-",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20?,23-,24?,25?,26?,27?,28?,29?/m0/s1",C/C=C(/CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)\\C(C)C,OSELKOCHBMDKEJ-VFZHZRQBSA-N,3,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
6432196,"Androstane-3,17-diol, (3alpha,5beta,17beta)-",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17+,18?,19?/m1/s1",CC12CC[C@H](C[C@H]1CCC3C2CCC4(C3CC[C@@H]4O)C)O,CBMYJHIOYJEBSB-GCFMDFLISA-N,4,4.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
6432197,"Androstane-3,17-diol, (3alpha,5alpha,17beta)-",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,17-,18?,19?/m0/s1",CC12CC[C@H](C[C@@H]1CCC3C2CCC4(C3CC[C@@H]4O)C)O,CBMYJHIOYJEBSB-IWZWMSHPSA-N,2,4.2,2,NA,NA,NA,NA,2,NA,NA,140,NA,NA,NA,NA,140,NA,NA,2,4
6432221,tau-Muurolol,222.37,C15H26O,"InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1",CC1=CC2[C@@H](CC[C@](C2CC1)(C)O)C(C)C,LHYHMMRYTDARSZ-PPWQZUPISA-N,2,3.3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
6432313,4alphaH-Eudesmane,208.38,C15H28,"InChI=1S/C15H28/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h11-14H,5-10H2,1-4H3/t12-,13+,14-,15+/m1/s1",C[C@@H]1CCC[C@@]2([C@@H]1C[C@H](CC2)C(C)C)C,DYEQPYSFRWUNNV-BARDWOONSA-N,3,6.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6432367,Thujanol,154.25,C10H18O,"InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7?,8?,9-,10?/m0/s1",CC1[C@H](CC2(C1C2)C(C)C)O,DZVXRFMREAADPP-HTEYAMCKSA-N,6,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
6432419,3-Pentenyl,69.12,C5H9,"InChI=1S/C5H9/c1-3-5-4-2/h4-5H,1,3H2,2H3/b5-4+",C/C=C/C[CH2],NPUZFKMKEFBWLV-SNAWJCMRSA-N,3,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6432440,Tribromomethyl radical,251.72,CBr3,InChI=1S/CBr3/c2-1(3)4,[C](Br)(Br)Br,ROWMQJJMCWDJDT-UHFFFAOYSA-N,2,2.8,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,148,NA,148,NA,NA,2,4
6432455,"Naphthalene, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-2-(1-methylethenyl)-, [2R-(2alpha,4aalpha,8abeta)]-",204.35,C15H24,"InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14?,15-/m0/s1",CC1=CCC[C@@]2(C1C[C@H](CC2)C(=C)C)C,OZQAPQSEYFAMCY-LWEDLAQUSA-N,3,5.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
6432456,"2-Naphthalenemethanol, decahydro-alpha,alpha,4a-trimethyl-8-methylene-, [2R-(2alpha,4aalpha,8abeta)]-",222.37,C15H26O,"InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?,15-/m0/s1",C[C@@]12CCCC(=C)C1C[C@H](CC2)C(C)(C)O,BOPIMTNSYWYZOC-YOYPFHDYSA-N,2,3.7,1,2,NA,1,NA,NA,NA,NA,71,141,NA,71,NA,NA,NA,NA,3,4
6432494,"6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate",303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16+",CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(CO)C4=CC=CC=C4,STECJAGHUSJQJN-YOHVKPHQSA-N,11,0.9,835,303,12,68,7,248,28,6,38418,13941,552,3129,322,11410,1288,276,8,1507
6432496,"Labd-14-ene-8,13-diol, (13R)-",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18?,19?,20-/m1/s1",C[C@]1(CCC2C(CCCC2([C@H]1CCC(C)(C=C)O)C)(C)C)O,XVULBTBTFGYVRC-QJXPUHBOSA-N,6,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6432553,"Androstane-3,17-diol, (3beta,5alpha,17beta)-",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14?,15?,16?,17-,18?,19?/m0/s1",CC12CC[C@@H](C[C@@H]1CCC3C2CCC4(C3CC[C@@H]4O)C)O,CBMYJHIOYJEBSB-BXFKNBOZSA-N,2,4.2,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
6432562,"Androst-4-en-3-one, 17-(1-oxopropoxy)-, (17beta)-",344.5,C22H32O3,"InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16?,17?,18?,19-,21?,22?/m0/s1",CCC(=O)O[C@H]1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C,PDMMFKSKQVNJMI-QUUHFIRTSA-N,6,4.4,163,99,13,28,NA,147,3,NA,5216,3168,416,896,NA,4704,96,NA,6,453
6432565,alpha-Estradiol,272.4,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15?,16?,17-,18?/m1/s1",CC12CCC3C(C1CC[C@H]2O)CCC4=C3C=CC(=C4)O,VOXZDWNPVJITMN-AWDGRILASA-N,3,4,4,NA,NA,2,NA,4,1,NA,312,NA,NA,156,NA,312,78,NA,4,11
6432590,"Cholesterol, acetate",428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25?,26?,27?,28?,29?/m0/s1",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-MFAYAQHLSA-N,5,9.1,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
6432640,"1H-Cycloprop[e]azulen-7-ol, decahydro-1,1,7-trimethyl-4-methylene-, [1ar-(1aalpha,4aalpha,7beta,7abeta,7balpha)]-",220.35,C15H24O,"InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10?,11?,12?,13?,15-/m0/s1",C[C@@]1(CCC2C1C3C(C3(C)C)CCC2=C)O,FRMCCTDTYSRUBE-YZXOMZRCSA-N,4,3.1,2,NA,NA,1,NA,2,NA,NA,139,NA,NA,70,NA,139,NA,NA,3,5
6432649,17beta-Hydroxy-17alpha-ethynylestr-4-en-3-one,298.4,C20H26O2,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15?,16?,17?,18?,19?,20-/m1/s1",CC12CCC3C(C1CC[C@@]2(C#C)O)CCC4=CC(=O)CCC34,VIKNJXKGJWUCNN-NSDIEPNESA-N,5,3,2,NA,NA,1,NA,1,NA,NA,146,NA,NA,73,NA,73,NA,NA,3,4
6432708,"2-Penten-1-ol, 2-methyl-5-(2-methyl-3-methylenebicyclo[2.2.1]hept-2-yl)-, [1S-[1alpha,2alpha(Z),4alpha]]-",220.35,C15H24O,"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14-,15+/m0/s1",C/C(=C\\CC[C@]1([C@H]2CC[C@@H](C2)C1=C)C)/CO,OJYKYCDSGQGTRJ-MCKJQBSKSA-N,8,4,1,NA,1,1,NA,NA,NA,NA,87,NA,87,87,NA,NA,NA,NA,3,3
6432729,"Cholestan-3-ol, (3beta,5alpha)-",388.7,C27H48O,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26?,27?/m0/s1",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC[C@@H]4C3(CC[C@@H](C4)O)C)C,QYIXCDOBOSTCEI-JKUMBUQESA-N,5,9.4,3,25,NA,NA,NA,8,7,NA,182,1517,NA,NA,NA,486,425,NA,4,43
6432744,"Stigmast-5-en-3-ol, (3beta)-",414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1",CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CC[C@@H](C4)O)C)C)C(C)C,KZJWDPNRJALLNS-GDQWMHGZSA-N,3,9.3,24,7,1,6,NA,18,2,NA,1285,375,54,321,NA,964,107,NA,6,58
6432746,"Phenol, 4,4'-(1,2-diethyl-1,2-ethanediyl)bis-, (R*,S*)-",270.4,C18H22O2,"InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18?/m1/s1",CC[C@H](C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O,PBBGSZCBWVPOOL-QNSVNVJESA-N,9,5.2,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,208,NA,278,69,NA,3,8
6433090,Imidafenacin,319.4,C20H21N3O,"InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)",CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N,SQKXYSGRELMAAU-UHFFFAOYSA-N,13,2.7,2,4,NA,NA,NA,NA,NA,NA,143,286,NA,NA,NA,NA,NA,NA,2,6
6433106,Neramexane,169.31,C11H23N,"InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3",CC1(CC(CC(C1)(C)N)(C)C)C,OGZQTTHDGQBLBT-UHFFFAOYSA-N,8,2.9,6,3,2,2,1,4,1,NA,480,240,160,160,80,320,80,NA,7,19
6433109,Emapunil,401.5,C23H23N5O2,"InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3",CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4,NBMBIEOUVBHEBM-UHFFFAOYSA-N,10,2.6,6,NA,NA,1,NA,13,1,NA,451,NA,NA,75,NA,977,75,NA,4,21
6433110,Zoniporide,320.3,C17H16N6O,"InChI=1S/C17H16N6O/c18-17(19)22-16(24)12-9-21-23(15(12)10-6-7-10)14-5-1-4-13-11(14)3-2-8-20-13/h1-5,8-10H,6-7H2,(H4,18,19,22,24)",C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N,GDXBRVCQGGKXJY-UHFFFAOYSA-N,11,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
6433159,All-trans-Lutein,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35?,36-,37+/m1/s1",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=CC(CC2(C)C)O)C)/C)/C,KBPHJBAIARWVSC-RTIVXWJOSA-N,5,11,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
6433194,Filimarisin,654.8,C35H58O11,"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1",CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O,IMQSIXYSKPIGPD-YQRUMEKGSA-N,7,3.2,12,17,NA,2,NA,38,1,NA,692,980,NA,115,NA,2192,58,NA,5,70
6433205,Methylazoxymethanol,90.08,C2H6N2O2,"InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3-",C/[N+](=N/CO)/[O-],BJNBRIBHKLJMAG-ARJAWSKDSA-N,12,-0.8,9,14,NA,1,NA,21,13,NA,569,885,NA,63,NA,1328,822,NA,5,58
6433206,Sulforaphene,175.3,C6H9NOS2,"InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+",CS(=O)/C=C/CCN=C=S,QKGJFQMGPDVOQE-HWKANZROSA-N,10,1.5,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
6433272,Nilstat,926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-RKEBNKJGSA-N,14,-0.2,1,1,NA,NA,NA,1,NA,NA,51,51,NA,NA,NA,51,NA,NA,3,3
6433293,"2,4-Dihydroxychalcone",240.25,C15H12O3,"InChI=1S/C15H12O3/c16-13-8-6-12(15(18)10-13)7-9-14(17)11-4-2-1-3-5-11/h1-10,16,18H/b9-7+",C1=CC=C(C=C1)C(=O)/C=C/C2=C(C=C(C=C2)O)O,LKNPFZQVNZFLIC-VQHVLOKHSA-N,7,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6433320,Dolichol-20,1382.4,C100H164O,"InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-5",CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCO,KEVPZUBEAUSPNJ-OYHKHEHLSA-N,7,36.6,4,NA,NA,3,NA,6,NA,NA,283,NA,NA,212,NA,424,NA,NA,3,13
6433345,Rifamide,810.9,C43H58N2O13,"InChI=1S/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/m0/s1",CCN(CC)C(=O)COC1=C2C3=C(C(=C1)NC(=O)/C(=C\\C=C\\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C/O[C@@]4(C(=O)C2=C(O4)C(=C3O)C)C)OC)C)OC(=O)C)C)O)C)O)C)/C)O,VFYNXKZVOUXHDX-VDPUEHCXSA-N,6,5.5,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
6433481,Hygromycin A,511.5,C23H29NO12,"InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1",C/C(=C\\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O,YQYJSBFKSSDGFO-IIHALWDASA-N,8,-1.8,1,NA,1,1,NA,2,NA,NA,60,NA,60,60,NA,120,NA,NA,4,5
6433553,"(17E,19E,21E,23E,25E)-4,6,8,10,12,14,16,27-Octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one",654.8,C35H58O11,"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+",CCCCCC(C1C(CC(CC(CC(CC(CC(CC(/C(=C/C=C/C=C/C=C/C=C/C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O,IMQSIXYSKPIGPD-ZPXVTHDFSA-N,7,3.2,12,17,NA,2,NA,38,1,NA,692,981,NA,115,NA,2192,58,NA,5,70
6433556,Bongkrekic acid,486.6,C28H38O7,"InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1",C[C@@H](C/C=C/CC/C=C/C=C\\C[C@H](/C(=C\\C=C(/C)\\C(=O)O)/C)OC)/C=C/C(=C\\C(=O)O)/CC(=O)O,SHCXABJSXUACKU-WUTQZGRKSA-N,11,5.7,2,NA,2,5,NA,6,NA,NA,132,NA,132,329,NA,395,NA,NA,4,15
6433714,"4-Hydroxy-2,3-trans-nonenal",156.22,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5-",CCCCCC(/C=C\\C=O)O,JVJFIQYAHPMBBX-ALCCZGGFSA-N,3,1.7,1,NA,NA,NA,NA,5,NA,NA,80,NA,NA,NA,NA,401,NA,NA,2,6
6433734,Ferulamide,193.2,C10H11NO3,"InChI=1S/C10H11NO3/c1-14-9-6-7(2-4-8(9)12)3-5-10(11)13/h2-6,12H,1H3,(H2,11,13)/b5-3+",COC1=C(C=CC(=C1)/C=C/C(=O)N)O,YYAJJKZSQWOLIP-HWKANZROSA-N,5,0.9,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
6433799,"[(3E,9E)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+",CC1C/C=C/C2C(C(=C)C(C3C2(C(/C=C/C(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-BBXOWAOSSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
6433893,Docosenoic acid,338.6,C22H42O2,"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/b21-20+",CCCCCCCCCCCCCCCCCCC/C=C/C(=O)O,ATNNLHXCRAAGJS-QZQOTICOSA-N,6,10.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
6434100,Flupentixol decanoate,588.8,C33H43F3N2O2S,"InChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+",CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,UIKWDDSLMBHIFT-UVHMKAGCSA-N,7,9.2,1,1,NA,NA,NA,NA,7,NA,71,71,NA,NA,NA,NA,498,NA,3,9
6434191,Meserein,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34?,35-,36+,37+,38?/m1/s1",C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H](C6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-CSWXFLMBSA-N,8,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
6434217,Enzacamene,254.4,C18H22O,"InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+",CC1=CC=C(C=C1)/C=C/2\\C3CCC(C2=O)(C3(C)C)C,HEOCBCNFKCOKBX-SDNWHVSQSA-N,13,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
6434242,Ascofuranone,420.9,C23H29ClO5,"InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/b13-9+,14-8+/t18-/m0/s1",CC1=C(C(=C(C(=C1Cl)O)C/C=C(\\C)/CC/C=C(\\C)/[C@@H]2CC(=O)C(O2)(C)C)O)C=O,VGYPZLGWVQQOST-JUERRSSISA-N,10,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6434253,"24,25-Dihydroxycholecalciferol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25?,27-/m1/s1",C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,FCKJYANJHNLEEP-SRLFHJKTSA-N,7,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
6434324,Auroglaucin,298.4,C19H22O3,"InChI=1S/C19H22O3/c1-4-5-6-7-8-9-16-17(13-20)19(22)15(12-18(16)21)11-10-14(2)3/h4-10,12-13,21-22H,11H2,1-3H3/b5-4+,7-6+,9-8+",C/C=C/C=C/C=C/C1=C(C=C(C(=C1C=O)O)CC=C(C)C)O,ZKBCBIRBLMTSPC-ZAJAATJQSA-N,6,5.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
6434889,Avermectin B1A,873.1,C48H72O14,"InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,RRZXIRBKKLTSOM-XPNPUAGNSA-N,14,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
6434971,Pumiliotoxin A,307.5,C19H33NO2,"InChI=1S/C19H33NO2/c1-5-17(21)15(3)9-8-14(2)11-16-12-19(4,22)18-7-6-10-20(18)13-16/h9,11,14,17-18,21-22H,5-8,10,12-13H2,1-4H3/b15-9+,16-11-/t14?,17-,18?,19-/m0/s1",CC[C@@H](/C(=C/CC(C)/C=C\\1/C[C@](C2CCCN2C1)(C)O)/C)O,CUBVJLHFQCEJGM-BQAOJKSRSA-N,5,2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
6435286,"(5S,6R,7E,9E,11Z,14Z)-6-({2-Amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid",496.7,C25H40N2O6S,"InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20?,21-,22+/m0/s1",CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N,YEESKJGWJFYOOK-LDDGIIIKSA-N,8,1.4,NA,NA,NA,1,NA,3,1,NA,NA,NA,NA,56,NA,168,56,NA,3,5
6435378,"(5E)-5-[(3As,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18?,19-,20+,21+/m0/s1",CC#CCC(C)[C@@H](/C=C/C1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O,HIFJCPQKFCZDDL-SGSAMSKHSA-N,10,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
6435415,Cilastatin,358.5,C16H26N2O5S,"InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1",CC1(C[C@@H]1C(=O)N/C(=C\\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C,DHSUYTOATWAVLW-WFVMDLQDSA-N,14,-1,2,1,NA,NA,NA,NA,NA,NA,113,57,NA,NA,NA,NA,NA,NA,2,3
6435419,Bryostatin,905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35?,36?,37?,38?,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2CC(OC(=O)C[C@@H](CC3CC(C([C@@](O3)(CC4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-BXOMOELISA-N,7,4,37,6,NA,2,NA,9,NA,NA,2263,367,NA,122,NA,551,NA,NA,4,54
6435432,4-Hydroperoxy-2-nonenal,172.22,C9H16O3,"InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+",CCCCCC(/C=C/C=O)OO,TVNYLRYVAZWBEH-FNORWQNLSA-N,9,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
6435507,Stigmatellin,514.6,C30H42O7,"InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10-",C/C=C(/C)\\C=C\\C=C\\C(C(C)C(C(C)CCC1=C(C(=O)C2=C(O1)C(=C(C=C2OC)OC)O)C)OC)OC,UZHDGDDPOPDJGM-XSEAFXJRSA-N,8,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
6435801,Midafotel,250.19,C8H15N2O5P,"InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1",C1CN(C[C@@H](N1)C(=O)O)C/C=C/P(=O)(O)O,VZXMZMJSGLFKQI-ABVWVHJUSA-N,9,-7,NA,1,NA,5,NA,1,NA,NA,NA,73,NA,367,NA,73,NA,NA,3,7
6435812,"N-Methoxy-1-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methanimine",154.21,C8H14N2O,"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6-",CN1CCC=C(C1)/C=N\\OC,YMMXHEYLRHNXAB-TWGQIWQCSA-N,8,0.7,7,1,NA,NA,NA,1,NA,NA,602,86,NA,NA,NA,86,NA,NA,3,9
6435893,Restasis,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42?,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-KMSBSJHKSA-N,9,7.5,10,7,6,26,3,25,14,NA,359,251,215,933,108,897,502,NA,7,91
6436007,"(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/C4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-NYOQZLQMSA-N,11,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
6436009,"(1R,4S,4'Z,5'S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33?,34+,36-,37+/m0/s1",C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H](C(O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-DSNUORPKSA-N,9,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
6436013,Abeado,349.39,C15H23N7O3,"InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)/b3-2-/t9-,11-,12-,15-/m1/s1",CN(C/C=C\\CN)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,YWJCZGDVJQLZET-GGHFOJMISA-N,8,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
6436015,Sclerotiorin,390.9,C21H23ClO5,"InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1",CC[C@H](C)/C=C(\\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)Cl,SWJLTKXURNHVHE-UPWXJBBJSA-N,8,4.8,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
6436040,Clinprost,364.5,C22H36O4,"InChI=1S/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h11-13,17-21,23-24H,3-10,14-15H2,1-2H3/b12-11+/t17-,18-,19+,20-,21+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=C2)CCCCC(=O)OC)O)O,QIGRQPVOWVHYBT-KABTVRTISA-N,5,3.7,1,1,NA,NA,NA,NA,NA,NA,75,75,NA,NA,NA,NA,NA,NA,2,2
6436073,11-Methoxy-17-iodovinylestradiol,452.3,C21H27IO3,"InChI=1S/C21H27IO3/c1-20-12-18(25-2)19-15-6-4-14(23)11-13(15)3-5-16(19)17(20)7-8-21(20,24)9-10-22/h4,6,9-11,16-19,23-24H,3,5,7-8,12H2,1-2H3/b10-9+/t16-,17-,18-,19+,20-,21+/m0/s1/i22-2",C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(/C=C/[125I])O)CCC4=C3C=CC(=C4)O)OC,OODBRCOEGXETBA-XOGBIUMCSA-N,4,4.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
6436082,9-cis-Retinal,284.4,C20H28O,"InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+",CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C=O)\\C)/C,NCYCYZXNIZJOKI-MKOSUFFBSA-N,11,6.2,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,290,NA,NA,1,4
6436173,Rifaximin,785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C,NZCRJKRKKOLAOJ-XRCRFVBUSA-N,14,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
6436187,"1,6,7,8,9,11a,12,13,14,14a-Decahydro-1,13-dihydroxy-6-methyl-4H-cyclopent[f]oxacyclotridecin-4-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1",C[C@H]1CCC/C=C/C2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O,KQNZDYYTLMIZCT-KFKPYADVSA-N,9,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1714,54,NA,4,90
6436219,Latrunculin B,395.5,C20H29NO5S,"InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1",C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\\CC/C=C1)/C,NSHPHXHGRHSMIK-JRIKCGFMSA-N,7,2.9,4,NA,NA,1,NA,6,NA,NA,264,NA,NA,66,NA,396,NA,NA,3,11
6436220,"Deamino-hLeu-Val-Thr-Val-Val-D-Pro-Orn-D-aIle-Thr(1)-D-aIle-Val-Phe-Abu(2,3-dehydro)-Val-(1)",1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\C)/C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C,RCGXNDQKCXNWLO-YUWVIAPDSA-N,4,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
6436223,Bafilomycin A1,622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-JQWOJBOSSA-N,11,6,44,4,3,33,NA,80,7,3,2310,210,157,1732,NA,4199,367,157,7,174
6436239,"1,9-Heptadecadiene-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m0/s1",CCCCCCC/C=C\\[C@@H](C#CC#C[C@H](C=C)O)O,QWCNQXNAFCBLLV-RCQSYPNMSA-N,5,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
6436243,Costunlide,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5?,11-9+/t13-,14+/m0/s1",CC1=CCC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C,HRYLQFBHBWLLLL-RFXWPVDASA-N,8,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
6436247,Herbimycin a,574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9+,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)\\C)OC)OC(=O)N)\\C)C)OC)OC,MCAHMSDENAOJFZ-GDYSMBPZSA-N,9,1.8,3,3,NA,1,NA,6,NA,NA,176,176,NA,59,NA,352,NA,NA,4,13
6436265,Himbacine,345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1",C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,FMPNFDSPHNUFOS-LPJDIUFZSA-N,10,5,5,NA,NA,NA,NA,1,1,NA,371,NA,NA,NA,NA,74,74,NA,3,7
6436285,"[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate",430.4,C19H27O9P,"InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16-,17+,19+/m0/s1",C[C@@](/C=C/[C@@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\\C=C/C=C/CO)O)OP(=O)(O)O)O,ZMQRJWIYMXZORG-GZIFKOAOSA-N,9,-0.5,3,NA,NA,1,NA,1,NA,NA,221,NA,NA,74,NA,74,NA,NA,3,5
6436289,"(4R,7R,10S,13R,15E,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",709.7,C36H45BrN4O6,"InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22+,23-,24-,30+,31+/m0/s1",C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,GQWYWHOHRVVHAP-HZIRKPFGSA-N,5,5.6,5,2,NA,1,NA,4,1,NA,330,132,NA,66,NA,264,66,NA,5,13
6436299,"[(1R,3S,4R,8R,9Z,13R,15S)-15-Hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylprop-2-enoate",362.4,C19H22O7,"InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18+,19-/m1/s1",CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@@H]3O,ZGXVZQZFVYSUDU-PBFHVCIPSA-N,3,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
6436348,Germacrone,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h7-8H,5-6,9-10H2,1-4H3/b12-8+,13-7+",C/C/1=C\\CC(=C(C)C)C(=O)C/C(=C/CC1)/C,CAULGCQHVOVVRN-SWZPTJTJSA-N,7,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
6436582,Germacrene D,204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+",C/C/1=C\\CCC(=C)/C=C/C(CC1)C(C)C,GAIBLDCXCZKKJE-YZJXYJLZSA-N,7,4.7,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,69,NA,69,NA,NA,3,4
6436640,Zuclopenthixol acetate,443,C24H27ClN2O2S,"InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-",CC(=O)OCCN1CCN(CC1)CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,OXAUOBQMCDIVPQ-IOXNKQMXSA-N,7,4.9,NA,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,1,2
6436660,Dehydroergosterol,394.6,C28H42O,"InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1",C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C,QSVJYFLQYMVBDR-CMNOFMQQSA-N,9,6.9,1,2,NA,NA,NA,1,NA,NA,76,152,NA,NA,NA,76,NA,NA,3,4
6436722,Phytofluene,542.9,C40H62,"InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C,OVSVTCFNLSGAMM-OUOOUFEBSA-N,8,15.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6436726,Rifamycin S,695.8,C37H45NO12,"InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C,BTVYFIMKUHNOBZ-ODRIEIDWSA-N,9,4.1,1,1,NA,NA,NA,1,NA,NA,80,80,NA,NA,NA,80,NA,NA,3,3
6436801,Borrelidin,489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1",C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C,OJCKRNPLOZHAOU-UGKRXNSESA-N,11,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
6436805,Sarcophine,316.4,C20H28O3,"InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18-,20-/m0/s1",C/C/1=C\\CC[C@]2([C@@H](O2)CC/C(=C/[C@H]3C(=C(C(=O)O3)C)CC1)/C)C,CGAKBBMRMLAYMY-BUHUPKIQSA-N,8,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
6436905,Octadecyl fumarate,368.5,C22H40O4,"InChI=1S/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24/h18-19H,2-17,20H2,1H3,(H,23,24)/b19-18-",CCCCCCCCCCCCCCCCCCOC(=O)/C=C\\C(=O)O,MHQJUHSHQGQVTM-HNENSFHCSA-N,8,8.6,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
6437055,1-Oleoyl-2-acetyl-sn-glycerol,398.6,C23H42O5,"InChI=1S/C23H42O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)27-20-22(19-24)28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3/b11-10-/t22-/m0/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)C,PWTCCMJTPHCGMS-YRBAHSOBSA-N,6,6.9,3,NA,NA,NA,NA,2,NA,NA,199,NA,NA,NA,NA,133,NA,NA,2,5
6437066,Salannin,596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-REXVOHEDSA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
6437079,"(1R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25?,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CC(C3=C)O)O)C,GMRQFYUYWCNGIN-MSAPPVOVSA-N,5,5.1,9,1,NA,7,NA,23,NA,NA,441,49,NA,343,NA,1127,NA,NA,4,40
6437082,"2-Hydroxy-3-{5-hydroxy-8-[(3E)-4-[8'-hydroxy-6'-(1-hydroxy-3-{11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl}butyl)-7'-methylidene-hexahydro-3'H-spiro[oxolane-2,2'-pyrano[3,2-b]pyran]-5-yl]but-3-en-2-yl]-10-methyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl}-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+",CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O,BRFKTXCAUCYQBT-VAWYXSNFSA-N,6,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6437083,Lipofectin,745,C41H77O9P,"InChI=1S/C41H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,42H,3-16,21-38H2,1-2H3,(H,45,46)/b19-17+,20-18+",CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCO)OC(=O)CCCCCCC/C=C/CCCCCCCC,HMNZFMSWFCAGGW-XPWSMXQVSA-N,5,13.1,2,NA,NA,2,NA,2,NA,NA,122,NA,NA,122,NA,122,NA,NA,3,6
6437084,15-Hpete,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,17-14+",CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO,BFWYTORDSFIVKP-USWFWKISSA-N,7,5.1,1,NA,NA,2,NA,2,1,NA,73,NA,NA,146,NA,146,73,NA,4,6
6437331,Butyl 4'-hydroxy-3'-methoxycinnamate,250.29,C14H18O4,"InChI=1S/C14H18O4/c1-3-4-9-18-14(16)8-6-11-5-7-12(15)13(10-11)17-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+",CCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC,JTQRZRRDNZAHMH-SOFGYWHQSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6437356,Sdz eaa 494,250.19,C8H15N2O5P,"InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+",C1CN(CC(N1)C(=O)O)C/C=C/P(=O)(O)O,VZXMZMJSGLFKQI-ORCRQEGFSA-N,9,-7,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,313,NA,78,NA,NA,2,5
6437357,(+)-Myxothiazol,487.7,C25H33N3O3S2,"InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1",C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)/C=C/C=C/C(C)C)OC)/C(=C\\C(=O)N)/OC,XKTFQMCPGMTBMD-YCSHSZEBSA-N,7,4.8,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,68,NA,270,NA,NA,2,5
6437368,Manoalide,416.5,C25H36O5,"InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1",CC1=C(C(CCC1)(C)C)CC/C(=C/CCC2=CC[C@@H](O[C@H]2O)C3=CC(=O)O[C@H]3O)/C,FGJIDQWRRLDGDB-CPIXEKRISA-N,9,3.5,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,NA,NA,NA,NA,NA,1,2
6437371,Dotap,663.1,C42H80NO4,"InChI=1S/C42H80NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,40H,6-19,24-39H2,1-5H3/q+1/b22-20-,23-21-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC,KWVJHCQQUFDPLU-YEUCEMRASA-N,6,15.1,1,NA,NA,NA,NA,2,NA,NA,59,NA,NA,NA,NA,118,NA,NA,2,3
6437392,Dioleoyl phosphatidylethanolamine,744,C41H78NO8P,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC,MWRBNPKJOOWZPW-CLFAGFIQSA-N,5,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
6437615,2-Benzylidenetetralone,234.29,C17H14O,"InChI=1S/C17H14O/c18-17-15(12-13-6-2-1-3-7-13)11-10-14-8-4-5-9-16(14)17/h1-9,12H,10-11H2/b15-12-",C1C/C(=C/C2=CC=CC=C2)/C(=O)C3=CC=CC=C31,JNRAEZULKWNOQO-QINSGFPZSA-N,5,4.1,2,1,NA,3,NA,1,NA,NA,186,93,NA,279,NA,93,NA,NA,4,7
6437837,2-Amino-4-propyl-5-phosphono-3-pentenoic acid,237.19,C8H16NO5P,"InChI=1S/C8H16NO5P/c1-2-3-6(5-15(12,13)14)4-7(9)8(10)11/h4,7H,2-3,5,9H2,1H3,(H,10,11)(H2,12,13,14)/b6-4+",CCC/C(=C\\C(C(=O)O)N)/CP(=O)(O)O,ZEFQYTSQDVUMEU-GQCTYLIASA-N,8,-3.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,2,2
6437838,Piericidin A,415.6,C25H37NO4,"InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1",C/C=C(\\C)/[C@@H]([C@H](C)/C=C(\\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O,BBLGCDSLCDDALX-LKGBESRRSA-N,12,6.1,NA,NA,NA,3,1,1,1,NA,NA,NA,NA,225,75,75,75,NA,4,6
6437847,13-Hpode,312.4,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+",CCCCCC(/C=C/C=C\\CCCCCCCC(=O)O)OO,JDSRHVWSAMTSSN-BSZOFBHHSA-N,5,5.4,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
6437849,4-(2-(1-(4-Chlorocinnamyl)piperazin-4-yl)ethyl)benzoic acid,384.9,C22H25ClN2O2,"InChI=1S/C22H25ClN2O2/c23-21-9-5-18(6-10-21)2-1-12-24-14-16-25(17-15-24)13-11-19-3-7-20(8-4-19)22(26)27/h1-10H,11-17H2,(H,26,27)/b2-1+",C1CN(CCN1CCC2=CC=C(C=C2)C(=O)O)C/C=C/C3=CC=C(C=C3)Cl,YQIGCNRBMYEJID-OWOJBTEDSA-N,9,2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
6437850,Mofegiline,197.22,C11H13F2N,"InChI=1S/C11H13F2N/c12-7-10(8-14)2-1-9-3-5-11(13)6-4-9/h3-7H,1-2,8,14H2/b10-7+",C1=CC(=CC=C1CC/C(=C\\F)/CN)F,VXLBSYHAEKDUSU-JXMROGBWSA-N,9,2.3,1,NA,NA,6,NA,1,NA,NA,84,NA,NA,505,NA,84,NA,NA,3,8
6437860,Pectenotoxin-1,875,C47H70O15,"InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43+,44-,45+,46-,47+/m0/s1",C[C@@H]1CCO[C@@]([C@@H]1O)([C@@H]2C[C@@H]3[C@H](O2)/C=C/C(=C/[C@@H](C[C@]4(CC[C@@H](O4)[C@]56CC[C@](O5)(C[C@@H](O6)[C@@H]7C(=O)C[C@@](O7)([C@H]([C@@H]8CC[C@]9(O8)CCC[C@H](O9)[C@H](C(=O)O3)C)O)C)CO)C)C)/C)O,KJWMGLBVDNMNQW-VWTMXFPPSA-N,4,2.8,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,149,NA,NA,2,3
6437872,Norzimeldine,303.2,C15H15BrN2,"InChI=1S/C15H15BrN2/c1-17-10-8-15(13-3-2-9-18-11-13)12-4-6-14(16)7-5-12/h2-9,11,17H,10H2,1H3/b15-8+",CNC/C=C(\\C1=CC=C(C=C1)Br)/C2=CN=CC=C2,AZFZKANGXPSDEA-OVCLIPMQSA-N,8,3.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6438137,"3-[Dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium",763,C49H58N6O2,"InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4",CN1/C(=C\\C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C\\6/OC7=CC=CC=C7N6C)(C)C)(C)C)/OC8=CC=CC=C18,HVBLAWIIVRQTOV-UHFFFAOYSA-N,0,9.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
6438138,Isocupressic acid,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1",C/C(=C\\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C,DOYKMKZYLAAOGH-DOEMEAPXSA-N,6,4.6,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
6438149,11-Dehydrothromboxane B2,368.5,C20H32O6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16+,17+,18-/m1/s1",CCCCC[C@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)O)O,KJYIVXDPWBUJBQ-SLQLHLDPSA-N,5,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,1,1
6438151,Concanamycin a,866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1",CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-HQMSUKCRSA-N,11,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
6438167,"(1R,9S,12S,13R,14S,17R,18Z,20S,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",808,C43H69NO13,"InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18-,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1",CC[C@@H]1/C=C(\\[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)/C,NOQNPBXNHMZMTC-XJXAWXRCSA-N,2,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
6438338,Volkensin,584.7,C33H44O9,"InChI=1S/C33H44O9/c1-8-16(2)30(37)42-24-13-23(40-18(4)34)31(5)15-39-27-28(31)32(24,6)22-12-25(35)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,7)29(27)36/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23-,24+,25-,27-,28+,29-,31-,32+,33-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@@H](O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3O)C)C)C6=COC=C6)O)C)C)OC(=O)C,KQNNSYZQMSOOQH-GLDAUDTLSA-N,5,3.3,6,1,NA,NA,NA,6,NA,NA,466,78,NA,NA,NA,466,NA,NA,3,13
6438340,Igmesine,319.5,C23H29N,"InChI=1S/C23H29N/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20/h4-15,21H,3,16-19H2,1-2H3/b13-10+",CCC(C/C=C/C1=CC=CC=C1)(C2=CC=CC=C2)N(C)CC3CC3,VCZSWYIFCKGTJI-JLHYYAGUSA-N,5,5.9,5,NA,NA,NA,NA,3,NA,NA,389,NA,NA,NA,NA,234,NA,NA,2,8
6438341,"1,3-Dibutyl-5-[(E)-3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione",516.6,C27H40N4O6,"InChI=1S/C27H40N4O6/c1-5-9-16-28-22(32)20(23(33)29(26(28)36)17-10-6-2)14-13-15-21-24(34)30(18-11-7-3)27(37)31(25(21)35)19-12-8-4/h13-15,20H,5-12,16-19H2,1-4H3/b14-13+",CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)/C=C/C=C2C(=O)N(C(=O)N(C2=O)CCCC)CCCC,ATJCYSYHWGQAET-BUHFOSPRSA-N,5,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
6438343,Corrin,306.4,C19H22N4,"InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10-,15-11-",C1CC\\2=NC1C3CCC(=N3)/C=C\\4/CCC(=N4)/C=C\\5/CC/C(=C2)/N5,PXOPDYTVWWQZEK-DPQCFBEESA-N,4,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
6438349,Phycobilin,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7+,24-13+,27-14-,28-15-/t19-/m1/s1",CCC1=C(C(=NC1=O)/C=C/2\\C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C/C)/[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,NNMALANKTSRILL-LXENMSTPSA-N,5,2.5,5,1,NA,4,NA,4,1,NA,364,73,NA,291,NA,291,73,NA,5,15
6438355,Zaragozic acid A,690.7,C35H46O14,"InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1",CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O,DFKDOZMCHOGOBR-NCSQYGPNSA-N,11,4.9,7,2,NA,1,NA,2,NA,1,518,148,NA,74,NA,148,NA,74,5,13
6438372,S-Farnesylcysteine,325.5,C18H31NO2S,"InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1",CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C,SYSLNQMKLROGCL-BCYUYYMPSA-N,6,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
6438376,Diphthamide group,298.36,C13H24N5O3,"InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1",C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)O)N)C(=O)N,FOOBQHKMWYGHCE-UHFFFAOYSA-O,4,-3.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
6438378,Limaprost,380.5,C22H36O5,"InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1",CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=O)O)O)O,OJZYRQPMEIEQFC-UAWLTFRCSA-N,10,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6438381,"N-Acetyl-S-trans,trans-farnesyl-L-cysteine",367.5,C20H33NO3S,"InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/b16-10+,17-12+/t19-/m0/s1",CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)NC(=O)C)/C)/C)C,XTURYZYJYQRJDO-BNAHBJSTSA-N,7,5,5,2,NA,1,NA,1,NA,NA,279,112,NA,91,NA,56,NA,NA,4,9
6438383,"2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine",211.23,C11H14FNO2,"InChI=1S/C11H14FNO2/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-6H,7,13H2,1-2H3/b9-6-",COC1=C(C=C(C=C1)/C(=C\\F)/CN)OC,HLNSVKSSCLHOSW-TWGQIWQCSA-N,8,1.1,1,NA,NA,3,NA,NA,NA,NA,84,NA,NA,251,NA,NA,NA,NA,2,4
6438394,Myriocin,401.5,C21H39NO6,"InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1",CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O,ZZIKIHCNFWXKDY-GNTQXERDSA-N,14,-0.1,2,NA,NA,4,NA,10,1,NA,127,NA,NA,255,NA,637,64,NA,4,17
6438435,Unii-T056LM14FV,384.34,C13H24N2O11,"InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14+/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1",C/[N+](=N\\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-],DQCANINXHQSIAW-RATZGUEGSA-N,3,-4.5,NA,1,NA,NA,NA,1,1,NA,NA,93,NA,NA,NA,93,93,NA,3,3
6438504,2-Cyano-3-(1-phenylindol-3-yl)acrylate,288.3,C18H12N2O2,"InChI=1S/C18H12N2O2/c19-11-13(18(21)22)10-14-12-20(15-6-2-1-3-7-15)17-9-5-4-8-16(14)17/h1-10,12H,(H,21,22)/b13-10+",C1=CC=C(C=C1)N2C=C(C3=CC=CC=C32)/C=C(\\C#N)/C(=O)O,BIZNHCWFGNKBBZ-JLHYYAGUSA-N,6,3.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,2,2
6438560,2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester,268.27,C9H17O5PS,"InChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3/b8-7+",CCOP(=S)(OCC)O/C(=C/C(=O)OC)/C,IPDDIRXDRFQIQW-BQYQJAHWSA-N,5,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
6438572,Schisantherin B,514.6,C28H34O9,"InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC,BKGUPIVDQHHVMV-RZGKOBFOSA-N,6,4.6,3,1,NA,NA,NA,3,NA,NA,252,84,NA,NA,NA,252,NA,NA,3,7
6438587,1-Stearoyl-2-arachidonoyl-SN-glycerol,645,C41H72O5,"InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,NSXLMTYRMFVYNT-IUJDHQGTSA-N,10,14.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,2,2
6438609,1-(Methacryloyloxymethyl)propyl hydrogen maleate,256.25,C12H16O6,"InChI=1S/C12H16O6/c1-4-9(7-17-12(16)8(2)3)18-11(15)6-5-10(13)14/h5-6,9H,2,4,7H2,1,3H3,(H,13,14)/b6-5-",CCC(COC(=O)C(=C)C)OC(=O)/C=C\\C(=O)O,UKTFKFNAQNTBGK-WAYWQWQTSA-N,4,1.7,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
6438627,4OH-Stil-2-O-glu,406.4,C20H22O9,"InChI=1S/C20H22O9/c21-9-16(26)18(27)19(28)17(10-22)29-20-12(7-14(24)8-15(20)25)4-1-11-2-5-13(23)6-3-11/h1-8,10,16-19,21,23-28H,9H2/b4-1+/t16-,17+,18-,19-/m1/s1",C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O,MVLAQMAASMXVFP-GBTPOCJQSA-N,4,0.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,83,NA,165,NA,NA,2,3
6438639,"1,2-Dioleoyl-sn-glycero-3-phospho-L-serine",788,C42H78NO10P,"InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/b19-17-,20-18-/t38-,39+/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC,WTBFLCSPLLEDEM-JIDRGYQWSA-N,9,10.2,3,NA,NA,2,NA,2,NA,NA,227,NA,NA,191,NA,151,NA,NA,3,7
6438670,"3-[(E)-[5-Hydroxy-4-(3-hydroxynon-1-ynyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acid",398.5,C24H30O5,"InChI=1S/C24H30O5/c1-2-3-4-5-9-18(25)10-11-20-21-14-19(29-23(21)15-22(20)26)13-16-7-6-8-17(12-16)24(27)28/h6-8,12-13,18,20-23,25-26H,2-5,9,14-15H2,1H3,(H,27,28)/b19-13+",CCCCCCC(C#CC1C(CC2C1C/C(=C\\C3=CC(=CC=C3)C(=O)O)/O2)O)O,SHLMYINSZJENNN-CPNJWEJPSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6438682,beta-Fluoromethylene-3-tyrosine,211.19,C10H10FNO3,"InChI=1S/C10H10FNO3/c11-5-8(9(12)10(14)15)6-2-1-3-7(13)4-6/h1-5,9,13H,12H2,(H,14,15)/b8-5+/t9-/m0/s1",C1=CC(=CC(=C1)O)/C(=C\\F)/[C@@H](C(=O)O)N,LAUWCWCSEOWJMQ-QRJSTWQJSA-N,4,-1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
6438792,"[(E,4R)-4-Amino-5-ethoxy-2-methyl-5-oxopent-2-enyl]phosphonic acid",237.19,C8H16NO5P,"InChI=1S/C8H16NO5P/c1-3-14-8(10)7(9)4-6(2)5-15(11,12)13/h4,7H,3,5,9H2,1-2H3,(H2,11,12,13)/b6-4+/t7-/m1/s1",CCOC(=O)[C@@H](/C=C(\\C)/CP(=O)(O)O)N,OKDOWCKDTWNRCB-PTYLAXBQSA-N,6,-3.4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,1,2
6438797,3-Quinuclidinyl alpha-hydroxy-alpha-(1-iodo-1-propen-3-yl)-alpha-phenylacetate,427.3,C18H22INO3,"InChI=1S/C18H22INO3/c19-10-4-9-18(22,15-5-2-1-3-6-15)17(21)23-16-13-20-11-7-14(16)8-12-20/h1-6,10,14,16,22H,7-9,11-13H2/b10-4+",C1CN2CCC1C(C2)OC(=O)C(C/C=C/I)(C3=CC=CC=C3)O,MMUQVFDMUDOFSH-ONNFQVAWSA-N,4,3.2,5,1,NA,NA,NA,1,NA,NA,438,88,NA,NA,NA,88,NA,NA,3,7
6438909,Nipcomoct,445.7,C18H21ClINO2,"InChI=1S/C18H21ClINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2-/t14-,15+,16+,17-/m0/s1",COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C\\I)C[C@@H]1C3=CC=C(C=C3)Cl,NHXMCNVSIJECMD-NQRVDGKMSA-N,3,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
6438981,"[(1R,3Ar,5R,7S,7aS)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23-/m0/s1",CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@H]2C(C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-ACCKDKKQSA-N,4,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
6438982,"(1S,2S,3S,Z)-5-(2-((1R,3As,7aR,E)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-2-(3-hydroxypropoxy)-4-methylenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@@H]([C@@H]([C@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-SJSKTVLPSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
6438999,4-O-Carboxymethylascochlorin,463,C25H31ClO6,"InChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25+/m1/s1",C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2OCC(=O)O)Cl)C)C=O)O)/C)C,YRRAKQFQGINEPT-KPKJWKMQSA-N,6,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
6439022,"(5Z)-7-[(1S,2S,3S,4R)-3-[(1E,3S)-3-Cyclohexyl-3-hydroxyprop-1-en-1-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid",362.5,C22H34O4,"InChI=1S/C22H34O4/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/b6-1-,13-12+/t17-,18-,19+,20-,21+/m0/s1",C1CCC(CC1)[C@@H](/C=C/[C@@H]2[C@H]3CC[C@@H]([C@H]2C/C=C\\CCCC(=O)O)O3)O,CEHGUSRXHYTTPN-ZSMXBAJYSA-N,6,4.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
6439034,Eleganolone,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-12,14,21H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12+,19-11+",CC(=CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C,HJFXJURSUUYZPR-GDVLXBNMSA-N,6,5.5,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,182,NA,91,NA,NA,2,3
6439037,"3-Furanpropanoic acid, 2,5-dihydro-beta-hydroxy-4-methyl-2,5-dioxo-, 16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5,14-dioxo-15,17-octadecadienyl ester",606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-",CC/C(=C\\C(=O)CC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C1=C(C(=O)OC1=O)C)O)O)O)/C=C,VAIBGAONSFVVKI-IWIPYMOSSA-N,6,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
6439158,"4-[(E)-2-Nitroethenyl]benzene-1,2-diol",181.15,C8H7NO4,"InChI=1S/C8H7NO4/c10-7-2-1-6(5-8(7)11)3-4-9(12)13/h1-5,10-11H/b4-3+",C1=CC(=C(C=C1/C=C/[N+](=O)[O-])O)O,LLJASJHXECDHOM-ONEGZZNKSA-N,6,1.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,NA,NA,1,2
6439179,17-HDoHE,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+",CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O,SWTYBBUBEPPYCX-VIIQGJSXSA-N,9,5.1,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,150,NA,NA,2,3
6439196,"(3E,5E,7E)-3-Methyl-8-phenylocta-3,5,7-trien-2-one",212.29,C15H16O,"InChI=1S/C15H16O/c1-13(14(2)16)9-5-3-6-10-15-11-7-4-8-12-15/h3-12H,1-2H3/b5-3+,10-6+,13-9+",C/C(=C\\C=C\\C=C\\C1=CC=CC=C1)/C(=O)C,DLEPTASFXXJVDU-XVZDYSDNSA-N,3,3.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
6439254,3-[(E)-3-Amino-1-fluoroprop-1-en-2-yl]phenol,167.18,C9H10FNO,"InChI=1S/C9H10FNO/c10-5-8(6-11)7-2-1-3-9(12)4-7/h1-5,12H,6,11H2/b8-5-",C1=CC(=CC(=C1)O)/C(=C\\F)/CN,XFDXQLJFMLWWJA-YVMONPNESA-N,4,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
6439268,Lactosyl lysosphingolipid,623.8,C30H57NO12,"InChI=1S/C30H57NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)19(31)18-40-29-27(39)25(37)28(22(17-33)42-29)43-30-26(38)24(36)23(35)21(16-32)41-30/h14-15,19-30,32-39H,2-13,16-18,31H2,1H3/b15-14+/t19-,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)N)O,MQKSCOKUMZMISB-GPWKTZPCSA-N,3,1.5,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,NA,NA,2,2
6439311,"17,18-Epete",318.4,C20H30O3,"InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3+,8-6+,11-9+,14-12+",CCC1C(O1)C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,GPQVVJQEBXAKBJ-IXEYAUFLSA-N,4,4.8,1,1,NA,NA,NA,2,NA,NA,81,81,NA,NA,NA,162,NA,NA,3,4
6439391,Di-Calciphor,725,C44H68O8,"InChI=1S/C44H68O8/c1-7-9-27-43(3,4)38(46)26-24-32-29-35(41(51)34(32)20-16-12-14-18-22-40(49)50)36(42(52)44(5,6)28-10-8-2)30-31-23-25-37(45)33(31)19-15-11-13-17-21-39(47)48/h24,26,35-36H,7-23,25,27-30H2,1-6H3,(H,47,48)(H,49,50)/b26-24+",CCCCC(C)(C)C(=O)/C=C/C1=C(C(=O)C(C1)C(CC2=C(C(=O)CC2)CCCCCCC(=O)O)C(=O)C(C)(C)CCCC)CCCCCCC(=O)O,BJCPXBBUCVFUCJ-SHHOIMCASA-N,4,9.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6439470,"(2R,3R,4S,5R)-2-[6-Amino-2-((2E)-2-(cyclohexylmethylidene)hydrazinyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol",391.4,C17H25N7O4,"InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6-/t10-,12-,13-,16-/m1/s1",C1CCC(CC1)/C=N\\NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N,XJFMHMFFBSOEPR-PNHMZMSVSA-N,9,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
6439501,"Trimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium",375.5,C24H29N3O,"InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2",CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C,DWBLAOWJYNNBQB-UHFFFAOYSA-N,1,4.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
6439582,Tetracosahexaenoic acid,356.5,C24H36O2,"InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h12-23H,2-11H2,1H3,(H,25,26)/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+",CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O,HPSWUFMMLKGKDS-DNKOKRCQSA-N,6,9.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6439662,"2,6-Nonadienoic acid, 7-ethyl-3-methyl-9-(3-propyloxiranyl)-, methyl ester",294.4,C18H30O3,"InChI=1S/C18H30O3/c1-5-8-16-17(21-16)12-11-15(6-2)10-7-9-14(3)13-18(19)20-4/h10,13,16-17H,5-9,11-12H2,1-4H3/b14-13+,15-10+",CCCC1C(O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/CC,RESLHFYHWOMQJU-SKDLNQQGSA-N,3,5.1,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
6439681,(14C)-Deoxyglucose,164.16,C6H12O5,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h1-2,4-11H,3H2/b2-1-/t4-,5-,6+/m1/s1",C([C@H]([C@H]([C@@H](/C=C\\O)O)O)O)O,MYGCFWRBKKQKCG-GBWOLBBFSA-N,4,-2.4,8,3,2,6,NA,1,NA,NA,505,189,126,378,NA,63,NA,NA,5,20
6439929,E-Guggulsterone,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1",C/C=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,WDXRGPWQVHZTQJ-AUKWTSKRSA-N,9,3.9,NA,1,NA,2,NA,2,NA,NA,NA,68,NA,136,NA,136,NA,NA,3,5
6439956,4-Hydroxy-2-decenal,170.25,C10H18O2,"InChI=1S/C10H18O2/c1-2-3-4-5-7-10(12)8-6-9-11/h6,8-10,12H,2-5,7H2,1H3/b8-6+",CCCCCCC(/C=C/C=O)O,HDQZDHGXJUBNIK-SOFGYWHQSA-N,6,2.2,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
6440124,E-5-(2-Iodovinyl)-2'-deoxyuridine,380.14,C11H13IN2O5,"InChI=1S/C11H13IN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/I)CO)O,LOLNFJHUEIDGNH-PIXDULNESA-N,8,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
6440152,Docosahexaenoic acid ethyl ester,356.5,C24H36O2,"InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20+,23-22+",CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)OCC,TYLNXKAVUJJPMU-DNKOKRCQSA-N,7,8.7,3,NA,NA,1,NA,1,NA,NA,247,NA,NA,82,NA,82,NA,NA,3,5
6440175,"[(3R,5S,6R,7S,8E,10S,11S,12E,14E)-6-Hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9+,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-HTLBVUBBSA-N,8,2.6,7,NA,4,6,NA,9,1,NA,417,NA,239,358,NA,537,60,NA,5,27
6440180,Altropane,429.3,C18H21FINO2,"InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1",COC(=O)[C@@H]1[C@H]2CC[C@H](N2C/C=C/I)C[C@@H]1C3=CC=C(C=C3)F,GTQLIPQFXVKRKJ-UNSMHXHVSA-N,7,3.9,2,2,NA,14,1,1,4,4,162,162,NA,1132,81,81,323,323,7,28
6440205,Yuanhuacin,648.7,C37H44O10,"InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34?,35-,36+,37+/m1/s1",CCCCC/C=C/C=C/C12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO,CGSGRJNIABXQJQ-CAAOHEDASA-N,6,4.8,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,1,2
6440408,"(2S)-2-[5-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one",424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1",CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C,GJFHZVPRFLHEBR-KETROQBRSA-N,5,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
6440443,"(2S,7S,8S)-Sarcophytoxide",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19-,20-/m0/s1",C/C/1=C\\CC[C@]2([C@@H](O2)CC/C(=C/[C@H]3C(=C(CO3)C)CC1)/C)C,OQGXDKRHMBRZCS-FXFXMZOASA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6440491,Neoxaline,435.5,C23H25N5O4,"InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+",CC(C)(C=C)C12CC(C(=O)N\\3C1(NC(=O)/C3=C\\C4=CN=CN4)N(C5=CC=CC=C25)OC)O,HHLNXXASUKFCCX-LICLKQGHSA-N,7,2.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6440511,"11beta-(4-((E)-(Hydroxyimino)methyl)phenyl)-17beta-methoxy-17-(methoxymethyl)estra-4,9-dien-3-one",449.6,C28H35NO4,"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16-/t23-,24+,25-,27-,28+/m0/s1",C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N\\O,GJMNAFGEUJBOCE-MOXBCJERSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
6440561,Monocillin I,330.3,C18H18O6,"InChI=1S/C18H18O6/c1-10-6-16-15(24-16)5-3-2-4-12(19)7-11-8-13(20)9-14(21)17(11)18(22)23-10/h2-5,8-10,15-16,20-21H,6-7H2,1H3/b4-2+,5-3-/t10-,15-,16-/m1/s1",C[C@@H]1C[C@@H]2[C@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3)O)O)C(=O)O1,XTUZVEOWUSGCSV-HLZLSLRQSA-N,8,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6440572,Yuanhuadine,586.7,C32H42O10,"InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1",CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO,NHELFTYSELEEFD-SVAWBNMMSA-N,10,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
6440581,Praeruptorin E,428.5,C24H28O7,"InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-11,13,21-22H,12H2,1-6H3/b14-7-/t21-,22-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)CC(C)C,UFUVJROSOIXJGR-WLISBCLRSA-N,5,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
6440658,"(2R,3R)-2-(4-Hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide",624.7,C36H36N2O8,"InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m1/s1",COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O,DROXVBRNXCRUHP-YRKLVFRVSA-N,5,4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
6440698,(Z)-Aldosecologanin,758.7,C34H46O19,"InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16-,17?,20-,21-,22+,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1",COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C(=C/CC2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)/C=O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,MWLKXILGJPSPKZ-SZKORSGBSA-N,3,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6440717,Spiramycin I,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C,ACTOXUHEUCPTEW-KWBWCIJSSA-N,12,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
6440721,4-Methylbenzylidene camphor,254.4,C18H22O,"InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11-",CC1=CC=C(C=C1)/C=C\\2/C3CCC(C2=O)(C3(C)C)C,HEOCBCNFKCOKBX-KAMYIIQDSA-N,7,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6440783,"3,4,5-Tricaffeoylquinic acid",678.6,C34H30O15,"InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(46,33(44)45)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)32(27)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h1-15,27-28,32,35-40,46H,16-17H2,(H,44,45)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1",C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(O)C(=O)O,OAFXTKGAKYAFSI-JFPZSYFPSA-N,8,3.5,2,NA,NA,NA,NA,1,NA,NA,164,NA,NA,NA,NA,82,NA,NA,2,3
6440821,Yessotoxin,1143.4,C55H82O21S2,"InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1",C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C,HCYDZFJGUKMTQB-AVHIVUAZSA-N,10,3.4,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
6440856,Goniothalamin,200.23,C13H12O2,"InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1",C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2,RLGHFVLWYYVMQZ-BZYZDCJZSA-N,8,2.9,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,NA,NA,NA,NA,NA,1,2
6440917,Setamycin,816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",C[C@H]1C/C(=C\\C=C/[C@@H](C(OC(=O)/C(=C\\C(=C/[C@H]([C@H]1O)C)\\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-MZYUNMTESA-N,7,5.9,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
6440940,Valerenic acid,234.33,C15H22O2,"InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1",C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)O,FEBNTWHYQKGEIQ-SUKRRCERSA-N,9,3.2,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,154,NA,154,NA,NA,2,4
6440982,Zeatin riboside,351.36,C15H21N5O5,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1",C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO,GOSWTRUMMSCNCW-HNNGNKQASA-N,7,-0.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
6441097,"N-Carbamoyl,2-(2,6-dichlorophenyl) acetamidine",246.09,C9H9Cl2N3O,"InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(12)14-9(13)15/h1-3H,4H2,(H4,12,13,14,15)",C1=CC(=C(C(=C1)Cl)C/C(=N/C(=O)N)/N)Cl,MQCVGRZUAITPGB-UHFFFAOYSA-N,1,2,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,177,NA,NA,89,NA,2,3
6441213,"II3Neu5-Acggose4-2-d-erythro-1,3-dihydroxy-2-dichloroacetamide-4-trans-octadacene",1391.3,C57H97Cl2N3O31,"InChI=1S/C57H97Cl2N3O31/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(70)27(62-51(81)50(58)59)24-84-53-43(79)41(77)45(33(22-66)87-53)89-55-44(80)49(93-57(56(82)83)18-29(71)35(60-25(2)68)48(92-57)37(73)30(72)19-63)46(34(23-67)88-55)90-52-36(61-26(3)69)47(39(75)32(21-65)85-52)91-54-42(78)40(76)38(74)31(20-64)86-54/h16-17,27-50,52-55,63-67,70-80H,4-15,18-24H2,1-3H3,(H,60,68)(H,61,69)(H,62,81)(H,82,83)/b17-16+",CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C(Cl)Cl)O,CQCBGDOXLXRPIU-WUKNDPDISA-N,4,-3.1,NA,NA,NA,4,NA,3,1,NA,NA,NA,NA,321,NA,241,80,NA,3,8
6441269,Marein,450.4,C21H22O11,"InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1",C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O,XGEYXJDOVMEJNG-HTFDPZBKSA-N,8,0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,1,1
6441280,trans-5-O-(4-Coumaroyl)-D-quinic acid,338.31,C16H18O8,"InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1",C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)O)O)O,BMRSEYFENKXDIS-OTCYKTEZSA-N,7,-0.1,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
6441419,Diacetylcurcumin,452.5,C25H24O8,"InChI=1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+",CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC(=O)C)OC)OC,GQRYDKSIXWXTSH-NXZHAISVSA-N,8,3.4,2,NA,NA,NA,NA,1,NA,NA,161,NA,NA,NA,NA,80,NA,NA,2,3
6441434,2-[[(E)-3-(Carboxymethylimino)prop-1-enyl]amino]acetic acid,186.17,C7H10N2O4,"InChI=1S/C7H10N2O4/c10-6(11)4-8-2-1-3-9-5-7(12)13/h1-3,8H,4-5H2,(H,10,11)(H,12,13)/b2-1+,9-3?",C(C(=O)O)N/C=C/C=NCC(=O)O,OMOYYCNTSLVTOE-SYXWNFKLSA-N,5,-0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,1,1
6441454,Osbond acid,330.5,C22H34O2,"InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-,19-18-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O,AVKOENOBFIYBSA-WMPRHZDHSA-N,8,6.9,2,1,NA,1,NA,1,NA,NA,172,71,NA,71,NA,86,NA,NA,4,5
6441498,Lithospermic acid,538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-RGKBJLTCSA-N,8,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
6441567,Tiglylglycine,157.17,C7H11NO3,"InChI=1S/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+",C/C=C(\\C)/C(=O)NCC(=O)O,WRUSVQOKJIDBLP-HWKANZROSA-N,6,0.3,NA,1,NA,NA,NA,4,NA,NA,NA,73,NA,NA,NA,291,NA,NA,2,5
6441636,Latanoprost acid,390.5,C23H34O5,"InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1",C1[C@H]([C@@H]([C@H]([C@H]1O)C/C=C\\CCCC(=O)O)CC[C@H](CCC2=CC=CC=C2)O)O,HNPFPERDNWXAGS-NFVOFSAMSA-N,9,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
6441677,Glucosyl psychosine,461.6,C24H47NO7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19-,20-,21-,22+,23+,24-/m1/s1",CCCCCCCCCCCCC/C=C/[C@H](C(CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O,HHJTWTPUPVQKNA-SKXACSAKSA-N,4,3.7,NA,2,NA,23,NA,22,8,6,NA,133,NA,1528,NA,1462,532,399,5,61
6441897,"1,4,7-Octatriene",108.18,C8H12,"InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-4,7-8H,1-2,5-6H2/b8-7+",C=CC/C=C/CC=C,BUAQSUJYSBQTHA-BQYQJAHWSA-N,2,3.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
6441913,Coniferyl ferulate,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+",COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,PGLIMMMHQDNVRS-YZQQHVNFSA-N,6,3.6,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
6442063,"Docosa-2,4,6,8,10,12-hexaenoic acid",328.5,C22H32O2,"InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-21H,2-9H2,1H3,(H,23,24)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+",CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O,DVSZKTAMJJTWFG-SKCDLICFSA-N,5,8.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6442177,Everolimus,958.2,C53H83NO14,"InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC,HKVAMNSJSFKALM-GKUWKFKPSA-N,16,5.9,3,1,2,2,NA,9,NA,NA,132,44,88,88,NA,396,NA,NA,5,17
6442217,Gymnemoside a,807,C43H66O14,"InChI=1S/C43H66O14/c1-10-21(2)36(53)57-33-34(54-22(3)46)43(20-45)24(17-38(33,4)5)23-11-12-26-39(6)15-14-28(55-37-31(50)29(48)30(49)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)47/h10-11,24-34,37,44-45,47-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25?,26?,27-,28?,29+,30+,31-,32+,33-,34-,37-,39+,40?,41-,42-,43+/m1/s1",C/C=C(\\C)/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@H]2CC1(C)C)C)O)CO)OC(=O)C,HEDGVSAVGIUCLH-BTVGPTDJSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6442223,"(2e,4e,6z)-3-Methyl-7-(5,5,8,8-Tetramethyl-3-Propoxy-5,6,7,8-Tetrahydronaphthalen-2-Yl)octa-2,4,6-Trienoic Acid",396.6,C26H36O3,"InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-",CCCOC1=CC2=C(C=C1/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C)C(CCC2(C)C)(C)C,HNODNXQAYXJFMQ-LQUSFLDPSA-N,8,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
6442244,Gambierol,757,C43H64O11,"InChI=1S/C43H64O11/c1-7-8-9-10-11-14-34-39(2,46)18-17-28-30(49-34)22-36-42(5,52-28)25-41(4)35(51-36)16-15-27-31(53-41)21-29-32(48-27)24-40(3)37(50-29)23-38-43(6,54-40)33(45)20-26(47-38)13-12-19-44/h7,9-11,14,17-18,26-38,44-46H,1,8,12-13,15-16,19-25H2,2-6H3/b10-9-,14-11-/t26-,27+,28+,29+,30-,31-,32-,33-,34+,35-,36+,37-,38+,39-,40+,41+,42-,43-/m0/s1",C[C@@]12C[C@H]3[C@@H](C[C@H]4[C@H](O3)CC[C@H]5[C@](O4)(C[C@]6([C@H](O5)C[C@H]7[C@H](O6)C=C[C@]([C@H](O7)/C=C\\C=C/CC=C)(C)O)C)C)O[C@H]1C[C@@H]8[C@@](O2)([C@H](C[C@@H](O8)CCCO)O)C,GKLILONDTZZKRF-IDJCTBPMSA-N,6,3.5,2,NA,NA,NA,NA,1,NA,NA,159,NA,NA,NA,NA,79,NA,NA,2,3
6442254,Proliferin,444.6,C27H40O5,"InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14-,19-11-/t20-,22-,23+,27+/m1/s1",C/C/1=C/CC/C(=C\\C[C@]2([C@H](C/C=C(\\[C@H](CC1)O)/C)C(=C(C2=O)O)[C@H](C)COC(=O)C)C)/C,VRGWBRLULZUWAJ-XFFXIZSCSA-N,3,3.5,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
6442272,Epolactaene,389.4,C21H27NO6,"InChI=1S/C21H27NO6/c1-6-15(17(24)27-5)12-13(2)10-8-7-9-11-14(3)16(23)21-18(28-21)20(4,26)22-19(21)25/h6,8,10-12,18,26H,7,9H2,1-5H3,(H,22,25)/b10-8+,13-12+,14-11+,15-6+/t18-,20?,21-/m0/s1",C/C=C(\\C=C(/C)\\C=C\\CC/C=C(\\C)/C(=O)[C@@]12[C@@H](O1)C(NC2=O)(C)O)/C(=O)OC,GFRNQYUCUNYIEN-ZLXMTJSISA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
6442405,Guineensine,383.5,C24H33NO3,"InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+",CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/C1=CC2=C(C=C1)OCO2,FPMPOFBEYSSYDQ-AUVZEZIHSA-N,8,6.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6442411,"[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",770.7,C35H46O19,"InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O,YMWRMAOPKNYHMZ-VMPITWQZSA-N,4,-1.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6442612,[10]-Shogaol,332.5,C21H32O3,"InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+",CCCCCCCCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC,FADFGCOCHHNRHF-VAWYXSNFSA-N,7,5.9,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
6442625,Emerin,316.4,C20H16N2O2,"InChI=1S/C20H16N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-12H,1-2H3/b17-11+,18-12+",COC1=CC=C(C=C1)/C=C(/C(=C/C2=CC=C(C=C2)OC)/C#N)\\C#N,HCHFRAXBELVCGG-JYFOCSDGSA-N,4,3.8,2,1,2,2,NA,8,NA,NA,123,61,123,123,NA,491,NA,NA,5,15
6442658,Meso-zeaxanthin,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](CC2(C)C)O)C)\\C)\\C)/C)/C,JKQXZKUSFCKOGQ-YOPUJPICSA-N,7,10.9,5,NA,NA,NA,NA,5,NA,NA,364,NA,NA,NA,NA,364,NA,NA,2,10
6442711,Glabrachromene II,350.4,C21H18O5,"InChI=1S/C21H18O5/c1-21(2)10-9-15-17(26-21)8-5-14(20(15)23)16(22)6-3-13-4-7-18-19(11-13)25-12-24-18/h3-11,23H,12H2,1-2H3/b6-3+",CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC4=C(C=C3)OCO4)C,WKEIAFLNVZWDKU-ZZXKWVIFSA-N,6,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6442842,Biphenthrin,422.9,C23H22ClF3O2,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1",CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)[C@@H]3[C@@H](C3(C)C)/C=C(/C(F)(F)F)\\Cl,OMFRMAHOUUJSGP-IRHGGOMRSA-N,14,6,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,248,NA,NA,1,4
6443013,"(9Z,11E,13S)-13-Hydroxyoctadeca-9,11-dienoic acid",296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1",CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O,HNICUWMFWZBIFP-IRQZEAMPSA-N,9,5.3,1,NA,NA,NA,NA,1,NA,NA,63,NA,NA,NA,NA,63,NA,NA,2,2
6443046,Geissoschizine methyl ether,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4-,18-13-/t17-,20-/m0/s1",C/C=C\\1/CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=CC=CC=C34,VAMJZLUOKJRHOW-XEASWFAXSA-N,4,2.7,2,11,NA,2,NA,3,NA,NA,158,868,NA,158,NA,237,NA,NA,4,18
6443125,"Docosatetraenoic acid, (Z,Z,Z,Z)-",332.5,C22H36O2,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-13H2,1H3,(H,23,24)/b15-14-,17-16-,19-18-,21-20-",CCCCCCCCCCCCC/C=C\\C=C/C=C\\C=C/C(=O)O,FPRKGXIOSIUDSE-SYACGTDESA-N,3,8.9,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
6443215,Dilinoleoylphosphatidylethanolamine,740,C41H74NO8P,"InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11+,14-12+,19-17+,20-18+",CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC,SSCDRSKJTAQNNB-WVZYQCMWSA-N,4,9.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6443305,Lactosylsphingosine,623.8,C30H57NO12,"InChI=1S/C30H57NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)19(31)18-40-29-27(39)25(37)28(22(17-33)42-29)43-30-26(38)24(36)23(35)21(16-32)41-30/h14-15,19-30,32-39H,2-13,16-18,31H2,1H3/b15-14+/t19?,20-,21-,22-,23+,24+,25-,26-,27+,28-,29+,30+/m1/s1",CCCCCCCCCCCCC/C=C/[C@H](C(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)N)O,MQKSCOKUMZMISB-CPXFYUIJSA-N,4,1.5,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,NA,NA,2,2
6443428,Yingzhaosu A,270.36,C15H26O4,"InChI=1S/C15H26O4/c1-10-5-6-11-9-12(10)18-19-15(11,4)8-7-13(16)14(2,3)17/h7-8,10-13,16-17H,5-6,9H2,1-4H3/b8-7+/t10-,11+,12+,13+,15-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H]1OO[C@]2(C)/C=C/[C@@H](C(C)(C)O)O,CWGVNUWQWUADFX-IJOGBMPNSA-N,4,1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,1,1
6443665,Hydroxysafflor Yellow A,612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1",C1=CC(=CC=C1/C=C/C(=C\\2/C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O,IAVUBSCVWHLRGE-UXEKTNMQSA-N,5,-3.5,5,1,NA,7,NA,6,NA,NA,323,65,NA,452,NA,387,NA,NA,4,19
6443760,2-Methylcrotonoyl-CoA,849.6,C26H42N7O17P3S,"InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/b14-5+/t15-,18-,19-,20+,24-/m1/s1",C/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,PMWATMXOQQZNBX-DKBZLLMOSA-N,8,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
6443764,"3-[(2E,5E)-2-[[3-(2-Carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14+,29-15+",C/C=C\\1/C(C(=O)N=C1/C=C/2\\C(=C(/C(=C\\C3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,GLWKVDXAQHCAIO-CDHJOLGUSA-N,3,2.3,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
6443767,Dimerum acid,484.5,C22H36N4O8,"InChI=1S/C22H36N4O8/c1-15(7-11-27)13-19(29)25(33)9-3-5-17-21(31)24-18(22(32)23-17)6-4-10-26(34)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33-34H,3-12H2,1-2H3,(H,23,32)(H,24,31)/b15-13+,16-14+",C/C(=C\\C(=O)N(O)CCCC1NC(=O)C(NC1=O)CCCN(O)C(=O)/C=C(/CCO)\\C)/CCO,MKDKGLNKTMDNHY-WXUKJITCSA-N,5,-0.5,2,NA,NA,2,NA,2,NA,NA,162,NA,NA,162,NA,162,NA,NA,3,6
6443790,Clovamide,359.3,C18H17NO7,"InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3-/t12-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)NC(=O)/C=C\\C2=CC(=C(C=C2)O)O)O)O,GPZFXSWMDFBRGS-RYBZSIHZSA-N,4,1.8,2,NA,NA,2,NA,2,NA,NA,168,NA,NA,168,NA,168,NA,NA,3,6
6444250,"[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",770.7,C35H46O19,"InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O,BVFLJHVBTFJPHJ-VMPITWQZSA-N,3,-1.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
6444325,"Methyl (10S,12R,13E,18S)-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17+,20?/m0/s1",C/C=C\\1/CN2CCC34[C@H]([C@H]1C[C@H]2C3=NC5=CC=CC=C45)C(=O)OC,LITYYRLWHAQJQS-PHDDPKRUSA-N,2,1.8,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
6444404,"(2E,5E)-3-Ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one",396.6,C21H22N3OS2,"InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1/b21-19+",CCN1/C(=C\\C2=CC=CC=[N+]2CC)/S/C(=C/3\\N(C4=CC=CC=C4S3)C)/C1=O,QLYHOWIZHHZGPV-XUTLUUPISA-N,1,4.3,1,NA,NA,2,NA,2,1,NA,76,NA,NA,151,NA,151,76,NA,4,6
6444453,Xanthocillin X dimethyl ether,316.4,C20H16N2O2,"InChI=1S/C20H16N2O2/c1-21-19(13-15-5-9-17(23-3)10-6-15)20(22-2)14-16-7-11-18(24-4)12-8-16/h5-14H,3-4H3/b19-13-,20-14-",COC1=CC=C(C=C1)/C=C(\\[N+]#[C-])/C(=C/C2=CC=C(C=C2)OC)/[N+]#[C-],VJKZMXOJMQCHRI-AXPXABNXSA-N,6,3.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
6444834,"N-[(2E,3E)-2-Hydroxyimino-4-(1-nitroethyl)-3-hexenyl]pyridine-3-carboxamide",306.32,C14H18N4O4,"InChI=1S/C14H18N4O4/c1-3-11(10(2)18(21)22)7-13(17-20)9-16-14(19)12-5-4-6-15-8-12/h4-8,10,20H,3,9H2,1-2H3,(H,16,19)/b11-7+,17-13+",CC/C(=C\\C(=N/O)\\CNC(=O)C1=CN=CC=C1)/C(C)[N+](=O)[O-],KIWSYRHAAPLJFJ-QHMSGILQSA-N,4,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
6445091,Stronghold,770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N\\O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-KAJWKRCWSA-N,9,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
6445230,Nalfurafine,476.6,C28H32N2O5,"InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1",CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7,XGZZHZMWIXFATA-UEZBDDGYSA-N,11,1,NA,2,NA,1,NA,1,2,NA,NA,143,NA,75,NA,71,151,NA,4,6
6445533,Dacinostat,379.5,C22H25N3O3,"InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+",C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)/C=C/C(=O)NO,BWDQBBCUWLSASG-MDZDMXLPSA-N,9,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
6445537,4-Oxo-2-nonenal,154.21,C9H14O2,"InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+",CCCCCC(=O)/C=C/C=O,SEPPVOUBHWNCAW-FNORWQNLSA-N,9,1.6,NA,NA,NA,5,NA,10,NA,3,NA,NA,NA,360,NA,720,NA,216,3,18
6445540,Ixabepilone,506.7,C27H42N2O5S,"InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1",C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C,FABUFPQFXZVHFB-PVYNADRNSA-N,14,3.6,1,NA,NA,NA,NA,3,NA,NA,62,NA,NA,NA,NA,185,NA,NA,2,4
6445786,"(Z)-1-[(2R,3S)-3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine",327.2,C16H20Cl2N2O,"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9-/t11?,12-,13-,16?/m1/s1",CN1C2CCC1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N\\OC,NRLIFEGHTNUYFL-OSCQXSFCSA-N,4,4.1,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
6445882,"(E)-8-(3,4,5-Trimethoxystyryl)caffeine",386.4,C19H22N4O5,"InChI=1S/C19H22N4O5/c1-21-14(20-17-15(21)18(24)23(3)19(25)22(17)2)8-7-11-9-12(26-4)16(28-6)13(10-11)27-5/h7-10H,1-6H3/b8-7+",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=C(C(=C3)OC)OC)OC,KIAYWZXEAJWSGJ-BQYQJAHWSA-N,8,1.8,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,344,NA,NA,86,NA,2,5
6446027,"13-Keto-9Z,11E-octadecadienoic acid",294.4,C18H30O3,"InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+",CCCCCC(=O)/C=C/C=C\\CCCCCCCC(=O)O,JHXAZBBVQSRKJR-BSZOFBHHSA-N,9,5.2,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
6447131,"(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(\\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)/C,KASDHRXLYQOAKZ-OLHLVPFQSA-N,9,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
6447533,N-Demethylansamitocin P 3,621.1,C31H41ClN2O9,"InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1",C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)NC(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)\\C)OC)(NC(=O)O2)O,BOYNDXJJKZMFBK-PRWXLFGZSA-N,5,2.9,2,1,NA,2,NA,5,1,NA,156,78,NA,156,NA,389,78,NA,5,11
6448585,"(E)-8-(3,4-Dimethoxystyryl)-7-methyl-1,3-dipropylxanthine",412.5,C22H28N4O4,"InChI=1S/C22H28N4O4/c1-6-12-25-20-19(21(27)26(13-7-2)22(25)28)24(3)18(23-20)11-9-15-8-10-16(29-4)17(14-15)30-5/h8-11,14H,6-7,12-13H2,1-5H3/b11-9+",CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C,UQGGPCQNHJCOPS-PKNBQFBNSA-N,9,3.6,2,NA,NA,4,NA,1,3,NA,157,NA,NA,314,NA,78,235,NA,4,10
6448933,"(E)-1,3-Diethyl-7-methyl-8-(3-trifluoromethylstyryl)xanthine",392.4,C19H19F3N4O2,"InChI=1S/C19H19F3N4O2/c1-4-25-16-15(17(27)26(5-2)18(25)28)24(3)14(23-16)10-9-12-7-6-8-13(11-12)19(20,21)22/h6-11H,4-5H2,1-3H3/b10-9+",CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC=C3)C(F)(F)F)C,NUIFAKZQWNPAII-MDZDMXLPSA-N,5,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
6449767,Arvanil,439.6,C28H41NO3,"InChI=1S/C28H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(31)29-24-25-21-22-26(30)27(23-25)32-2/h7-8,10-11,13-14,16-17,21-23,30H,3-6,9,12,15,18-20,24H2,1-2H3,(H,29,31)/b8-7-,11-10-,14-13-,17-16-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC1=CC(=C(C=C1)O)OC,QVLMCRFQGHWOPM-ZKWNWVNESA-N,11,7.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,1,1
6449781,"[(3S,8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11+,15-14+,18-17+,21-20+/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1",CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,IMXSFYNMSOULQS-WIMJHLADSA-N,4,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
6449855,"2-((2S,3S)-4-((E)-3-((R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-enyl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzo[b]furan-3-carbonyloxy)-3-(3,4-dihydroxyphenyl)propanoic acid",718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31+,32-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-ARBMFGAVSA-N,4,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
6449857,Asa-PS,1077.1,C49H82IN4O12P,"InChI=1S/C49H82IN4O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(55)63-37-40(66-45(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-64-67(61,62)65-39-43(49(59)60)52-48(58)41-35-36-42(53-54-51)46(50)47(41)57/h18,20,35-36,40,43,57H,3-17,19,21-34,37-39H2,1-2H3,(H,52,58)(H,59,60)(H,61,62)/b20-18-/t40-,43+/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)NC(=O)C1=C(C(=C(C=C1)N=[N+]=[N-])I)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,GMXUBNQSYSYDKU-UYJAKLHWSA-N,3,17.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
6449939,Lysogb3,785.9,C36H67NO17,"InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/b15-14+/t20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)N)O,GRGNVOCPFLXGDQ-TWHXEDJUSA-N,3,-0.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,132,NA,NA,NA,NA,1,2
6449948,Pedicularioside A,756.7,C34H44O19,"InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)31(50-15)48-12-22-28(52-23(40)7-4-16-2-5-18(36)20(38)10-16)29(53-33-30(45)34(46,13-35)14-49-33)27(44)32(51-22)47-9-8-17-3-6-19(37)21(39)11-17/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O,DBGPKDZQZSWQHV-ZOOOYETHSA-N,5,-1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
6449999,Cannabigerolic acid,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+",CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\\C)/CCC=C(C)C)O,SEEZIOZEUUMJME-FOWTUZBSSA-N,7,7.5,NA,NA,1,2,NA,2,1,NA,NA,NA,81,161,NA,161,81,NA,4,6
6450156,trans-Dipyrrin,144.17,C9H8N2,"InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7+",C1=C/C(=C\\C2=CC=CN2)/N=C1,OVTCUIZCVUGJHS-VQHVLOKHSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6450190,10'-Apo-beta-carotenal,376.6,C27H36O,"InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=O)/C)/C,PJEHRCCPERVGEC-FLHUAPOTSA-N,7,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6450278,Guggulsterone,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1",C/C=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,WDXRGPWQVHZTQJ-OSJVMJFVSA-N,10,3.9,NA,1,NA,2,NA,3,NA,NA,NA,67,NA,134,NA,200,NA,NA,3,6
6450313,Clopenthixol decanoate,555.2,C32H43ClN2O2S,"InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13+",CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C/2\\C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,QRUAPADZILXULG-UVHMKAGCSA-N,5,9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,1,1
6450319,Trisialoganglioside GT1b,1989.2,C88H157N5O44,"InChI=1S/C88H157N5O44/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(107)92-37-51(45(101)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)124-80-66(113)65(112)70(54(42-98)127-80)129-82-69(116)77(136-87(84(120)121)35-46(102)57(89)72(132-87)61(108)49(105)38-94)71(55(43-99)128-82)130-79-60(93-44(3)100)75(63(110)52(40-96)125-79)131-81-68(115)76(64(111)53(41-97)126-81)135-86(83(118)119)34-47(103)59(91)74(134-86)67(114)78(117)137-88(85(122)123)36-48(104)58(90)73(133-88)62(109)50(106)39-95/h30,32,45-55,57-82,94-99,101",CCCCCCCCCCCCCCCCCC(=O)NCC(C(/C=C/CCCCCCCCCCCCC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O[C@]5(C[C@@H]([C@H]([C@@H](O5)C(C(O)O[C@]6(C[C@@H]([C@H]([C@@H](O6)C(C(CO)O)O)N)O)C(=O)O)O)N)O)C(=O)O)O)NC(=O)C)O[C@]7(C[C@@H]([C@H]([C@@H](O7)C(C(CO)O)O)N)O)C(=O)O)O)O)O,NVNPEYQWKCQBBU-ADMXJUBYSA-N,5,-8.5,2,NA,NA,1,NA,1,NA,NA,152,NA,NA,76,NA,76,NA,NA,3,4
6450333,Zuclopenthixol decanoate,555.2,C32H43ClN2O2S,"InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-",CCCCCCCCCC(=O)OCCN1CCN(CC1)CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl,QRUAPADZILXULG-WKIKZPBSSA-N,6,9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,1,1
6450346,GD2 Ganglioside,1591.9,C74H134N4O32,"InChI=1S/C74H134N4O32/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-52(89)78-43(44(84)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)40-101-69-61(95)60(94)63(50(38-81)104-69)106-70-62(96)67(64(51(39-82)105-70)107-68-55(77-42(3)83)59(93)58(92)49(37-80)103-68)110-74(72(99)100)35-46(86)54(76)66(109-74)57(91)48(88)41-102-73(71(97)98)34-45(85)53(75)65(108-73)56(90)47(87)36-79/h30,32,43-51,53-70,79-82,84-88,90-96H,4-29,31,33-41,75-76H2,1-3H3,(H,77,83)(H,78,89)(H,97,98)(H,99,100)/b32-30+/t43?,44?,45-,46-,47?,48?,49-,5",CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@H]([C@@H]([C@H](O4)C(C(CO[C@@]5(C[C@H]([C@@H]([C@H](O5)C(C(CO)O)O)N)O)C(=O)O)O)O)N)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O,FFILOTSTFMXQJC-QCFYAKGBSA-N,4,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
6450363,Asialo GM1,1255.6,C62H114N2O23,"InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40?,41?,42-,43-,44-,45-,47-,48+,49+,50+,51-,52-,53-,54-,55-,56+,57-,58-,59+,60?,61+,62+/m1/s1",CCCCCCCCCCCCCCCCCC(=O)NC(COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O,VELGMVLNORPMAO-JTFNWEOFSA-N,4,6.5,6,NA,NA,2,NA,2,NA,NA,332,NA,NA,111,NA,111,NA,NA,3,10
6450546,Gavestinel,375.2,C18H12Cl2N2O3,"InChI=1S/C18H12Cl2N2O3/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11/h1-9,22H,(H,21,23)(H,24,25)/b7-6+",C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O,WZBNEZWCNKUOSM-VOTSOKGWSA-N,9,4.4,1,NA,1,NA,NA,1,NA,NA,100,NA,100,NA,NA,100,NA,NA,3,3
6450806,Laniquidar,584.7,C37H36N4O3,"InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3",COC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6,TULGGJGJQXESOO-UHFFFAOYSA-N,9,5.8,1,NA,NA,1,NA,1,NA,NA,87,NA,NA,87,NA,87,NA,NA,3,3
6450812,beta-Gurjunene,204.35,C15H24,"InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-14H,2,5-8H2,1,3-4H3/t9-,11-,12-,13-,14-/m1/s1",C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@@H]1CCC3=C,IRCZVRWQUNZGSH-DKTYCGPESA-N,4,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
6450819,Tiplasinin,439.4,C24H16F3NO4,"InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)",C1=CC=C(C=C1)CN2C=C(C3=C2C=CC(=C3)C4=CC=C(C=C4)OC(F)(F)F)C(=O)C(=O)O,ODXQFEWQSHNQNI-UHFFFAOYSA-N,8,5.8,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,75,NA,NA,2,3
6450823,Cipralisant,216.32,C14H20N2,"InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1",CC(C)(C)CCC#C[C@@H]1C[C@H]1C2=CN=CN2,CVKJAXCQPFOAIN-VXGBXAGGSA-N,10,3.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
6450842,"3-(4-(Dimethylamino)benzylidene)-1,3-dihydro-2H-indol-2-one",264.32,C17H16N2O,"InChI=1S/C17H16N2O/c1-19(2)13-9-7-12(8-10-13)11-15-14-5-3-4-6-16(14)18-17(15)20/h3-11H,1-2H3,(H,18,20)/b15-11-",CN(C)C1=CC=C(C=C1)/C=C\\2/C3=CC=CC=C3NC2=O,UAKWLVYMKBWHMX-PTNGSMBKSA-N,9,3,1,1,NA,1,NA,1,1,NA,85,85,NA,85,NA,85,85,NA,5,5
6450879,Bavachalcone,324.4,C20H20O4,"InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+",CC(=CCC1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)C,BLZGPHNVMRXDCB-UXBLZVDNSA-N,8,5.1,2,NA,NA,NA,NA,1,NA,NA,167,NA,NA,NA,NA,84,NA,NA,2,3
6450930,Saffron oil,328.4,C20H24O4,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10-,17-13-,18-14-",C/C(=C/C=C/C=C(\\C=C\\C=C(/C(=O)O)\\C)/C)/C=C/C=C(\\C(=O)O)/C,PANKHBYNKQNAHN-JTBLXSOISA-N,13,5.4,3,1,NA,NA,NA,2,NA,NA,258,86,NA,NA,NA,172,NA,NA,3,6
6451084,Danfensuan B,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-VWUOOIFGSA-N,5,4,20,3,NA,8,NA,16,NA,1,1187,178,NA,475,NA,950,NA,59,5,48
6451096,"(3Z,5E,8R,9E,11Z,14S,16S,17E,19E,24R)-8,14,16-Trihydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one",402.5,C24H34O5,"InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,16-8+,18-12-/t20-,21+,22-,23+/m1/s1",C[C@@H]1CCC/C=C/C=C/[C@H](C[C@H](C/C=C\\C=C\\[C@@H](C/C=C/C=C\\C(=O)O1)O)O)O,XXDIJWSZFWZBRM-QCEWEWFLSA-N,4,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
6451121,3'-Sulfogalactosylceramide,892.3,C48H93NO11S,"InChI=1S/C48H93NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h35,37,41-43,45-48,50-51,53-54H,3-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1",CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,MEAZTWJVOWHKJM-CIAPRIGGSA-N,6,15.2,2,1,NA,NA,NA,NA,NA,NA,160,80,NA,NA,NA,NA,NA,NA,2,3
6451148,"6a,7,8,9-Tetrahydro-2H-[1,4]dioxino[2',3':4,5]benzo[1,2-e]pyrrolo[2,1-b][1,3]oxazin-11(3H)-one",247.25,C13H13NO4,"InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2",C1CC2N(C1)C(=O)C3=CC4=C(C=C3O2)OCCO4,RQEPVMAYUINZRE-UHFFFAOYSA-N,6,1.5,2,NA,1,2,NA,4,NA,NA,168,NA,84,168,NA,337,NA,NA,4,9
6451164,Rilpivirine,366.4,C22H18N6,"InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+",CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C=C/C#N,YIBOMRUWOWDFLG-ONEGZZNKSA-N,15,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,1,1
6451257,Scopalamine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+",CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4,STECJAGHUSJQJN-QBMZJCKTSA-N,12,0.9,836,303,12,68,7,248,28,6,38463,13940,552,3129,322,11410,1288,276,8,1508
6451331,"(1S,3S,4S,5S)-1,3,4-Trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid",368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17-/m0/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C[C@@](C[C@@H]([C@@H]2O)O)(C(=O)O)O)O,RAGZUCNPTLULOL-ZLCRQKIYSA-N,3,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6451349,Pterocarpan,224.25,C15H12O2,"InChI=1S/C15H12O2/c1-4-8-14-10(5-1)12-9-16-13-7-3-2-6-11(13)15(12)17-14/h1-8,12,15H,9H2",C1C2C(C3=CC=CC=C3O1)OC4=CC=CC=C24,LZEPVVDVBJUKSG-UHFFFAOYSA-N,4,3,2,NA,NA,1,NA,1,NA,NA,144,NA,NA,72,NA,72,NA,NA,3,4
6451463,"1,2,4-Oxadiazole",70.05,C2H2N2O,InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H,C1=NOC=N1,BBVIDBNAYOIXOE-UHFFFAOYSA-N,5,0.1,4,NA,NA,2,NA,NA,NA,NA,283,NA,NA,142,NA,NA,NA,NA,2,6
6451464,"1,2,4-Thiadiazole",86.12,C2H2N2S,InChI=1S/C2H2N2S/c1-3-2-5-4-1/h1-2H,C1=NSC=N1,YGTAZGSLCXNBQL-UHFFFAOYSA-N,5,0.8,6,NA,NA,NA,NA,1,NA,NA,485,NA,NA,NA,NA,81,NA,NA,2,7
6451472,"8,9-Dehydroestrone",268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1",C[C@]12CCC3=C([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O,OUGSRCWSHMWPQE-WMZOPIPTSA-N,4,2.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6451476,Azepine,93.13,C6H7N,InChI=1S/C6H7N/c1-2-4-6-7-5-3-1/h1-7H,C1=CC=CNC=C1,XYOVOXDWRFGKEX-UHFFFAOYSA-N,4,1.7,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
6451726,Cannabichromevarin,286.4,C19H26O2,"InChI=1S/C19H26O2/c1-5-7-15-12-17(20)16-9-11-19(4,21-18(16)13-15)10-6-8-14(2)3/h8-9,11-13,20H,5-7,10H2,1-4H3",CCCC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)C)O,AAXZFUQLLRMVOG-UHFFFAOYSA-N,4,5.8,NA,NA,1,1,NA,1,NA,NA,NA,NA,96,96,NA,96,NA,NA,3,3
6451798,Trilobatin,436.4,C21H24O10,"InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O,GSTCPEBQYSOEHV-QNDFHXLGSA-N,10,1.2,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
6451814,2-(1-Methyl-1H-imidazol-5-yl)acetic acid,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)",CN1C=NC=C1CC(=O)O,UJCGYTCAMOHYCG-UHFFFAOYSA-N,7,-0.5,NA,NA,1,4,NA,NA,NA,NA,NA,NA,87,347,NA,NA,NA,NA,2,5
6452022,Aminobutylhomospermidine,230.39,C12H30N4,"InChI=1S/C12H30N4/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h15-16H,1-14H2",C(CCNCCCCNCCCCN)CN,RPSHOHKFHRFBAZ-UHFFFAOYSA-N,7,-0.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6452086,alpha-Cyperone,218.33,C15H22O,"InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12-,15+/m1/s1",CC1=C2C[C@@H](CC[C@]2(CCC1=O)C)C(=C)C,KUFXJZXMWHNCEH-DOMZBBRYSA-N,5,3.8,2,NA,NA,2,NA,3,NA,NA,161,NA,NA,161,NA,241,NA,NA,3,7
6452123,Gossypitrin,480.4,C21H20O13,"InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21-/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,ATRBFJXIWFCIMW-ZGNDCXKCSA-N,3,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6452127,Lupinidine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13+,14+,15-",C1CCN2C[C@H]3C[C@H]([C@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-PYHGIMPFSA-N,8,2.5,1,NA,NA,7,NA,NA,2,1,67,NA,NA,466,NA,NA,133,67,4,11
6452262,"Pyrrolo(2,1-b)quinazoline-3,7-diol, 1,2,3,9-tetrahydro-, (R)-",204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m1/s1",C1CN2CC3=C(C=CC(=C3)O)N=C2[C@@H]1O,WEFMOGRHGUPGMA-SNVBAGLBSA-N,3,0.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6452459,"(6Ar-cis)-1,2,3,6a,9a,11-Hexahydro-4-methoxy-1,11-dioxocyclopenta(c)furo(3',2':4,5)furo(2,3-h)(1)benzopyran-5-carboxaldehyde",340.3,C18H12O7,"InChI=1S/C18H12O7/c1-22-14-9(6-19)15-13(8-4-5-23-18(8)25-15)16-12(14)7-2-3-10(20)11(7)17(21)24-16/h4-6,8,18H,2-3H2,1H3/t8-,18+/m0/s1",COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1C=O,YZTZWICZZDAUSC-DCXZOGHSSA-N,3,1.1,3,NA,NA,NA,NA,1,NA,1,245,NA,NA,NA,NA,82,NA,82,3,5
6452501,N2-Tryptophyllysine,332.4,C17H24N4O3,"InChI=1S/C17H24N4O3/c18-8-4-3-7-15(17(23)24)21-16(22)13(19)9-11-10-20-14-6-2-1-5-12(11)14/h1-2,5-6,10,13,15,20H,3-4,7-9,18-19H2,(H,21,22)(H,23,24)/t13-,15-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N,DZHDVYLBNKMLMB-ZFWWWQNUSA-N,4,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6452574,16alpha-Hydroxypregnenolone,332.5,C21H32O3,"InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-/m0/s1",CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O,ZAKJZPQDUPCXSD-YRWKUUEZSA-N,8,3.6,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
6452921,Celacinnine,405.5,C25H31N3O2,"InChI=1S/C25H31N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-16-7-8-18-28(19-9-17-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-6,10-15,23,26H,7-9,16-20H2,(H,27,29)/b15-14+/t23-/m0/s1",C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3,OROFOUPCOTVAJQ-NSFRLNINSA-N,4,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
6453234,"5,6-Epoxycholesterol",402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC4C5([C@@]3(CC[C@@H](C5)O)C)O4)C,PRYIJAGAEJZDBO-XXGHXXDPSA-N,4,8,5,NA,NA,2,NA,3,NA,NA,373,NA,NA,149,NA,224,NA,NA,3,10
6453452,Engeletin,434.4,C21H22O10,"InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O,VQUPQWGKORWZII-WDPYGAQVSA-N,4,0.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
6453528,Sulodexide,295.29,C12H17N5O4,"InChI=1S/C12H17N5O4/c1-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20-2)8(19)6(3-18)21-12/h4-6,8-9,12,18-19H,3H2,1-2H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1",CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC,GRYSXUXXBDSYRT-WOUKDFQISA-N,7,0.2,2,1,NA,NA,NA,NA,NA,NA,127,63,NA,NA,NA,NA,NA,NA,2,3
6453535,"3,4',5-Trihydroxy-3',6,7-trimethoxyflavone",360.3,C18H16O8,"InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3",COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O,RQJFJWHHIIPKGW-UHFFFAOYSA-N,7,2.8,3,NA,NA,1,NA,3,NA,NA,279,NA,NA,93,NA,279,NA,NA,3,7
6453932,"(4As,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24-,25?,26-,27+,28+,29-,30+,31-,32-,33-,34+,38+,39-,40-,41+/m1/s1",C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,GXWUEMSASMVWKO-GNLHUFSQSA-N,3,4.4,6,NA,NA,NA,NA,1,NA,NA,401,NA,NA,NA,NA,67,NA,NA,2,7
6453952,Suberylglycine,231.25,C10H17NO5,"InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)",C(CCCC(=O)O)CCC(=O)NCC(=O)O,HXATVKDSYDWTCX-UHFFFAOYSA-N,6,0.4,2,1,NA,NA,NA,NA,NA,NA,162,81,NA,NA,NA,NA,NA,NA,2,3
6454584,CID 6454584,863.2,C46H91N2O10P,"InChI=1S/C46H90N2O10P/c1-8-10-11-12-13-14-15-16-19-22-25-28-31-34-43(49)54-39-42(40-57-59(52,53)56-38-37-48(5,6)7)58-44(50)35-32-29-26-23-20-17-18-21-24-27-30-33-36-46(9-2)47(51)45(3,4)41-55-46/h42H,8-41H2,1-7H3/p+1",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC1(N(C(CO1)(C)C)[O])CC,RQHJHXIKLYLXQS-UHFFFAOYSA-O,0,11,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6455104,Tracizoline,172.23,C11H12N2,"InChI=1S/C11H12N2/c1-2-4-10(5-3-1)6-7-11-12-8-9-13-11/h1-7H,8-9H2,(H,12,13)/b7-6+",C1CN=C(N1)/C=C/C2=CC=CC=C2,IGISUADTPSLENQ-VOTSOKGWSA-N,7,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
6457069,Methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate,383.4,C21H25N3O4,"InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)",CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC(=CC=C3)OC,ZPLBXOVTSNRBFB-UHFFFAOYSA-N,9,2.5,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
6473739,Bryostatin-1,905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33?,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/CC(O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-SGXMQRQHSA-N,8,4,30,5,NA,1,NA,10,NA,NA,1824,304,NA,61,NA,608,NA,NA,4,46
6473741,Ensorb,863.3,C59H90O4,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34-,50-36+,51-38+,52-40+,53-42+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,ACTIUHUUMQJHFO-IHPMXEAGSA-N,5,19.4,15,9,6,27,NA,67,4,1,869,521,348,1564,NA,3882,232,58,7,129
6473766,Perivine,338.4,C20H22N2O3,"InChI=1S/C20H22N2O3/c1-3-11-10-21-16-8-14-12-6-4-5-7-15(12)22-19(14)17(23)9-13(11)18(16)20(24)25-2/h3-7,13,16,18,21-22H,8-10H2,1-2H3/b11-3-/t13-,16-,18-/m0/s1",C/C=C\\1/CN[C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)NC4=CC=CC=C34,NKTORRNHKYVXSU-XXMLWKDOSA-N,6,1.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
6473774,"7-[(1R,3R,5S)-3,5-Dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]heptanoic acid",356.5,C20H36O5,"InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17?,18-,19+/m0/s1",CCCCC[C@@H](/C=C/C1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O)O,DZUXGQBLFALXCR-BMPPNWMBSA-N,2,3.5,2,NA,NA,NA,NA,NA,NA,NA,109,NA,NA,NA,NA,NA,NA,NA,1,2
6473848,"(Z)-3-[(2R,3S)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid",420.5,C25H24O6,"InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-/t13-,14+/m0/s1",C[C@H]1[C@H](OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C\\C(=O)O)/C4=CC=CC=C4)(C)C)C,SSJOJPHKKKSPGS-ALRNZDJHSA-N,5,5.3,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
6473866,"(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26As)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone",804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19-,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-LJIGMGMYSA-N,10,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
6473876,(Melle-4)cyclosporin,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-28-29-40(15)52(75)51-56(79)65-43(27-3)58(81)67(18)33-47(74)71(22)50(39(14)26-2)55(78)66-48(37(10)11)61(84)68(19)44(30-34(4)5)54(77)63-41(16)53(76)64-42(17)57(80)69(20)45(31-35(6)7)59(82)70(21)46(32-36(8)9)60(83)72(23)49(38(12)13)62(85)73(51)24/h25,28,34-46,48-52,75H,26-27,29-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b28-25+/t39-,40+,41-,42+,43-,44-,45-,46-,48-,49-,50-,51-,52+/m0/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)[C@@H](C)CC)C)C,RPJPZDVUUKWPGT-FOIHOXPVSA-N,9,7.5,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,71,NA,214,NA,NA,2,4
6473881,"(1Ar,7aS,10aS,10bS)-1a,5-dimethyl-8-methylidene-2,3,6,7,7a,8,10a,10b-octahydrooxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1",C/C/1=C\\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-SLXBATTESA-N,11,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
6474107,Digitin,1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-KUAJCENISA-N,10,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
6474226,"1,13-Etheno-4,21a-methano-1H-azocino(1',2':1,5)pyrrolo(3,2-e)azac-yclopentadecin-13(13aH)-ol, 2,3,5,6,7,8,11,12,15,16,17,18,20a,21-tetradecahydro-24-(9H-pyrido-(3,4-b)indol-1-yl)-, (1R-(1R*,9Z,13S*,13aR*,20R*,21aR*))-",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1+,13-7-/t26-,30-,34?,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)(C4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-GUZLZNKRSA-N,3,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
6474292,"(E)-3-(2,4-Dihydroxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one",256.25,C15H12O4,"InChI=1S/C15H12O4/c16-11-7-5-10(15(19)9-11)6-8-14(18)12-3-1-2-4-13(12)17/h1-9,16-17,19H/b8-6+",C1=CC=C(C(=C1)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O,ZLEFYDUXMWKPSH-SOFGYWHQSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6474309,"4,5-Di-O-caffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1",C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,UFCLZKMFXSILNL-RVXRWRFUSA-N,10,1.5,6,1,NA,NA,NA,3,NA,NA,430,72,NA,NA,NA,215,NA,NA,3,10
6474310,Isochlorogenic acid A,516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1",C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O,KRZBCHWVBQOTNZ-RDJMKVHDSA-N,9,1.5,8,1,NA,NA,NA,6,NA,NA,542,68,NA,NA,NA,407,NA,NA,3,15
6474401,"2-[[[(Z)-4-Aminobut-2-enyl]-methyl-amino]methyl]-5-(6-aminopurin-9-yl)tetrahydrofuran-3,4-diol",349.39,C15H23N7O3,"InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)/b3-2-",CN(C/C=C\\CN)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,YWJCZGDVJQLZET-IHWYPQMZSA-N,5,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
6474554,Rhinacanthin C,410.5,C25H30O5,"InChI=1S/C25H30O5/c1-6-16(2)10-9-11-17(3)24(29)30-15-25(4,5)14-20-21(26)18-12-7-8-13-19(18)22(27)23(20)28/h6-8,11-13,26H,9-10,14-15H2,1-5H3/b16-6+,17-11+",C/C=C(\\C)/CC/C=C(\\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O,CEPGYONTKGWENW-QIGLBIQCSA-N,5,5.3,1,NA,NA,1,NA,NA,1,NA,80,NA,NA,80,NA,NA,80,NA,3,3
6474640,"1,3-Dicaffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1",C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-PSEXTPKNSA-N,7,1.5,3,1,NA,NA,NA,2,NA,NA,213,71,NA,NA,NA,142,NA,NA,3,6
6474893,"(1E,4E)-1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one",326.3,C19H18O5,"InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+",COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,ISIMGBQRFXXNON-FCXRPNKRSA-N,8,3.3,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
6475022,"(1R,9S,12S,13R,14S,17S,18E,20R,21R,23S,24R,25S,27R)-17-Ethyl-1,14,20-trihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",808,C43H69NO13,"InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36+,37+,38-,39-,43-/m1/s1",CC[C@H]1/C=C(/[C@@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)\\C,NOQNPBXNHMZMTC-HPYNPCQASA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
6475854,Daurichromenic acid,370.5,C23H30O4,"InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1",CC1=CC2=C(C=C[C@](O2)(C)CC/C=C(\\C)/CCC=C(C)C)C(=C1C(=O)O)O,UYLFTJMQPWWDCW-MVLVPLOLSA-N,7,6.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
6475855,"3,5-Di-O-caffeoyl-muco-quinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20+,23?,25?",C1C(C[C@@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O,KRZBCHWVBQOTNZ-WSSGNCIPSA-N,4,1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6475920,"(1R,10S,13Z,22S,23S,26R,27S,32S,35E,44R,45R)-50,53-Bis(9H-pyrido[3,4-b]indol-1-yl)-2,25-dioxa-8,19,30,41-tetrazadecacyclo[24.20.2.23,8.210,22.232,44.119,23.141,45.01,30.09,23.031,45]hexapentaconta-13,35,50,53-tetraene-4,10,27,32-tetrol",1163.5,C72H90N8O6,"InChI=1S/C72H90N8O6/c81-58-22-17-37-79-40-29-61(58)86-72-32-23-60(85-47-69-46-78-36-16-8-3-1-5-13-30-70(83,66(69)79)42-53(55(69)27-39-78)63-65-51(25-34-74-63)49-19-10-12-21-57(49)76-65)59(82)28-41-80(72)67-68(44-72)45-77-35-15-7-4-2-6-14-31-71(67,84)43-52(54(68)26-38-77)62-64-50(24-33-73-62)48-18-9-11-20-56(48)75-64/h1-2,5-6,9-12,18-21,24-25,33-34,42-43,54-55,58-61,66-67,75-76,81-84H,3-4,7-8,13-17,22-23,26-32,35-41,44-47H2/b5-1-,6-2+/t54-,55-,58?,59-,60+,61?,66?,67?,68-,69+,70-,71-,72+/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)(C4[C@]3(C2)C[C@@]56N4CC[C@@H]([C@@H](CC5)OC[C@@]78CN9CCCC/C=C\\CC[C@@](C7N1CCCC(C(O6)CC1)O)(C=C([C@@H]8CC9)C1=NC=CC2=C1NC1=CC=CC=C21)O)O)O)C1=NC=CC2=C1NC1=CC=CC=C21,QBYWKABDYAEEIS-DZGBGURMSA-N,3,8.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6476006,beta-Lactone,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-16-10-12-9-13(17-14(12)15)8-7-11-5-3-2-4-6-11/h2-8,10,13H,9H2,1H3/b8-7+,12-10+/t13-/m0/s1",CO/C=C/1\\C[C@@H](OC1=O)/C=C/C2=CC=CC=C2,AXWKLALWFJEXAG-UDNVANOLSA-N,2,2.5,1,NA,1,2,NA,3,NA,NA,72,NA,72,144,NA,217,NA,NA,4,7
6476030,Escin Ia,1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1",C/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-IVKVKCDBSA-N,8,0.7,NA,NA,1,1,NA,1,1,NA,NA,NA,70,70,NA,70,70,NA,4,4
6476031,beta-Escin,1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-OXPBSUTMSA-N,9,0.7,1,NA,1,3,NA,3,1,NA,63,NA,63,190,NA,190,63,NA,5,9
6476032,Isoescin Ia,1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-44-43(68)55(22-72-24(3)59)26(17-50(44,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)60)75-49-41(77-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(78-49)45(69)70)76-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-58,60-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1",C/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O,YOSIWGSGLDDTHJ-IVKVKCDBSA-N,5,0.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,2,2
6476139,Methyl chlorogenate,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1",COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O,MZNIJRAPCCELQX-AWOKGZDASA-N,6,-0.1,2,NA,NA,NA,NA,2,NA,NA,164,NA,NA,NA,NA,164,NA,NA,2,4
6476333,Isoacteoside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,FNMHEHXNBNCPCI-QEOJJFGVSA-N,6,-0.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,72,NA,144,NA,NA,2,3
6476564,Cyclosporin H,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50-,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-JLPRAAIDSA-N,7,7.5,4,NA,NA,1,NA,1,NA,NA,293,NA,NA,73,NA,73,NA,NA,3,6
6476659,"(2R)-3-[(2S,8S,11R)-2-[(E,2R)-4-[(2S,4R,4As,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30?,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42?,43?,44?/m1/s1",C[C@@H]1CCC2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CCC5(O4)CCC(O5)/C=C/[C@@H](C)[C@@H]6CC(=CC7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-XDUMHPPISA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
6476900,CID 6476900,504.6,C30H28N6O2,"InChI=1S/C30H28N6O2/c37-27(35-25-11-7-23(8-12-25)29-31-17-18-32-29)15-5-21-1-2-22(4-3-21)6-16-28(38)36-26-13-9-24(10-14-26)30-33-19-20-34-30/h1-16H,17-20H2,(H,31,32)(H,33,34)(H,35,37)(H,36,38)/b15-5+,16-6+",C1NC(=NC1)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)/C=C/C(=O)NC4=CC=C(C=C4)C5=NCCN5,KDQKMUCWBRINRA-IAGONARPSA-N,6,2.4,7,2,1,1,NA,7,NA,NA,461,132,66,66,NA,461,NA,NA,5,18
6477012,"2-(7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl)cyclopentanecarboxylic acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5-,21-8-",CC1CC(CC(C(/C(=C\\C=C/CC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)/C#N)O)C)C,OJCKRNPLOZHAOU-GKWJXJFESA-N,4,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
6477125,"[(1S,3S,5R,8Z,13S,14S,15R)-5,9,13-Trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-13-8-6-10-14(2)19(25-16(4)23)20-17(15(3)21(24)26-20)12-18-22(5,27-18)11-7-9-13/h9,14,17-20H,3,6-8,10-12H2,1-2,4-5H3/b13-9-/t14-,17-,18-,19-,20+,22+/m0/s1",C[C@H]1CCC/C(=C\\CC[C@@]2([C@@H](O2)C[C@@H]3[C@H]([C@H]1OC(=O)C)OC(=O)C3=C)C)/C,KSMMWIWWLQEPOL-TZUJLDPPSA-N,4,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6477182,Dimethylcurcumin,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-",COC1=C(C=C(C=C1)/C=C/C(=C/C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)/O)OC,ZMGUKFHHNQMKJI-CIOHCNBKSA-N,8,4.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,146,NA,NA,2,3
6478913,"(4E,8E,11S)-18-Chloro-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),4,8,15,17-pentaene-3,13-dione",350.8,C18H19ClO5,"InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3+,8-6+/t11-/m0/s1",C[C@H]1C/C=C/CC/C=C/C(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1,FJVQHTGEXYKKBS-QGSHSPQNSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
6479222,Cholesteryl arachidonate,673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,IMXSFYNMSOULQS-BEDFLICRSA-N,8,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
6479915,Methyl rosmarinate,374.3,C19H18O8,"InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1",COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O,XHALVRQBZGZHFE-BBOMDTFKSA-N,8,2.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
6480505,5'-O-Methyladenosine,281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,MLFJPVLRZZMIIP-IOSLPCCCSA-N,7,-1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6481128,Ircinol A,412.6,C26H40N2O2,"InChI=1S/C26H40N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,22-24,29-30H,2-3,5-6,8-10,12-16,18-20H2/b4-1-,11-7-",C1CCN2CCC3C(=CC(CC/C=C\\C1)(C4C3(C2)CC/5N4CCCC/C=C5)O)CO,HRIGHPKJBOCXKN-QEGCPGLASA-N,1,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6481477,(E)-Resveratroloside,406.4,C20H22O9,"InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1",C1=CC(=C(C=C1/C=C/C2=CC(=CC(=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,OLCVEOSSVCAFGR-CUYWLFDKSA-N,4,0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
6481824,Sageone,300.4,C19H24O3,"InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3",CC(C)C1=C(C(=C2C(=C1)CCC3=C2C(=O)CCC3(C)C)O)O,NPQAMUFQEFLLCY-UHFFFAOYSA-N,6,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
6481893,"2-(2-Dimethylaminoethyl)-8,9-dimethoxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione",367.4,C20H21N3O4,"InChI=1S/C20H21N3O4/c1-22(2)7-8-23-19(24)11-5-6-13-17(18(11)20(23)25)12-9-15(26-3)16(27-4)10-14(12)21-13/h5-6,9-10,21H,7-8H2,1-4H3",CN(C)CCN1C(=O)C2=C(C1=O)C3=C(C=C2)NC4=CC(=C(C=C43)OC)OC,ROWVFYOWXMREGE-UHFFFAOYSA-N,2,2.3,1,1,NA,NA,NA,3,NA,1,76,76,NA,NA,NA,229,NA,76,4,6
6483057,Noladin ether,364.6,C23H40O3,"InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOC(CO)CO,CUJUUWXZAQHCNC-DOFZRALJSA-N,11,5.7,1,NA,NA,1,NA,3,NA,NA,76,NA,NA,76,NA,227,NA,NA,3,5
6505653,Diolein,621,C39H72O5,"InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+/t37-/m0/s1",CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C/CCCCCCCC,AFSHUZFNMVJNKX-BIJVAZSDSA-N,7,14.3,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
6505803,Tanespimycin,585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-TXHRRWQRSA-N,12,2.6,11,1,5,8,NA,23,1,NA,614,56,279,447,NA,1284,56,NA,6,49
6506680,Docosatetraenoic acid,332.5,C22H36O2,"InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h14-21H,2-13H2,1H3,(H,23,24)/b15-14+,17-16+,19-18+,21-20+",CCCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O,FPRKGXIOSIUDSE-QQZRBXIRSA-N,4,8.9,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
6507255,N-[(2R)-2-Hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride,313.78,C14H20ClN3O3,"InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14+/t13-/m1/s1",C1CCN(CC1)C[C@H](CO/N=C(\\C2=C[N+](=CC=C2)[O-])/Cl)O,SGEIEGAXKLMUIZ-ZPTIMJQQSA-N,6,1.2,NA,NA,NA,NA,NA,18,NA,NA,NA,NA,NA,NA,NA,1401,NA,NA,1,18
6508725,FM1-43 cation,451.7,C30H49N3,"InChI=1S/C30H49N3/c1-6-11-23-32(24-12-7-2)30-18-16-28(17-19-30)14-15-29-20-25-31(26-21-29)22-13-27-33(8-3,9-4)10-5/h14-21,25-26H,6-13,22-24,27H2,1-5H3/q+2",CCCCN(CCCC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC,OKZXHSSXTVFTDR-UHFFFAOYSA-N,3,7.3,12,2,1,6,NA,14,1,4,783,130,65,391,NA,913,65,261,7,40
6508729,"3-[4-[(1E,3E,5E)-6-[4-(Diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium",447.7,C30H45N3,"InChI=1S/C30H45N3/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3/q+2",CCN(CC)C1=CC=C(C=C1)/C=C/C=C/C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC,QIMSZQJQVSKLAI-UHFFFAOYSA-N,1,6.8,2,NA,NA,2,NA,2,NA,NA,140,NA,NA,140,NA,140,NA,NA,3,6
6509753,Manzamine A,548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-MKYGIPPKSA-N,8,5.7,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
6509870,"(Z)-1-[(1R,2R,3S,5S)-3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine",327.2,C16H20Cl2N2O,"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9-/t11-,12+,13+,16+/m0/s1",CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N\\OC,NRLIFEGHTNUYFL-XNHKOILRSA-N,4,4.1,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
6509979,Pimecrolimus,810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-XDSKOBMDSA-N,14,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
6515535,N-Phenyl-7-(hydroxyimino)cyclopropa[b]chromen-1a-carboxamide,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15+",C1C\\2C1(OC3=CC=CC=C3/C2=N\\O)C(=O)NC4=CC=CC=C4,FPXPIEZPAXSELW-XDJHFCHBSA-N,6,2.6,NA,NA,NA,6,NA,2,1,NA,NA,NA,NA,470,NA,157,78,NA,3,9
6518166,"4-(6-Iodanylimidazo[1,2-a]pyridin-2-yl)-N,N-dimethylaniline",361.2,C15H14IN3,"InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3/i16-2",CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)[125I],GUJHUHNUHJMRII-RFLHHMENSA-N,6,4.2,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
6518168,"(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20R,21S,23S,25R,26S,28S,30R,31S,33S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol",1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@@H](O1)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-FCJOHOJTSA-N,7,-15,37,3,2,19,NA,35,3,NA,1885,153,102,968,NA,1783,153,NA,6,99
6518171,(S)-2-(2-Benzoylphenylamino)-3-(4-(2-(methyl(pyridin-2-yl)amino)ethoxy)phenyl)propanoic acid,495.6,C30H29N3O4,"InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1",CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=CC=CC=N4,QTQMRBZOBKYXCG-MHZLTWQESA-N,9,6.4,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,96,NA,291,NA,NA,2,5
6525311,"[(8E,12Z,14E)-6-Hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-21-(prop-2-enylamino)-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+",CC1CC(C(C(/C=C(/C(C(/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-RHCSXIAESA-N,5,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
6536812,"2-[[5-[2-[(E)-[Phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid",428.5,C26H24N2O4,"InChI=1S/C26H24N2O4/c29-25(30)18-31-24-13-5-11-22-19(9-4-12-23(22)24)14-16-32-28-26(20-7-2-1-3-8-20)21-10-6-15-27-17-21/h1-3,5-11,13,15,17H,4,12,14,16,18H2,(H,29,30)/b28-26+",C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCO/N=C(\\C3=CC=CC=C3)/C4=CN=CC=C4,WBBLIRPKRKYMTD-BYCLXTJYSA-N,7,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
6536850,Ambap5429,804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+",CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(/C=C(/C1)\\C)CC=C)O)C)/C(=C/C4CCC(C(C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-FWWCNTFXSA-N,10,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
6537099,Aurone,222.24,C15H10O2,InChI=1S/C15H10O2/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10-,C1=CC=C(C=C1)/C=C\\2/C(=O)C3=CC=CC=C3O2,OMUOMODZGKSORV-UVTDQMKNSA-N,6,3.6,10,1,NA,NA,NA,6,NA,NA,731,73,NA,NA,NA,439,NA,NA,3,17
6537200,"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-5-methylsulfanyl-N-sulfooxypentanimidothioate",421.5,C12H23NO9S3,"InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1",CSCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GKUMMDFLKGFCKH-AHMUMSBHSA-N,6,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
6537497,Chlorowax 40,545.3,C24H44Cl6,"InChI=1S/C24H44Cl6/c1-3-7-19(25)9-5-11-21(27)13-15-23(29)17-18-24(30)16-14-22(28)12-6-10-20(26)8-4-2/h19-24H,3-18H2,1-2H3",CCCC(CCCC(CCC(CCC(CCC(CCCC(CCC)Cl)Cl)Cl)Cl)Cl)Cl,QKUNKVYPGIOQNP-UHFFFAOYSA-N,14,11,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
6537502,Digitonin,1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-XJVHMSFUSA-N,11,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
6538897,1-Azakenpaullone,328.16,C15H10BrN3O,"InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)",C1C2=C(C3=C(C=CC=N3)NC1=O)NC4=C2C=C(C=C4)Br,NTSBZVCEIVPKBJ-UHFFFAOYSA-N,8,2.2,1,NA,NA,NA,NA,2,NA,NA,82,NA,NA,NA,NA,164,NA,NA,2,3
6539140,"2,4-Dibenzyl-1,2,4-thiadiazolidine-3,5-dione",298.4,C16H14N2O2S,"InChI=1S/C16H14N2O2S/c19-15-17(11-13-7-3-1-4-8-13)16(20)21-18(15)12-14-9-5-2-6-10-14/h1-10H,11-12H2",C1=CC=C(C=C1)CN2C(=O)N(SC2=O)CC3=CC=CC=C3,SGSVNPJHIDULGL-UHFFFAOYSA-N,5,3,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
6539174,"2-Ethyl-4-phenyl-1,2,4-thiadiazolidine-3,5-dione",222.27,C10H10N2O2S,"InChI=1S/C10H10N2O2S/c1-2-11-9(13)12(10(14)15-11)8-6-4-3-5-7-8/h3-7H,2H2,1H3",CCN1C(=O)N(C(=O)S1)C2=CC=CC=C2,XXSGUVAYNNBBFW-UHFFFAOYSA-N,5,1.9,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
6539196,"1-(3,4-Dimethoxyphenyl)-3-[3-(1h-Imidazol-1-Yl)propyl]thiourea",320.4,C15H20N4O2S,"InChI=1S/C15H20N4O2S/c1-20-13-5-4-12(10-14(13)21-2)18-15(22)17-6-3-8-19-9-7-16-11-19/h4-5,7,9-11H,3,6,8H2,1-2H3,(H2,17,18,22)",COC1=C(C=C(C=C1)NC(=S)NCCCN2C=CN=C2)OC,FZQXMGLQANXZRP-UHFFFAOYSA-N,8,1.5,8,NA,1,NA,NA,1,NA,NA,688,NA,86,NA,NA,86,NA,NA,3,10
6539952,"7-[trans-4-(4-Methylpiperazin-1-Yl)cyclohexyl]-5-(4-Phenoxyphenyl)-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine",482.6,C29H34N6O,"InChI=1S/C29H34N6O/c1-33-15-17-34(18-16-33)22-9-11-23(12-10-22)35-19-26(27-28(30)31-20-32-29(27)35)21-7-13-25(14-8-21)36-24-5-3-2-4-6-24/h2-8,13-14,19-20,22-23H,9-12,15-18H2,1H3,(H2,30,31,32)",CN1CCN(CC1)C2CCC(CC2)N3C=C(C4=C(N=CN=C43)N)C5=CC=C(C=C5)OC6=CC=CC=C6,FDVSOQRNTAPCHB-UHFFFAOYSA-N,9,4.5,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
6540253,Cysteinamide,120.18,C3H8N2OS,"InChI=1S/C3H8N2OS/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H2,5,6)/t2-/m0/s1",C([C@@H](C(=O)N)N)S,YEDNBEGNKOANMB-REOHCLBHSA-N,5,-1.4,1,NA,NA,1,NA,1,NA,NA,88,NA,NA,88,NA,88,NA,NA,3,3
6540264,"(3S)-4-[4-[3-[(2-Methoxyphenyl)methoxy]propoxy]phenyl]-3-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)-2,3-dihydropyrazin-5-one",529.6,C31H35N3O5,"InChI=1S/C31H35N3O5/c1-36-30-8-3-2-6-24(30)21-37-16-5-17-38-27-13-10-25(11-14-27)34-26(19-32-20-31(34)35)22-39-28-12-9-23-7-4-15-33-29(23)18-28/h2-3,6,8-14,18,20,26,33H,4-5,7,15-17,19,21-22H2,1H3/t26-/m0/s1",COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)N3[C@@H](CN=CC3=O)COC4=CC5=C(CCCN5)C=C4,RWQDYSZYVQQIFD-SANMLTNESA-N,2,4.6,1,1,NA,NA,NA,1,NA,NA,65,65,NA,NA,NA,65,NA,NA,3,3
6540298,"(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-WUZXSGHDSA-N,7,-6.9,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,137,NA,NA,2,3
6540307,Unii-S4X91ega07,170.24,C9H17NO2,"InChI=1S/C9H17NO2/c1-3-9(11)12-8-4-6-10(2)7-5-8/h8H,3-7H2,1-2H3/i2-1",CCC(=O)OC1CCN(CC1)[11CH3],OVQSLAXVKJVHJO-JVVVGQRLSA-N,6,1.2,4,1,NA,3,NA,2,NA,1,354,89,NA,266,NA,177,NA,89,5,11
6540478,Norgestimate,369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34,KIQQMECNKUGGKA-NMYWJIRASA-N,15,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
6540490,"[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl] (Z)-2-methylbut-2-enoate",223.31,C13H21NO2,"InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4-/t10-,11+,12?",C/C=C(/C)\\C(=O)OC1C[C@H]2CC[C@@H](C1)N2C,UVHGSMZRSVGWDJ-FMRNMKQDSA-N,3,2.5,NA,NA,1,NA,NA,NA,1,NA,NA,NA,93,NA,NA,NA,93,NA,2,2
6540644,1-(3-O-Sulfo-beta-D-galactosyl)sphingosine,541.7,C24H47NO10S,"InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-33-24-22(29)23(35-36(30,31)32)21(28)20(16-26)34-24/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22+,23-,24+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O,BXSULSOCJNTUJS-YTBMLWRQSA-N,5,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
6540685,"(S-(R*,R*))-4-(2-(2-Carboxy-5-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-hydroxy-1H-indol-1-yl)vinyl)-2,3-dihydropyridine-2,6-dicarboxylic acid",550.5,C24H26N2O13,"InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27-31H,4-5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+/t12-,14-,17+,18+,19-,20+,24+/m0/s1",C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O,CTMLKIKAUFEMLE-FTNGGYTGSA-N,3,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6540709,Aescin,1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1",C/C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-ZELRDNAQSA-N,10,0.7,1,NA,NA,3,NA,2,1,NA,63,NA,NA,189,NA,126,63,NA,4,7
6540821,"(1R,4S,5R,8S,9R,12R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13+,14-,15+/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]3[C@]24[C@H]1CC[C@](O3)(OO4)C)C,BLUAFEHZUWYNDE-HEDVPHRJSA-N,7,2.8,16,5,1,2,NA,17,NA,NA,724,226,45,90,NA,769,NA,NA,5,41
6542158,N-Acetyl-L-cysteine methyl ester,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11)6(9)10-2/h5,11H,3H2,1-2H3,(H,7,8)/t5-/m0/s1",CC(=O)N[C@@H](CS)C(=O)OC,QTKAQJWFVXPIFV-YFKPBYRVSA-N,5,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
6552009,(+)-Borneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1",C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2O,DTGKSKDOIYIVQL-WEDXCCLWSA-N,13,2.7,10,1,NA,2,NA,11,NA,NA,628,63,NA,126,NA,691,NA,NA,4,24
6553885,Neoisopulegol,154.25,C10H18O,"InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1",C[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C,ZYTMANIQRDEHIO-UTLUCORTSA-N,9,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
6560141,Covi-ox,430.7,C29H50O2,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29+/m0/s1",CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=C1O)C)C,GVJHHUAWPYXKBD-IHMCZWCLSA-N,7,10.7,7,3,NA,3,NA,7,NA,NA,449,192,NA,192,NA,449,NA,NA,4,20
6560213,alpha-L-Allose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m0/s1",C([C@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-GKFJPSPNSA-N,4,-2.6,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
6565233,"(1R,9S)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10-,15-/m1/s1",CC=C1[C@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-MEBBXXQBSA-N,7,0,250,44,NA,2,NA,41,NA,1,15467,2722,NA,124,NA,2537,NA,62,5,338
6602196,"(1R,2S,6S,9S,10S,11R,14S,15S,18S,20R,23R,24S)-20-Chloro-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one",464.1,C27H42ClNO3,"InChI=1S/C27H42ClNO3/c1-15-4-7-24-26(3,31)20-6-5-16-17(19(20)14-29(24)13-15)10-21-18(16)11-23(30)22-12-27(28,32)9-8-25(21,22)2/h15-22,24,31-32H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-,27-/m0/s1",C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@](C6)(O)Cl)C)(C)O,CALPSOQDQFVHFE-SASHIDEHSA-N,0,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6602376,"(2S,4Z)-4-[2-[(2S)-2-Carboxy-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid",551.5,C24H27N2O13,"InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p+1/t12-,14-,17+,18+,19-,20+,24+/m0/s1",C\\1[C@H](NC(=C/C1=C\\C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O)C(=O)O)C(=O)O,DHHFDKNIEVKVKS-FMOSSLLZSA-O,0,-1.5,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
6602383,Glucoraphanin,437.5,C12H23NO10S3,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1",CS(=O)CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GMMLNKINDDUDCF-BYNGITTOSA-N,6,-2.1,5,NA,NA,5,NA,11,NA,NA,337,NA,NA,337,NA,741,NA,NA,3,21
6602421,"[(1E,3R,4R,6R,7E,9E,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]trideca-1,7,9,11-tetraen-4-yl] dihydrogen phosphate",430.4,C19H27O9P,"InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2+,6-4+,8-5+,12-11+/t15-,16+,17+,19+/m0/s1",C[C@@](/C=C/[C@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C/C=C/C=C/CO)O)OP(=O)(O)O)O,ZMQRJWIYMXZORG-OTDYWMAFSA-N,6,-0.5,3,NA,NA,1,NA,1,NA,NA,221,NA,NA,74,NA,74,NA,NA,3,5
6602448,"(1R,4R,5R,7R,9R,10S,15S)-15-Hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",726.8,C30H46O16S2,"InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16?,17-,18-,19-,20?,21+,23?,24?,25?,26+,28?,29-,30-/m1/s1",CC(C)CC(=O)OC1C(C(C(OC1O[C@@H]2C[C@H]([C@H]3CC[C@@]45CC(CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O,FYQXODZRNSCOTR-NFUHVIKBSA-N,1,1.2,1,1,NA,2,NA,2,1,NA,64,64,NA,127,NA,127,64,NA,5,7
6602484,Granatonine,153.22,C9H15NO,"InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+",CN1[C@@H]2CCC[C@H]1CC(=O)C2,RHWSKVCZXBAWLZ-OCAPTIKFSA-N,6,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6602485,"1,1'-((1S,2S,3R,4S,5S,6R)-4-(((2R,3R,4R,5S)-3-(((2S,3S,4S,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydro-2H-pyran-2-yl)oxy)-4-formyl-4-hydroxy-5-methyltetrahydrofuran-2-yl)oxy)-2,5,6-trihydroxycyclohexane-1,3-diyl)diguanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,21+/m0/s1",C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-ZCTIVXDHSA-N,4,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
6602503,6-O-alpha-D-Galactopyranosyl-alpha-D-Glucopyranose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11+,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-CQHUIXDMSA-N,9,-4.7,2,NA,2,6,NA,6,NA,NA,131,NA,131,393,NA,393,NA,NA,4,16
6602506,"(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione",733.9,C37H67NO13,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,ULGZDMOVFRHVEP-HYAOUMTOSA-N,0,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
6603693,"4,5-Diaminofluorescein diacetate",446.4,C24H18N2O7,"InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3",CC(=O)OC1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)OC(=O)C)C5=CC(=C(C=C5C(=O)O3)N)N,PTSUYDXEEKDBQU-UHFFFAOYSA-N,5,2.3,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
6603703,"(1R,3S)-3-(Adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol",329.4,C20H27NO3,"InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11?,12?,13?,17-,18-,20?/m0/s1",C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)CN)C34CC5CC(C3)CC(C5)C4,QLJOSZATCBCBDR-DFKUFRTHSA-N,9,3,NA,NA,NA,10,NA,NA,6,NA,NA,NA,NA,781,NA,NA,468,NA,2,16
6603720,(3R)-3-Amino-1-hydroxypyrrolidin-2-one,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c5-3-1-2-6(8)4(3)7/h3,8H,1-2,5H2/t3-/m1/s1",C1CN(C(=O)[C@@H]1N)O,HCKUBNLZMKAEIN-GSVOUGTGSA-N,7,-1.5,NA,NA,NA,6,3,2,3,NA,NA,NA,NA,442,221,147,221,NA,4,14
6603728,"Methyl (4S)-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate",356.3,C16H15F3N2O4,"InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1",CC1=C([C@@H](C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC,ZFLWDHHVRRZMEI-ZDUSSCGKSA-N,9,3.4,2,NA,NA,1,NA,1,NA,NA,143,NA,NA,72,NA,72,NA,NA,3,4
6603754,(2R)-4-(3-Phosphonopropyl)piperazine-2-carboxylic acid,252.2,C8H17N2O5P,"InChI=1S/C8H17N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)/t7-/m1/s1",C1CN(C[C@@H](N1)C(=O)O)CCCP(=O)(O)O,CUVGUPIVTLGRGI-SSDOTTSWSA-N,8,-6.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,236,NA,NA,1,3
6603820,Dihydrexidine,267.32,C17H17NO2,"InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17-/m1/s1",C1CC2=CC(=C(C=C2[C@@H]3[C@@H]1NCC4=CC=CC=C34)O)O,BGOQGUHWXBGXJW-RHSMWYFYSA-N,10,2.5,NA,2,NA,14,NA,1,8,NA,NA,147,NA,1031,NA,74,589,NA,4,25
6603822,Dihydrosphingosine,301.5,C18H39NO2,"InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m1/s1",CCCCCCCCCCCCCCC[C@@H]([C@@H](CO)N)O,OTKJDMGTUTTYMP-MSOLQXFVSA-N,9,5.8,7,NA,1,1,NA,5,NA,NA,479,NA,68,68,NA,342,NA,NA,4,14
6603827,"2-(3,3-Diphenylpropylamino)acetamide",268.35,C17H20N2O,"InChI=1S/C17H20N2O/c18-17(20)13-19-12-11-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H2,18,20)",C1=CC=C(C=C1)C(CCNCC(=O)N)C2=CC=CC=C2,BYGXICRJQZKUPA-UHFFFAOYSA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6603828,Pepa,402.4,C16H16F2N2O4S2,"InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)",C1=CC=C(C=C1)S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)N)F,GTACSIONMHMRPD-UHFFFAOYSA-N,8,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
6603856,"1-Piperazinecarboxylic acid, 4-((3,4-dichlorophenyl)acetyl)-3-(1-pyrrolidinylmethyl)-, methyl ester, (3R)-",414.3,C19H25Cl2N3O3,"InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m1/s1",COC(=O)N1CCN([C@@H](C1)CN2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl,HJUAKZYKCANOOZ-OAHLLOKOSA-N,9,2.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6603866,"(7R)-7-(Dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol",247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1",CCCN(CCC)[C@@H]1CCC2=C(C1)C(=CC=C2)O,ASXGJMSKWNBENU-CQSZACIVSA-N,8,4.1,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,260,NA,NA,NA,NA,1,3
6603867,"7-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-2-ol",247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3/t15-/m1/s1",CCCN(CCC)[C@@H]1CCC2=C(C1)C=C(C=C2)O,BLYMJBIZMIGWFK-OAHLLOKOSA-N,7,4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
6603874,"2-[[(2R)-6,7-Dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl]oxy]acetic acid",357.2,C17H18Cl2O4,"InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/t17-/m1/s1",C[C@@]1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,RNOJGTHBMJBOSP-QGZVFWFLSA-N,9,5.1,3,NA,NA,NA,NA,4,NA,NA,230,NA,NA,NA,NA,307,NA,NA,2,7
6603901,2-(4-(3-(4-Acetyl-3-hydroxy-2-propylphenoxy)propoxy)phenoxy)acetic acid,402.4,C22H26O7,"InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)",CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O,HBBVCKCCQCQCTJ-UHFFFAOYSA-N,8,4.7,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,75,NA,150,NA,NA,2,3
6603913,"(E)-3-(2-Carboxy-2-phenylvinyl)-4,6-dichloro-1H-indole-2-carboxylic acid",376.2,C18H11Cl2NO4,"InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8+",C1=CC=C(C=C1)/C(=C\\C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)/C(=O)O,LPWVUDLZUVBQGP-DHZHZOJOSA-N,7,4.8,1,NA,NA,NA,NA,2,NA,NA,84,NA,NA,NA,NA,168,NA,NA,2,3
6603915,p-MPPF,434.5,C25H27FN4O2,"InChI=1S/C25H27FN4O2/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20/h2-13H,14-19H2,1H3",COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)F,YJZYDPRMWYWYCG-UHFFFAOYSA-N,8,3.9,5,3,NA,4,NA,6,1,NA,372,223,NA,298,NA,446,74,NA,5,19
6603931,"N-(4-Cyanophenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide",486.5,C26H26N6O4,"InChI=1S/C26H26N6O4/c1-3-13-31-24-22(25(34)32(14-4-2)26(31)35)29-23(30-24)18-7-11-20(12-8-18)36-16-21(33)28-19-9-5-17(15-27)6-10-19/h5-12H,3-4,13-14,16H2,1-2H3,(H,28,33)(H,29,30)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C#N,AJBBEYXFRYFVNM-UHFFFAOYSA-N,9,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
6603933,Se-methyl-D-selenocysteine,182.09,C4H9NO2Se,"InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1",C[Se]C[C@H](C(=O)O)N,XDSSPSLGNGIIHP-GSVOUGTGSA-N,8,NULL,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
6603945,s-Nitroso-n-acetyl-d-penicillamine,220.25,C7H12N2O4S,"InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1",CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O,ZIIQCSMRQKCOCT-YFKPBYRVSA-N,9,-0.3,6,NA,NA,4,NA,7,2,NA,351,NA,NA,234,NA,410,117,NA,4,19
6603971,"N-[(1S,2S)-1-Hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]decanamide",390.6,C23H38N2O3,"InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)/t21-,23-/m0/s1",CCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](C2=CC=CC=C2)O,UYNCFCUHRNOSCN-GMAHTHKFSA-N,5,4.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
6603977,Psora-4,334.4,C21H18O4,"InChI=1S/C21H18O4/c22-20-10-9-16-19(25-20)14-18-17(11-13-23-18)21(16)24-12-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-11,13-14H,4-5,8,12H2",C1=CC=C(C=C1)CCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4,JJAWGNIQEOFURP-UHFFFAOYSA-N,9,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
6604009,3-Methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide,380.5,C26H24N2O,"InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1",CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)C,MQNYRKWJSMQECI-QFIPXVFZSA-N,8,5.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,2,2
6604042,"(2S)-1-(6-Bromo-2,3-dihydroindol-1-yl)propan-2-amine",255.15,C11H15BrN2,"InChI=1S/C11H15BrN2/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1",C[C@@H](CN1CCC2=C1C=C(C=C2)Br)N,QGRQJMXAQYGAKK-QMMMGPOBSA-N,8,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
6604063,Rp-8-Br-cAMP,408.1,C10H11BrN5O6P,"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5+,6-,9+/m0/s1",C1[C@H]2[C@@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O,DVKQVRZMKBDMDH-FULWYAMNSA-N,1,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
6604200,Nitrofurantoin,238.16,C8H6N4O5,"InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+",C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-],NXFQHRVNIOXGAQ-YCRREMRBSA-N,16,-0.5,2,4,NA,NA,NA,1,1,NA,99,197,NA,NA,NA,49,49,NA,4,8
6604365,Aerovent,332.5,C20H30NO3,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19-,21?/m0/s1",CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H](CO)C3=CC=CC=C3)C,OEXHQOGQTVQTAT-SSZRJXQFSA-N,10,2.6,3,1,NA,2,NA,1,1,NA,173,58,NA,108,NA,58,54,NA,5,8
6604413,Suloctidil,337.6,C20H35NOS,"InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1",CCCCCCCCN[C@@H](C)[C@@H](C1=CC=C(C=C1)SC(C)C)O,BFCDFTHTSVTWOG-PXNSSMCTSA-N,10,5.8,3,3,NA,NA,NA,1,NA,NA,214,214,NA,NA,NA,71,NA,NA,3,7
6604443,(R)-Bambuterol,367.4,C18H29N3O5,"InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3/t15-/m0/s1",CC(C)(C)NC[C@@H](C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O,ANZXOIAKUNOVQU-HNNXBMFYSA-N,7,1.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
6604471,Methiazole,265.33,C12H15N3O2S,"InChI=1S/C12H15N3O2S/c1-7(2)18-8-4-5-9-10(6-8)14-11(13-9)15-12(16)17-3/h4-7H,1-3H3,(H2,13,14,15,16)",CC(C)SC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,SXJIZQPZESTWLD-UHFFFAOYSA-N,7,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6604605,"(R)-[(2S,4R,5S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m1/s1",COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@H]4CCN3C[C@H]4C=C)O,LOUPRKONTZGTKE-VPCNSNALSA-N,14,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,619,191,NA,5,106
6604672,beta-Caryophyllene oxide,220.35,C15H24O,"InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1",C[C@@]12CC[C@@H]3[C@@H](CC3(C)C)C(=C)CC[C@@H]1O2,NVEQFIOZRFFVFW-SFDCQRBFSA-N,5,3.6,NA,1,NA,NA,NA,1,NA,NA,NA,77,NA,NA,NA,77,NA,NA,2,2
6604701,gamma-D-Glutamylglycine,204.18,C7H12N2O5,"InChI=1S/C7H12N2O5/c8-4(7(13)14)1-2-5(10)9-3-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m1/s1",C(CC(=O)NCC(=O)O)[C@H](C(=O)O)N,ACIJGUBIMXQCMF-SCSAIBSYSA-N,5,-4.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,223,NA,NA,1,3
6604719,"Binospirone, (S)-",358.4,C20H26N2O4,"InChI=1S/C20H26N2O4/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15/h1-2,5-6,15,21H,3-4,7-14H2/t15-/m0/s1",C1CCC2(C1)CC(=O)N(C(=O)C2)CCNC[C@H]3COC4=CC=CC=C4O3,BVMYCHKQPGEOSI-HNNXBMFYSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6604724,"2-(3,4-Dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide",369.3,C19H26Cl2N2O,"InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m0/s1",CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl,VQLPLYSROCPWFF-ROUUACIJSA-N,10,4.4,NA,1,NA,NA,NA,1,NA,NA,NA,73,NA,NA,NA,73,NA,NA,2,2
6604733,Tocris-0567,372.6,C21H42NO4,"InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/p+1/t19-/m1/s1",CCCCCCCCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,PSHXNVGSVNEJBD-LJQANCHMSA-O,3,6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
6604749,"(2R,4S)-4-[[Anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid",380.2,C17H15Cl2N3O3,"InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1",C1[C@@H](C2=C(C=C(C=C2Cl)Cl)N[C@H]1C(=O)O)NC(=O)NC3=CC=CC=C3,UCKHICKHGAOGAP-UONOGXRCSA-N,9,3.5,1,1,1,NA,NA,NA,NA,NA,82,82,82,NA,NA,NA,NA,NA,3,3
6604753,Tocris-0751,337.8,C18H24ClNO3,"InChI=1S/C18H24ClNO3/c1-3-17(22-15-8-4-12(19)5-9-15)18(21)23-16-10-13-6-7-14(11-16)20(13)2/h4-5,8-9,13-14,16-17H,3,6-7,10-11H2,1-2H3/t13-,14+,16?,17-/m0/s1",CC[C@@H](C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)OC3=CC=C(C=C3)Cl,WTPAXDRULIZRDJ-ADNJVRNUSA-N,6,4.6,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
6604769,"trans-Azetidine-2,4-dicarboxylic acid",145.11,C5H7NO4,"InChI=1S/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3-/m0/s1",C1[C@H](N[C@@H]1C(=O)O)C(=O)O,JMVIGOFRIJJUAW-HRFVKAFMSA-N,8,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
6604776,3alpha-Bis(4-fluorophenyl)methoxytropane,343.4,C21H23F2NO,"InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3/t18-,19+,20?",CN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,MHNSOBBJZCWUGS-YOFSQIOKSA-N,7,4.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
6604785,"(1R,2S,5S,6S)-3-Azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid",171.15,C7H9NO4,"InChI=1S/C7H9NO4/c9-6(10)4-2-1-8-5(3(2)4)7(11)12/h2-5,8H,1H2,(H,9,10)(H,11,12)/t2-,3+,4-,5-/m0/s1",C1[C@H]2[C@H]([C@H]2C(=O)O)[C@H](N1)C(=O)O,UNNFLFDQCHJXPI-QTBDOELSSA-N,5,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
6604796,N-Phenyl-7-(hydroxyimino)cyclopropa(b)chromen-1a-carboxamide,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-/t13-,17-/m1/s1",C1[C@H]\\2[C@@]1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4,FPXPIEZPAXSELW-REIIWYCASA-N,7,2.6,NA,NA,NA,6,NA,2,1,NA,NA,NA,NA,470,NA,157,78,NA,3,9
6604807,"[[(2R,3S,4S,5S)-5-(6-Amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",553.28,C11H18N5O13P3S,"InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7+,10+/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,XNOBOKJVOTYSJV-KMPDEGCQSA-N,0,-4.9,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
6604820,Acpt-I,217.18,C8H11NO6,"InChI=1S/C8H11NO6/c9-8(7(14)15)1-3(5(10)11)4(2-8)6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t3-,4+,8?",C1[C@H]([C@H](CC1(C(=O)O)N)C(=O)O)C(=O)O,FERIKTBTNCSGJS-OBLUMXEWSA-N,7,-4,NA,NA,NA,6,2,2,4,NA,NA,NA,NA,487,162,162,325,NA,4,14
6604822,"N-(4-Hydroxyphenyl)-eicosa-5,8,11,14-tetraenamide",395.6,C26H37NO2,"InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)27-24-20-22-25(28)23-21-24/h6-7,9-10,12-13,15-16,20-23,28H,2-5,8,11,14,17-19H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NC1=CC=C(C=C1)O,IJBZOOZRAXHERC-DOFZRALJSA-N,8,7.2,2,NA,4,6,NA,3,3,NA,136,NA,272,408,NA,204,204,NA,5,18
6604829,Tocris-1209,353.4,C20H19NO5,"InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15+,20-/m0/s1",C1[C@@H]([C@@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O,VLZBRVJVCCNPRJ-AGKSTNPPSA-N,6,-0.2,4,1,NA,8,NA,7,4,NA,259,65,NA,519,NA,454,259,NA,5,24
6604838,"(2R,4S)-4-(Phosphonomethyl)piperidine-2-carboxylic acid",223.16,C7H14NO5P,"InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m0/s1",C1CN[C@H](C[C@H]1CP(=O)(O)O)C(=O)O,LPMRCCNDNGONCD-NTSWFWBYSA-N,7,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
6604855,Tocris-1348,234.72,C13H15ClN2,"InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10-,12-/m0/s1",C1C[C@H]2CC[C@H](N2)C(=C1)C3=CN=C(C=C3)Cl,TVSNVPGPFGAKPT-JQWIXIFHSA-N,6,2.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
6604858,Methyl (2R)-2-phenyl-2-[(2-phenylquinoline-4-carbonyl)amino]acetate,396.4,C25H20N2O3,"InChI=1S/C25H20N2O3/c1-30-25(29)23(18-12-6-3-7-13-18)27-24(28)20-16-22(17-10-4-2-5-11-17)26-21-15-9-8-14-19(20)21/h2-16,23H,1H3,(H,27,28)/t23-/m1/s1",COC(=O)[C@@H](C1=CC=CC=C1)NC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4,IUMQXQJZIHWLIN-HSZRJFAPSA-N,8,4.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
6604863,"N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide",324.4,C15H20N2O4S,"InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m1/s1",CCS(=O)(=O)N(C)[C@H]1[C@@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O,HVSJHHXUORMCGK-KGLIPLIRSA-N,8,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
6604869,"3-Pentenoic acid, 2-amino-4-methyl-5-phosphono-, (2R,3E)-",209.14,C6H12NO5P,"InChI=1S/C6H12NO5P/c1-4(3-13(10,11)12)2-5(7)6(8)9/h2,5H,3,7H2,1H3,(H,8,9)(H2,10,11,12)/b4-2+/t5-/m1/s1",C/C(=C\\[C@H](C(=O)O)N)/CP(=O)(O)O,BDYHNCZIGYIOGJ-XWCPEMDWSA-N,7,-4.1,NA,NA,NA,4,NA,3,4,NA,NA,NA,NA,292,NA,219,292,NA,3,11
6604872,"[(1S)-1-{[(7-Bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl]phosphonic acid",378.12,C11H13BrN3O5P,"InChI=1S/C11H13BrN3O5P/c1-5(21(18,19)20)13-4-6-2-7(12)3-8-9(6)15-11(17)10(16)14-8/h2-3,5,13H,4H2,1H3,(H,14,16)(H,15,17)(H2,18,19,20)/t5-/m0/s1",C[C@@H](NCC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O,DPFHVUSPVHRVFL-YFKPBYRVSA-N,8,-3.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
6604876,3-((2S)-2-Azetidinylmethoxy)-5-iodo-pyridine,290.1,C9H11IN2O,"InChI=1S/C9H11IN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1",C1CN[C@@H]1COC2=CC(=CN=C2)I,RKVRGRXOYDTUEY-QMMMGPOBSA-N,9,1.2,6,2,NA,4,NA,4,1,1,477,159,NA,305,NA,305,76,79,6,18
6604887,"4-[(1R,2S)-3-(4-Benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol",339.5,C22H29NO2,"InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23-13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22+/m0/s1",C[C@@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O,WVZSEUPGUDIELE-HTAPYJJXSA-N,8,4.2,16,2,2,10,2,11,3,NA,1055,139,132,660,139,726,198,NA,7,46
6604889,(R)-3-((2-(2-(4-Methylpiperidin-1-yl)ethyl)pyrrolidin-1-yl)sulfonyl)phenol,352.5,C18H28N2O3S,"InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1",CC1CCN(CC1)CC[C@H]2CCCN2S(=O)(=O)C3=CC=CC(=C3)O,HWKROQUZSKPIKQ-MRXNPFEDSA-N,9,2.9,3,NA,NA,3,NA,4,NA,NA,200,NA,NA,200,NA,266,NA,NA,3,10
6604893,"3,3'-Difluorobenzaldazine",244.24,C14H10F2N2,"InChI=1S/C14H10F2N2/c15-13-5-1-3-11(7-13)9-17-18-10-12-4-2-6-14(16)8-12/h1-10H/b17-9+,18-10+",C1=CC(=CC(=C1)F)/C=N/N=C/C2=CC(=CC=C2)F,YYMCVDNIIFNDJK-BEQMOXJMSA-N,9,3.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,3
6604902,"4-Amino-5-chloro-N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide",465.9,C23H29ClFN3O4,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22-/m0/s1",CO[C@H]1CN(CC[C@@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,DCSUBABJRXZOMT-UNMCSNQZSA-N,14,3.4,2,1,NA,21,3,NA,6,1,108,54,NA,1139,163,NA,325,54,6,34
6604909,2-[[(3R)-3-(4-Fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetic acid,393.4,C24H24FNO3,"InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m1/s1",CN(CC[C@H](C1=CC=C(C=C1)F)OC2=CC=C(C=C2)C3=CC=CC=C3)CC(=O)O,FDORQEIHOKEJNX-HSZRJFAPSA-N,9,2.9,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,79,NA,79,79,NA,3,3
6604914,(S)-Zacopride,309.79,C15H20ClN3O2,"InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m1/s1",COC1=CC(=C(C=C1C(=O)N[C@@H]2CN3CCC2CC3)Cl)N,FEROPKNOYKURCJ-CYBMUJFWSA-N,7,1.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
6604926,"1-(2-Methylbenzo[d]oxazol-6-yl)-3-(1,5-naphthyridin-4-yl)urea",319.32,C17H13N5O2,"InChI=1S/C17H13N5O2/c1-10-20-12-5-4-11(9-15(12)24-10)21-17(23)22-14-6-8-18-13-3-2-7-19-16(13)14/h2-9H,1H3,(H2,18,21,22,23)",CC1=NC2=C(O1)C=C(C=C2)NC(=O)NC3=C4C(=NC=C3)C=CC=N4,AKMNUCBQGHFICM-UHFFFAOYSA-N,9,2,NA,NA,NA,3,NA,2,2,NA,NA,NA,NA,192,NA,128,128,NA,3,7
6604928,"N4,N6-Dicyclopentyl-2-(methylthio)-5-nitropyrimidine-4,6-diamine",337.4,C15H23N5O2S,"InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)",CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3,GSGVDKOCBKBMGG-UHFFFAOYSA-N,9,5.2,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
6605255,[11C]Diprenorphine,424.6,C26H35NO4,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1/i3-1",CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)O[11CH3])O,OIJXLIIMXHRJJH-OOYGVOESSA-N,5,3.6,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,239,NA,NA,NA,NA,1,3
6610216,"N-[(1R,2R)-1-Hydroxy-3-(4-morpholinyl)-1-phenylpropan-2-yl]decanamide",390.6,C23H38N2O3,"InChI=1S/C23H38N2O3/c1-2-3-4-5-6-7-11-14-22(26)24-21(19-25-15-17-28-18-16-25)23(27)20-12-9-8-10-13-20/h8-10,12-13,21,23,27H,2-7,11,14-19H2,1H3,(H,24,26)/t21-,23-/m1/s1",CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O,UYNCFCUHRNOSCN-FYYLOGMGSA-N,8,4.2,4,NA,NA,2,NA,2,1,NA,264,NA,NA,132,NA,168,66,NA,4,9
6610273,N-Acetylsphinganine,343.5,C20H41NO3,"InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1",CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)C)O,CRJGESKKUOMBCT-VQTJNVASSA-N,6,6.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
6610285,"(2S,3S)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@H]4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-HVHOJJEHSA-N,7,2.4,29,5,NA,22,NA,34,7,NA,1468,253,NA,1113,NA,1721,354,NA,5,97
6610292,Lactacystin,376.4,C15H24N2O7S,"InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10+,11+,15-/m1/s1",C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O,DAQAKHDKYAWHCG-RWTHQLGUSA-N,9,-0.3,44,5,4,131,NA,100,25,3,2499,284,227,7439,NA,5679,1420,170,7,312
6610299,VP-16,588.6,C29H32O13,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1",CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,VJJPUSNTGOMMGY-BQZFVAJISA-N,10,0.6,1,1,NA,NA,NA,2,NA,NA,51,51,NA,NA,NA,102,NA,NA,3,4
6610318,"Methyl N-({(2s,3s)-3-[(Propylamino)carbonyl]oxiran-2-Yl}carbonyl)-L-Isoleucyl-L-Prolinate",397.5,C19H31N3O6,"InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1",CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OC,XGWSRLSPWIEMLQ-YTFOTSKYSA-N,8,1.2,13,1,NA,1,NA,4,2,NA,903,69,NA,69,NA,278,139,NA,5,21
6620134,Quinostatin,445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-16-3-5-17(6-4-16)25(30)20-15-28-21-14-23-22(32-11-12-33-23)13-19(21)24(20)29-9-7-18(8-10-29)26(27)31/h3-6,13-15,18H,2,7-12H2,1H3,(H2,27,31)",CCC1=CC=C(C=C1)C(=O)C2=C(C3=CC4=C(C=C3N=C2)OCCO4)N5CCC(CC5)C(=O)N,TZUJFIBUVNERIP-UHFFFAOYSA-N,5,3.5,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
6675803,Niltubacin,706.8,C41H42N2O7S,"InChI=1S/C41H42N2O7S/c44-26-28-17-19-29(20-18-28)35-25-34(27-51-41-43-38(30-11-5-3-6-12-30)39(50-41)31-13-7-4-8-14-31)48-40(49-35)32-21-23-33(24-22-32)42-36(45)15-9-1-2-10-16-37(46)47/h3-8,11-14,17-24,34-35,40,44H,1-2,9-10,15-16,25-27H2,(H,42,45)(H,46,47)/t34-,35+,40+/m1/s1",C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)O)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6,WLLKRNCIQXOQHG-YXQOSMAKSA-N,6,7.1,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
6675804,Tubacin,721.9,C41H43N3O7S,"InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1",C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6,BHUZLJOUHMBZQY-YXQOSMAKSA-N,10,6.3,2,NA,NA,1,NA,8,NA,NA,143,NA,NA,71,NA,570,NA,NA,3,11
6708462,"(6R)-7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/t9?,15-/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H](C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-NZDRZINCSA-N,0,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
6708463,Pharmakon1600-01500655,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21?,22?,23+,24+,25?,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](CC([C@]34[C@H]1[C@H]([C@@H](C23)OC)[C@]5([C@H]([C@@H]([C@]6(CC4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-NVPFWRPTSA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
6708482,"(2S,4S)-4-Cyclohexyl-1-[2-[[(1S)-2-methyl-1-(1-oxopropoxy)propoxy]-(4-phenylbutyl)phosphoryl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid",563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39?/m1/s1",CCC(=O)O[C@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-AJTMIRJTSA-N,8,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
6708503,Anthothecol,480.5,C28H32O7,"InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16-,17+,19+,21?,25+,26-,27-,28+/m0/s1",CC(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]3[C@]2(O3)[C@]4(C1[C@]5(C=CC(=O)C(C5=C(C4=O)O)(C)C)C)C)C6=COC=C6)C,AJTULIWKBMDPCJ-IYGCLJFQSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
6708508,Deoxygedunin,466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3/t18?,19?,22-,24+,26-,27-,28-/m1/s1",CC(=O)O[C@@H]1CC2[C@](C=CC(=O)C2(C)C)(C3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C,VOUDTVRGPAGHGA-OMRKLITNSA-N,6,4.6,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
6708515,"(13R)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol",301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11?,15-,16?,17?/m1/s1",COC1C[C@@H]2C3(C=C1)C(CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-XUQTZHBNSA-N,4,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
6708527,"[(3S,6Ar,6bS,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23?,24?,25?,26-,29+,30-,31+,32+/m0/s1",CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C,UMRPOGLIBDXFNK-PLIKLMKUSA-N,4,9.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
6708575,"(1S,13S)-16,17-Dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16?,20-,21+/m1/s1",CC(C)C1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,DTFARBHXORYQBF-XHEPWMPHSA-N,5,4.2,NA,NA,1,7,NA,6,2,NA,NA,NA,83,582,NA,499,166,NA,4,16
6708605,Chembl3039400,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18-,19?,20-,21+/m0/s1",CC(=O)C1CC[C@@H]2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-MHPDUSGUSA-N,8,4.9,60,8,NA,14,NA,68,1,NA,3306,441,NA,771,NA,3747,55,NA,5,151
6708607,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(5'R,6R,7S,9S,13S,15R,16S,18S)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22?,23?,24-,25-,26+,27-,28-,29-,30-,31?,32?,33+,34-,35+,36-,37?,38+,39-,40-,41-,42-,43-,44+,45?,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1",C[C@@H]1CC[C@@]2([C@H](C3C(O2)C(C4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(C[C@H]([C@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-KSPJLAAMSA-N,8,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
6708644,"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one",622.6,C29H34O15,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,DUXQKCCELUKXOE-NCNDPSPSSA-N,5,-0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
6708720,Pharmakon1600-01504027,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9?/m1/s1",C1[C@@H]2CNCC1C3=CC=CC(=O)N3C2,ANJTVLIZGCUXLD-VEDVMXKPSA-N,12,0.2,17,1,NA,13,NA,13,3,2,1094,64,NA,837,NA,837,193,129,6,49
6710116,N-Stearoyltyrosine,447.6,C27H45NO4,"InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32)/t25-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O,YKWCFTGLODSOSB-VWLOTQADSA-N,5,7.7,1,NA,NA,NA,NA,2,NA,NA,88,NA,NA,NA,NA,175,NA,NA,2,3
6710627,"(2S)-7-[[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-KTEXIAFXSA-N,8,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
6710664,"(3S,5S,10S,13R)-10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",388.7,C27H48O,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21-,22?,23?,24?,25?,26-,27+/m0/s1",CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,QYIXCDOBOSTCEI-ONUATZFWSA-N,4,9.4,3,25,NA,NA,NA,8,7,NA,182,1517,NA,NA,NA,486,425,NA,4,43
6710677,Anisodamine hydrobromide,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1",CN1[C@H]2C[C@H](CC1C[C@@H]2O)OC(=O)[C@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-AQBKWJQSSA-N,9,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
6710693,"[(3S,10R,13R,17R)-10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate",428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20?,23-,24?,25+,26?,27?,28-,29+/m0/s1",CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-UKFXPFHUSA-N,6,9.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6710742,6beta-Hydroxyasiatic acid,504.7,C30H48O6,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(C[C@H](C5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O,PRAUVHZJPXOEIF-VGKQSNDQSA-N,8,4.4,2,1,NA,1,NA,4,NA,NA,152,76,NA,76,NA,304,NA,NA,4,8
6710747,"Cholestan-3beta,5alpha,6beta-triol",420.7,C27H48O3,"InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18?,19-,20?,21?,22?,23?,24+,25+,26+,27-/m0/s1",CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C,YMMFNKXZULYSOQ-QETVQNBESA-N,4,7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
6710770,"(3R,4R,5R)-2-[(2R,3S,4R,6S)-4,6-Diamino-3-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(1-hydroxyethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7-,8+,9-,10-,11+,12-,13-,14-,15+,16?,17-,18-,19?,20+/m1/s1",CC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H](C([C@@H]2O)OC3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-WFDQBLTDSA-N,5,-5.8,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
6710775,2-(2-Aminoethyl)benzenesulfonyl fluoride,203.24,C8H10FNO2S,"InChI=1S/C8H10FNO2S/c9-13(11,12)8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2",C1=CC=C(C(=C1)CCN)S(=O)(=O)F,TZJAEGCLMLTGRJ-UHFFFAOYSA-N,6,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
6710776,"[(1R,2R,4S,7S,8S,12R,13R)-7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16?,17?,19-,21+,22-,25+,26-,27+,28-/m1/s1",CC(=O)O[C@@H]1CC(=O)OC(C2[C@]1(C3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-ZUDUQEJMSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
6710780,Vinblastin sulfate,811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28?,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-CUGARIAGSA-N,12,3.7,13,3,NA,5,NA,14,1,NA,565,130,NA,217,NA,608,43,NA,5,36
6711157,"(2R,3R,4S,5R)-3,4,5,6-Tetrahydroxy-2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)hexanal",342.26,C12H14N4O8,"InChI=1S/C12H14N4O8/c17-3-6(11(20)12(21)8(19)4-18)13-5-1-2-7(16(22)23)10-9(5)14-24-15-10/h1-3,6,8,11-13,18-21H,4H2/t6-,8+,11+,12+/m0/s1",C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O,QUTFFEUUGHUPQC-ILWYWAAHSA-N,6,-1.4,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
6711271,"4-[(13R)-2,13-Dihydroxy-13-[(2R)-5-[(5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31?,32-,33-,34-,35?,36?/m1/s1",CCCCCCCCCCC([C@H]1CCC(O1)C2CC[C@@H](O2)[C@@H](CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O,MBABCNBNDNGODA-XRLPKKPGSA-N,6,9.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,1,1
6711321,"(3S,4S,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28?/m0/s1",CC12[C@H]([C@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-VYEKLMEQSA-N,6,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
6712062,"(9S)-7-[4-Amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14?,17?,19?,21?,22?,31?,32-/m0/s1",CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC6CCCCO6,KMSKQZKKOZQFFG-MJTHYZEOSA-N,6,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
6712218,"(2R,4As,6aS,10S,12aS)-10-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylic acid",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22?,23-,26+,27+,28+,29+,30?/m0/s1",C[C@]12CC[C@@](CC1C3(CCC4=C([C@]3(CC2)C)CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O,BHVJSLPLFOAMEV-JWUDUDGSSA-N,4,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
6712286,"(1S,5R,9R,10S,12R)-10-Methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11?,12?,13+,14-,15+,16?/m1/s1",C[C@@H]1CCC2[C@H]([C@H](O[C@H]3C24C1CC[C@@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-GQEXLTNXSA-N,11,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
6712429,"2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37-,38-,39+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1,MMTWXUQMLQGAPC-ULBLIBDQSA-N,5,3.3,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
6712523,"(2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane",314.38,C15H26N2O5,"InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10?,11-,12-/m0/s1",CC(C)CCNC(=O)C(CC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)O,SCMSYZJDIQPSDI-RAMGSTBQSA-N,5,1.6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
6713940,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-RDQYIQGDSA-N,0,-3.9,333,491,6,119,1,156,21,7,12839,18931,238,4636,40,6015,833,273,8,1134
6713941,beta-Lumicolchicine,399.4,C22H25NO6,"InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13-,18-/m0/s1",CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)OC)OC,VKPVZFOUXUQJMW-LXIYXOSZSA-N,6,1.3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
6713948,"[(1S,4R,5R,6R,7S,8R,9R,10R,13R,14R,16S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26-,27+,28-,29-,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@]34[C@H]1[C@H]([C@@H](C23)OC)[C@]5([C@H]([C@H]([C@]6(CC4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-CZFAXEQISA-N,6,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
6713952,"(1S,5R)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one",190.24,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8?,9-/m0/s1",C1[C@H]2CNCC1CN3C2=CC=CC3=O,ANJTVLIZGCUXLD-GKAPJAKFSA-N,5,0.2,2,NA,NA,1,NA,3,NA,NA,162,NA,NA,81,NA,243,NA,NA,3,6
6713959,CID 6713959,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17-,19-,20-/m0/s1",CN1C[C@@]2([C@@H]3C1C4C2CC([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-ZIWPNRSCSA-N,10,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
6713970,"(4S,7R,8R,10R,13R,16S)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol",359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13?,14-,15?,16?,17-,18+,19+,20-,21-,22?/m0/s1",CCN1C[C@@]2(CC[C@@H](C34[C@H]1C(CC23)[C@]56C4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-KSCSQDNTSA-N,4,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
6713972,"1-Methyl-1-nitroso-3-[(2S,4S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3?,4?,5-,6+,7+/m1/s1",CN(C(=O)NC1[C@@H]([C@@H](C(O[C@@H]1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-FEQHFJGESA-N,12,-1.4,626,236,3,21,NA,469,3,NA,21069,7943,101,707,NA,15785,101,NA,6,1358
6713988,"5-[(3S,10R,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21?,22?,24-,25-,26?,27-,28-,29+,30-/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-VIDBWLIQSA-N,5,1.9,4,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,4
6713990,"[(2S,4R,5S)-6-[[(2R,4S,5S)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,6aR,6aS,6bR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22?,24-,25?,26?,27?,28-,29+,30+,31-,32+,33-,34+,35?,36?,37?,38-,39+,40-,41+,42+,44+,45+,46-,47-,48?/m1/s1",C[C@@H]1CCC2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6C([C@@H]([C@@H](C(O6)CO[C@H]7C([C@@H]([C@@H](C(O7)CO)O[C@H]8C([C@H]([C@H](C(O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-LTLCQFKNSA-N,5,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
6714005,"[(4S,5R,8S,9S,10R,13S,16S)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate",449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19+,20?,21+,22-,23+,24+,25?/m1/s1",CCN1C[C@@]2(CC[C@@H](C34[C@H]1[C@H](CC23)[C@]5(CC([C@H]6CC4C5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-WURUDWSYSA-N,3,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
6786340,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(/C(=C/C8=N/C(=C(\\C4=N5)/C)/C(C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-DAHUKQESSA-N,0,-3.9,10,12,NA,2,NA,6,NA,NA,616,740,NA,123,NA,370,NA,NA,4,30
6803597,"(6R,7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)",C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-UHFFFAOYSA-N,9,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
6842999,Nifurtimox,287.29,C10H13N3O5S,"InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+",CC1CS(=O)(=O)CCN1/N=C/C2=CC=C(O2)[N+](=O)[O-],ARFHIAQFJWUCFH-IZZDOVSWSA-N,14,1.3,1,NA,NA,NA,NA,1,NA,NA,58,NA,NA,NA,NA,58,NA,NA,2,2
6850713,"6,20-Dimethyl-2,9,17-trioxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,10,12,14,16(21)-heptaene",323.4,C19H19N2O3,"InChI=1S/C19H19N2O3/c1-20-3-5-22-18-8-12-7-13-9-19-15(21(2)4-6-23-19)11-17(13)24-16(12)10-14(18)20/h7-11H,3-6H2,1-2H3/q+1",CN1CCOC2=C1C=C3C(=C2)C=C4C=C5C(=[N+](CCO5)C)C=C4O3,GZMPHZFCXBQWIU-UHFFFAOYSA-N,0,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6850744,L-Borneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10+/m0/s1",C[C@]12CC[C@H](C1(C)C)CC2O,DTGKSKDOIYIVQL-HKJUDDBKSA-N,13,2.7,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
6850813,Tomoxetine,255.35,C17H21NO,"InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3",CC1=CC=CC=C1OC(CCNC)C2=CC=CC=C2,VHGCDTVCOLNTBX-UHFFFAOYSA-N,10,3.7,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
6850905,"(4R)-4-[(3R,5S,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17?,18?,19?,20+,22?,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,BHQCQFFYRZLCQQ-YCAUFPCLSA-N,1,3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
6852128,N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide,369.4,C14H15N3O5S2,"InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N,HDCXQTPVTAIPNZ-UHFFFAOYSA-N,7,1.7,7,1,5,5,NA,18,1,NA,439,63,314,314,NA,1130,63,NA,6,37
6852147,"(1R)-1-{[(4'-Methoxy-1,1'-biphenyl-4-YL)sulfonyl]amino}-2-methylpropylphosphonic acid",399.4,C17H22NO6PS,"InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1",CC(C)[C@H](NS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC)P(=O)(O)O,BZVYQWLRCHLAGK-QGZVFWFLSA-N,8,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
6852192,"(2S)-2-Amino-4-[(2R,3R)-2,3-dihydroxy-3-N-hydroxycarbamoyl-propylmercapto]butyric acid",268.29,C8H16N2O6S,"InChI=1S/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5-,6+/m0/s1",C(CSC[C@@H]([C@H](C(=O)NO)O)O)[C@@H](C(=O)O)N,PWFBZASPUNGGAM-HCWXCVPCSA-N,7,-4.8,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,2,2
6852214,"5,7-Dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-YL 6-deoxy-alpha-L-mannopyranoside",516.5,C27H32O10,"InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CCC(C)C)C4=CC=C(C=C4)OC)O)O)O,PFVZUXQCELCLBL-LVKFHIPRSA-N,4,3.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
6852376,"1H-3-Benzazepine-7,8-diol, 2,3,4,5-tetrahydro-1-phenyl-, (1R)-",255.31,C16H17NO2,"InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2/t14-/m1/s1",C1CNC[C@@H](C2=CC(=C(C=C21)O)O)C3=CC=CC=C3,JUDKOGFHZYMDMF-CQSZACIVSA-N,8,2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
6852390,6beta-Hydroxycortisol,378.5,C21H30O6,"InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O,GNFTWPCIRXSCQF-UJXAPRPESA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
6852395,Hyaluronic-acid,381.33,C14H23NO11,"InChI=1S/C14H23NO11/c1-4(17)15-5-2-6(18)7(3-16)24-14(5)26-10-8(19)9(20)13(23)25-11(10)12(21)22/h5-11,13-14,16,18-20,23H,2-3H2,1H3,(H,15,17)(H,21,22)/t5-,6+,7-,8-,9-,10+,11+,13-,14+/m1/s1",CC(=O)N[C@@H]1C[C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)CO)O,WCDDVEOXEIYWFB-VXORFPGASA-N,2,-3.5,32,6,NA,8,NA,93,NA,1,1256,235,NA,314,NA,3650,NA,39,5,140
6852398,2-[[(2S)-5-(Diaminomethylideneamino)-1-[[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid,604.7,C27H44N10O6,"InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18?,19-,20?,21-/m0/s1",CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)NC(CC1=CC=CC=C1)C(=O)O,SDNYTAYICBFYFH-MAHYXTOZSA-N,9,-2.7,6,NA,NA,NA,NA,3,NA,NA,378,NA,NA,NA,NA,189,NA,NA,2,9
6852401,Dihydroouabain,586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6CC(=O)OC6)O)CO)O)O)O)O,ZTFGOPUOTATSAL-CFVDWFIMSA-N,10,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
6852404,beta-Estradiol 17-acetate,314.4,C20H26O3,"InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1",CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C,QAHOQNJVHDHYRN-SLHNCBLASA-N,8,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6852423,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33-",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\\7/C(C(/C(=C/C8=N/C(=C(\\C4=N5)/C)/C(C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-DWWYSXEZSA-N,0,-3.9,2,1,NA,1,NA,NA,NA,NA,120,60,NA,60,NA,NA,NA,NA,3,4
6857403,1-Phosphatidyl-1D-myo-inositol 3-phosphate,470.21,C11H20O16P2,"InChI=1S/C11H20O16P2/c12-4(13)1-3(11(18)19)2-25-29(23,24)27-10-7(16)5(14)6(15)9(8(10)17)26-28(20,21)22/h3,5-10,14-17H,1-2H2,(H,12,13)(H,18,19)(H,23,24)(H2,20,21,22)/t3-,5+,6+,7-,8-,9-,10+/m1/s1",C([C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)C(=O)O)C(=O)O,YKMGQFUXYYTRLF-SLJXNWFNSA-N,6,-6.3,1,1,NA,2,NA,17,1,NA,64,64,NA,128,NA,1091,64,NA,5,22
6857422,Pregnane,288.5,C21H36,"InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1",CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C,JWMFYGXQPXQEEM-WZBAXQLOSA-N,5,8.4,4,5,NA,2,NA,4,NA,NA,251,314,NA,126,NA,251,NA,NA,4,15
6857447,beta-Tocopherol,416.7,C28H48O2,"InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1",CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O,WGVKWNUPNGFDFJ-DQCZWYHMSA-N,9,10.3,2,2,NA,NA,NA,1,NA,NA,148,148,NA,NA,NA,74,NA,NA,3,5
6857462,5beta-Androstane,260.5,C19H32,"InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1",C[C@@]12CCC[C@H]1[C@@H]3CC[C@@H]4CCCC[C@@]4([C@H]3CC2)C,QZLYKIGBANMMBK-DYKIIFRCSA-N,5,7.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
6857473,Aristolane,206.37,C15H26,"InChI=1S/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13+,15+/m1/s1",C[C@@H]1CCC[C@H]2[C@]1([C@H]3[C@H](C3(C)C)CC2)C,MKGHZTWCWRGKCY-NTASLKFISA-N,4,5.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
6857485,Abietane,276.5,C20H36,"InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1",CC(C)[C@H]1CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C,STIVVCHBLMGYSL-ZYNAIFEFSA-N,5,8.1,4,NA,NA,NA,NA,2,NA,NA,267,NA,NA,NA,NA,133,NA,NA,2,6
6857486,Porphyra-334,346.33,C14H22N2O8,"InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,16-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t7-,11+,14?/m0/s1",C[C@@H]([C@H](C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC)O,AWCCBAPDJMUZOK-HHBMARQNSA-N,4,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
6857497,(-)-Morphinan,227.34,C16H21N,"InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15+,16-/m0/s1",C1CC[C@@]23CCN[C@@H]([C@@H]2C1)CC4=CC=CC=C34,INAXVFBXDYWQFN-XHSDSOJGSA-N,4,3,1,NA,NA,6,NA,6,NA,NA,69,NA,NA,413,NA,413,NA,NA,3,13
6857502,Eburnamenine,278.4,C19H22N2,"InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1",CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C=C2,VKTOXAGUZWAECL-RBUKOAKNSA-N,6,3.7,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
6857535,Ergostane,386.7,C28H50,"InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3/t20-,21+,22?,23-,24+,25-,26-,27-,28+/m0/s1",C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C,WAAWMJYYKITCGF-ADGVWNIHSA-N,4,11.3,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
6857536,Androstane,260.5,C19H32,"InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1",C[C@@]12CCC[C@H]1[C@@H]3CCC4CCCC[C@@]4([C@H]3CC2)C,QZLYKIGBANMMBK-FZFXZXLVSA-N,5,7.6,2,NA,NA,NA,NA,NA,NA,NA,134,NA,NA,NA,NA,NA,NA,NA,1,2
6857537,Ergoline,212.29,C14H16N2,"InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1",C1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1,RHGUXDUPXYFCTE-ZWNOBZJWSA-N,4,2.3,4,2,NA,100,3,2,21,NA,259,129,NA,6465,194,129,1358,NA,6,132
6857538,D-Cystine,240.3,C6H12N2O4S2,"InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1",C([C@H](C(=O)O)N)SSC[C@H](C(=O)O)N,LEVWYRKDKASIDU-QWWZWVQMSA-N,10,-6.3,29,3,5,35,NA,88,10,NA,1357,140,234,1637,NA,4117,468,NA,6,170
6857559,Sandal,220.35,C15H24O,"InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12?,13?,14-,15?/m1/s1",C/C(=C/CC[C@@]1(C2CC3C1(C3C2)C)C)/CO,PDEQKAVEYSOLJX-WTFAMLOTSA-N,10,4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
6857582,Corrole,298.3,C19H14N4,"InChI=1S/C19H14N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h1-11,20-22H",C1=CC2=CC3=CC=C(N3)C4=NC(=CC5=CC=C(N5)C=C1N2)C=C4,LYNARWYQOUZXDY-UHFFFAOYSA-N,4,4,1,NA,NA,2,NA,3,1,NA,77,NA,NA,153,NA,230,77,NA,4,7
6857665,Thiofulminic acid,59.09,CHNS,InChI=1S/CHNS/c1-2-3/h1H,C#[N+][S-],KJGUCJCRKUJYAI-UHFFFAOYSA-N,4,0.6,2,1,1,2,NA,1,NA,NA,153,77,77,153,NA,77,NA,NA,5,7
6857681,beta-SANTALOL,220.35,C15H24O,"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1",C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO,OJYKYCDSGQGTRJ-GQYWAMEOSA-N,11,4,1,NA,1,1,NA,NA,NA,NA,86,NA,86,86,NA,NA,NA,NA,3,3
6857712,"((1S)-1-((((1S)-1-Benzyl-3-(cyclopropylamino)-2,3-dioxopropyl)amino)carbonyl)-3-methylbutyl)carbamic acid 5-methoxy-3-oxapentyl ester",491.6,C25H37N3O7,"InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)NC2CC2)NC(=O)OCCOCCOC,PMEQLUMDXFJNRY-SFTDATJTSA-N,8,2.5,3,NA,NA,2,NA,7,1,NA,229,NA,NA,153,NA,534,76,NA,4,13
6857731,F-Peb F-18,221.22,C14H7FN2,"InChI=1S/C14H7FN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H/i15-1",C1=CC=NC(=C1)C#CC2=CC(=CC(=C2)[18F])C#N,MEZOEZSKPXUIJA-HUYCHCPVSA-N,6,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
6857732,Unii-TG824J6rqt,1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51?/m0/s1",C[C@H]1C(=O)N([C@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-VITLIGDRSA-N,8,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
6857783,"(2S,3S,4S,5R,6R)-6-[[(3S,4S,6Ar,6bS,8R,8aR,9R,10S,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid",1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43-,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1",C/C=C(/C)\\C(=O)O[C@@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-LGWBRZJHSA-N,8,0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,2,2
6857794,Garcinolic acid,646.8,C38H46O9,"InChI=1S/C38H46O9/c1-21(2)11-10-18-36(8)19-17-24-29(39)28-30(40)26-12-9-13-27-35(6,7)47-37(34(43)44,20-16-23(5)33(41)42)38(26,27)46-32(28)25(31(24)45-36)15-14-22(3)4/h11-12,14,16-17,19,27,39H,9-10,13,15,18,20H2,1-8H3,(H,41,42)(H,43,44)/b23-16+/t27?,36?,37-,38?/m0/s1",CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(O[C@@]5(C/C=C(\\C)/C(=O)O)C(=O)O)(C)C)O)C)C,VDSCKSOYNLTQSY-VGJPRPLGSA-N,8,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6857802,(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid,342.37,C16H27N2O4P,"InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1",CCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](CCP(=O)(O)O)N,FWJRVGZWNDOOFH-OAHLLOKOSA-N,8,-0.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,75,NA,151,NA,NA,2,3
6857927,Phosphenic acid ethyl ester,108.03,C2H5O3P,"InChI=1S/C2H5O3P/c1-2-5-6(3)4/h2H2,1H3",CCOP(=O)=O,ZUNGGJHBMLMRFJ-UHFFFAOYSA-N,3,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
6857980,"1-[[(6R,7R)-2-Carboxy-7-[[2-[(Z)-(2-hydroxy-2-oxo-1,1-dimethylethoxy)imino]-2-(2-aminothiazole-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-ene]-3-ylmethyl]pyridinium",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13+/t14-,18-/m1/s1",CC(C)(C(=O)O)O/N=C(\\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-KZBLUZIOSA-O,4,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
6858006,Avermectin,873.1,C48H72O14,"InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,RRZXIRBKKLTSOM-VDYLCOMISA-N,7,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
6858240,Sp-Camps,345.27,C10H12N5O5PS,"InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6-,7-,10-,21?/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(O1)O,SMPNJFHAPJOHPP-JOILOJCLSA-N,9,-0.8,3,NA,1,3,NA,1,3,NA,188,NA,63,188,NA,63,188,NA,5,11
6858272,[3H]Diprenorphine,429.6,C26H35NO4,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1/i10T,11T/t10?,11?,18-,19-,22-,24-,25+,26-",[3H]C1C(N([C@@H]2CC3=C4[C@@]15[C@@]26CC[C@]([C@@H]5OC4=C(C=C3)O)([C@H](C6)C(C)(C)O)OC)CC7CC7)[3H],OIJXLIIMXHRJJH-ZXJLXYCOSA-N,5,3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
6911854,Sinigrin,359.4,C10H17NO9S2,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1",C=CC/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,PHZOWSSBXJXFOR-PTGZALFTSA-N,7,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
6911919,"(2Z)-2-[(E)-3-(3,3-Dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole",834.4,C59H97N2,"InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1",CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C,IJRJBQGVWNVZSA-UHFFFAOYSA-N,4,23.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
6911989,"2-((4-(3,4-Dichlorophenyl)thiazol-2(3H)-ylidene)hydrazono)-3-(2-nitrophenyl)propanoic acid",451.3,C18H12Cl2N4O4S,"InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14-",C1=CC=C(C(=C1)C/C(=N/NC2=NC(=CS2)C3=CC(=C(C=C3)Cl)Cl)/C(=O)O)[N+](=O)[O-],KFRKRECSIYXARE-HMAPJEAMSA-N,7,6.1,1,NA,1,1,NA,3,NA,NA,76,NA,76,76,NA,227,NA,NA,4,6
6912226,Ionomycin,709,C41H72O9,"InChI=1S/C41H72O9/c1-25(21-29(5)34(43)24-35(44)30(6)22-27(3)20-26(2)14-15-38(46)47)12-11-13-28(4)39(48)31(7)36(45)23-33-16-18-41(10,49-33)37-17-19-40(9,50-37)32(8)42/h11,13,24-33,36-37,39,42-43,45,48H,12,14-23H2,1-10H3,(H,46,47)/b13-11+,34-24-/t25-,26-,27+,28-,29-,30+,31+,32-,33+,36+,37-,39-,40+,41+/m1/s1",C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(/[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@H]([C@@H](C)[C@H](C[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@@](O2)(C)[C@@H](C)O)O)O)\\O,PGHMRUGBZOYCAA-ADZNBVRBSA-N,12,7.5,21,2,1,4,NA,22,NA,NA,1016,97,48,194,NA,1064,NA,NA,5,50
6912334,"Pyridinium,1-ethyl-2-[[3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene]methyl]-",396.6,C21H22N3OS2,"InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1/b21-19+",CCN1/C(=C/C2=CC=CC=[N+]2CC)/S/C(=C/3\\N(C4=CC=CC=C4S3)C)/C1=O,QLYHOWIZHHZGPV-XUTLUUPISA-N,1,4.3,2,NA,NA,2,NA,2,1,NA,150,NA,NA,150,NA,150,75,NA,4,7
6912403,cis-Dipyrrin,144.17,C9H8N2,"InChI=1S/C9H8N2/c1-3-8(10-5-1)7-9-4-2-6-11-9/h1-7,10H/b9-7-",C1=C/C(=C/C2=CC=CN2)/N=C1,OVTCUIZCVUGJHS-CLFYSBASSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
6912404,Eritoran,1313.7,C66H126N2O19P2,"InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-57(70)67-60-64(82-49-47-54(80-6)45-41-36-18-14-10-4)62(86-88(73,74)75)56(51-79-5)85-65(60)83-52-55-61(72)63(81-48-43-39-35-24-21-17-13-9-3)59(66(84-55)87-89(76,77)78)68-58(71)50-53(69)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-56,59-66,72H,7-24,27-52H2,1-6H3,(H,67,70)(H,68,71)(H2,73,74,75)(H2,76,77,78)/b26-25-/t54-,55-,56-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1",CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O)OCCCCCCCCCC,BPSMYQFMCXXNPC-MFCPCZTFSA-N,10,15.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
6912921,"3-[(2Z)-2-[(E)-4-(1,3-Dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid",531.6,C26H33N3O7S,"InChI=1S/C26H33N3O7S/c1-3-5-16-28-24(30)20(25(31)29(26(28)32)17-6-4-2)12-7-10-15-23-27(18-11-19-37(33,34)35)21-13-8-9-14-22(21)36-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,33,34,35)/b10-7+,23-15-",CCCCN1C(=O)C(=C/C=C/C=C\\2/N(C3=CC=CC=C3O2)CCCS(=O)(=O)O)C(=O)N(C1=O)CCCC,RDVIJNOIOXOKFE-DXDRQYPZSA-N,1,4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
6913065,"3-[Dimethyl-[3-[4-[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium",763,C49H58N6O2,"InChI=1S/C49H58N6O2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4",CN\\1C2=CC=CC=C2O/C1=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]5=CC=C(C6=CC=CC=C65)/C=C\\7/N(C8=CC=CC=C8O7)C,HVBLAWIIVRQTOV-UHFFFAOYSA-N,0,9.3,1,NA,NA,1,NA,NA,NA,NA,74,NA,NA,74,NA,NA,NA,NA,2,2
6913121,Yo-Pro-1(2+),375.5,C24H29N3O,"InChI=1S/C24H29N3O/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2",CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C,DWBLAOWJYNNBQB-UHFFFAOYSA-N,3,4.6,2,NA,1,3,NA,7,NA,NA,138,NA,69,207,NA,482,NA,NA,4,13
6913176,"N-Tert-butyl-1-(2,4-disulfophenyl)methanimine oxide",337.4,C11H15NO7S2,"InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/b12-7-",CC(C)(C)/[N+](=C/C1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)/[O-],OVTCHWSLKGENKP-GHXNOFRVSA-N,6,-0.6,1,1,NA,1,NA,4,NA,NA,70,70,NA,70,NA,280,NA,NA,4,7
6913185,"1H-Indole-2-carboxylic acid, 4,6-dichloro-3-((2-oxo-1-phenyl-3-pyrrolidinylidene)methyl)-, (E)-",401.2,C20H14Cl2N2O3,"InChI=1S/C20H14Cl2N2O3/c21-12-9-15(22)17-14(18(20(26)27)23-16(17)10-12)8-11-6-7-24(19(11)25)13-4-2-1-3-5-13/h1-5,8-10,23H,6-7H2,(H,26,27)/b11-8+",C\\1CN(C(=O)/C1=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)C4=CC=CC=C4,VDIRQCDDCGAGET-DHZHZOJOSA-N,7,4.7,1,NA,1,NA,NA,1,NA,NA,100,NA,100,NA,NA,100,NA,NA,3,3
6913617,Rp-8-Br-Pet-cgmp(S),540.3,C18H15BrN5O6PS,"InChI=1S/C18H15BrN5O6PS/c19-17-21-11-14(24(17)16-12(25)13-10(29-16)7-28-31(27,32)30-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,32)/t10-,12-,13-,16-,31?/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N5C=C(NC5=N4)C6=CC=CC=C6)N=C3Br)O)OP(=S)(O1)O,DBYADRPTMRXVDJ-QJYCJHSLSA-N,4,1.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
6913960,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](/C(=C/C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-DAVBMLTBSA-N,0,-3.9,276,395,6,105,1,137,21,6,10947,15668,239,4185,40,5434,837,239,8,947
6913971,"(2S,4E)-4-[2-[(2S)-2-Carboxypyrrolidin-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid",309.29,C14H17N2O6,"InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p+1/t10-,11-/m0/s1",C1C[C@H]([N+](=C/C=C/2\\C[C@H](NC(=C2)C(=O)O)C(=O)O)C1)C(=O)O,RJIIQBYZGJSODH-QWRGUYRKSA-O,0,-0.3,3,NA,NA,NA,NA,1,NA,NA,239,NA,NA,NA,NA,80,NA,NA,2,4
6913994,Fostriecin,430.4,C19H27O9P,"InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1",C[C@@](/C=C/[C@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\\C=C/C=C/CO)O)OP(=O)(O)O)O,ZMQRJWIYMXZORG-DSWNLJKISA-N,11,-0.5,3,NA,NA,1,NA,1,NA,NA,220,NA,NA,73,NA,73,NA,NA,3,5
6913996,"3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R,19R)-2,7,18-Tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide",932.2,C48H73N11O8,"InChI=1S/C48H73N11O8/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67)/b30-19?,39-24?,42-25-/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+/m1/s1",C/C/1=C/2\\[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)N2)CCC(=O)N)(C)CC(=O)N,YWEKGBYEWARIKA-DDLLGDIVSA-N,0,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6914273,Dantrolene,314.25,C14H10N4O5,"InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+",C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-],OZOMQRBLCMDCEG-VIZOYTHASA-N,15,1.7,42,6,2,20,1,49,9,2,2226,318,106,1060,62,2597,552,106,8,131
6914282,"(6S,7R)-3-(Carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",424.4,C16H16N4O8S,"InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14+/m1/s1",CO/N=C(\\C1=CC=CO1)/C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,JFPVXVDWJQMJEE-FNJDJUNISA-N,8,-0.2,1,1,NA,NA,NA,2,1,NA,49,49,NA,NA,NA,98,49,NA,4,5
6914301,(2R)-2-[(S)-[2-[Dideuterio(fluoranyl)methoxy]phenoxy]-phenylmethyl]morpholine,318.4,C18H20FNO3,"InChI=1S/C18H20FNO3/c19-13-22-15-8-4-5-9-16(15)23-18(14-6-2-1-3-7-14)17-12-20-10-11-21-17/h1-9,17-18,20H,10-13H2/t17-,18+/m1/s1/i13D2,19-1",[2H]C([2H])(OC1=CC=CC=C1O[C@H]([C@H]2CNCCO2)C3=CC=CC=C3)[18F],ZULICMXFAGJRTG-GJHMAYCFSA-N,5,3.1,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
6914512,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-RQJMMSBLSA-N,0,-3.9,276,395,6,105,1,137,21,6,10952,15675,238,4167,40,5436,833,238,8,947
6914513,[18F]-Spa-RQ,449.4,C21H22F4N6O,"InChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2/t17-,19-/m0/s1/i22-1",C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)NCC3=C(C=CC(=C3)N4C(=NN=N4)C(F)(F)F)OC[18F],KSKJMSAKVZSMMV-LBXDGNDASA-N,9,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
6914595,"(3,4-Dihydroxy-2-nitrophenyl)(phenyl)methanone",259.209,C13H9NO5,"InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H",C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)O)O)[N+](=O)[O-],ICLKAUQIPVFHOI-UHFFFAOYSA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
6914636,"[[(2R,3R,4S,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15+,16+,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-FXQJDNFMSA-N,9,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
6914657,Daporinad,391.5,C24H29N3O2,"InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+",C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)C(=O)C3=CC=CC=C3,KPBNHDGDUADAGP-VAWYXSNFSA-N,12,3.7,3,2,NA,2,NA,8,NA,NA,197,131,NA,131,NA,526,NA,NA,4,15
6915732,D-Allosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5+,6?/m1/s1",C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)N)O)O)O,MSWZFWKMSRAUBD-RSVSWTKNSA-N,4,-2.8,7,1,NA,1,NA,3,NA,NA,480,69,NA,69,NA,206,NA,NA,4,12
6915738,Zongorine,357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-SQQOAYDSSA-N,5,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
6915833,(-)-Nyasol,252.31,C17H16O2,"InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1",C=C[C@H](/C=C\\C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,VEAUNWQYYMXIRB-JHAQOBCDSA-N,7,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
6915837,Z-Phe-DL-Ala-fluoromethylketone,386.4,C21H23FN2O4,"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15?,18-/m0/s1",CC(C(=O)CF)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,ASXVEBPEZMSPHB-PKHIMPSTSA-N,7,3.3,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
6915944,Cefdinir,395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1",C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-GHXIOONMSA-N,14,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
6915984,"[(2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16R,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25?,26-,27+,28-,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@H](C34[C@H]1[C@H]([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-JBUFFSQVSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
6916257,"(1S,9S,10R)-17-Azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol",243.34,C16H21NO,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15-,16-/m0/s1",C1CC[C@]23CCN[C@H]([C@@H]2C1)CC4=C3C=C(C=C4)O,IYNWSQDZXMGGGI-BPUTZDHNSA-N,3,2.6,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,245,NA,163,82,NA,3,6
6917075,Nifene F-18,193.21,C10H11FN2O,"InChI=1S/C10H11FN2O/c11-10-9(4-2-6-13-10)14-7-8-3-1-5-12-8/h1-4,6,8,12H,5,7H2/t8-/m0/s1/i11-1",C1C=C[C@H](N1)COC2=C(N=CC=C2)[18F],GHHQHFNDKOQCRS-IZFLLFDKSA-N,6,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
6917653,"17-N,N-Diethylcarbamoyl-4-methyl-4-azaandrostane-3-one",388.6,C24H40N2O2,"InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1",CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)N4C)C)C,GNWBLLYJQXKPIP-ZOGIJGBBSA-N,10,4.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
6917695,Therarubicin,627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21?,22-,31+,32-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)OC6CCCCO6,KMSKQZKKOZQFFG-NCXNULAVSA-N,7,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
6917698,Prepulsid,465.9,C23H29ClFN3O4,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1",CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,DCSUBABJRXZOMT-IRLDBZIGSA-N,15,3.4,2,1,NA,22,3,NA,6,1,108,54,NA,1192,163,NA,325,54,6,35
6917700,"(1R,9R,10S)-6-Chloro-12-methyl-2-oxa-12,15-diazatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one",292.76,C15H17ClN2O2,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m0/s1",CN1CC[C@@]23[C@H](C1)[C@@H](CC(=O)N2)C4=C(O3)C=CC(=C4)Cl,MJRPHRMGEKCADU-JVLSTEMRSA-N,4,1.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
6917707,Dadle,569.6,C29H39N5O7,"InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1",C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,ZHUJMSMQIPIPTF-IBURTVSXSA-N,9,-1.9,2,1,NA,9,NA,5,1,NA,124,62,NA,558,NA,310,62,NA,5,18
6917738,Orungal,705.6,C35H38Cl2N8O4,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1",CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@@H]5CO[C@@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,VHVPQPYKVGDNFY-AVQIMAJZSA-N,12,5.7,1,NA,NA,1,NA,1,NA,NA,43,NA,NA,43,NA,43,NA,NA,3,3
6917765,"(4Ar,8aR)-7-(methylsulfanylmethyl)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline",279.4,C15H25N3S,"InChI=1S/C15H25N3S/c1-3-4-18-9-11(10-19-2)5-12-6-14-13(7-15(12)18)8-16-17-14/h8,11-12,15H,3-7,9-10H2,1-2H3,(H,16,17)/t11?,12-,15-/m1/s1",CCCN1CC(C[C@H]2[C@H]1CC3=C(C2)NN=C3)CSC,ASXNINCAPWBRJS-AADWAWOOSA-N,1,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
6917779,Levomilnacipran,246.35,C15H22N2O,"InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m0/s1",CCN(CC)C(=O)[C@]1(C[C@H]1CN)C2=CC=CC=C2,GJJFMKBJSRMPLA-DZGCQCFKSA-N,13,1.4,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
6917781,"(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'S,4R,4As,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-FCXWGWLASA-N,10,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
6917793,Montirelin,408.5,C17H24N6O4S,"InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1",C[C@@H]1C(=O)N[C@@H](CS1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N,RSHMQGIMHQPMEB-IXOXFDKPSA-N,6,-1.7,1,1,NA,1,NA,2,NA,NA,78,78,NA,78,NA,157,NA,NA,4,5
6917817,"N-[(1S,2S)-2-Phenylcyclopentyl]-1-azacyclotridecen-2-amine",340.5,C23H36N2,"InChI=1S/C23H36N2/c1-2-4-6-11-18-23(24-19-12-7-5-3-1)25-22-17-13-16-21(22)20-14-9-8-10-15-20/h8-10,14-15,21-22H,1-7,11-13,16-19H2,(H,24,25)/t21-,22-/m0/s1",C1CCCCCC(=NCCCCC1)N[C@H]2CCC[C@H]2C3=CC=CC=C3,RTRIXVOSRYRSBP-VXKWHMMOSA-N,7,6.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
6917864,Artesunate,384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-AHIGJZGOSA-N,15,2.5,2,2,NA,1,NA,6,NA,NA,98,98,NA,49,NA,295,NA,NA,4,11
6917894,Dalargin,725.8,C35H51N9O8,"InChI=1S/C35H51N9O8/c1-20(2)16-27(32(49)43-26(34(51)52)10-7-15-39-35(37)38)44-33(50)28(18-22-8-5-4-6-9-22)42-29(46)19-40-30(47)21(3)41-31(48)25(36)17-23-11-13-24(45)14-12-23/h4-6,8-9,11-14,20-21,25-28,45H,7,10,15-19,36H2,1-3H3,(H,40,47)(H,41,48)(H,42,46)(H,43,49)(H,44,50)(H,51,52)(H4,37,38,39)/t21-,25+,26+,27+,28+/m1/s1",C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,GDPHPXYFLPDZGH-XBTMSFKCSA-N,7,-2.5,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,NA,NA,NA,2,2
6917907,Leptomycin B,540.7,C33H48O6,"InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1",CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C,YACHGFWEQXFSBS-XYERBDPFSA-N,11,7.9,NA,NA,5,2,NA,16,NA,NA,NA,NA,304,122,NA,973,NA,NA,3,23
6917929,Ginkgolid B,424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-NNGCZKEZSA-N,7,-0.4,17,8,NA,10,NA,14,1,1,1068,502,NA,628,NA,879,63,63,6,51
6917949,"N-[(1R,4S,7R,11S,14S,17S,20R,24S)-2,4,12,15,17,25-Hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide",1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37+,38-,39-,40+,51?/m0/s1",C[C@H]1C(=O)N([C@@H]2CSC([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-MADNPERPSA-N,7,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
6917951,Beraprost,398.5,C24H30O5,"InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1",CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCC(=O)O)O)O,CTPOHARTNNSRSR-APJZLKAGSA-N,10,3.2,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
6917970,l-Stepholidine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1",COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O,JKPISQIIWUONPB-HNNXBMFYSA-N,10,2.6,2,NA,NA,6,NA,2,NA,NA,146,NA,NA,438,NA,146,NA,NA,3,10
6917976,Ginsenoside Rb2,1079.3,C53H90O22,"InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-69-45-41(65)34(58)26(57)21-68-45)24-11-16-52(7)33(24)25(56)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)36(60)28(20-55)71-48)74-46-42(66)38(62)35(59)27(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C,NODILNFGTFIURN-GZPRDHCNSA-N,11,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6918103,Ebiratide,996.2,C48H73N11O10S,"InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)/t36-,37+,38-,39-,40-,41-/m0/s1",CS(=O)(=O)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCCCCCCCCN)N,CLFHFIGNDKHDPG-MPJXNKHJSA-N,5,-1.4,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
6918114,11-Oxo-beta-boswellic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23?,24?,26-,27+,28-,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C,YIMHGPSYDOGBPI-IQQSWPBXSA-N,4,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
6918115,Acetyl-11-keto-beta-boswellic acid,512.7,C32H48O5,"InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25?,26?,28-,29+,30-,31-,32-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)C2[C@H]1C)C)C,HMMGKOVEOFBCAU-XUEZKKGGSA-N,4,7.2,3,NA,NA,NA,NA,3,NA,NA,211,NA,NA,NA,NA,211,NA,NA,2,6
6918130,Fosteabine,575.7,C27H50N3O8P,"InChI=1S/C27H50N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36-39(34,35)37-21-22-24(31)25(32)26(38-22)30-19-18-23(28)29-27(30)33/h18-19,22,24-26,31-32H,2-17,20-21H2,1H3,(H,34,35)(H2,28,29,33)/t22-,24-,25+,26-/m1/s1",CCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O,YJTVZHOYBAOUTO-URBBEOKESA-N,5,5.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
6918140,Treprostinil,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1",CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)OCC(=O)O)O)O,PAJMKGZZBBTTOY-ZFORQUDYSA-N,13,4.5,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
6918141,Eldecalcitol,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-AYIMTCTASA-N,10,4.3,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
6918154,Zatosetron,348.9,C19H25ClN2O2,"InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13?,14-,15+",CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C,SPKBYQZELVEOLL-GOOCMWNKSA-N,8,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
6918173,Icatibant,1304.5,C59H89N19O13S,"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-",C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,QURWXBZNHXJZBE-SKXRKSCCSA-N,13,-6.4,9,NA,NA,NA,NA,2,NA,NA,486,NA,NA,NA,NA,108,NA,NA,2,11
6918186,"Benzamide, 2-(cyclopropylmethoxy)-N-(((8-methyl-8-azabicyclo(3.2.1)oct-3-yl)amino)carbonyl)-, endo-",357.4,C20H27N3O3,"InChI=1S/C20H27N3O3/c1-23-15-8-9-16(23)11-14(10-15)21-20(25)22-19(24)17-4-2-3-5-18(17)26-12-13-6-7-13/h2-5,13-16H,6-12H2,1H3,(H2,21,22,24,25)/t14?,15-,16+",CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)NC(=O)C3=CC=CC=C3OCC4CC4,VFRIHPWRNNTKEX-MQVJKMGUSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
6918191,Rivizor,324.77,C16H13ClN6,"InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1",CN1C2=C(C=CC(=C2)[C@H](C3=CC=C(C=C3)Cl)N4C=NC=N4)N=N1,XLMPPFTZALNBFS-INIZCTEOSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
6918248,Flibanserin,390.4,C20H21F3N4O,"InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)",C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F,PPRRDFIXUUSXRA-UHFFFAOYSA-N,14,3.3,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,207,NA,NA,NA,NA,1,3
6918284,Labradimil,1098.3,C49H75N15O12S,"InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30+,33-,34-,35-,36-,37-,38-,39-/m0/s1",COC1=CC=C(C=C1)C[C@@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)N)O,IDXCXSCCZNCXCL-XMADEQCMSA-N,10,-5.8,2,NA,1,1,NA,3,NA,NA,146,NA,73,73,NA,218,NA,NA,4,7
6918285,"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-4-[[(3S)-3-hydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",1174.3,C60H87NO22,"InChI=1S/C60H87NO22/c1-34-20-16-13-11-9-7-5-6-8-10-12-14-19-23-42(81-59-55(74)51(53(72)37(4)80-59)61-32-46(68)54(73)56-47(69)33-78-58(82-56)38-21-17-15-18-22-38)29-48-50(57(75)76)45(67)31-60(77,83-48)30-41(64)27-44(66)43(65)25-24-39(62)26-40(63)28-49(70)79-36(3)35(2)52(34)71/h5-23,34-37,39-45,47-48,50-56,58-59,61-67,69,71-74,77H,24-33H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,23-19+/t34-,35-,36-,37+,39+,40+,41-,42-,43+,44+,45-,47+,48-,50+,51-,52+,53+,54+,55-,56+,58?,59-,60+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)NCC(=O)[C@H]([C@H]4[C@@H](COC(O4)C5=CC=CC=C5)O)O)O,YYVJNIYMABZJJH-TWBGZASRSA-N,3,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
6918289,Temsirolimus,1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-FUXHJELOSA-N,15,5.6,6,NA,4,7,NA,12,1,NA,324,NA,216,378,NA,648,54,NA,5,30
6918292,3beta-(4-Fluorophenyl)tropane-2beta-carboxylic acid methyl ester,277.33,C16H20FNO2,"InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12?,13-,14?,15+/m1/s1",CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)F)C(=O)OC,QUSLQENMLDRCTO-JYVUQVBGSA-N,5,2.7,NA,NA,1,2,NA,1,1,NA,NA,NA,85,169,NA,85,85,NA,4,5
6918293,Valrocemide,200.28,C10H20N2O2,"InChI=1S/C10H20N2O2/c1-3-5-8(6-4-2)10(14)12-7-9(11)13/h8H,3-7H2,1-2H3,(H2,11,13)(H,12,14)",CCCC(CCC)C(=O)NCC(=O)N,RALGCAOVRLYSMA-UHFFFAOYSA-N,7,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
6918296,Dutasteride,528.5,C27H30F6N2O2,"InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=CC(=C4)C(F)(F)F)C(F)(F)F)CC[C@@H]5[C@@]3(C=CC(=O)N5)C,JWJOTENAMICLJG-QWBYCMEYSA-N,14,5.4,NA,3,NA,4,NA,1,2,NA,NA,171,NA,228,NA,57,114,NA,4,10
6918297,Examorelin,887,C47H58N12O6,"InChI=1S/C47H58N12O6/c1-27-34(33-15-7-9-17-37(33)54-27)23-41(58-44(62)35(49)22-31-25-51-26-53-31)45(63)55-28(2)43(61)57-40(21-30-24-52-36-16-8-6-14-32(30)36)47(65)59-39(20-29-12-4-3-5-13-29)46(64)56-38(42(50)60)18-10-11-19-48/h3-9,12-17,24-26,28,35,38-41,52,54H,10-11,18-23,48-49H2,1-2H3,(H2,50,60)(H,51,53)(H,55,63)(H,56,64)(H,57,61)(H,58,62)(H,59,65)/t28-,35-,38-,39+,40-,41+/m0/s1",CC1=C(C2=CC=CC=C2N1)C[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CN=CN6)N,RVWNMGKSNGWLOL-GIIHNPQRSA-N,8,2.3,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,NA,NA,NA,NA,NA,1,2
6918305,Ganaxolone,332.5,C22H36O2,"InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16-,17+,18-,19-,20+,21-,22+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C,PGTVWKLGGCQMBR-FLBATMFCSA-N,12,5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,1,3
6918314,Vilazodone,441.5,C26H27N5O2,"InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)",C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N,SGEGOXDYSFKCPT-UHFFFAOYSA-N,16,4,3,1,NA,3,NA,1,2,NA,200,67,NA,200,NA,67,134,NA,5,10
6918386,Cvt-313,400.5,C20H28N6O3,"InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)",CC(C)N1C=NC2=C(N=C(N=C21)N(CCO)CCO)NCC3=CC=C(C=C3)OC,NQVIIUBWMBHLOZ-UHFFFAOYSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6918388,Sarizotan,348.4,C22H21FN2O,"InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2/t21-/m1/s1",C1CC2=CC=CC=C2O[C@H]1CNCC3=CC(=CN=C3)C4=CC=C(C=C4)F,HKFMQJUJWSFOLY-OAQYLSRUSA-N,9,4.1,NA,NA,NA,20,1,3,10,NA,NA,NA,NA,1532,77,230,766,NA,4,34
6918391,beta-Elemene,204.35,C15H24,"InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1",CC(=C)[C@@H]1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C,OPFTUNCRGUEPRZ-QLFBSQMISA-N,11,6.1,4,1,NA,1,NA,1,NA,NA,256,64,NA,64,NA,64,NA,NA,4,7
6918403,"4-[4-[[(1R)-1-Phenylethyl]amino]-7H-pyrrolo[4,5-e]pyrimidin-6-yl]phenol",330.4,C20H18N4O,"InChI=1S/C20H18N4O/c1-13(14-5-3-2-4-6-14)23-19-17-11-18(24-20(17)22-12-21-19)15-7-9-16(25)10-8-15/h2-13,25H,1H3,(H2,21,22,23,24)/t13-/m1/s1",C[C@H](C1=CC=CC=C1)NC2=NC=NC3=C2C=C(N3)C4=CC=C(C=C4)O,XRYJULCDUUATMC-CYBMUJFWSA-N,10,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
6918409,1-(2-(4-Hydroxyphenoxy)ethyl)-4-((4-methylphenyl)methyl)-4-piperidinol,341.4,C21H27NO3,"InChI=1S/C21H27NO3/c1-17-2-4-18(5-3-17)16-21(24)10-12-22(13-11-21)14-15-25-20-8-6-19(23)7-9-20/h2-9,23-24H,10-16H2,1H3",CC1=CC=C(C=C1)CC2(CCN(CC2)CCOC3=CC=C(C=C3)O)O,VKMFDKYCIKEDMR-UHFFFAOYSA-N,7,3.6,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,2,3
6918445,"[(1S,2R,3S,5S,6R,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19+,20+,21-,22-,23-/m1/s1",C[C@]12C[C@@]3([C@H]4C[C@@]1([C@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-FKEKGYQQSA-N,5,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
6918446,Nps-2143,408.9,C24H25ClN2O2,"InChI=1S/C24H25ClN2O2/c1-24(2,13-17-10-11-18-6-3-4-7-19(18)12-17)27-15-20(28)16-29-23-9-5-8-22(25)21(23)14-26/h3-12,20,27-28H,13,15-16H2,1-2H3/t20-/m1/s1",CC(C)(CC1=CC2=CC=CC=C2C=C1)NC[C@H](COC3=C(C(=CC=C3)Cl)C#N)O,PZUJQWHTIRWCID-HXUWFJFHSA-N,11,5,11,NA,NA,NA,NA,1,NA,NA,776,NA,NA,NA,NA,71,NA,NA,2,12
6918447,Lergotrile,299.8,C17H18ClN3,"InChI=1S/C17H18ClN3/c1-21-9-10(5-6-19)7-12-11-3-2-4-14-16(11)13(8-15(12)21)17(18)20-14/h2-4,10,12,15,20H,5,7-9H2,1H3/t10-,12-,15-/m1/s1",CN1C[C@@H](C[C@H]2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)CC#N,JKAHWGPTNVUTNB-IXPVHAAZSA-N,6,3.3,NA,NA,NA,14,2,NA,14,NA,NA,NA,NA,1018,145,NA,1018,NA,3,30
6918451,"3-(5-Methylisoxazol-3-yl)-6-[(1-methyl-1H-1,2,3-triazol-4-yl)methoxy][1,2,4]triazolo[3,4-a]phthalazine",362.3,C17H14N8O2,"InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3",CC1=CC(=NO1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCC5=CN(N=N5)C,NZMJFRXKGUCYNP-UHFFFAOYSA-N,8,1.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
6918454,"2-(2-Chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide",478.7,C17H14ClF2IN2O2,"InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)",C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl,GFMMXOIFOQCCGU-UHFFFAOYSA-N,11,5.6,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
6918456,Prasugrel,373.4,C20H20FNO3S,"InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3",CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)C4CC4,DTGLZDAWLRGWQN-UHFFFAOYSA-N,14,3.6,3,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,51,NA,NA,2,4
6918457,Laulimalide,514.6,C30H42O7,"InChI=1S/C30H42O7/c1-19-12-13-34-23(15-19)10-11-25(31)27-18-28-30(37-28)26(32)17-21(3)14-20(2)16-24-8-4-6-22(35-24)7-5-9-29(33)36-27/h4-6,9-12,20,22-28,30-32H,3,7-8,13-18H2,1-2H3/b9-5-,11-10+/t20-,22-,23+,24-,25-,26-,27-,28-,30-/m0/s1",C[C@@H]1C[C@@H]2CC=C[C@H](O2)C/C=C\\C(=O)O[C@@H](C[C@H]3[C@@H](O3)[C@H](CC(=C)C1)O)[C@H](/C=C/[C@@H]4CC(=CCO4)C)O,MSBQEQDLFWWWMV-XZZGLLCESA-N,8,3.2,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,151,NA,NA,2,3
6918462,Retapamulin,517.799,C30H47NO4S,"InChI=1S/C30H47NO4S/c1-7-28(4)16-24(35-25(33)17-36-22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22?,24-,26+,27+,28-,29+,30+/m1/s1",C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4C[C@H]5CC[C@@H](C4)N5C)C,STZYTFJPGGDRJD-FJJJPKKESA-N,14,6.1,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
6918468,"(2S)-2-Acetamido-N-[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide",896.1,C47H65N11O7,"InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,28,31,35-40,52H,3,6-7,10-12,15-16,19-27H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36-,37-,38+,39-,40-/m0/s1",CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]2CCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H]3CCCN3C2=O)CC4CCCCC4)CC5=CNC6=CC=CC=C65)CCCN=C(N)N,YOKBGCTZYPOSQM-HPSWDUTRSA-N,8,3.3,1,NA,1,NA,NA,1,NA,NA,75,NA,75,NA,NA,75,NA,NA,3,3
6918474,Carisbamate,215.63,C9H10ClNO3,"InChI=1S/C9H10ClNO3/c10-7-4-2-1-3-6(7)8(12)5-14-9(11)13/h1-4,8,12H,5H2,(H2,11,13)/t8-/m1/s1",C1=CC=C(C(=C1)[C@@H](COC(=O)N)O)Cl,OLBWFRRUHYQABZ-MRVPVSSYSA-N,9,1,NA,1,NA,NA,NA,2,NA,NA,NA,74,NA,NA,NA,147,NA,NA,2,3
6918483,Artenimol,284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14-,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-HVDUHBCDSA-N,13,2.5,4,NA,2,1,NA,7,NA,NA,219,NA,109,55,NA,383,NA,NA,4,14
6918488,Unii-U3H7grq1AT,357.5,C21H35N5,"InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2/t18-,19-,20-,21-/m1/s1",C1CC[C@@H]2[C@@H](C1)NCCN[C@@H]3CCCC[C@H]3NCC4=CC=CC(=N4)CN2,MTQZSJFDXWEENV-XRXFAXGQSA-N,2,1.2,NA,NA,NA,2,NA,3,NA,NA,NA,NA,NA,151,NA,227,NA,NA,2,5
6918493,Ambrisentan,378.4,C22H22N2O4,"InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1",CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C,OUJTZYPIHDYQMC-LJQANCHMSA-N,14,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,1,1
6918505,"(6AR,10AR)-3-(1,1-Dimethylbutyl)-6A,7,10,10A-tetrahydro-6,6,9-trimethyl-6H-dibenzo[B,D]pyran",312.5,C22H32O,"InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1",CCCC(C)(C)C1=CC2=C(C=C1)[C@@H]3CC(=CC[C@H]3C(O2)(C)C)C,YSBFLLZNALVODA-RBUKOAKNSA-N,9,6.4,11,1,NA,2,NA,10,NA,NA,716,65,NA,130,NA,651,NA,NA,4,24
6918506,Peloruside A,548.7,C27H48O11,"InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m0/s1",CC[C@H](CO)/C=C(/C)\\[C@H]1C[C@@H](C[C@H](C([C@]2([C@H]([C@H](C[C@H](O2)C[C@@H]([C@H](C(=O)O1)O)OC)OC)O)O)(C)C)O)OC,NETARJWZTMGMRM-JRTPPQMASA-N,4,0.8,1,NA,NA,NA,NA,4,NA,NA,76,NA,NA,NA,NA,303,NA,NA,2,5
6918509,Olcegepant,869.6,C38H47Br2N9O5,"InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1",C1CN(CCC1N2CC3=CC=CC=C3NC2=O)C(=O)N[C@H](CC4=CC(=C(C(=C4)Br)O)Br)C(=O)N[C@@H](CCCCN)C(=O)N5CCN(CC5)C6=CC=NC=C6,ITIXDWVDFFXNEG-JHOUSYSJSA-N,12,3.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
6918513,"2-(2-Ethyl-5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine",246.35,C15H22N2O,"InChI=1S/C15H22N2O/c1-5-14-12(8-9-17(2)3)13-10-11(18-4)6-7-15(13)16-14/h6-7,10,16H,5,8-9H2,1-4H3",CCC1=C(C2=C(N1)C=CC(=C2)OC)CCN(C)C,ZEYRDXUWJDGTLD-UHFFFAOYSA-N,9,3.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
6918515,"1H-Indole-3-ethanamine, 5-methoxy-N,N-dimethyl-2-phenyl-",294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-21(2)12-11-16-17-13-15(22-3)9-10-18(17)20-19(16)14-7-5-4-6-8-14/h4-10,13,20H,11-12H2,1-3H3",CN(C)CCC1=C(NC2=C1C=C(C=C2)OC)C3=CC=CC=C3,VSGPGYWZVPDDSK-UHFFFAOYSA-N,7,4,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,NA,NA,2,2
6918525,Pardoprunox,233.27,C12H15N3O2,"InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)",CN1CCN(CC1)C2=CC=CC3=C2OC(=O)N3,YVPUUUDAZYFFQT-UHFFFAOYSA-N,9,1.1,NA,NA,NA,15,NA,1,3,NA,NA,NA,NA,1240,NA,83,248,NA,3,19
6918532,Nitroparacetamol,282.25,C12H14N2O6,"InChI=1S/C12H14N2O6/c1-9(15)13-10-4-6-11(7-5-10)20-12(16)3-2-8-19-14(17)18/h4-7H,2-3,8H2,1H3,(H,13,15)",CC(=O)NC1=CC=C(C=C1)OC(=O)CCCO[N+](=O)[O-],XTMOQAKCOFLCRZ-UHFFFAOYSA-N,7,0.9,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
6918537,Vildagliptin,303.4,C17H25N3O2,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1",C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,SYOKIDBDQMKNDQ-XWTIBIIYSA-N,15,0.9,9,5,1,5,NA,4,1,NA,502,279,56,279,NA,223,56,NA,6,25
6918542,"2-[1-(Benzenesulfonyl)-5-methoxyindol-3-yl]-N,N-dimethylethanamine",358.5,C19H22N2O3S,"InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3",CN(C)CCC1=CN(C2=C1C=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3,AIJIQCBYMBZLJD-UHFFFAOYSA-N,7,3.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
6918554,Indacaterol,392.5,C24H28N2O3,"InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1",CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC,QZZUEBNBZAPZLX-QFIPXVFZSA-N,14,3.3,1,NA,NA,NA,NA,1,NA,NA,61,NA,NA,NA,NA,61,NA,NA,2,2
6918558,Fesoterodine,411.6,C26H37NO3,"InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1",CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,DCCSDBARQIPTGU-HSZRJFAPSA-N,14,5.5,2,12,NA,3,NA,NA,NA,NA,130,780,NA,195,NA,NA,NA,NA,3,17
6918583,"3-[3-Tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole",368.4,C17H20N8O2,"InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3",CC1=CC(=NO1)C2=NN=CC3=C(C(=NN32)OCC4=NC=NN4C)C(C)(C)C,QYSYOGCIDRANAR-UHFFFAOYSA-N,8,1.5,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
6918585,Sugammadex,2002.2,C72H112O48S8,"InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,",C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O,WHRODDIHRRDWEW-VTHZAVIASA-N,9,-10.5,1,1,1,2,NA,5,NA,NA,56,56,56,113,NA,282,NA,NA,5,10
6918612,Anisodamine,305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16-/m0/s1",CN1[C@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-RBZJEDDUSA-N,11,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
6918615,Fluorofelbamate,256.23,C11H13FN2O4,"InChI=1S/C11H13FN2O4/c12-11(6-17-9(13)15,7-18-10(14)16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,15)(H2,14,16)",C1=CC=C(C=C1)C(COC(=O)N)(COC(=O)N)F,ZCDHNOUTBZTCLP-UHFFFAOYSA-N,5,0.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,1,2
6918633,"3-(2-Hydroxyethylsulfanyl)-6,6-dimethyl-1-(1,3-thiazol-2-yl)-5,7-dihydro-2-benzothiophen-4-one",339.5,C15H17NO2S3,"InChI=1S/C15H17NO2S3/c1-15(2)7-9-11(10(18)8-15)14(20-6-4-17)21-12(9)13-16-3-5-19-13/h3,5,17H,4,6-8H2,1-2H3",CC1(CC2=C(SC(=C2C(=O)C1)SCCO)C3=NC=CS3)C,QILRYFCEXLFIDS-UHFFFAOYSA-N,9,3.4,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
6918635,"[4-[(1S)-1-(Methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate",373.4,C19H23N3O5,"InChI=1S/C19H23N3O5/c1-20-18(12-13-26-16-10-6-15(7-11-16)22(24)25)14-4-8-17(9-5-14)27-19(23)21(2)3/h4-11,18,20H,12-13H2,1-3H3/t18-/m0/s1",CN[C@@H](CCOC1=CC=C(C=C1)[N+](=O)[O-])C2=CC=C(C=C2)OC(=O)N(C)C,BGGBDKDNDXWHQP-SFHVURJKSA-N,7,2.9,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
6918638,Belinostat,318.3,C15H14N2O4S,"InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+",C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO,NCNRHFGMJRPRSK-MDZDMXLPSA-N,14,1.7,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
6918649,"N-(3,5-Dichloro-2-methoxyphenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide",446.3,C18H21Cl2N3O4S,"InChI=1S/C18H21Cl2N3O4S/c1-26-17-4-3-13(11-16(17)23-7-5-21-6-8-23)28(24,25)22-15-10-12(19)9-14(20)18(15)27-2/h3-4,9-11,21-22H,5-8H2,1-2H3",COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Cl)Cl)OC)N3CCNCC3,ATKZKAYWARYLBW-UHFFFAOYSA-N,9,3.1,5,1,1,NA,NA,1,NA,NA,386,77,77,NA,NA,77,NA,NA,4,8
6918670,Ingenol mebutate,430.5,C25H34O6,"InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1",C/C=C(/C)\\C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@H]4[C@H](C4(C)C)C[C@H]3C)CO)O)O)C,VDJHFHXMUKFKET-WDUFCVPESA-N,14,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
6918682,3-Benzenesulfonyl-7-(4-methyl-piperazin-1-yl)-1H-indole,355.5,C19H21N3O2S,"InChI=1S/C19H21N3O2S/c1-21-10-12-22(13-11-21)17-9-5-8-16-18(14-20-19(16)17)25(23,24)15-6-3-2-4-7-15/h2-9,14,20H,10-13H2,1H3",CN1CCN(CC1)C2=CC=CC3=C2NC=C3S(=O)(=O)C4=CC=CC=C4,AOPYPEADLGTXRA-UHFFFAOYSA-N,10,2.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
6918732,"(2S,3R,4S)-4-Hydroxyisoleucine",147.17,C6H13NO3,"InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1",C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N,OSCCDBFHNMXNME-YUPRTTJUSA-N,5,-2.8,1,1,NA,1,NA,NA,NA,NA,82,82,NA,82,NA,NA,NA,NA,3,3
6918740,"5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid",728.7,C34H44N6O12,"InChI=1S/C34H44N6O12/c1-16(2)10-24(39-29(44)25(17(3)4)40-27(42)22(35)15-36-31(46)34(51)52)28(43)38-23(11-18-8-6-5-7-9-18)26(41)30(45)37-21-13-19(32(47)48)12-20(14-21)33(49)50/h5-9,12-14,16-17,22-26,41H,10-11,15,35H2,1-4H3,(H,36,46)(H,37,45)(H,38,43)(H,39,44)(H,40,42)(H,47,48)(H,49,50)(H,51,52)/t22-,23-,24-,25-,26+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)C(=O)O)N,WZJHGCSWOYSTGN-WBAQKLHDSA-N,6,-1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
6918763,Multiflorine,246.35,C15H22N2O,"InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1",C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4,HQSKZPOVBDNEGN-NZBPQXDJSA-N,6,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
6918774,Corosolic acid,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O,HFGSQOYIOKBQOW-ZSDYHTTISA-N,7,6.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,68,68,NA,2,2
6918784,"3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid",708.8,C33H44N10O8,"InChI=1S/C33H44N10O8/c1-17(2)13-24(38-30(47)25(18(3)4)39-28(45)22(34)16-35-32(49)27-40-42-43-41-27)29(46)37-23(14-19-9-6-5-7-10-19)26(44)31(48)36-21-12-8-11-20(15-21)33(50)51/h5-12,15,17-18,22-26,44H,13-14,16,34H2,1-4H3,(H,35,49)(H,36,48)(H,37,46)(H,38,47)(H,39,45)(H,50,51)(H,40,41,42,43)/t22-,23-,24-,25-,26+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC=CC(=C2)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)C3=NNN=N3)N,FOEYBHHGUJYFBZ-WBAQKLHDSA-N,7,-1.2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
6918785,"5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(2H-tetrazole-5-carbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid",752.8,C34H44N10O10,"InChI=1S/C34H44N10O10/c1-16(2)10-24(39-30(48)25(17(3)4)40-28(46)22(35)15-36-32(50)27-41-43-44-42-27)29(47)38-23(11-18-8-6-5-7-9-18)26(45)31(49)37-21-13-19(33(51)52)12-20(14-21)34(53)54/h5-9,12-14,16-17,22-26,45H,10-11,15,35H2,1-4H3,(H,36,50)(H,37,49)(H,38,47)(H,39,48)(H,40,46)(H,51,52)(H,53,54)(H,41,42,43,44)/t22-,23-,24-,25-,26+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)C3=NNN=N3)N,IOHHQCLTBSFSAT-WBAQKLHDSA-N,7,-1.6,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
6918788,Xct790,596.4,C23H13F9N4O3S,"InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+",COC1=C(C=CC(=C1)/C=C(\\C#N)/C(=O)NC2=NN=C(S2)C(F)(F)F)OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F,HQFNFOOGGLSBBT-AWNIVKPZSA-N,9,6.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
6918819,5-((4-Prop-2-ynylpiperazin-1-yl)methyl)quinolin-8-ol,281.35,C17H19N3O,"InChI=1S/C17H19N3O/c1-2-8-19-9-11-20(12-10-19)13-14-5-6-16(21)17-15(14)4-3-7-18-17/h1,3-7,21H,8-13H2",C#CCN1CCN(CC1)CC2=C3C=CC=NC3=C(C=C2)O,JWUOZHTYFQHGAB-UHFFFAOYSA-N,6,1.8,12,3,1,7,NA,8,3,2,992,248,83,579,NA,662,248,165,7,36
6918822,5-[[Methyl(prop-2-ynyl)amino]methyl]quinolin-8-ol,226.27,C14H14N2O,"InChI=1S/C14H14N2O/c1-3-9-16(2)10-11-6-7-13(17)14-12(11)5-4-8-15-14/h1,4-8,17H,9-10H2,2H3",CN(CC#C)CC1=C2C=CC=NC2=C(C=C1)O,FQFLPZZATVCNLA-UHFFFAOYSA-N,9,2,7,NA,NA,5,NA,6,5,1,593,NA,NA,423,NA,508,423,85,5,24
6918837,Panobinostat,349.4,C21H23N3O2,"InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+",CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO,FPOHNWQLNRZRFC-ZHACJKMWSA-N,14,3,1,NA,2,NA,NA,11,NA,NA,57,NA,114,NA,NA,625,NA,NA,3,14
6918845,Hydrocinnamate-(orn-Pro-dcha-Trp-Arg),839,C45H62N10O6,"InChI=1S/C45H62N10O6/c46-45(47)49-24-9-18-34-40(57)48-23-10-19-35(51-39(56)22-21-29-12-3-1-4-13-29)44(61)55-25-11-20-38(55)43(60)54-36(26-30-14-5-2-6-15-30)41(58)53-37(42(59)52-34)27-31-28-50-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-38,50H,2,5-6,9-11,14-15,18-27H2,(H,48,57)(H,51,56)(H,52,59)(H,53,58)(H,54,60)(H4,46,47,49)/t34-,35-,36+,37-,38-/m0/s1",C1CCC(CC1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC[C@@H](C(=O)N3CCC[C@H]3C(=O)N2)NC(=O)CCC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65,VATFHFJULBPYLM-ILOBPARPSA-N,5,3.8,6,3,1,NA,NA,5,NA,NA,472,236,79,NA,NA,394,NA,NA,4,15
6931560,"(S)-((1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate",289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,16+/m0/s1",CN1[C@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3,RKUNBYITZUJHSG-OFQRWUPVSA-N,9,1.8,NA,2,NA,2,NA,1,1,NA,NA,135,NA,135,NA,68,68,NA,4,6
6950272,(R)-Equol,242.27,C15H14O3,"InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m0/s1",C1[C@@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,ADFCQWZHKCXPAJ-LBPRGKRZSA-N,8,3,4,1,NA,1,NA,6,NA,NA,238,59,NA,59,NA,356,NA,NA,4,12
6950274,"(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetate",196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1",CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C2(C)C)C,KGEKLUUHTZCSIP-SCVCMEIPSA-N,7,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
6950539,"(2R)-5-Hydroxy-7-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one",270.28,C16H14O4,"InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m1/s1",COC1=CC(=C2C(=O)C[C@@H](OC2=C1)C3=CC=CC=C3)O,ORJDDOBAOGKRJV-CQSZACIVSA-N,8,3.1,4,NA,NA,2,NA,2,NA,NA,294,NA,NA,147,NA,147,NA,NA,3,8
6950578,3-Hydroxy-L-phenylalanine,181.19,C9H11NO3,"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1",C1=CC(=CC(=C1)O)C[C@@H](C(=O)O)N,JZKXXXDKRQWDET-QMMMGPOBSA-N,8,-2.4,4,NA,NA,23,NA,4,12,1,278,NA,NA,1599,NA,278,834,70,5,44
6951135,N-Methyl-L-phenylalanine,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1",CN[C@@H](CC1=CC=CC=C1)C(=O)O,SCIFESDRCALIIM-VIFPVBQESA-N,7,-1.5,2,NA,NA,2,NA,NA,NA,NA,156,NA,NA,156,NA,NA,NA,NA,2,4
6951149,Tryptophanol,190.24,C11H14N2O,"InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](CO)N,UDQCRUSSQAXPJY-VIFPVBQESA-N,7,0.9,3,NA,NA,1,NA,3,NA,NA,246,NA,NA,82,NA,246,NA,NA,3,7
6971045,2-Acetamido-2-deoxy-beta-L-mannopyranose,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m0/s1",CC(=O)N[C@@H]1[C@@H]([C@H]([C@@H](O[C@@H]1O)CO)O)O,OVRNDRQMDRJTHS-BJNUKLAGSA-N,1,-1.7,1,1,NA,NA,NA,1,NA,NA,82,82,NA,NA,NA,82,NA,NA,3,3
6971098,beta-L-Gulose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6-/m0/s1",C([C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-GNFDWLABSA-N,5,-2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
6971210,"5-Isoxazoleacetic acid, alpha-amino-2,3-dihydro-3-oxo-, (alphaR)-",158.11,C5H6N2O4,"InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/t4-/m1/s1",C1=C(ONC1=O)[C@H](C(=O)O)N,IRJCBFDCFXCWGO-SCSAIBSYSA-N,3,-3.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
6973628,"(1R,5S)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-one",150.22,C10H14O,"InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8-/m0/s1",CC1=CC(=O)[C@@H]2C[C@@H]1C2(C)C,DCSCXTJOXBUFGB-YUMQZZPRSA-N,6,1.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
6973640,(+)-Isoborneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m0/s1",C[C@]12CC[C@H](C1(C)C)C[C@@H]2O,DTGKSKDOIYIVQL-OYNCUSHFSA-N,13,2.7,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
6973664,"(15R,19S)-15-Ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-one",294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19-/m1/s1",CC[C@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,WYJAPUKIYAZSEM-RTBURBONSA-N,5,3,1,1,NA,NA,NA,1,NA,NA,85,85,NA,NA,NA,85,NA,NA,3,3
6977891,"Methyl (Z)-2-[(3S,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate",384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15+,19+,22+/m1/s1",CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-WMLLIFGASA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,997,214,NA,427,NA,569,NA,NA,4,31
6978719,"(1R,3R,5S,8S,9S,12S,13R,14R)-1-Hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione",292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9+,10-,13-,14-,15+/m1/s1",CC(=C)[C@@H]1[C@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-WHHVQDKOSA-N,5,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
6992130,Leu-Ser,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/t6-,7-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N,XGDCYUQSFDQISZ-BQBZGAKWSA-N,4,-3.4,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
6992304,Phe-gly,222.24,C11H14N2O3,"InChI=1S/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)N,GLUBLISJVJFHQS-VIFPVBQESA-N,9,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
6992310,Leu-phe,278.35,C15H22N2O3,"InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,KFKWRHQBZQICHA-STQMWFEESA-N,6,-1.1,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
6992319,Leu-Trp,317.4,C17H23N3O3,"InChI=1S/C17H23N3O3/c1-10(2)7-13(18)16(21)20-15(17(22)23)8-11-9-19-14-6-4-3-5-12(11)14/h3-6,9-10,13,15,19H,7-8,18H2,1-2H3,(H,20,21)(H,22,23)/t13-,15-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N,BQVUABVGYYSDCJ-ZFWWWQNUSA-N,5,-0.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
6992563,Arginyl-Leucine,287.36,C12H25N5O3,"InChI=1S/C12H25N5O3/c1-7(2)6-9(11(19)20)17-10(18)8(13)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N,WYBVBIHNJWOLCJ-IUCAKERBSA-N,6,-4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
6992788,(S)-(-)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid,234.17,C10H9F3O3,"InChI=1S/C10H9F3O3/c1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)/t9-/m0/s1",CO[C@@](C1=CC=CC=C1)(C(=O)O)C(F)(F)F,JJYKJUXBWFATTE-VIFPVBQESA-N,5,2.3,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
6993082,H-Met-met-OH,280.4,C10H20N2O3S2,"InChI=1S/C10H20N2O3S2/c1-16-5-3-7(11)9(13)12-8(10(14)15)4-6-17-2/h7-8H,3-6,11H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N,ZYTPOUNUXRBYGW-YUMQZZPRSA-N,6,-2.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,78,NA,156,NA,NA,2,3
6993090,H-Phe-phe-OH,312.4,C18H20N2O3,"InChI=1S/C18H20N2O3/c19-15(11-13-7-3-1-4-8-13)17(21)20-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H,20,21)(H,22,23)/t15-,16-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N,GKZIWHRNKRBEOH-HOTGVXAUSA-N,9,-0.8,6,NA,NA,NA,NA,1,NA,NA,441,NA,NA,NA,NA,73,NA,NA,2,7
6993103,"Glycinamide, L-leucyl-",187.24,C8H17N3O2,"InChI=1S/C8H17N3O2/c1-5(2)3-6(9)8(13)11-4-7(10)12/h5-6H,3-4,9H2,1-2H3,(H2,10,12)(H,11,13)/t6-/m0/s1",CC(C)C[C@@H](C(=O)NCC(=O)N)N,YDNRMWLLVUIROM-LURJTMIESA-N,4,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
6993105,His-his,292.29,C12H16N6O3,"InChI=1S/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t9-,10-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N,SGCGMORCWLEJNZ-UWVGGRQHSA-N,7,-3.7,5,NA,NA,NA,NA,1,NA,NA,400,NA,NA,NA,NA,80,NA,NA,2,6
6993111,Val-gly,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1",CC(C)[C@@H](C(=O)NCC(=O)O)N,IOUPEELXVYPCPG-LURJTMIESA-N,6,-2.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
6993118,Val-Leu,230.3,C11H22N2O3,"InChI=1S/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N,XCTHZFGSVQBHBW-IUCAKERBSA-N,6,-2.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
6993120,Val-phe,264.32,C14H20N2O3,"InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,GJNDXQBALKCYSZ-RYUDHWBXSA-N,8,-2.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
6993373,(S)-2-(2-(2-Aminoacetamido)acetamido)-3-phenylpropanoic acid,279.29,C13H17N3O4,"InChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)/t10-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)CNC(=O)CN,KAJAOGBVWCYGHZ-JTQLQIEISA-N,6,-3.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,179,NA,90,NA,NA,2,3
6993664,(S)-2-Methylpyrrolidine-2-carboxylic acid,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1",C[C@]1(CCCN1)C(=O)O,LWHHAVWYGIBIEU-LURJTMIESA-N,6,-2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
6994697,Glycyl-D-valine,174.2,C7H14N2O3,"InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m1/s1",CC(C)[C@H](C(=O)O)NC(=O)CN,STKYPAFSDFAEPH-ZCFIWIBFSA-N,5,-2.7,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
6995013,(2S)-2-Hydroxyoctanoic acid,160.21,C8H16O3,"InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1",CCCCCC[C@@H](C(=O)O)O,JKRDADVRIYVCCY-ZETCQYMHSA-N,5,2,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,NA,NA,NA,NA,NA,2,2
6995588,(2R)-2-Phenylbutanoyl chloride,182.64,C10H11ClO,"InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m1/s1",CC[C@H](C1=CC=CC=C1)C(=O)Cl,QGXMHCMPIAYMGT-SECBINFHSA-N,2,3.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
6998029,Ala-Gly,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1",C[C@@H](C(=O)NCC(=O)O)N,CXISPYVYMQWFLE-VKHMYHEASA-N,7,-3.7,1,NA,NA,NA,NA,2,NA,NA,84,NA,NA,NA,NA,168,NA,NA,2,3
6999077,3-(N-Methylamino)-D-alanine,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m1/s1",CNC[C@H](C(=O)O)N,UJVHVMNGOZXSOZ-GSVOUGTGSA-N,3,-3.8,6,12,1,1,NA,23,11,NA,439,879,73,73,NA,1684,806,NA,6,54
6999660,Salsoline-1-carboxylate,237.25,C12H15NO4,"InChI=1S/C12H15NO4/c1-12(11(15)16)8-6-10(17-2)9(14)5-7(8)3-4-13-12/h5-6,13-14H,3-4H2,1-2H3,(H,15,16)/t12-/m1/s1",C[C@@]1(C2=CC(=C(C=C2CCN1)O)OC)C(=O)O,CJEFWISJWQNPSZ-GFCCVEGCSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
7000084,(S)-(+)-1-Aminoindan,133.19,C9H11N,"InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1",C1CC2=CC=CC=C2[C@H]1N,XJEVHMGJSYVQBQ-VIFPVBQESA-N,5,1.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,1,2
7002013,"[(1S,3S,5R,6S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate",305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15-,16+/m1/s1",CN1[C@@H]2C[C@@H](C[C@@H]1[C@H](C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-JKJDWNRSSA-N,6,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
7009575,(S)-2-Aminooctanedioic acid,189.21,C8H15NO4,"InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/t6-/m0/s1",C(CC[C@@H](C(=O)O)N)CCC(=O)O,YOFPFYYTUIARDI-LURJTMIESA-N,5,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
7009577,Ile-Ala,202.25,C9H18N2O3,"InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)N,RCFDOSNHHZGBOY-ACZMJKKPSA-N,6,-3.1,1,1,NA,1,NA,NA,NA,NA,91,91,NA,91,NA,NA,NA,NA,3,3
7009579,Ser-Ala,176.17,C6H12N2O4,"InChI=1S/C6H12N2O4/c1-3(6(11)12)8-5(10)4(7)2-9/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1",C[C@@H](C(=O)O)NC(=O)[C@H](CO)N,SSJMZMUVNKEENT-IMJSIDKUSA-N,7,-3.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
7009596,Ile-Phe,278.35,C15H22N2O3,"InChI=1S/C15H22N2O3/c1-3-10(2)13(16)14(18)17-12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/t10-,12-,13-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,WMDZARSFSMZOQO-DRZSPHRISA-N,5,-1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
7009610,Met-Asp,264.3,C9H16N2O5S,"InChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N,QTZXSYBVOSXBEJ-WDSKDSINSA-N,5,-4.4,6,NA,NA,NA,NA,NA,NA,NA,508,NA,NA,NA,NA,NA,NA,NA,1,6
7010497,N(2)-Methyl-L-lysine,160.21,C7H16N2O2,"InChI=1S/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1",CN[C@@H](CCCCN)C(=O)O,OLYPWXRMOFUVGH-LURJTMIESA-N,5,-2.7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
7010502,Lysylglutamic acid,275.3,C11H21N3O5,"InChI=1S/C11H21N3O5/c12-6-2-1-3-7(13)10(17)14-8(11(18)19)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N,UGTZHPSKYRIGRJ-YUMQZZPRSA-N,7,-6.3,2,NA,NA,NA,NA,1,NA,NA,156,NA,NA,NA,NA,78,NA,NA,2,3
7010520,Methionylvaline,248.34,C10H20N2O3S,"InChI=1S/C10H20N2O3S/c1-6(2)8(10(14)15)12-9(13)7(11)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1",CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)N,BJFJQOMZCSHBMY-YUMQZZPRSA-N,5,-2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
7010529,Leu-met,262.37,C11H22N2O3S,"InChI=1S/C11H22N2O3S/c1-7(2)6-8(12)10(14)13-9(11(15)16)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N,NTISAKGPIGTIJJ-IUCAKERBSA-N,5,-1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
7010532,Val-Ile,230.3,C11H22N2O3,"InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N,PNVLWFYAPWAQMU-CIUDSAMLSA-N,5,-2.2,3,1,NA,NA,NA,NA,NA,NA,256,85,NA,NA,NA,NA,NA,NA,2,4
7010534,Leu-Ile,244.33,C12H24N2O3,"InChI=1S/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N,AZLASBBHHSLQDB-GUBZILKMSA-N,6,-1.6,1,NA,NA,1,NA,2,NA,NA,83,NA,NA,83,NA,165,NA,NA,3,4
7010588,Gln-Gln,274.27,C10H18N4O5,"InChI=1S/C10H18N4O5/c11-5(1-3-7(12)15)9(17)14-6(10(18)19)2-4-8(13)16/h5-6H,1-4,11H2,(H2,12,15)(H2,13,16)(H,14,17)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N,LOJYQMFIIJVETK-WDSKDSINSA-N,6,-6.4,NA,NA,2,NA,NA,1,NA,NA,NA,NA,166,NA,NA,83,NA,NA,2,3
7010590,Ala-Ala-Gly,217.22,C8H15N3O4,"InChI=1S/C8H15N3O4/c1-4(9)7(14)11-5(2)8(15)10-3-6(12)13/h4-5H,3,9H2,1-2H3,(H,10,15)(H,11,14)(H,12,13)/t4-,5-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)O)N,RLMISHABBKUNFO-WHFBIAKZSA-N,5,-3.9,2,1,NA,NA,NA,NA,NA,NA,153,76,NA,NA,NA,NA,NA,NA,2,3
7015685,epsilon-(gamma-Glutamyl)-lysine,275.3,C11H21N3O5,"InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1",C(CCNC(=O)CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,JPKNLFVGUZRHOB-YUMQZZPRSA-N,6,-6.3,17,2,8,5,NA,17,NA,1,1152,136,542,339,NA,1152,NA,68,6,50
7015704,Glu-lys,275.3,C11H21N3O5,"InChI=1S/C11H21N3O5/c12-6-2-1-3-8(11(18)19)14-10(17)7(13)4-5-9(15)16/h7-8H,1-6,12-13H2,(H,14,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1",C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N,BBBXWRGITSUJPB-YUMQZZPRSA-N,6,-6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
7016065,Thr-Ser,206.2,C7H14N2O5,"InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)N)O,GXDLGHLJTHMDII-WISUUJSJSA-N,5,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
7016078,Leu-Asn,245.28,C10H19N3O4,"InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N,MLTRLIITQPXHBJ-BQBZGAKWSA-N,6,-4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
7016085,Thr-Gln,247.25,C9H17N3O5,"InChI=1S/C9H17N3O5/c1-4(13)7(11)8(15)12-5(9(16)17)2-3-6(10)14/h4-5,7,13H,2-3,11H2,1H3,(H2,10,14)(H,12,15)(H,16,17)/t4-,5+,7+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N)O,BWUHENPAEMNGQJ-ZDLURKLDSA-N,5,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
7016103,Lys-Leu,259.35,C12H25N3O3,"InChI=1S/C12H25N3O3/c1-8(2)7-10(12(17)18)15-11(16)9(14)5-3-4-6-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N,ATIPDCIQTUXABX-UWVGGRQHSA-N,5,-3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
7016112,Methionyl-Lysine,277.39,C11H23N3O3S,"InChI=1S/C11H23N3O3S/c1-18-7-5-8(13)10(15)14-9(11(16)17)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)N,IMTUWVJPCQPJEE-IUCAKERBSA-N,4,-3.4,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
7016877,Leucylleucine methyl ester,258.36,C13H26N2O3,"InChI=1S/C13H26N2O3/c1-8(2)6-10(14)12(16)15-11(7-9(3)4)13(17)18-5/h8-11H,6-7,14H2,1-5H3,(H,15,16)/t10-,11-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)N,AJMOLNFDYWTVQW-QWRGUYRKSA-N,8,1.1,NA,NA,1,1,NA,1,NA,NA,NA,NA,75,75,NA,75,NA,NA,3,3
7018803,N-Carbobenzyloxy-L-Lysine methyl ester,294.35,C15H22N2O4,"InChI=1S/C15H22N2O4/c1-20-14(18)13(9-5-6-10-16)17-15(19)21-11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19)/t13-/m0/s1",COC(=O)[C@H](CCCCN)NC(=O)OCC1=CC=CC=C1,CZWJWNQZTSMVAZ-ZDUSSCGKSA-N,3,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
7019108,Trp-Asp,319.31,C15H17N3O5,"InChI=1S/C15H17N3O5/c16-10(14(21)18-12(15(22)23)6-13(19)20)5-8-7-17-11-4-2-1-3-9(8)11/h1-4,7,10,12,17H,5-6,16H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N,PEEAINPHPNDNGE-JQWIXIFHSA-N,6,-2.8,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,242,NA,161,NA,NA,2,5
7019255,p-Methylbenzylidenecamphor,254.4,C18H22O,"InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11+/t15-,18+/m1/s1",CC1=CC=C(C=C1)/C=C/2\\[C@H]3CC[C@@](C2=O)(C3(C)C)C,HEOCBCNFKCOKBX-RELGSGGGSA-N,6,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
7019993,Asparaginyl-Valine,231.25,C9H17N3O4,"InChI=1S/C9H17N3O4/c1-4(2)7(9(15)16)12-8(14)5(10)3-6(11)13/h4-5,7H,3,10H2,1-2H3,(H2,11,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1",CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N,KWBQPGIYEZKDEG-FSPLSTOPSA-N,4,-5.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
7020094,His-Asp,270.24,C10H14N4O5,"InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N,MDCTVRUPVLZSPG-BQBZGAKWSA-N,5,-4.4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,2,2
7020128,Para-(Benzoyl)-Phenylalanine,269.29,C16H15NO3,"InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1",C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)N,TVIDEEHSOPHZBR-AWEZNQCLSA-N,6,0.2,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
7020615,"3'-Hydroxy-5,6,7,4'-tetramethoxyflavone",358.3,C19H18O7,"InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3",COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O,LYLDPYNWDVVPIQ-UHFFFAOYSA-N,9,2.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
7020657,N-Phenylpicolinamide,198.22,C12H10N2O,"InChI=1S/C12H10N2O/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10/h1-9H,(H,14,15)",C1=CC=C(C=C1)NC(=O)C2=CC=CC=N2,GVBHRBMWXDCRHZ-UHFFFAOYSA-N,5,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
7021454,Arginyl-Serine,261.279,C9H19N5O4,"InChI=1S/C9H19N5O4/c10-5(2-1-3-13-9(11)12)7(16)14-6(4-15)8(17)18/h5-6,15H,1-4,10H2,(H,14,16)(H,17,18)(H4,11,12,13)/t5-,6-/m0/s1",C(C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N,IJYZHIOOBGIINM-WDSKDSINSA-N,5,-5.5,2,NA,NA,1,NA,NA,NA,NA,161,NA,NA,80,NA,NA,NA,NA,2,3
7021812,H-Gly-met-gly-OH,263.32,C9H17N3O4S,"InChI=1S/C9H17N3O4S/c1-17-3-2-6(12-7(13)4-10)9(16)11-5-8(14)15/h6H,2-5,10H2,1H3,(H,11,16)(H,12,13)(H,14,15)/t6-/m0/s1",CSCC[C@@H](C(=O)NCC(=O)O)NC(=O)CN,HHRODZSXDXMUHS-LURJTMIESA-N,5,-3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
7021832,Tyrosyl-tryptophan,367.4,C20H21N3O4,"InChI=1S/C20H21N3O4/c21-16(9-12-5-7-14(24)8-6-12)19(25)23-18(20(26)27)10-13-11-22-17-4-2-1-3-15(13)17/h1-8,11,16,18,22,24H,9-10,21H2,(H,23,25)(H,26,27)/t16-,18-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N,BMPPMAOOKQJYIP-WMZOPIPTSA-N,5,-1.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
7037179,Coreximine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1",COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)OC)O)O,BWUQAWCUJMATJS-HNNXBMFYSA-N,6,2.6,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,2,2
7048566,"L-Leucine, L-leucyl-L-seryl-L-alanyl-",402.5,C18H34N4O6,"InChI=1S/C18H34N4O6/c1-9(2)6-12(19)16(25)22-14(8-23)17(26)20-11(5)15(24)21-13(18(27)28)7-10(3)4/h9-14,23H,6-8,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N,IMIVWAUMTAIVPJ-XUXIUFHCSA-N,5,-2.6,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
7048567,Z-Pro-Pro-aldehyde-dimethyl acetal,376.4,C20H28N2O5,"InChI=1S/C20H28N2O5/c1-25-19(26-2)17-11-7-12-21(17)18(23)16-10-6-13-22(16)20(24)27-14-15-8-4-3-5-9-15/h3-5,8-9,16-17,19H,6-7,10-14H2,1-2H3/t16-,17-/m0/s1",COC([C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)OCC3=CC=CC=C3)OC,FWRIGQASSHUNQU-IRXDYDNUSA-N,2,2.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
7048595,"N-(3,4-Dimethoxyphenyl)-6,7-dimethoxyquinazolin-4-amine",341.4,C18H19N3O4,"InChI=1S/C18H19N3O4/c1-22-14-6-5-11(7-15(14)23-2)21-18-12-8-16(24-3)17(25-4)9-13(12)19-10-20-18/h5-10H,1-4H3,(H,19,20,21)",COC1=C(C=C(C=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OC)OC,CCHZXKUIBPNVKD-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
7052601,"[(3S,8S,9R,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate",428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27-,28+,29-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-FMRUUPONSA-N,4,9.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
7057919,Diethylhexylphthalate,390.6,C24H38O4,"InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20+",CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1C(=O)OC[C@@H](CC)CCCC,BJQHLKABXJIVAM-BGYRXZFFSA-N,6,7.4,2,NA,NA,1,NA,3,NA,NA,119,NA,NA,59,NA,178,NA,NA,3,6
7057995,Chloralose,309.5,C8H11Cl3O6,"InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2/t2-,3+,4-,5-,6-,7-/m1/s1",C([C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)O[C@@H](O2)C(Cl)(Cl)Cl)O)O)O,OJYGBLRPYBAHRT-IPQSZEQASA-N,14,1,3,1,1,3,NA,5,3,NA,147,49,49,147,NA,245,147,NA,6,16
7059472,DL-alpha-Tocopheryl acetate,472.7,C31H52O3,"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m0/s1",CC1=C(C(=C(C2=C1O[C@@](CC2)(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C)OC(=O)C)C,ZAKOWWREFLAJOT-BVXAZASISA-N,3,10.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
7060889,Viteagnusin C,308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16-,18-,19-,20+/m0/s1",C[C@]12CCCC([C@@H]1CC[C@@]([C@H]2CC[C@](C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-CZKCSJLSSA-N,7,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
7067262,Farnesiferol A,382.5,C24H30O4,"InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20+,21+,24-/m0/s1",C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O,FCWYNTDTQPCVPG-WTMJVXIESA-N,5,4.9,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
7067264,"7-[[(1R,4As,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1-benzopyran-2-one",382.5,C24H30O4,"InChI=1S/C24H30O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20-21,25H,1,5,9,11-12,14H2,2-4H3/t18-,20-,21-,24+/m1/s1",C[C@@]12CC[C@H](C([C@H]1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C)O,FCWYNTDTQPCVPG-XLRKYUMYSA-N,5,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
7067352,"(1S,2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7?/t11-,12+,13-,14+,15+/m0/s1",C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](C=CC(=O)O1)O)O,KQNZDYYTLMIZCT-KGTYICPQSA-N,5,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
7067772,Streptozotocin,265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7-/m1/s1",CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-NYMZXIIRSA-N,14,-1.4,626,236,3,21,NA,469,3,NA,21069,7943,101,707,NA,15785,101,NA,6,1358
7069830,Kopsinine,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19+,20+,21+/m0/s1",COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)NC6=CC=CC=C65)CC4,IYLRRIUNGGQRTN-NWRWZVFGSA-N,4,2.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
7073228,"(2S,3R)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25-/m0/s1",COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-VDVKDMFPSA-N,7,2.4,29,5,NA,22,NA,34,7,NA,1468,253,NA,1113,NA,1721,354,NA,5,97
7073234,CID 7073234,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19-,21-/m0/s1",CCC1=C[C@H]2C[C@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-LPLGYCIKSA-N,5,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
7074739,"(3S,8As)-3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione",210.27,C11H18N2O2,"InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m0/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2C(=O)N1,SZJNCZMRZAUNQT-IUCAKERBSA-N,8,1.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
7075765,Methyl galbanate,412.5,C25H32O5,"InChI=1S/C25H32O5/c1-16(2)20-10-6-17(3)25(4,21(20)11-13-23(26)28-5)15-29-19-9-7-18-8-12-24(27)30-22(18)14-19/h7-9,12,14,17,21H,6,10-11,13,15H2,1-5H3/t17-,21-,25-/m0/s1",C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)OC,LWKZASDDSMSRFV-ADSMNUKGSA-N,3,5.5,2,NA,NA,1,NA,2,NA,NA,179,NA,NA,90,NA,179,NA,NA,3,5
7082413,Chembl4303373,264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13-,15+,17?/m1/s1",C1C[C@@H]2[C@@H]3CCC[N+]4([C@H]3[C@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-WEFVWUPKSA-N,11,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
7082474,Galbanic acid,398.5,C24H30O5,"InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1",C[C@H]1CCC(=C(C)C)[C@@H]([C@@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)CCC(=O)O,CVWWNYPTZYQCSE-YFBXQHAESA-N,7,5.1,2,NA,NA,1,NA,2,NA,NA,158,NA,NA,79,NA,158,NA,NA,3,5
7093249,"(1R,2R,4As,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1",C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@@](C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-GRLGQGAKSA-N,12,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
7098663,alpha-D-Altropyranose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-TVIMKVIFSA-N,5,-2.6,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
7098683,N-(2-Methoxyphenyl)maleamicacid,292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9-,10-,13-,14-,15+/m1/s1",CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-KBLUICEQSA-N,8,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
7152435,"2',4'-Dihydroxy-3',6'-dimethoxychalcone",300.3,C17H16O5,"InChI=1S/C17H16O5/c1-21-14-10-13(19)17(22-2)16(20)15(14)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+",COC1=C(C(=C(C(=C1)O)OC)O)C(=O)/C=C/C2=CC=CC=C2,BXMWIRIMYNWIGQ-CMDGGOBGSA-N,6,3.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
7157118,"(3S,5S,8S,9S,10S,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",388.7,C27H48O,"InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C,QYIXCDOBOSTCEI-PNIPQYGLSA-N,6,9.4,3,25,NA,NA,NA,8,7,NA,182,1517,NA,NA,NA,486,425,NA,4,43
7157331,"6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-methyl-, (R)-",179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m1/s1",C[C@@H]1C2=CC(=C(C=C2CCN1)O)O,IBRKLUSXDYATLG-ZCFIWIBFSA-N,7,1,2,NA,NA,35,NA,11,21,NA,149,NA,NA,2604,NA,818,1562,NA,4,69
7207425,3-[(2-Methylphenyl)methylsulfanyl]-6-pyridin-2-ylpyridazine,293.4,C17H15N3S,"InChI=1S/C17H15N3S/c1-13-6-2-3-7-14(13)12-21-17-10-9-16(19-20-17)15-8-4-5-11-18-15/h2-11H,12H2,1H3",CC1=CC=CC=C1CSC2=NN=C(C=C2)C3=CC=CC=N3,DUUQLWDHNYFUPP-UHFFFAOYSA-N,6,3.2,2,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,89,NA,NA,2,3
7251185,Parthenolide,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1",C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-PVLRGYAZSA-N,13,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
7330581,Canophyllol,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1",C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C,YPWQSKQSNNTXOL-TWWFCBCGSA-N,5,8.2,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
7408104,His-Met,286.35,C11H18N4O3S,"InChI=1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1",CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N,AYIZHKDZYOSOGY-IUCAKERBSA-N,7,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
7408339,Z-Leu-phe-OH,412.5,C23H28N2O5,"InChI=1S/C23H28N2O5/c1-16(2)13-19(25-23(29)30-15-18-11-7-4-8-12-18)21(26)24-20(22(27)28)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t19-,20-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)OCC2=CC=CC=C2,FGUNAJHARUGMEF-PMACEKPBSA-N,2,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
7408629,Val-Tyr-Pro,377.4,C19H27N3O5,"InChI=1S/C19H27N3O5/c1-11(2)16(20)17(24)21-14(10-12-5-7-13(23)8-6-12)18(25)22-9-3-4-15(22)19(26)27/h5-8,11,14-16,23H,3-4,9-10,20H2,1-2H3,(H,21,24)(H,26,27)/t14-,15+,16-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@@H]2C(=O)O)N,PMKQKNBISAOSRI-XHSDSOJGSA-N,3,-1.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
7518316,N-(2-(2-(4-Chlorophenyl)thiazol-4-YL)ethyl)butyramide,308.8,C15H17ClN2OS,"InChI=1S/C15H17ClN2OS/c1-2-3-14(19)17-9-8-13-10-20-15(18-13)11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9H2,1H3,(H,17,19)",CCCC(=O)NCCC1=CSC(=N1)C2=CC=C(C=C2)Cl,VYBFWKKCWTXCQX-UHFFFAOYSA-N,7,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,NA,2,2
7566837,"10H-Chromeno[3,2-b]pyridin-10-one",197.19,C12H7NO2,InChI=1S/C12H7NO2/c14-12-8-4-1-2-5-9(8)15-10-6-3-7-13-11(10)12/h1-7H,C1=CC=C2C(=C1)C(=O)C3=C(O2)C=CC=N3,YAUODDQCNOBEDJ-UHFFFAOYSA-N,3,2.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
7573771,"2-Oxidanyl-6-(Phenylcarbonyl)benzo[de]isoquinoline-1,3-Dione",317.3,C19H11NO4,"InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H",C1=CC=C(C=C1)C(=O)C2=C3C=CC=C4C3=C(C=C2)C(=O)N(C4=O)O,AFGMHSZWGJYWFH-UHFFFAOYSA-N,4,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
8727285,"4-((E)-2-(6-Methoxybenzo[d]thiazol-2-yl)vinyl)-N,N-dimethylb enzenamine",310.4,C18H18N2OS,"InChI=1S/C18H18N2OS/c1-20(2)14-7-4-13(5-8-14)6-11-18-19-16-10-9-15(21-3)12-17(16)22-18/h4-12H,1-3H3/b11-6+",CN(C)C1=CC=C(C=C1)/C=C/C2=NC3=C(S2)C=C(C=C3)OC,XLKYHPIASDROKJ-IZZDOVSWSA-N,2,4.8,2,NA,NA,NA,NA,2,NA,NA,191,NA,NA,NA,NA,191,NA,NA,2,4
9117962,"2-[[4-(Cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one",317.4,C16H19N3O2S,"InChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2",C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3,YVBSNHLFRIVWFQ-UHFFFAOYSA-N,4,1.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,2,2
9543026,Acryloyl-CoA,821.6,C24H38N7O17P3S,"InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C=C)O,POODSGUMUCVRTR-IEXPHMLFSA-N,8,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
9543037,(S)-3-Hydroxybutanoyl-CoA,853.6,C25H42N7O18P3S,"InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1",C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,QHHKKMYHDBRONY-VKBDFPRVSA-N,7,-5.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
9543050,Glutaconyl-CoA,879.6,C26H40N7O19P3S,"InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b5-3+/t14-,19-,20-,21+,25-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O,URTLOTISFJPPOU-DEGQQWIJSA-N,8,-5.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,2,2
9543187,(+)-Camphor,152.23,C10H16O,"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m0/s1",C[C@@]12CCC(C1(C)C)CC2=O,DSSYKIVIOFKYAU-MHPPCMCBSA-N,11,2.2,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
9543378,"6,7-Benzocoumarin",196.2,C13H8O2,InChI=1S/C13H8O2/c14-13-6-5-11-7-9-3-1-2-4-10(9)8-12(11)15-13/h1-8H,C1=CC=C2C=C3C(=CC2=C1)C=CC(=O)O3,JKOCGAMDKVAHCI-UHFFFAOYSA-N,4,3.2,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,NA,NA,NA,1,2
9543408,[18F]Desmethoxyfallypride,333.4,C19H27FN2O2,"InChI=1S/C19H27FN2O2/c1-3-11-22-12-5-7-16(22)14-21-19(23)17-13-15(6-4-10-20)8-9-18(17)24-2/h3,8-9,13,16H,1,4-7,10-12,14H2,2H3,(H,21,23)/t16-/m0/s1/i20-1",COC1=C(C=C(C=C1)CCC[18F])C(=O)NC[C@@H]2CCCN2CC=C,VPBJNBUDASILSQ-QEQMVZRGSA-N,3,3.4,NA,NA,1,1,NA,1,NA,NA,NA,NA,91,91,NA,91,NA,NA,3,3
9543442,alpha-Amanitine,919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1",CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-SXZCQOKQSA-N,12,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,118,NA,NA,2,3
9543530,6-[18F]Fluoro-L-m-tyrosine,198.18,C9H10FNO3,"InChI=1S/C9H10FNO3/c10-7-2-1-6(12)3-5(7)4-8(11)9(13)14/h1-3,8,12H,4,11H2,(H,13,14)/t8-/m0/s1/i10-1",C1=CC(=C(C=C1O)C[C@@H](C(=O)O)N)[18F],YTYMWTLCTJSNDC-ULMHTEDTSA-N,3,-1.7,NA,NA,NA,4,NA,1,1,NA,NA,NA,NA,331,NA,83,83,NA,3,6
9543540,N-(2-Aminophenyl)-N'-phenyl-octanediamide,339.4,C20H25N3O2,"InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)",C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N,RFLHBLWLFUFFDZ-UHFFFAOYSA-N,8,3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,1,1
9543705,"1,2-Distearoyl-sn-glycerol",625,C39H76O5,"InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC,UHUSDOQQWJGJQS-QNGWXLTQSA-N,8,16.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
9543716,"1,2-Dioleoyl-sn-glycerol",621,C39H72O5,"InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC,AFSHUZFNMVJNKX-LLWMBOQKSA-N,10,14.3,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
9546744,"1,2-Di-[(9E)-octadecenoyl]-sn-glycero-3-phosphoethanolamine",744,C41H78NO8P,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17+,20-18+/t39-/m1/s1",CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/CCCCCCCC,MWRBNPKJOOWZPW-GPADLTIESA-N,5,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
9546757,"1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine",744,C41H78NO8P,"InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39H,3-16,21-38,42H2,1-2H3,(H,45,46)/b19-17-,20-18-/t39-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC,MWRBNPKJOOWZPW-NYVOMTAGSA-N,8,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
9546797,"PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",836.1,C49H74NO8P,"InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t47-/m1/s1",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,RBDNSJMXMWTPCS-NYUVKXDYSA-N,8,8.4,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
9546812,"PE(18:2(9Z,12Z)/18:2(9Z,12Z))",740,C41H74NO8P,"InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,SSCDRSKJTAQNNB-DWEQTYCFSA-N,8,9.2,1,1,NA,1,NA,1,NA,NA,100,100,NA,100,NA,100,NA,NA,4,4
9547083,"1,2-Dicaproyl-SN-phosphatidyl-L-serine",455.4,C18H34NO10P,"InChI=1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1",CCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC,MIQYPPGTNIFAPO-CABCVRRESA-N,6,-0.9,6,NA,1,6,NA,8,NA,NA,364,NA,61,364,NA,485,NA,NA,4,21
9547089,Dilauroylphosphatidylserine,623.8,C30H58NO10P,"InChI=1S/C30H58NO10P/c1-3-5-7-9-11-13-15-17-19-21-28(32)38-23-26(24-39-42(36,37)40-25-27(31)30(34)35)41-29(33)22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25,31H2,1-2H3,(H,34,35)(H,36,37)/t26-,27+/m1/s1",CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC,RHODCGQMKYNKED-SXOMAYOGSA-N,5,5.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,1,2
9547090,"1,2-Dihexadecanoyl-sn-glycero-3-phosphoserine",736,C38H74NO10P,"InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC,KLFKZIQAIPDJCW-GPOMZPHUSA-N,7,9.9,2,NA,NA,NA,NA,2,NA,NA,143,NA,NA,NA,NA,143,NA,NA,2,4
9547096,Phosphatidylserine,792.1,C42H82NO10P,"InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC,TZCPCKNHXULUIY-RGULYWFUSA-N,10,12.1,166,35,6,58,NA,174,8,2,7010,1478,253,2449,NA,7348,338,84,7,449
9547150,Phosphatidylinositol-4-phosphate,953.1,C46H82O16P2,"InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41+,42?,43?,44?,45?,46?/m1/s1",CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,WSLBJQQQZZTFBA-MLUQOLBVSA-N,4,8.9,6,NA,NA,NA,NA,3,NA,NA,396,NA,NA,NA,NA,198,NA,NA,2,9
9547166,"1,2-Didecanoyl-sn-glycero-3-phosphate",480.6,C23H45O8P,"InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/t21-/m1/s1",CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC,PHQFPHNJHDEXLJ-OAQYLSRUSA-N,5,6.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
9547169,Dimyristoyl phosphatidic acid,592.8,C31H61O8P,"InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1",CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC,OZSITQMWYBNPMW-GDLZYMKVSA-N,6,10.8,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
9547172,Dioleoylphosphatidic acid,701,C39H73O8P,"InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,MHUWZNTUIIFHAS-CLFAGFIQSA-N,8,13.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
9547196,UDP-GlcNAc,607.4,C17H27N3O17P2,"InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7?,8-,10?,11-,12?,13-,14+,15-,16-/m1/s1",CC(=O)NC1[C@H]([C@@H](C(O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2C([C@@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O,LFTYTUAZOPRMMI-NRFDBSNNSA-N,4,-6.6,11,NA,NA,NA,NA,15,NA,NA,665,NA,NA,NA,NA,907,NA,NA,2,26
9547222,"Estra-1,3,5(10),7-tetraene-3,17alpha-diol",270.4,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17-,18+/m1/s1",C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@H]2O,NLLMJANWPUQQTA-SPUZQDLCSA-N,7,3.2,3,NA,NA,1,NA,4,NA,NA,254,NA,NA,85,NA,339,NA,NA,3,8
9547243,Ercalcitriol,428.6,C28H44O3,"InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,ZGLHBRQAEXKACO-XJRQOBMKSA-N,10,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
9547691,"(24Ae)-1alpha,25-dihydroxy-24a,24b-didehydro-24a,24b-dihomovitamin D3/(24aE)-1alpha,25-dihydroxy-24a,24b-didehydro-24a,24b-dihomocholecalciferol",442.7,C29H46O3,"InChI=1S/C29H46O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h8,12-13,16,20,24-27,30-32H,2,6-7,9-11,14-15,17-19H2,1,3-5H3/b16-8+,22-12+,23-13-/t20-,24-,25-,26+,27+,29-/m1/s1",C[C@H](CCC/C=C/C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,BOSVHXKOQPYKLS-WQFIBMPPSA-N,4,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9548595,alpha1-Sitosterol,426.7,C30H50O,"InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1",C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\\C(C)C,LPZCCMIISIBREI-JXMPMKKESA-N,9,9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
9548602,Phosphocreatine,211.11,C4H10N3O5P,"InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)",CN(CC(=O)O)/C(=N/P(=O)(O)O)/N,DRBBFCLWYRJSJZ-UHFFFAOYSA-N,11,-2.6,47,29,34,37,1,77,7,1,2085,1287,1508,1642,44,3416,311,44,8,233
9548618,"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulfooxypropanimidothioate",423.5,C15H21NO9S2,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1",C1=CC=C(C=C1)CC/C(=N\\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,CKIJIGYDFNXSET-MFIRQCQASA-N,3,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
9548634,4-Methylsulfinylbutyl glucosinolate,437.5,C12H23NO10S3,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/m1/s1",CS(=O)CCCC/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GMMLNKINDDUDCF-RFOBZYEESA-N,6,-2.1,5,NA,NA,5,NA,11,NA,NA,337,NA,NA,337,NA,741,NA,NA,3,21
9548665,Lanostane,414.7,C30H54,"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-30(8)25-13-14-26-27(4,5)17-10-18-28(26,6)24(25)16-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25-,26+,28-,29-,30+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C,ZQIOPEXWVBIZAV-ZKYCIREVSA-N,6,12.1,1,1,NA,NA,NA,4,NA,NA,67,67,NA,NA,NA,267,NA,NA,3,6
9548681,1H-Pyrrolizine,105.14,C7H7N,"InChI=1S/C7H7N/c1-3-7-4-2-6-8(7)5-1/h1-3,5-6H,4H2",C1C=CN2C1=CC=C2,ODMMNALOCMNQJZ-UHFFFAOYSA-N,4,1.2,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
9548697,Podocarpane,234.4,C17H30,"InChI=1S/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1",C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@H]2CCCC3)(C)C,OEWMDAWVOVKZEQ-WBTNSWJXSA-N,4,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
9548699,Kaurane,274.5,C20H34,"InChI=1S/C20H34/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17-,19+,20+/m1/s1",C[C@@H]1C[C@]23CC[C@@H]4[C@@]([C@H]2CC[C@H]1C3)(CCCC4(C)C)C,IVZWRQBQDVHDNG-XWIHJEQYSA-N,4,7.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,1,2
9548702,Cedrane,206.37,C15H26,"InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15+/m1/s1",C[C@@H]1CC[C@@]23C[C@@H]1C([C@@H]2CC[C@H]3C)(C)C,JJTQQGNEXQKQRF-BIGJJFBESA-N,4,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
9548703,Guaiane,208.38,C15H28,"InChI=1S/C15H28/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h10-15H,5-9H2,1-4H3/t11-,12-,13+,14-,15-/m0/s1",C[C@H]1CC[C@H](C[C@@H]2[C@H]1CC[C@@H]2C)C(C)C,QAQCPAHQVOKALN-RMEBNNNOSA-N,4,6.2,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,NA,NA,NA,NA,NA,1,2
9548707,Germacrane,210.4,C15H30,"InChI=1S/C15H30/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h12-15H,5-11H2,1-4H3/t13-,14+,15?",C[C@@H]1CCC[C@@H](CCC(CC1)C(C)C)C,IBMAYSYTZAVZPY-YIONKMFJSA-N,4,7,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
9548708,Cadinane,208.38,C15H28,"InChI=1S/C15H28/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10-15H,5-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1",C[C@H]1CC[C@H]2[C@H](CC[C@H]([C@@H]2C1)C(C)C)C,FZZNNPQZDRVKLU-YTFOTSKYSA-N,5,6.2,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
9548711,Labdane,278.5,C20H38,"InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1",CC[C@@H](C)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CCCC2(C)C)C)C,LEWJAHURGICVRE-AISVETHESA-N,5,8.6,4,NA,NA,NA,NA,4,NA,NA,261,NA,NA,NA,NA,261,NA,NA,2,8
9548714,Dammarane,414.7,C30H54,"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCCC4(C)C)C)C)C,OORMXZNMRWBSTK-LGFJJATJSA-N,4,12.1,2,2,NA,2,NA,4,NA,NA,131,131,NA,131,NA,261,NA,NA,4,10
9548715,"(1S,3Ar,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene",412.7,C30H52,"InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1",CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C,NKMDIWKRKQFYPH-VIUFNMEASA-N,4,11.5,3,NA,NA,NA,NA,2,NA,NA,196,NA,NA,NA,NA,130,NA,NA,2,5
9548717,Oleanane,412.7,C30H52,"InChI=1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1",C[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C,VCNKUCWWHVTTBY-KQCVGMHHSA-N,4,11.6,4,1,NA,NA,NA,2,NA,NA,246,62,NA,NA,NA,123,NA,NA,3,7
9548719,"(4Ar,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene",208.38,C15H28,"InChI=1S/C15H28/c1-11-7-8-13-14(3,4)9-6-10-15(13,5)12(11)2/h11-13H,6-10H2,1-5H3/t11-,12-,13-,15+/m0/s1",C[C@H]1CC[C@@H]2[C@@]([C@H]1C)(CCCC2(C)C)C,CVRSZZJUWRLRDE-PWNZVWSESA-N,4,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
9548722,Atisane,274.5,C20H34,"InChI=1S/C20H34/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h14-17H,5-13H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1",C[C@@H]1C[C@@]23CC[C@@H]1C[C@@H]2[C@]4(CCCC([C@@H]4CC3)(C)C)C,UCOPQLQDVYQSTF-UQZPWQSVSA-N,4,7.7,1,NA,NA,1,NA,2,NA,NA,85,NA,NA,85,NA,171,NA,NA,3,4
9548774,Oxyacanthan,474.6,C32H30N2O2,"InChI=1S/C32H30N2O2/c1-3-22-17-26(5-1)35-25-10-7-21(8-11-25)18-30-32-24(14-16-34-30)4-2-6-31(32)36-27-12-9-23-13-15-33-29(19-22)28(23)20-27/h1-12,17,20,29-30,33-34H,13-16,18-19H2/t29-,30+/m1/s1",C1CN[C@H]2CC3=CC=C(C=C3)OC4=CC=CC(=C4)C[C@@H]5C6=C(CCN5)C=CC(=C6)OC7=CC=CC1=C27,MZSYZRMPLNZZJS-IHLOFXLRSA-N,4,5.8,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
9548797,Cholanic acid,360.6,C24H40O2,"InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C,RPKLZQLYODPWTM-KBMWBBLPSA-N,6,8,2,NA,NA,1,NA,NA,NA,NA,151,NA,NA,75,NA,NA,NA,NA,2,3
9548819,Pyrylium,81.09,C5H5O,InChI=1S/C5H5O/c1-2-4-6-5-3-1/h1-5H/q+1,C1=CC=[O+]C=C1,WVIICGIFSIBFOG-UHFFFAOYSA-N,4,NULL,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,83,NA,83,83,NA,3,3
9548828,Taxane,276.5,C20H36,"InChI=1S/C20H36/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h14-18H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,20+/m1/s1",C[C@@H]1CCC[C@@]2([C@@H]1C[C@@H]3CC[C@H]([C@@H](C3(C)C)CC2)C)C,DKPFODGZWDEEBT-QFIAKTPHSA-N,7,8.1,5,1,NA,2,NA,6,NA,NA,225,45,NA,90,NA,271,NA,NA,4,14
9548829,Daphnane,315.5,C22H37N,"InChI=1S/C22H37N/c1-5-10-22-18-7-6-11-21(18)13-8-16-14-23(21)19(22)17(15(2)3)9-12-20(16,22)4/h15-19H,5-14H2,1-4H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1",CCC[C@]12[C@@H]3CCC[C@@]34CC[C@H]5[C@@]1(CC[C@@H]([C@@H]2N4C5)C(C)C)C,CGPFADLKIPZYRE-OWLUANBVSA-N,5,6.1,1,NA,NA,2,NA,NA,NA,NA,71,NA,NA,141,NA,NA,NA,NA,2,3
9548830,Crinan,257.329,C16H19NO2,"InChI=1S/C16H19NO2/c1-2-4-16-5-6-17(15(16)3-1)9-11-7-13-14(8-12(11)16)19-10-18-13/h7-8,15H,1-6,9-10H2/t15-,16-/m1/s1",C1CC[C@]23CCN([C@@H]2C1)CC4=CC5=C(C=C34)OCO5,BTBHTKZYHPDQSN-HZPDHXFCSA-N,4,3,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,NA,NA,NA,1,2
9548876,Levuglandin D2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1",CCCCC[C@@H](/C=C/[C@H]([C@@H](C/C=C\\CCCC(=O)O)C=O)C(=O)C)O,MLLWPVVMXGUOHD-QNUMDXCLSA-N,7,2.6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
9548877,9(S)-Hpode,312.4,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/b8-6-,14-11+/t17-/m1/s1",CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)O)OO,JGUNZIWGNMQSBM-UINYOVNOSA-N,7,5.4,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
9548895,4-Methylthiobutyl glucosinolate,421.5,C12H23NO9S3,"InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1",CSCCCC/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GKUMMDFLKGFCKH-KALKGZTMSA-N,3,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9549167,Mezerein,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28?,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1",C[C@@H]1[C@H]([C@]2([C@H]3C4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-WNRHQEOASA-N,10,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
9549179,"(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10?,11+,12+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-ZJPGTYJTSA-N,5,-4.7,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
9549196,"N,N'-Di-1,2,3,4-Tetrahydroacridin-9-Ylheptane-1,7-Diamine",492.7,C33H40N4,"InChI=1S/C33H40N4/c1(2-12-22-34-32-24-14-4-8-18-28(24)36-29-19-9-5-15-25(29)32)3-13-23-35-33-26-16-6-10-20-30(26)37-31-21-11-7-17-27(31)33/h4,6,8,10,14,16,18,20H,1-3,5,7,9,11-13,15,17,19,21-23H2,(H,34,36)(H,35,37)",C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCNC4=C5CCCCC5=NC6=CC=CC=C64,ITZOKHKOFJOBFS-UHFFFAOYSA-N,9,8.5,26,2,NA,NA,NA,6,NA,NA,1996,154,NA,NA,NA,461,NA,NA,3,34
9549213,PU-H71,512.4,C18H21IN6O2S,"InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)",CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N,SUPVGFZUWFMATN-UHFFFAOYSA-N,10,3.2,NA,NA,1,NA,NA,2,NA,NA,NA,NA,73,NA,NA,147,NA,NA,2,3
9549238,3-(4-Methoxyphenyl)-N-(Phenylsulfonyl)-1-[3-(Trifluoromethyl)benzyl]-1h-Indole-2-Carboxamide,564.6,C30H23F3N2O4S,"InChI=1S/C30H23F3N2O4S/c1-39-23-16-14-21(15-17-23)27-25-12-5-6-13-26(25)35(19-20-8-7-9-22(18-20)30(31,32)33)28(27)29(36)34-40(37,38)24-10-3-2-4-11-24/h2-18H,19H2,1H3,(H,34,36)",COC1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)CC4=CC(=CC=C4)C(F)(F)F)C(=O)NS(=O)(=O)C5=CC=CC=C5,BCPFCXDCWUXOGT-UHFFFAOYSA-N,8,6.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,63,NA,126,NA,NA,2,3
9549261,5-3'-[18F]Fluoropropyl-3-[2-((S)-pyrrolidinyl)methoxy]pyridine,237.3,C13H19FN2O,"InChI=1S/C13H19FN2O/c14-5-1-3-11-7-13(9-15-8-11)17-10-12-4-2-6-16-12/h7-9,12,16H,1-6,10H2/t12-/m1/s1/i14-1",C1C[C@@H](NC1)COC2=CN=CC(=C2)CCC[18F],VHHZIJLICPGRRV-LCJSZSJKSA-N,2,1.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
9549284,(Z)-3-Amino-3-(4-aminophenylthio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile,335.3,C16H12F3N3S,"InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2/b15-13+",C1=CC=C(C(=C1)/C(=C(\\N)/SC2=CC=C(C=C2)N)/C#N)C(F)(F)F,JLOXTZFYJNCPIS-FYWRMAATSA-N,8,3.7,5,1,NA,3,NA,7,NA,NA,354,71,NA,213,NA,496,NA,NA,4,16
9549289,"3-[[6-(3-Aminophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenol",318.3,C18H14N4O2,"InChI=1S/C18H14N4O2/c19-12-4-1-3-11(7-12)16-9-15-17(22-16)20-10-21-18(15)24-14-6-2-5-13(23)8-14/h1-10,23H,19H2,(H,20,21,22)",C1=CC(=CC(=C1)N)C2=CC3=C(N2)N=CN=C3OC4=CC=CC(=C4)O,VPVLEBIVXZSOMQ-UHFFFAOYSA-N,9,3.2,4,1,NA,NA,NA,1,NA,NA,303,76,NA,NA,NA,76,NA,NA,3,6
9549295,"1-(2-Chloro-4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-propylurea",416.9,C20H21ClN4O4,"InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)",CCCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC3=CC(=C(C=C32)OC)OC)Cl,VPBYZLCHOKSGRX-UHFFFAOYSA-N,9,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
9549298,IKK Inhibitor VII,483.6,C28H29N5OS,"InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)",C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5,BWZJBXAPRCVCKQ-UHFFFAOYSA-N,9,5.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
9549326,3-Methylbut-2-enoyl-CoA,849.6,C26H42N7O17P3S,"InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1",CC(=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)C,BXIPALATIYNHJN-ZMHDXICWSA-N,8,-4.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,68,NA,136,NA,NA,2,3
9549889,"(7S,10S,13S)-10-(2-Amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-20-fluoro-18-nitro-9,12,15-trioxo-2,8,11,14-tetrazabicyclo[14.4.0]icosa-1(16),17,19-triene-7-carboxamide",537.5,C23H32FN7O7,"InChI=1S/C23H32FN7O7/c1-3-11(2)18-23(36)29-16(10-17(25)32)22(35)28-15(20(26)33)6-4-5-7-27-19-13(21(34)30-18)8-12(31(37)38)9-14(19)24/h8-9,11,15-16,18,27H,3-7,10H2,1-2H3,(H2,25,32)(H2,26,33)(H,28,35)(H,29,36)(H,30,34)/t11-,15-,16-,18-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCCNC2=C(C=C(C=C2F)[N+](=O)[O-])C(=O)N1)C(=O)N)CC(=O)N,QTVQNMSXDMDHNI-SLBDDTMCSA-N,2,0.2,1,2,NA,NA,NA,1,NA,NA,67,134,NA,NA,NA,67,NA,NA,3,4
9552058,"Pyruvaldehyde bis(N4,N4-dimethylthiosemicarbazone)",246.4,C7H14N6S2,"InChI=1S/C7H14N6S2/c1-5(11-13-7(15)9-3)4-10-12-6(14)8-2/h4H,1-3H3,(H2,8,12,14)(H2,9,13,15)/b10-4+,11-5+",C/C(=N\\NC(=S)NC)/C=N/NC(=S)NC,VEXRMMJOMMTPKJ-ZVSIBQGLSA-N,6,0,1,1,1,1,NA,2,NA,NA,75,75,75,75,NA,150,NA,NA,5,6
9552070,"(NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine",272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m0/s1",C[C@H](NCC(CN[C@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C,BPNZYADGDZPRTK-YMBLUDMBSA-N,1,1.4,5,4,NA,NA,NA,2,1,NA,395,316,NA,NA,NA,158,79,NA,4,12
9552071,Exametazime,272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1",C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C,BPNZYADGDZPRTK-UDUYQYQQSA-N,8,1.4,148,131,4,24,1,26,14,18,7986,7069,216,1295,54,1403,755,971,8,366
9552079,Chlorhexidine,505.4,C22H30Cl2N10,"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)",C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\\N)N)N)/N)Cl,GHXZTYHSJHQHIJ-UHFFFAOYSA-N,16,0.1,1,2,NA,1,NA,2,NA,NA,44,108,NA,44,NA,108,NA,NA,4,6
9553856,Furaltadone,324.29,C13H16N4O6,"InChI=1S/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7+",C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-],YVQVOQKFMFRVGR-VGOFMYFVSA-N,11,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
9554198,Unii-1YP2S94rvh,327.2,C16H20Cl2N2O,"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11?,12-,13-,16?/m1/s1",CN1C2CCC1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC,NRLIFEGHTNUYFL-MTKJPOGLSA-N,4,4.1,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
9560222,"3-((2,3-Dichlorophenyl)methylene)carbazamidine",231.08,C8H8Cl2N4,"InChI=1S/C8H8Cl2N4/c9-6-3-1-2-5(7(6)10)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+",C1=CC(=C(C(=C1)Cl)Cl)/C=N/N=C(N)N,WLTSTDGGFCQWTK-YIXHJXPBSA-N,9,1.7,NA,NA,2,NA,NA,1,NA,NA,NA,NA,191,NA,NA,96,NA,NA,2,3
9561277,N'-[(E)-Phenylmethylidene]benzohydrazide,224.26,C14H12N2O,"InChI=1S/C14H12N2O/c17-14(13-9-5-2-6-10-13)16-15-11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b15-11+",C1=CC=C(C=C1)/C=N/NC(=O)C2=CC=CC=C2,RISHSDLMXPLIHT-RVDMUPIBSA-N,5,2.6,2,NA,1,4,NA,5,NA,1,175,NA,88,350,NA,438,NA,88,5,13
9561298,Macrozemin,384.34,C13H24N2O11,"InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-",C/[N+](=N/COC1C(C(C(C(O1)COC2C(C(C(CO2)O)O)O)O)O)O)/[O-],DQCANINXHQSIAW-PFONDFGASA-N,4,-4.5,NA,1,NA,NA,NA,1,1,NA,NA,93,NA,NA,NA,93,93,NA,3,3
9561611,Sephin1,196.64,C8H9ClN4,"InChI=1S/C8H9ClN4/c9-7-4-2-1-3-6(7)5-12-13-8(10)11/h1-5H,(H4,10,11,13)/b12-5+",C1=CC=C(C(=C1)/C=N/N=C(N)N)Cl,PDWJALXSRRSUHR-LFYBBSHMSA-N,10,1.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,252,NA,NA,1,3
9567537,Mannich bases,780.8,C40H38F2N8O7,"InChI=1S/C40H38F2N8O7/c1-55-32-13-21(14-33(56-2)36(32)57-3)12-22-18-44-40(46-37(22)43)45-34-25-15-23(41)4-7-29(25)50(38(34)52)20-47-8-10-48(11-9-47)31-17-30-26(16-28(31)42)35(51)27(39(53)54)19-49(30)24-5-6-24/h4,7,13-19,24H,5-6,8-12,20H2,1-3H3,(H,53,54)(H2,43,44,46)/b45-34-",COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)/N=C\\3/C4=C(C=CC(=C4)F)N(C3=O)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C8CC8)F,RREANTFLPGEWEN-MBLPBCRHSA-N,4,3.1,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
9567750,Formazan,72.07,CH4N4,"InChI=1S/CH4N4/c2-4-1-5-3/h1-2H,3H2/b4-2?,5-1+",C(=N/N)\\N=N,VMGAPWLDMVPYIA-HIDZBRGKSA-N,5,0.7,13,NA,NA,3,NA,13,2,NA,738,NA,NA,170,NA,738,114,NA,4,31
9568077,"3-Pyridinecarboximidoyl chloride, N-[(2R)-2-hydroxy-3-(1-piperidinyl)propoxy]-, 1-oxide",313.78,C14H20ClN3O3,"InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1",C1CCN(CC1)C[C@H](CO/N=C(/C2=C[N+](=CC=C2)[O-])\\Cl)O,SGEIEGAXKLMUIZ-XUVDNFPMSA-N,9,1.2,NA,NA,NA,NA,NA,18,NA,NA,NA,NA,NA,NA,NA,1401,NA,NA,1,18
9568512,Thioacetazone,236.3,C10H12N4OS,"InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/b12-6+",CC(=O)NC1=CC=C(C=C1)/C=N/NC(=S)N,SRVJKTDHMYAMHA-WUXMJOGZSA-N,12,1,6,NA,NA,NA,NA,1,NA,NA,333,NA,NA,NA,NA,55,NA,NA,2,7
9568614,Esomeprazole,345.4,C17H19N3O3S,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1",CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C(N2)C=C(C=C3)OC,SUBDBMMJDZJVOS-DEOSSOPVSA-N,14,2.2,4,5,NA,NA,NA,NA,NA,NA,215,269,NA,NA,NA,NA,NA,NA,2,9
9570071,Aldicarb,190.27,C7H14N2O2S,"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+",CC(C)(/C=N/OC(=O)NC)SC,QGLZXHRNAYXIBU-WEVVVXLNSA-N,14,1.1,6,NA,NA,4,NA,10,1,NA,380,NA,NA,253,NA,633,63,NA,4,21
9570127,9-Hydroxyoctadecanoic acid,300.5,C18H36O3,"InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)",CCCCCCCCCC(CCCCCCCC(=O)O)O,RKHXDCVAPIMDMG-UHFFFAOYSA-N,7,6.5,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
9570177,C.I. Food Brown 3,608.6,C27H20N4O9S2,"InChI=1S/C27H20N4O9S2/c32-14-15-13-22(30-28-20-9-11-23(41(35,36)37)18-7-3-1-5-16(18)20)27(34)25(26(15)33)31-29-21-10-12-24(42(38,39)40)19-8-4-2-6-17(19)21/h1-13,28-29,32H,14H2,(H,35,36,37)(H,38,39,40)/b30-22+,31-25+",C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N/N=C/3\\C=C(C(=O)/C(=N\\NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)/C3=O)CO,QYZJZOXEQZLXDY-AIWRBXEOSA-N,3,3.3,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
9570438,Robenidine,334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+",C1=CC(=CC=C1/C=N/N/C(=N/N=C/C2=CC=C(C=C2)Cl)/N)Cl,MOOFYEJFXBSZGE-LQGKIZFRSA-N,14,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
9571002,Milameline,154.21,C8H14N2O,"InChI=1S/C8H14N2O/c1-10-5-3-4-8(7-10)6-9-11-2/h4,6H,3,5,7H2,1-2H3/b9-6+",CN1CCC=C(C1)/C=N/OC,YMMXHEYLRHNXAB-RMKNXTFCSA-N,9,0.7,7,1,NA,NA,NA,1,1,NA,602,86,NA,NA,NA,86,86,NA,4,10
9571036,"(1R,4S,4'E,5'S,6R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33?,34+,36-,37+/m0/s1",C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\\OC)/[C@@H](C(O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-BFPKLJSTSA-N,9,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
9571107,Gemifloxacin,389.4,C18H20FN5O4,"InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+",CO/N=C/1\\CN(CC1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F,ZRCVYEYHRGVLOC-HYARGMPZSA-N,15,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
9571836,Triapine,195.25,C7H9N5S,"InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+",C1=CC(=C(N=C1)/C=N/NC(=S)N)N,XMYKNCNAZKMVQN-NYYWCZLTSA-N,11,-0.2,1,NA,NA,NA,NA,3,NA,NA,68,NA,NA,NA,NA,205,NA,NA,2,4
9572792,"beta-D-Glucopyranoside, (methyl-ONN-azoxy)methyl",252.22,C8H16N2O7,"InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-",C/[N+](=N/COC1C(C(C(C(O1)CO)O)O)O)/[O-],YHLRMABUJXBLCK-KTKRTIGZSA-N,10,-2.6,10,19,NA,3,NA,22,18,1,713,1355,NA,214,NA,1569,1284,71,6,73
9573169,"beta-D-Glucopyranose, 1-[N-(sulfooxy)-3-butenimidate], monopotassium salt",359.4,C10H17NO9S2,"InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+",C=CC/C(=N\\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O,PHZOWSSBXJXFOR-IZZDOVSWSA-N,4,-1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,1,2
9573924,N-Methyl-N''-9-phenanthrylimidodicarbonimidic diamide,291.35,C17H17N5,"InChI=1S/C17H17N5/c1-20-16(18)22-17(19)21-15-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)15/h2-10H,1H3,(H5,18,19,20,21,22)",CN=C(N)/N=C(\\N)/NC1=CC2=CC=CC=C2C3=CC=CC=C31,HPIFGVIJVOGIGI-UHFFFAOYSA-N,5,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9574101,Ximelagatran,473.6,C24H35N5O5,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1",CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)/C(=N/O)/N,ZXIBCJHYVWYIKI-PZJWPPBQSA-N,11,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
9574343,Ancriviroc,557.5,C28H37BrN4O3,"InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+",CCO/N=C(/C1CCN(CC1)C2(CCN(CC2)C(=O)C3=C(C=C[N+](=C3C)[O-])C)C)\\C4=CC=C(C=C4)Br,ZGDKVKUWTCGYOA-URGPHPNLSA-N,10,4.3,NA,1,NA,NA,NA,1,NA,NA,NA,79,NA,NA,NA,79,NA,NA,2,2
9576089,(+)-L-Alliin,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1",C=CC[S@](=O)C[C@@H](C(=O)O)N,XUHLIQGRKRUKPH-DYEAUMGKSA-N,7,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
9576412,Fenpyroximate,421.5,C24H27N3O4,"InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+",CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,YYJNOYZRYGDPNH-MFKUBSTISA-N,15,4.9,NA,NA,NA,4,NA,NA,3,NA,NA,NA,NA,306,NA,NA,230,NA,2,7
9576771,"N-[(E)-[(4R,7As)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]benzamide",445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23-,25?,26?/m1/s1",C=CCN1CCC23[C@H]4/C(=N/NC(=O)C5=CC=CC=C5)/CCC2([C@H]1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-XNRFFRJZSA-N,3,3.5,NA,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,2,2
9576780,"(Z)-Methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxymethylimino]ammonium",384.34,C13H24N2O11,"InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14-/t5-,6-,7+,8-,9+,10-,11-,12+,13-/m1/s1",C/[N+](=N/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-],DQCANINXHQSIAW-PIPPMKSRSA-N,3,-4.5,NA,1,NA,NA,NA,1,1,NA,NA,93,NA,NA,NA,93,93,NA,3,3
9576787,Triacsin c,207.27,C11H17N3O,"InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)/b5-4+,8-7+,10-9+,12-11+",CCC/C=C/C/C=C/C=C/C=N/NN=O,NKTGCVUIESDXPU-YLEPRARLSA-N,9,3.4,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
9576811,Pugnac,353.33,C15H19N3O7,"InChI=1S/C15H19N3O7/c1-8(20)16-11-13(22)12(21)10(7-19)24-14(11)18-25-15(23)17-9-5-3-2-4-6-9/h2-6,10-13,19,21-22H,7H2,1H3,(H,16,20)(H,17,23)/b18-14-/t10-,11-,12-,13-/m1/s1",CC(=O)N[C@@H]\\1[C@H]([C@@H]([C@H](O/C1=N\\OC(=O)NC2=CC=CC=C2)CO)O)O,PBLNJFVQMUMOJY-JXZOILRNSA-N,9,-0.3,8,NA,NA,NA,NA,2,NA,NA,579,NA,NA,NA,NA,145,NA,NA,2,10
9576867,"Hydrazinecarboximidamide, 2,2'-(1,2-ethanediylidene)bis(N-(3-aminopropyl)-",284.37,C10H24N10,"InChI=1S/C10H24N10/c11-3-1-5-15-9(13)19-17-7-8-18-20-10(14)16-6-2-4-12/h7-8H,1-6,11-12H2,(H3,13,15,19)(H3,14,16,20)/b17-7+,18-8+",C(CN=C(N/N=C/C=N/NC(=NCCCN)N)N)CN,LDNCWSAHVWXJNF-ZEELXFFVSA-N,4,-2.9,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,266,NA,89,NA,NA,2,4
9576891,Bimoclomol,297.78,C14H20ClN3O2,"InChI=1S/C14H20ClN3O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2/b17-14-",C1CCN(CC1)CC(CO/N=C(/C2=CN=CC=C2)\\Cl)O,NMOVJBAGBXIKCG-VKAVYKQESA-N,7,2.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,1,2
9576894,3-Hydroxy-7-(hydroxyimino)cholanic acid,405.6,C24H39NO4,"InChI=1S/C24H39NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(26)12-15(23)13-20(22)25-29/h14-19,22,26,29H,4-13H2,1-3H3,(H,27,28)/b25-20-/t14-,15?,16?,17-,18+,19+,22+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2/C(=N\\O)/CC4[C@@]3(CCC(C4)O)C)C,BTJWQMQHCORTED-MBKKHDIZSA-N,3,4.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
9576912,Binodenoson,391.4,C17H25N7O4,"InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1",C1CCC(CC1)/C=N/NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N,XJFMHMFFBSOEPR-DNZQAUTHSA-N,12,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
9576952,Acetophenone phenylhydrazone,210.27,C14H14N2,"InChI=1S/C14H14N2/c1-12(13-8-4-2-5-9-13)15-16-14-10-6-3-7-11-14/h2-11,16H,1H3/b15-12+",C/C(=N\\NC1=CC=CC=C1)/C2=CC=CC=C2,CPSCIFXVLXCFIQ-NTCAYCPXSA-N,4,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9577221,Asoprisnil,449.6,C28H35NO4,"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1",C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N/O,GJMNAFGEUJBOCE-MEQIQULJSA-N,10,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
9577379,L-Sulforaphane,177.3,C6H11NOS2,"InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1",C[S@@](=O)CCCCN=C=S,SUVMJBTUFCVSAD-SNVBAGLBSA-N,7,1.4,2,NA,1,1,NA,3,NA,NA,153,NA,76,76,NA,229,NA,NA,4,7
9577952,"(NE)-N-[3-[[2,2-dimethyl-3-[[(3E)-3-oxidoiminobutan-2-yl]amino]propyl]amino]butan-2-ylidene]hydroxylamine",271.38,C13H27N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/p-1/b16-11+,17-12+",CC(/C(=N/O)/C)NCC(C)(C)CNC(C)/C(=N/[O-])/C,BPNZYADGDZPRTK-MAEUFBSDSA-M,0,0.8,14,9,NA,1,NA,2,1,NA,1025,659,NA,73,NA,146,73,NA,5,27
9577985,"(E)-1-[(1R,2R,3S,5R)-3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine",327.2,C16H20Cl2N2O,"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12-,13-,16-/m1/s1",CN1[C@@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC,NRLIFEGHTNUYFL-ATMXIDBISA-N,0,4.1,NA,NA,NA,3,1,NA,1,NA,NA,NA,NA,279,93,NA,93,NA,3,5
9577995,Sabcomeline,193.25,C10H15N3O,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10+/t9-/m0/s1",CO/N=C(\\C#N)/[C@H]1CN2CCC1CC2,IQWCBYSUUOFOMF-QTLFRQQHSA-N,8,1,7,NA,NA,NA,NA,NA,NA,NA,597,NA,NA,NA,NA,NA,NA,NA,1,7
9578005,Dexlansoprazole,369.4,C16H14F3N3O2S,"InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1",CC1=C(C=CN=C1C[S@@](=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F,MJIHNNLFOKEZEW-RUZDIDTESA-N,12,2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
9578507,Selamectin,770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-XHKIUTQPSA-N,11,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
9578570,Trifloxystrobin,408.4,C20H19F3N2O4,"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18-",C/C(=N\\OCC1=CC=CC=C1/C(=N/OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F,ONCZDRURRATYFI-QTCHDTBASA-N,15,4.9,1,NA,1,1,NA,1,NA,NA,72,NA,72,72,NA,72,NA,NA,4,4
9579578,(r)-Omeprazole,345.4,C17H19N3O3S,"InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m1/s1",CC1=CN=C(C(=C1OC)C)C[S@@](=O)C2=NC3=C(N2)C=C(C=C3)OC,SUBDBMMJDZJVOS-XMMPIXPASA-N,11,2.2,4,5,NA,NA,NA,NA,NA,NA,215,269,NA,NA,NA,NA,NA,NA,2,9
9600409,Citco,436.7,C19H12Cl3N3OS,"InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+",C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl,ZQWBOKJVVYNKTL-AUEPDCJTSA-N,9,7.3,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
9601084,Naloxone benzoylhydrazone,445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20-,23+,25+,26-/m1/s1",C=CCN1CC[C@]23[C@@H]4/C(=N/NC(=O)C5=CC=CC=C5)/CC[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-XTNAHFASSA-N,8,3.5,1,1,NA,NA,NA,NA,1,NA,79,79,NA,NA,NA,NA,79,NA,3,3
9601086,"[(3E,8R,9S,10R,13S,14S,17S)-13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23+/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34,KIQQMECNKUGGKA-YLONDYRMSA-N,10,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
9601226,Fosinopril,563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39-/m1/s1",CCC(=O)O[C@H](C(C)C)O[P@](=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-XYGFDPSESA-N,13,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
9604461,"(1R,4S,4'E,6R,10E,14E,16E,21R)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22?,26?,28?,29-,30-,32+,33?,34?,36-,37?/m0/s1",CC\\1C/C(=C/CC2C[C@@H](C[C@@]3(O2)C/C(=N\\OC)/C(C(O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H](C5C4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-UBOCAARVSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
9604971,UNII-08AF38N151 component CNNZLFXCUQLKOB-QLLCUVANSA-N,239.3,C15H16N2O,"InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+/i2-1",CC1=NC(=CC=C1)C#CC2=C/C(=N/O[11CH3])/CCC2,CNNZLFXCUQLKOB-QLLCUVANSA-N,3,2.4,3,NA,2,1,NA,1,NA,NA,229,NA,153,76,NA,76,NA,NA,4,7
9614919,Brasofensine,327.2,C16H20Cl2N2O,"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1",CN1[C@H]2CC[C@@H]1[C@@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)/C=N/OC,NRLIFEGHTNUYFL-QJDHNRDASA-N,7,4.1,NA,NA,NA,4,1,NA,1,NA,NA,NA,NA,365,93,NA,93,NA,3,6
9615346,"7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12+",C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-FSJBWODESA-O,2,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
9615347,7-(((2-Amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(((5-(carboxymethyl)-4-methyl-2-thiazolyl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid,584.7,C20H20N6O7S4,"InChI=1S/C20H20N6O7S4/c1-7-10(3-11(27)28)37-20(22-7)36-5-8-4-34-17-13(16(30)26(17)14(8)18(31)32)24-15(29)12(25-33-2)9-6-35-19(21)23-9/h6,13,17H,3-5H2,1-2H3,(H2,21,23)(H,24,29)(H,27,28)(H,31,32)/b25-12+",CC1=C(SC(=N1)SCC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O)CC(=O)O,XDZKBRJLTGRPSS-BRJLIKDPSA-N,6,0.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
9628905,"3,5-Diphenyl-1-(4,5-dimethyl-2-thiazolyl)formazan",335.4,C18H17N5S,"InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-22-17(15-9-5-3-6-10-15)21-20-16-11-7-4-8-12-16/h3-12,20H,1-2H3/b21-17-,23-22?",CC1=C(SC(=N1)N=N/C(=N\\NC2=CC=CC=C2)/C3=CC=CC=C3)C,GIFKVQOPAJDJLO-YQHXDJBWSA-N,5,5.9,8,NA,NA,NA,NA,7,NA,NA,594,NA,NA,NA,NA,520,NA,NA,2,15
9639427,"2-((5'-(4-Hydroxyphenyl)-2,2'-bithiophen-5-yl)methylene)malononitrile",334.4,C18H10N2OS2,"InChI=1S/C18H10N2OS2/c19-10-12(11-20)9-15-5-6-17(22-15)18-8-7-16(23-18)13-1-3-14(21)4-2-13/h1-9,21H",C1=CC(=CC=C1C2=CC=C(S2)C3=CC=C(S3)C=C(C#N)C#N)O,KLFRZDOQQDHVSS-UHFFFAOYSA-N,7,4.4,2,NA,NA,1,NA,3,NA,NA,179,NA,NA,90,NA,269,NA,NA,3,6
9661141,Vacuolin-1,577.4,C26H24IN7O,"InChI=1S/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18-19H,14-17H2,(H,29,30,31,32)/b28-19+",C1COCCN1C2=NC(=NC(=N2)N/N=C/C3=CC(=CC=C3)I)N(C4=CC=CC=C4)C5=CC=CC=C5,JMEJTSRAQUFNOP-TURZUDJPSA-N,6,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9690109,Armodafinil,273.4,C15H15NO2S,"InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)/t19-/m1/s1",C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@](=O)CC(=O)N,YFGHCGITMMYXAQ-LJQANCHMSA-N,13,1.7,2,1,NA,2,NA,NA,1,2,133,67,NA,133,NA,NA,67,133,5,8
9776841,Phosphatidylinositol-3-phosphate,953.1,C46H82O16P2,"InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)42(50)45(44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41?,42?,43?,44?,45-,46+/m1/s1",CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,UBXIJOJXUFYNRG-RJKBCLGNSA-N,3,8.9,6,NA,NA,3,NA,7,NA,NA,411,NA,NA,205,NA,479,NA,NA,3,16
9776843,Phosphatidylinositol-5-phosphate,953.1,C46H82O16P2,"InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)42(50)45(44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41-,42?,43?,44?,45?,46-/m1/s1",CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1C([C@@H](C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,UBXIJOJXUFYNRG-MPJQEMCDSA-N,5,8.9,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,370,NA,NA,1,5
9793807,"3,3-Diethylpyrrolidin-2-one",141.21,C8H15NO,"InChI=1S/C8H15NO/c1-3-8(4-2)5-6-9-7(8)10/h3-6H2,1-2H3,(H,9,10)",CCC1(CCNC1=O)CC,WYPUMACPRYGQOM-UHFFFAOYSA-N,7,1.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9793848,S-Nitrosocysteine,150.16,C3H6N2O3S,"InChI=1S/C3H6N2O3S/c4-2(3(6)7)1-9-5-8/h2H,1,4H2,(H,6,7)/t2-/m0/s1",C([C@@H](C(=O)O)N)SN=O,XOWVFANEOZMPKG-REOHCLBHSA-N,9,-3.4,3,NA,1,1,NA,9,NA,NA,200,NA,67,67,NA,600,NA,NA,4,14
9793869,(r)-n-(2-Heptyl)-propargylamine,153.26,C10H19N,"InChI=1S/C10H19N/c1-4-6-7-8-10(3)11-9-5-2/h2,10-11H,4,6-9H2,1,3H3/t10-/m1/s1",CCCCC[C@@H](C)NCC#C,AGQBAKDLUADXOF-SNVBAGLBSA-N,2,2.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
9793905,S-Allyl-L-cysteine,161.22,C6H11NO2S,"InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1",C=CCSC[C@@H](C(=O)O)N,ZFAHNWWNDFHPOH-YFKPBYRVSA-N,11,-2.1,18,6,3,4,NA,18,1,NA,1142,381,190,254,NA,1142,63,NA,6,50
9794159,3-(Prop-2-en-1-yldisulfanyl)-L-alanine,193.3,C6H11NO2S2,"InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1",C=CCSSC[C@@H](C(=O)O)N,WYQZZUUUOXNSCS-YFKPBYRVSA-N,6,-2,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
9794203,Lanicemine,198.26,C13H14N2,"InChI=1S/C13H14N2/c14-13(11-6-2-1-3-7-11)10-12-8-4-5-9-15-12/h1-9,13H,10,14H2/t13-/m0/s1",C1=CC=C(C=C1)[C@H](CC2=CC=CC=N2)N,FWUQWDCOOWEXRY-ZDUSSCGKSA-N,8,1.7,1,NA,1,NA,NA,5,NA,NA,93,NA,93,NA,NA,378,NA,NA,3,7
9794218,2-Methyl-4-(pyridin-3-ylethynyl)thiazole,200.26,C11H8N2S,"InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,1H3",CC1=NC(=CS1)C#CC2=CN=CC=C2,NRBNGHCYDWUVLC-UHFFFAOYSA-N,8,2.3,2,NA,4,17,2,12,10,1,135,NA,270,1149,135,811,676,68,7,48
9794358,Clasto-lactacystin beta-lactone,213.23,C10H15NO4,"InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6+,7+,10-/m1/s1",C[C@@H]1[C@H]2[C@](C(=O)O2)(NC1=O)[C@H](C(C)C)O,FWPWHHUJACGNMZ-NBBQQVJHSA-N,9,0.7,2,NA,NA,2,NA,1,1,NA,157,NA,NA,157,NA,78,78,NA,4,6
9794392,"Spiro[1-azabicyclo[2.2.2]octane-3,2'(3'H)-furo[2,3-b]pyridine], (2'R)-",216.28,C13H16N2O,"InChI=1S/C13H16N2O/c1-2-10-8-13(16-12(10)14-5-1)9-15-6-3-11(13)4-7-15/h1-2,5,11H,3-4,6-9H2/t13-/m0/s1",C1CN2CCC1[C@@]3(C2)CC4=C(O3)N=CC=C4,OCKIPDMKGPYYJS-ZDUSSCGKSA-N,9,1.6,3,NA,NA,1,NA,NA,NA,NA,266,NA,NA,89,NA,NA,NA,NA,2,4
9794485,Atagabalin,185.26,C10H19NO2,"InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1",C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN,IUVMAUQEZFTTFB-YUMQZZPRSA-N,9,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9794806,(Inverted exclamation markA)-Huperzine A,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15-/m0/s1",C/C=C/1\\[C@@H]2CC3=C([C@@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-HZRLMBICSA-N,11,0,243,44,NA,2,NA,40,NA,1,15078,2730,NA,124,NA,2482,NA,62,5,330
9794897,[4]-Shogaol,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+",CCC/C=C/C(=O)CCC1=CC(=C(C=C1)O)OC,PHHDVGGCTAPBHF-AATRIKPKSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9795056,Radafaxine,255.74,C13H18ClNO2,"InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1",C[C@H]1[C@@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O,RCOBKSKAZMVBHT-TVQRCGJNSA-N,10,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
9795278,"Benzamide, N-(3R)-1-azabicyclo[2.2.2]oct-3-yl-4-chloro-",264.75,C14H17ClN2O,"InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)/t13-/m0/s1",C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(C=C3)Cl,WECKJONDRAUFDD-ZDUSSCGKSA-N,9,2.4,25,7,NA,7,NA,17,NA,NA,1667,467,NA,467,NA,1134,NA,NA,4,56
9795739,Pridopidine,281.4,C15H23NO2S,"InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3",CCCN1CCC(CC1)C2=CC(=CC=C2)S(=O)(=O)C,YGKUEOZJFIXDGI-UHFFFAOYSA-N,9,2.6,4,NA,49,3,NA,22,3,NA,286,NA,3506,215,NA,1574,215,NA,5,81
9795741,"Piperidine, 3-(3-(methylsulfonyl)phenyl)-1-propyl-, (S)-",281.4,C15H23NO2S,"InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1",CCCN1CCC[C@H](C1)C2=CC(=CC=C2)S(=O)(=O)C,GZVBVBMMNFIXGE-CQSZACIVSA-N,10,2.6,NA,1,6,6,NA,2,3,NA,NA,76,458,458,NA,153,229,NA,5,18
9795883,"Methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate",286.4,C18H22O3,"InChI=1S/C18H22O3/c1-17-9-6-10-18(2,16(20)21-3)15(17)11-14(19)12-7-4-5-8-13(12)17/h4-5,7-8,15H,6,9-11H2,1-3H3/t15-,17-,18-/m1/s1",C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=CC=CC=C23)(C)C(=O)OC,VLZCYMUKCICBKI-KBAYOESNSA-N,1,3.7,1,1,NA,1,NA,NA,NA,NA,87,87,NA,87,NA,NA,NA,NA,3,3
9796068,Iniparib,292.03,C7H5IN2O3,"InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)",C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I,MDOJTZQKHMAPBK-UHFFFAOYSA-N,11,1.3,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
9796110,4-[4-(4-Benzylpiperidino)-1-butynyl]-1H-imidazole,293.4,C19H23N3,"InChI=1S/C19H23N3/c1-2-6-17(7-3-1)14-18-9-12-22(13-10-18)11-5-4-8-19-15-20-16-21-19/h1-3,6-7,15-16,18H,5,9-14H2,(H,20,21)",C1CN(CCC1CC2=CC=CC=C2)CCC#CC3=CN=CN3,CXSBVUAWHYXWQZ-UHFFFAOYSA-N,6,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9796175,"2-Hydroxy-8,9-Dimethoxy-6h-Isoindolo[2,1-A]indol-6-One",295.29,C17H13NO4,"InChI=1S/C17H13NO4/c1-21-15-7-11-12(8-16(15)22-2)17(20)18-13-4-3-10(19)5-9(13)6-14(11)18/h3-8,19H,1-2H3",COC1=C(C=C2C(=C1)C3=CC4=C(N3C2=O)C=CC(=C4)O)OC,IRPIYZBBHNVOHO-UHFFFAOYSA-N,4,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9796294,"(1S,4S,5R,8S,9R,10S,12R,13R)-10-Methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15+,16-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-WJMRQGARSA-N,14,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
9796365,"Ergoline-8-methanol,10-methoxy-1,6-dimethyl-, (8b)-",300.4,C18H24N2O2,"InChI=1S/C18H24N2O2/c1-19-10-13-7-16-18(22-3,8-12(11-21)9-20(16)2)14-5-4-6-15(19)17(13)14/h4-6,10,12,16,21H,7-9,11H2,1-3H3/t12-,16-,18+/m1/s1",CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)CO,LVXVIPZBNJSUKL-NJAPINKUSA-N,6,1.4,2,1,NA,NA,NA,1,NA,NA,166,83,NA,NA,NA,83,NA,NA,3,4
9796450,Glutamylarginine,303.32,C11H21N5O5,"InChI=1S/C11H21N5O5/c12-6(3-4-8(17)18)9(19)16-7(10(20)21)2-1-5-15-11(13)14/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15)/t6-,7-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)CN=C(N)N,MPZWMIIOPAPAKE-BQBZGAKWSA-N,5,-5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,1,1
9796528,"N-[[(6Ar,9S)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]-N-methylprop-2-yn-1-amine",305.4,C20H23N3,"InChI=1S/C20H23N3/c1-4-8-22(2)12-14-9-17-16-6-5-7-18-20(16)15(11-21-18)10-19(17)23(3)13-14/h1,5-7,9,11,14,19,21H,8,10,12-13H2,2-3H3/t14-,19+/m0/s1",CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)CN(C)CC#C,YBCGYAGNYOYLDH-IFXJQAMLSA-N,5,3,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,89,NA,NA,177,NA,2,3
9796631,Rac 5-Hydroxy Propentofylline,308.38,C15H24N4O3,"InChI=1S/C15H24N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10-11,20H,4-9H2,1-3H3",CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(C)O,CERFGCPAKWKZEK-UHFFFAOYSA-N,4,1.2,2,2,NA,NA,NA,NA,NA,NA,186,186,NA,NA,NA,NA,NA,NA,2,4
9796708,"1,7-Bis(4-hydroxyphenyl)-1-heptene-3,5-dione",310.3,C19H18O4,"InChI=1S/C19H18O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,20-21H,6,12-13H2/b11-5+",C1=CC(=CC=C1CCC(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,AWUBJLRYWHOLFW-VZUCSPMQSA-N,5,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9796792,Tetrahydrobisdemethoxydiferuloylmethane,312.4,C19H20O4,"InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2",C1=CC(=CC=C1CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O,KTRRXJQAOOYSDA-UHFFFAOYSA-N,6,2.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
9797017,"L-Homocysteine, S-(2-((1-iminoethyl)amino)ethyl)-",219.31,C8H17N3O2S,"InChI=1S/C8H17N3O2S/c1-6(9)11-3-5-14-4-2-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m0/s1",CC(=NCCSCC[C@@H](C(=O)O)N)N,MOLOJNHYNHBPCW-ZETCQYMHSA-N,9,-3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
9797080,Ebalzotan,318.5,C19H30N2O2,"InChI=1S/C19H30N2O2/c1-6-10-21(14(4)5)15-11-17-16(19(22)20-13(2)3)8-7-9-18(17)23-12-15/h7-9,13-15H,6,10-12H2,1-5H3,(H,20,22)/t15-/m1/s1",CCCN([C@@H]1CC2=C(C=CC=C2OC1)C(=O)NC(C)C)C(C)C,UEAKCKJAKUFIQP-OAHLLOKOSA-N,7,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
9797271,"1-Pyrrolidinebutanamide,N-[(4-chlorophenyl)methyl]-2-formyl-g-oxo-, (S)",322.78,C16H19ClN2O3,"InChI=1S/C16H19ClN2O3/c17-13-5-3-12(4-6-13)10-18-15(21)7-8-16(22)19-9-1-2-14(19)11-20/h3-6,11,14H,1-2,7-10H2,(H,18,21)/t14-/m0/s1",C1C[C@H](N(C1)C(=O)CCC(=O)NCC2=CC=C(C=C2)Cl)C=O,KGDFDVHLEYUZLN-AWEZNQCLSA-N,7,1.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9797360,"4-Bromophenyl 1,4-diazabicyclo(3.2.2)nonane-4-carboxylate",325.2,C14H17BrN2O2,"InChI=1S/C14H17BrN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2",C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br,RXLOZRCLQMJJLC-UHFFFAOYSA-N,10,2.7,15,NA,NA,1,NA,NA,NA,NA,1171,NA,NA,78,NA,NA,NA,NA,2,16
9797647,Himbeline,331.5,C21H33NO2,"InChI=1S/C21H33NO2/c1-13-6-5-8-16(22-13)10-11-18-17-9-4-3-7-15(17)12-19-20(18)14(2)24-21(19)23/h10-11,13-20,22H,3-9,12H2,1-2H3/b11-10+/t13-,14+,15-,16+,17+,18-,19+,20-/m1/s1",C[C@@H]1CCC[C@H](N1)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,GEQKTSPOTKEYOG-RQEHFGSBSA-N,2,4.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9798038,"[(13S,17R)-17-Ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17?,18?,19?,20?,21-,22-/m0/s1",CC(=O)O[C@]1(CCC2[C@@]1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,IMONTRJLAWHYGT-OGKXSSEESA-N,9,3.5,2,1,NA,NA,NA,NA,NA,NA,130,65,NA,NA,NA,NA,NA,NA,2,3
9798234,(4R)-3-(2-Indanacetyl)-4-(1-pyrrolidinecarbonyl)thiazolidine,344.5,C19H24N2O2S,"InChI=1S/C19H24N2O2S/c22-18(11-14-9-15-5-1-2-6-16(15)10-14)21-13-24-12-17(21)19(23)20-7-3-4-8-20/h1-2,5-6,14,17H,3-4,7-13H2/t17-/m0/s1",C1CCN(C1)C(=O)[C@@H]2CSCN2C(=O)CC3CC4=CC=CC=C4C3,GDOVFSONSLOIAK-KRWDZBQOSA-N,7,2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
9798547,"6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-N-methyl-3-pyridinecarboxamide",351.4,C21H25N3O2,"InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)",CNC(=O)C1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2,WROHEWWOCPRMIA-UHFFFAOYSA-N,10,3.2,9,6,1,NA,NA,2,NA,1,722,482,80,NA,NA,161,NA,80,5,19
9798553,1-((S)-1-((3S)-2-Hydroxy-tetrahydrofuran-3-ylamino)-4-methyl-1-oxopentan-2-yl)-3-phenylthiourea,351.5,C17H25N3O3S,"InChI=1S/C17H25N3O3S/c1-11(2)10-14(15(21)19-13-8-9-23-16(13)22)20-17(24)18-12-6-4-3-5-7-12/h3-7,11,13-14,16,22H,8-10H2,1-2H3,(H,19,21)(H2,18,20,24)/t13-,14-,16?/m0/s1",CC(C)C[C@@H](C(=O)N[C@H]1CCOC1O)NC(=S)NC2=CC=CC=C2,DFTOOBKXSNAAPW-ADTLFGHVSA-N,7,2.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9798666,Cryptochlorogenic acid,354.31,C16H18O9,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1",C1[C@H](C([C@@H](CC1(C(=O)O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O,GYFFKZTYYAFCTR-AVXJPILUSA-N,6,-0.4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
9798973,Bay 41-2272,360.4,C20H17FN6,"InChI=1S/C20H17FN6/c21-16-6-2-1-4-13(16)11-27-20-14(5-3-9-23-20)17(26-27)19-24-10-15(12-7-8-12)18(22)25-19/h1-6,9-10,12H,7-8,11H2,(H2,22,24,25)",C1CC1C2=CN=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F,ATOAHNRJAXSBOR-UHFFFAOYSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
9799188,"2-Cyclohexen-1-one, 3-(15-hydroxypentadecyl)-2,4,4-trimethyl-",364.6,C24H44O2,"InChI=1S/C24H44O2/c1-21-22(24(2,3)19-18-23(21)26)17-15-13-11-9-7-5-4-6-8-10-12-14-16-20-25/h25H,4-20H2,1-3H3",CC1=C(C(CCC1=O)(C)C)CCCCCCCCCCCCCCCO,FGMAOXGOTRUOKJ-UHFFFAOYSA-N,5,7.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9799284,Roluperidone,366.4,C22H23FN2O2,"InChI=1S/C22H23FN2O2/c23-19-7-5-17(6-8-19)21(26)15-24-11-9-16(10-12-24)13-25-14-18-3-1-2-4-20(18)22(25)27/h1-8,16H,9-15H2",C1CN(CCC1CN2CC3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)F,RNRYULFRLCBRQS-UHFFFAOYSA-N,5,3.2,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,NA,NA,2,2
9799386,3-O-Feruloylquinic acid,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)O)O)O,RAGZUCNPTLULOL-KJJWLSQTSA-N,8,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
9799453,"N-(6-((2,4-Difluorophenyl)thio)-2,3-dihydro-1-oxo-1H-inden-5-yl)methanesulfonamide",369.4,C16H13F2NO3S2,"InChI=1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3",CS(=O)(=O)NC1=C(C=C2C(=C1)CCC2=O)SC3=C(C=C(C=C3)F)F,HDUWKQUHMUSICC-UHFFFAOYSA-N,9,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
9800113,"4-[3-(1-Methylethyl)-5-(6-phenyl-3-pyridinyl)-4H-1,2,4-triazol-4-yl]-2,1,3-benzoxadiazole",382.4,C22H18N6O,"InChI=1S/C22H18N6O/c1-14(2)21-24-25-22(28(21)19-10-6-9-18-20(19)27-29-26-18)16-11-12-17(23-13-16)15-7-4-3-5-8-15/h3-14H,1-2H3",CC(C)C1=NN=C(N1C2=CC=CC3=NON=C32)C4=CN=C(C=C4)C5=CC=CC=C5,FQGLDGKVKDPVLO-UHFFFAOYSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9800166,N-Acetyl-D-lactosamine,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O,KFEUJDWYNGMDBV-RPHKZZMBSA-N,6,-4.7,2,1,1,NA,NA,1,NA,NA,118,59,59,NA,NA,59,NA,NA,4,5
9800175,CID 9800175,383.4,C19H30NO5P,"InChI=1S/C19H30NO5P/c1-14(16-8-5-9-17(10-16)19(22)23)20-11-18(21)13-26(24,25)12-15-6-3-2-4-7-15/h5,8-10,14-15,18,20-21H,2-4,6-7,11-13H2,1H3,(H,22,23)(H,24,25)/t14-,18+/m1/s1",C[C@H](C1=CC(=CC=C1)C(=O)O)NC[C@@H](CP(=O)(CC2CCCCC2)O)O,JCFULPDIJOVUHP-KDOFPFPSSA-N,7,-0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
9800306,Amsilarotene,385.6,C20H27NO3Si2,"InChI=1S/C20H27NO3Si2/c1-25(2,3)17-11-15(12-18(13-17)26(4,5)6)19(22)21-16-9-7-14(8-10-16)20(23)24/h7-13H,1-6H3,(H,21,22)(H,23,24)",C[Si](C)(C)C1=CC(=CC(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)[Si](C)(C)C,VVTNSTLJOVCBDL-UHFFFAOYSA-N,10,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
9800961,"Pyrrolo(3,2-b)pyrrol-2(1H)-one, hexahydro-3-(1-methylethyl)-1-(methylsulfonyl)-4-((2E)-1-oxo-4-(1-piperidinyl)-2-butenyl)-, (3S,3aS,6aR)-",397.5,C19H31N3O4S,"InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1",CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)C,NDNKNUMSTIMSHQ-URZKGLGPSA-N,6,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
9801640,Piclozotan,409.9,C23H24ClN3O2,"InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2",C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl,URMTUEWUIGOJBW-UHFFFAOYSA-N,12,3.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,2,2
9802006,Deoxyschisandrin,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m0/s1",C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC,JEJFTTRHGBKKEI-KBPBESRZSA-N,4,5.3,2,NA,NA,NA,NA,1,NA,NA,161,NA,NA,NA,NA,81,NA,NA,2,3
9802422,"(2r,4Ar,6r,7r,7as)-6-(6-Amino-8-Bromo-9h-Purin-9-Yl)tetrahydro-4h-Furo[3,2-D][1,3,2]dioxaphosphinine-2,7-Diol 2-Sulfide",424.17,C10H11BrN5O5PS,"InChI=1S/C10H11BrN5O5PS/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,17H,1H2,(H,18,23)(H2,12,13,14)/t3-,5-,6-,9-,22?/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=S)(O1)O,RBORURQQJIQWBS-QVRNUERCSA-N,6,0.2,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,150,NA,NA,2,3
9802636,"N-[3,5-Bis(trifluoromethyl)phenyl]-5-bromo-2-hydroxy-benzamide",428.12,C15H8BrF6NO2,"InChI=1S/C15H8BrF6NO2/c16-9-1-2-12(24)11(6-9)13(25)23-10-4-7(14(17,18)19)3-8(5-10)15(20,21)22/h1-6,24H,(H,23,25)",C1=CC(=C(C=C1Br)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O,RHNWUOJJYHDFQF-UHFFFAOYSA-N,5,6.3,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
9803242,"2-[(3-Hexoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-methylamino]pyrimidine-5-carboxylic acid",439.6,C26H37N3O3,"InChI=1S/C26H37N3O3/c1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31/h14-17H,7-13H2,1-6H3,(H,30,31)",CCCCCCOC1=C(C=C2C(=C1)C(CCC2(C)C)(C)C)N(C)C3=NC=C(C=N3)C(=O)O,JJUUTJCZMGZJDZ-UHFFFAOYSA-N,7,7.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
9803433,MK-0752,442.9,C21H21ClF2O4S,"InChI=1S/C21H21ClF2O4S/c22-15-2-5-17(6-3-15)29(27,28)21(18-13-16(23)4-7-19(18)24)11-9-14(10-12-21)1-8-20(25)26/h2-7,13-14H,1,8-12H2,(H,25,26)",C1CC(CCC1CCC(=O)O)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl,XCGJIFAKUZNNOR-UHFFFAOYSA-N,10,4.7,3,NA,NA,NA,NA,NA,NA,NA,241,NA,NA,NA,NA,NA,NA,NA,1,3
9803475,"8-(1-Naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-3-acetic acid Methyl Ester",443.5,C27H29N3O3,"InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3",COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5,AQMPIDSGLFVVPL-UHFFFAOYSA-N,7,4.5,NA,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,2,2
9803790,3beta-(4-Iodophenyl)tropane-2beta-carboxylic acid isopropyl ester,413.3,C18H24INO2,"InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14-,15+,16+,17-/m0/s1",CC(C)OC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1C3=CC=C(C=C3)I,ZAQLTGAFVMGUMB-HZMVEIRTSA-N,4,4.1,NA,NA,1,9,NA,2,3,NA,NA,NA,78,706,NA,157,235,NA,4,15
9803963,Endurobol,453.5,C21H18F3NO3S2,"InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)",CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O,YDBLKRPLXZNVNB-UHFFFAOYSA-N,11,5.9,2,NA,NA,4,NA,5,NA,NA,131,NA,NA,263,NA,329,NA,NA,3,11
9804842,Epigallocatechin 3-O-(3-O-methyl)gallate,472.4,C23H20O11,"InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1",COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)O)O)O)O,WVRDOLPMKOCJRJ-DENIHFKCSA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9804992,Givinostat,421.5,C24H27N3O4,"InChI=1S/C24H27N3O4/c1-3-27(4-2)15-17-5-7-21-14-18(6-8-20(21)13-17)16-31-24(29)25-22-11-9-19(10-12-22)23(28)26-30/h5-14,30H,3-4,15-16H2,1-2H3,(H,25,29)(H,26,28)",CCN(CC)CC1=CC2=C(C=C1)C=C(C=C2)COC(=O)NC3=CC=C(C=C3)C(=O)NO,YALNUENQHAQXEA-UHFFFAOYSA-N,12,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
9805390,"5-(Diaminomethylideneamino)-2-[[4-(5,7-difluoro-2-phenyl-1H-indol-3-yl)-1-oxobutyl]amino]pentanoic acid methyl ester",485.5,C25H29F2N5O3,"InChI=1S/C25H29F2N5O3/c1-35-24(34)20(10-6-12-30-25(28)29)31-21(33)11-5-9-17-18-13-16(26)14-19(27)23(18)32-22(17)15-7-3-2-4-8-15/h2-4,7-8,13-14,20,32H,5-6,9-12H2,1H3,(H,31,33)(H4,28,29,30)",COC(=O)C(CCCN=C(N)N)NC(=O)CCCC1=C(NC2=C1C=C(C=C2F)F)C3=CC=CC=C3,OPNMQSFIGUSHDH-UHFFFAOYSA-N,2,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9805430,Apadenoson,486.5,C23H30N6O6,"InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22+/m0/s1",CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CCC4CCC(CC4)C(=O)OC)N)O)O,FLEVIENZILQUKB-DMJMAAGCSA-N,11,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
9805719,Capeserod,456.9,C23H25ClN4O4,"InChI=1S/C23H25ClN4O4/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15/h1-5,14,16H,6-13,25H2",C1CN(CCC1N2C(=O)OC(=N2)C3=CC(=C(C4=C3OCCO4)N)Cl)CCC5=CC=CC=C5,MDBNTXARNGRHEV-UHFFFAOYSA-N,7,3.8,4,2,NA,NA,NA,1,NA,NA,347,173,NA,NA,NA,87,NA,NA,3,7
9805797,Perfluoro-N-cyclohexylpyrrolidine,495.08,C10F19N,"InChI=1S/C10F19N/c11-1(12)2(13,14)4(17,18)8(25,5(19,20)3(1,15)16)30-9(26,27)6(21,22)7(23,24)10(30,28)29",C1(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(F)F)(N2C(C(C(C2(F)F)(F)F)(F)F)(F)F)F,ZYYBBMCBAFICKK-UHFFFAOYSA-N,4,5.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
9805944,N-Desmethyl loperamide,463,C28H31ClN2O2,"InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)",CNC(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,ZMOPTLXEYOVARP-UHFFFAOYSA-N,11,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
9805993,Tyr-Tyr-Arg,500.5,C24H32N6O6,"InChI=1S/C24H32N6O6/c25-18(12-14-3-7-16(31)8-4-14)21(33)30-20(13-15-5-9-17(32)10-6-15)22(34)29-19(23(35)36)2-1-11-28-24(26)27/h3-10,18-20,31-32H,1-2,11-13,25H2,(H,29,34)(H,30,33)(H,35,36)(H4,26,27,28)/t18-,19-,20-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O,GPLTZEMVOCZVAV-UFYCRDLUSA-N,3,-3.9,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
9806190,Telapristone acetate,505.6,C31H39NO5,"InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1",CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC,JVBGZFRPTRKSBB-MJBQOYBXSA-N,8,3.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
9806490,Dendrogenin A,513.799,C32H55N3O2,"InChI=1S/C32H55N3O2/c1-21(2)7-6-8-22(3)26-9-10-27-25-17-29(34-16-13-23-19-33-20-35-23)32(37)18-24(36)11-15-31(32,5)28(25)12-14-30(26,27)4/h19-22,24-29,34,36-37H,6-18H2,1-5H3,(H,33,35)/t22-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCC5=CN=CN5)C,AVFNYTPENXWWCA-BULFVYHESA-N,8,7.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
9807309,"Methyl (5E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C/1\\C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-MMMSKXSNSA-N,4,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
9807556,"4,5-Dihydro-18-hydroxy-18,21-dideoxo-18,21-didehydrogeldanamycin",548.7,C29H44N2O8,"InChI=1S/C29H44N2O8/c1-16-11-20-14-21(15-22(32)27(20)38-7)31-28(34)17(2)9-8-10-23(36-5)26(39-29(30)35)19(4)13-18(3)25(33)24(12-16)37-6/h9,13-16,18,23-26,32-33H,8,10-12H2,1-7H3,(H2,30,35)(H,31,34)/b17-9+,19-13+/t16-,18+,23+,24+,25-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)NC2=CC(=C(C(=C2)O)OC)C1)\\C)OC)OC(=O)N)\\C)C)O)OC,VFJOOSVDHSUNKR-DQJDZTSCSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
9808022,Cinaciguat,565.7,C36H39NO5,"InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)",C1=CC=C(C=C1)CCC2=CC=C(C=C2)COC3=CC=CC=C3CCN(CCCCC(=O)O)CC4=CC=C(C=C4)C(=O)O,WPYWMXNXEZFMAK-UHFFFAOYSA-N,9,4.9,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
9808655,"(2R)-[[4-(2,6-Di-1-Pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl]methyl]-3,4-dihydro-2,5,7,8-tetramethyl-2H-1-benzopyran-6-ol",520.7,C30H44N6O2,"InChI=1S/C30H44N6O2/c1-21-22(2)28-24(23(3)27(21)37)9-10-30(4,38-28)20-33-15-17-35(18-16-33)26-19-25(34-11-5-6-12-34)31-29(32-26)36-13-7-8-14-36/h19,37H,5-18,20H2,1-4H3/t30-/m1/s1",CC1=C(C2=C(CC[C@](O2)(C)CN3CCN(CC3)C4=NC(=NC(=C4)N5CCCC5)N6CCCC6)C(=C1O)C)C,KPZQRBACZSLMPH-SSEXGKCCSA-N,5,5.4,2,NA,1,5,NA,4,NA,NA,145,NA,72,362,NA,289,NA,NA,4,12
9808948,"N-[1-[3-[1-Benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide",606.6,C35H41Cl2N3O2,"InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3",CC(=O)N(C)C1(CCN(CC1)CCCC2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5,DZOJBGLFWINFBF-UHFFFAOYSA-N,4,7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,2,2
9809222,"(2-Amino-3-methyl-phenyl)-(4-{2-[4-(4-methoxy-benzenesulfonyl)-phenyl]-[1,3]dioxolan-2-yl}-[1,4'']bipiperidinyl-1''-yl)-methanone",619.8,C34H41N3O6S,"InChI=1S/C34H41N3O6S/c1-24-4-3-5-31(32(24)35)33(38)37-20-16-27(17-21-37)36-18-14-26(15-19-36)34(42-22-23-43-34)25-6-10-29(11-7-25)44(39,40)30-12-8-28(41-2)9-13-30/h3-13,26-27H,14-23,35H2,1-2H3",CC1=C(C(=CC=C1)C(=O)N2CCC(CC2)N3CCC(CC3)C4(OCCO4)C5=CC=C(C=C5)S(=O)(=O)C6=CC=C(C=C6)OC)N,AEYQIDXHXHKLQR-UHFFFAOYSA-N,7,4.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
9809542,Ginsenoside F1,638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C,XNGXWSFSJIQMNC-FIYORUNESA-N,8,4.3,3,1,NA,NA,NA,2,NA,NA,246,82,NA,NA,NA,164,NA,NA,3,6
9810525,(+)-Madindoline A,369.5,C22H27NO4,"InChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20-,21+,22+/m0/s1",CCCCC1=C(C(=O)[C@@](C1=O)(C)CN2[C@@H]3[C@@](CCO3)(C4=CC=CC=C42)O)C,XPVQXXLKOCZMGG-BHDDXSALSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
9810955,"2,2'-(((Ethane-1,2-diylbis(oxy))bis(2,1-phenylene))bis((2-(2-(octyloxy)ethoxy)-2-oxoethyl)azanediyl))diacetic acid",789,C42H64N2O12,"InChI=1S/C42H64N2O12/c1-3-5-7-9-11-17-23-51-25-27-55-41(49)33-43(31-39(45)46)35-19-13-15-21-37(35)53-29-30-54-38-22-16-14-20-36(38)44(32-40(47)48)34-42(50)56-28-26-52-24-18-12-10-8-6-4-2/h13-16,19-22H,3-12,17-18,23-34H2,1-2H3,(H,45,46)(H,47,48)",CCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCC,FTGBVHPWUIHWRH-UHFFFAOYSA-N,5,9.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
9811102,Semax,813.9,C37H51N9O10S,"InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)/t24-,25-,26-,27-,28-,29-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NCC(=O)N4CCC[C@H]4C(=O)O)N,AFEHBIGDWIGTEH-AQRCPPRCSA-N,5,-2.8,1,NA,NA,1,NA,2,1,NA,70,NA,NA,70,NA,139,70,NA,4,5
9811417,"2,6-[Ethylenebisiminobis(cyclohexane-2,1-diyl)bis(iminomethylene)]pyridine",357.5,C21H35N5,"InChI=1S/C21H35N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,18-25H,1-4,8-15H2",C1CCC2C(C1)NCCNC3CCCCC3NCC4=CC=CC(=N4)CN2,MTQZSJFDXWEENV-UHFFFAOYSA-N,1,1.2,NA,NA,NA,2,NA,3,NA,NA,NA,NA,NA,151,NA,227,NA,NA,2,5
9811493,Biie-0246,896,C49H57N11O6,"InChI=1S/C49H57N11O6/c50-46(51)53-25-13-22-40(45(64)52-26-27-58-47(65)59(34-14-3-1-4-15-34)60(48(58)66)35-16-5-2-6-17-35)54-41(61)32-49(23-11-12-24-49)33-42(62)56-28-30-57(31-29-56)43-36-18-7-8-19-37(36)44(63)55-39-21-10-9-20-38(39)43/h1-10,14-21,40,43H,11-13,22-33H2,(H,52,64)(H,54,61)(H,55,63)(H4,50,51,53)/t40-,43?/m0/s1",C1CCC(C1)(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCN2C(=O)N(N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)CC(=O)N5CCN(CC5)C6C7=CC=CC=C7C(=O)NC8=CC=CC=C68,RSJAXPUYVJKAAA-JPGJPTAESA-N,7,3.8,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
9811606,(2S)-2-[[[4-[[(2R)-2-Amino-3-mercaptopropyl]amino]-2-(1-naphthalenyl)phenyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester,479.6,C27H33N3O3S,"InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1",CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32,XVWPFYDMUFBHBF-CLOONOSVSA-N,8,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
9811784,"Estra-1,3,5(10)-triene-3,17-diol",272.4,C18H24O2,"InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17?,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=C3C=CC(=C4)O,VOXZDWNPVJITMN-WKUFJEKOSA-N,6,4,3,1,NA,1,NA,5,NA,NA,208,69,NA,69,NA,347,NA,NA,4,10
9811834,Sacubitril,411.5,C24H29NO5,"InChI=1S/C24H29NO5/c1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28)/t17-,21+/m1/s1",CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O,PYNXFZCZUAOOQC-UTKZUKDTSA-N,10,3.7,7,2,NA,NA,NA,NA,NA,NA,398,114,NA,NA,NA,NA,NA,NA,2,9
9812414,Heparinsodiumsalt,595.5,C12H21NO20S3,"InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O,OHJKXVLJWUPWQG-PNRHKHKDSA-N,7,-6,11,NA,NA,2,NA,7,NA,1,683,NA,NA,124,NA,435,NA,62,4,21
9812534,Plitidepsin,1110.3,C57H87N7O15,"InChI=1S/C57H87N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-34,36,39-44,46-47,49,66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(=O)C)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O,UUSZLLQJYRSZIS-LXNNNBEUSA-N,9,5.7,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
9812873,4-(Aminomethyl)-N-methylcyclohexanecarboxamide,170.25,C9H18N2O,"InChI=1S/C9H18N2O/c1-11-9(12)8-4-2-7(6-10)3-5-8/h7-8H,2-6,10H2,1H3,(H,11,12)",CNC(=O)C1CCC(CC1)CN,AVWTXYWHGFHGQD-UHFFFAOYSA-N,2,0,2,9,NA,NA,NA,NA,NA,NA,162,728,NA,NA,NA,NA,NA,NA,2,11
9813211,Glutaminylalanine,217.22,C8H15N3O4,"InChI=1S/C8H15N3O4/c1-4(8(14)15)11-7(13)5(9)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1",C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N,FAQVCWVVIYYWRR-WHFBIAKZSA-N,6,-4.4,NA,NA,2,NA,NA,1,NA,NA,NA,NA,177,NA,NA,89,NA,NA,2,3
9813542,"(1S,2R)-1-(3-Chlorophenyl)-2-(tert-butylamino)-1-propanol",241.76,C13H20ClNO,"InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m1/s1",C[C@H]([C@H](C1=CC(=CC=C1)Cl)O)NC(C)(C)C,NDPTTXIBLSWNSF-BXKDBHETSA-N,4,2.7,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,NA,NA,2,2
9813758,BMS-345541 free base,255.32,C14H17N5,"InChI=1S/C14H17N5/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18)",CC1=CC2=C(C=C1)N=C(C3=NC=C(N23)C)NCCN,PSPFQEBFYXJZEV-UHFFFAOYSA-N,9,2.3,2,NA,1,NA,NA,1,NA,NA,138,NA,70,NA,NA,70,NA,NA,3,4
9815197,Arginylhistidine,311.34,C12H21N7O3,"InChI=1S/C12H21N7O3/c13-8(2-1-3-17-12(14)15)10(20)19-9(11(21)22)4-7-5-16-6-18-7/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)",C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)N,BNODVYXZAAXSHW-UHFFFAOYSA-N,2,-4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
9815409,"Pyrimidine, 5-(3-ethyl-1,2,4-oxadiazol-5-yl)-1,4,5,6-tetrahydro-",180.21,C8H12N4O,"InChI=1S/C8H12N4O/c1-2-7-11-8(13-12-7)6-3-9-5-10-4-6/h5-6H,2-4H2,1H3,(H,9,10)",CCC1=NOC(=N1)C2CNC=NC2,IPKFWLRXFSUTDZ-UHFFFAOYSA-N,7,0.1,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,100,NA,NA,2,3
9815618,(S)-Norfenfluramine,203.2,C10H12F3N,"InChI=1S/C10H12F3N/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7H,5,14H2,1H3/t7-/m0/s1",C[C@@H](CC1=CC(=CC=C1)C(F)(F)F)N,MLBHFBKZUPLWBD-ZETCQYMHSA-N,9,2.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
9815648,1-Isothiocyanato-6-(methylsulfinyl)hexane,205.3,C8H15NOS2,"InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3",CS(=O)CCCCCCN=C=S,XQZVZULJKVALRI-UHFFFAOYSA-N,9,2.1,2,1,NA,NA,NA,3,NA,NA,152,76,NA,NA,NA,228,NA,NA,3,6
9816286,(2S)-6-Amino-2-(hexanoylamino)hexanoic Acid,244.33,C12H24N2O3,"InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1",CCCCCC(=O)N[C@@H](CCCCN)C(=O)O,DEAFEFSHUVGNFC-JTQLQIEISA-N,2,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
9816303,(R)-1-(Benzofuran-2-yl)-N-propylpentan-2-amine,245.36,C16H23NO,"InChI=1S/C16H23NO/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3/t14-/m1/s1",CCC[C@H](CC1=CC2=CC=CC=C2O1)NCCC,LJHIBIVAYHQPBT-CQSZACIVSA-N,4,4.4,1,NA,NA,4,NA,1,1,NA,88,NA,NA,350,NA,88,88,NA,4,7
9816401,alpha-Muramic acid,251.23,C9H17NO7,"InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1",C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)N,MSFSPUZXLOGKHJ-GLPGPYIRSA-N,5,-4.6,8,NA,NA,3,NA,11,NA,NA,368,NA,NA,138,NA,506,NA,NA,3,22
9816455,Dinapsoline,253.29,C16H15NO2,"InChI=1S/C16H15NO2/c18-14-5-4-11-12(16(14)19)6-9-2-1-3-10-7-17-8-13(11)15(9)10/h1-5,13,17-19H,6-8H2/t13-/m0/s1",C1[C@H]2C3=C(CC4=C2C(=CC=C4)CN1)C(=C(C=C3)O)O,ZQTSNGJHMUKLOM-ZDUSSCGKSA-N,8,2.1,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,350,NA,88,NA,NA,2,5
9816738,N-(1-Acetylpiperidin-4-yl)-4-fluorobenzamide,264.29,C14H17FN2O2,"InChI=1S/C14H17FN2O2/c1-10(18)17-8-6-13(7-9-17)16-14(19)11-2-4-12(15)5-3-11/h2-5,13H,6-9H2,1H3,(H,16,19)",CC(=O)N1CCC(CC1)NC(=O)C2=CC=C(C=C2)F,VBHVOHJOTMCSBQ-UHFFFAOYSA-N,6,1.4,3,1,NA,NA,NA,NA,NA,NA,266,89,NA,NA,NA,NA,NA,NA,2,4
9816781,5'-Amino-5'-deoxyadenosine,266.26,C10H14N6O3,"InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN)O)O)N,GVSGUDGNTHCZHI-KQYNXXCUSA-N,8,-1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
9816888,"delta9,11-Estradiol",270.4,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8,10,15-17,19-20H,2,4,6-7,9H2,1H3/t15-,16+,17+,18+/m1/s1",C[C@]12CC=C3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O,FABGTKBXHAEVKL-OWSLCNJRSA-N,4,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9817104,"3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-",278.35,C14H22N4O2,"InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)",C1CCN(CC1)CC(CO/N=C(/C2=CN=CC=C2)\\N)O,MVLOQULXIYSERZ-UHFFFAOYSA-N,4,0.6,1,NA,1,1,NA,2,NA,NA,75,NA,75,75,NA,149,NA,NA,4,5
9817274,Sappanone A,284.26,C16H12O5,"InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+",C1/C(=C\\C2=CC(=C(C=C2)O)O)/C(=O)C3=C(O1)C=C(C=C3)O,KVYZXXBTJHJISR-BJMVGYQFSA-N,6,2.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,1,1
9817511,3-Bodipy-propanoic Acid,292.09,C14H15BF2N2O2,"InChI=1S/C14H15BF2N2O2/c1-9-7-10(2)18-13(9)8-12-4-3-11(5-6-14(20)21)19(12)15(18,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)",[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)O)C)C)(F)F,BJDJEJIINKBPHY-UHFFFAOYSA-N,4,NULL,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
9817550,"9-Amino-5-(2-aminopyrimidin-4-yl)pyrido[3',2':4,5]pyrrolo[1,2-c]pyrimidin-4-ol",293.28,C14H11N7O,"InChI=1S/C14H11N7O/c15-13-18-4-1-7(20-13)10-8-2-5-19-14(16)21(8)12-11(10)9(22)3-6-17-12/h1-6H,(H2,16,19)(H,17,22)(H2,15,18,20)",C1=CNC2=C(C1=O)C(=C3N2C(=NC=C3)N)C4=NC(=NC=C4)N,RTHKPHCVZVYDFN-UHFFFAOYSA-N,8,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
9817839,Dehydroevodiamine,301.3,C19H15N3O,"InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3",CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3,VXHNSVKJHXSKKM-UHFFFAOYSA-N,5,2.1,8,3,NA,NA,NA,3,NA,NA,621,233,NA,NA,NA,233,NA,NA,3,14
9817923,Butabindide,303.4,C17H25N3O2,"InChI=1S/C17H25N3O2/c1-3-5-10-19-16(21)15-11-12-8-6-7-9-14(12)20(15)17(22)13(18)4-2/h6-9,13,15H,3-5,10-11,18H2,1-2H3,(H,19,21)/t13-,15-/m0/s1",CCCCNC(=O)[C@@H]1CC2=CC=CC=C2N1C(=O)[C@H](CC)N,HAQIRIMIVLFYIX-ZFWWWQNUSA-N,7,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
9817954,7b-Hydroxydehydroepiandrosterone,304.4,C19H28O3,"InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O,OLPSAOWBSPXZEA-GCNMQWDSSA-N,8,2.1,NA,2,NA,NA,NA,2,NA,NA,NA,165,NA,NA,NA,165,NA,NA,2,4
9818021,5-Androstenetriol,306.4,C19H30O3,"InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-17,20-22H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,17-,18-,19-/m0/s1",C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4O)O)C)O,GUGSXATYPSGVAY-DHKQUUGRSA-N,7,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
9818479,Sumanirole,203.24,C11H13N3O,"InChI=1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/t8-/m1/s1",CN[C@@H]1CC2=C3C(=CC=C2)NC(=O)N3C1,RKZSNTNMEFVBDT-MRVPVSSYSA-N,10,0.4,NA,NA,NA,20,NA,4,3,NA,NA,NA,NA,1503,NA,301,225,NA,3,27
9818903,(R)-4-(2-(2-(2-Methylpyrrolidin-1-yl)ethyl)benzofuran-5-yl)benzonitrile,330.4,C22H22N2O,"InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1",C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N,KFHYZKCRXNRKRC-MRXNPFEDSA-N,10,4.9,5,NA,NA,NA,NA,1,NA,NA,401,NA,NA,NA,NA,80,NA,NA,2,6
9818919,NO-aspirin,331.28,C16H13NO7,"InChI=1S/C16H13NO7/c1-11(18)23-15-5-3-2-4-14(15)16(19)24-13-8-6-12(7-9-13)10-22-17(20)21/h2-9H,10H2,1H3",CC(=O)OC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CO[N+](=O)[O-],CTHNKWFUDCMLIQ-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
9819086,"1-(2,4-Dichlorobenzyl)-1H-indazole-3-carbohydrazide",335.2,C15H12Cl2N4O,"InChI=1S/C15H12Cl2N4O/c16-10-6-5-9(12(17)7-10)8-21-13-4-2-1-3-11(13)14(20-21)15(22)19-18/h1-7H,8,18H2,(H,19,22)",C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)NN,VENCPJAAXKBIJD-UHFFFAOYSA-N,7,3.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,225,NA,NA,1,3
9819104,"5-(3,5-Di-tert-butyl-4-hydroxybenzyl)thiazolidine-2,4-dione",335.5,C18H25NO3S,"InChI=1S/C18H25NO3S/c1-17(2,3)11-7-10(8-12(14(11)20)18(4,5)6)9-13-15(21)19-16(22)23-13/h7-8,13,20H,9H2,1-6H3,(H,19,21,22)",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2C(=O)NC(=O)S2,QDYYSPGKYXWGSL-UHFFFAOYSA-N,6,5,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,150,NA,NA,2,3
9819126,Dinoxyline,255.27,C15H13NO3,"InChI=1S/C15H13NO3/c17-11-5-4-9-10-7-16-6-8-2-1-3-12(13(8)10)19-15(9)14(11)18/h1-5,10,16-18H,6-7H2",C1C2C3=C(C(=C(C=C3)O)O)OC4=CC=CC(=C24)CN1,QOHSTVKJXZTEOL-UHFFFAOYSA-N,5,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
9819225,2-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-6-(2-phenylethenyl)benzoic acid,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-11,13,22H,12H2,1-3H3,(H,23,24)/b11-10+",CC(=CCC1=C(C=C(C(=C1O)C(=O)O)/C=C/C2=CC=CC=C2)OC)C,XPDYDSQPCFQSLH-ZHACJKMWSA-N,9,5.8,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
9819593,(R)-Zacopride,309.79,C15H20ClN3O2,"InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)/t13-/m0/s1",COC1=CC(=C(C=C1C(=O)N[C@H]2CN3CCC2CC3)Cl)N,FEROPKNOYKURCJ-ZDUSSCGKSA-N,7,1.7,1,NA,1,1,NA,1,NA,NA,84,NA,84,84,NA,84,NA,NA,4,4
9819927,"2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine",353.4,C20H19NO5,"InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15-,20-/m0/s1",C1[C@@H]([C@H]1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O,VLZBRVJVCCNPRJ-KPHUOKFYSA-N,9,-0.2,4,1,NA,10,NA,7,6,NA,257,64,NA,642,NA,449,385,NA,5,28
9820526,"1-(5-Methoxy-2-thiophen-2-yl-quinazolin-4-ylamino)-3-methyl-pyrrole-2,5-dione",366.4,C18H14N4O3S,"InChI=1S/C18H14N4O3S/c1-10-9-14(23)22(18(10)24)21-17-15-11(5-3-6-12(15)25-2)19-16(20-17)13-7-4-8-26-13/h3-9H,1-2H3,(H,19,20,21)",CC1=CC(=O)N(C1=O)NC2=NC(=NC3=C2C(=CC=C3)OC)C4=CC=CS4,GZGLPBNOIFLLRE-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
9820591,Unii-E5PN36ily5,367.5,C23H32N2O2,"InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3/i1-1",COC1=C(C=CC(=C1)CCN2CCN(CC2)CCCC3=CC=CC=C3)O[11CH3],UVSWWUWQVAQPJR-BJUDXGSMSA-N,8,3.9,1,NA,NA,3,NA,1,NA,NA,85,NA,NA,254,NA,85,NA,NA,3,5
9820753,Hexametazine,272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+",CC(NCC(CNC(/C(=N/O)/C)C)(C)C)/C(=N/O)/C,BPNZYADGDZPRTK-MAEUFBSDSA-N,6,1.4,17,10,NA,4,NA,NA,NA,6,1208,710,NA,284,NA,NA,NA,426,4,37
9820882,Ritobegron,373.4,C21H27NO5,"InChI=1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1",CC1=CC(=C(C=C1OCC(=O)O)C)CCN[C@@H](C)[C@@H](C2=CC=C(C=C2)O)O,VMMYRRFPMAGXNP-BTYIYWSLSA-N,8,0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,1,1
9820973,Nortadalafil,375.4,C21H17N3O4,"InChI=1S/C21H17N3O4/c25-18-9-22-21(26)15-8-13-12-3-1-2-4-14(12)23-19(13)20(24(15)18)11-5-6-16-17(7-11)28-10-27-16/h1-7,15,20,23H,8-10H2,(H,22,26)/t15-,20-/m1/s1",C1[C@@H]2C(=O)NCC(=O)N2[C@@H](C3=C1C4=CC=CC=C4N3)C5=CC6=C(C=C5)OCO6,XHDLVMPUSXRZOS-FOIQADDNSA-N,7,2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
9821250,"3-(6-(Dimethylamino)-4-methylpyridin-3-yl)-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine",380.5,C22H32N6,"InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3",CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CN=C(C=C3C)N(C)C)C,ANNRUWYFVIGKHA-UHFFFAOYSA-N,9,4.7,5,NA,NA,1,NA,1,NA,NA,368,NA,NA,74,NA,74,NA,NA,3,7
9821267,Iometopane (123I),381.24,C16H20INO2,"InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1/i17-4",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)[123I])C(=O)OC,SIIICDNNMDMWCI-LTFFGQHJSA-N,4,3.3,NA,NA,NA,8,1,3,7,NA,NA,NA,NA,658,82,247,576,NA,4,19
9821383,"(2S)-1-[(2S,3S)-3-Methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylic acid",383.4,C18H29N3O6,"InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1",CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)O,ZEZGJKSEBRELAS-PEDHHIEDSA-N,7,0.9,5,1,NA,NA,NA,5,NA,NA,350,70,NA,NA,NA,350,NA,NA,3,11
9821433,CID 9821433,384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-AXFKQHSWSA-N,9,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
9821511,"3(2H)-Pyridazinone, 2-(1-methyl-4-piperidinyl)-6-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-",385.5,C23H23N5O,"InChI=1S/C23H23N5O/c1-26-15-12-18(13-16-26)28-21(29)11-10-19(24-28)22-20-9-5-6-14-27(20)25-23(22)17-7-3-2-4-8-17/h2-11,14,18H,12-13,15-16H2,1H3",CN1CCC(CC1)N2C(=O)C=CC(=N2)C3=C4C=CC=CN4N=C3C5=CC=CC=C5,YHDRUTMZCJZJAL-UHFFFAOYSA-N,7,2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
9821539,(-)-Praeruptorin A,386.4,C21H22O7,"InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1",C/C=C(/C)\\C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C,XGPBRZDOJDLKOT-YRCPKEQFSA-N,6,3.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
9821569,HU-210,386.6,C25H38O3,"InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m1/s1",CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=CC[C@H]3C(OC2=C1)(C)C)CO)O,SSQJFGMEZBFMNV-WOJBJXKFSA-N,11,6.4,4,NA,3,8,NA,7,2,NA,262,NA,197,524,NA,459,131,NA,5,24
9821754,Bicyclol,390.3,C19H18O9,"InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3",COC1=C2C(=C(C(=C1)CO)C3=C4C(=C(C=C3C(=O)OC)OC)OCO4)OCO2,KXMTXZACPVCDMH-UHFFFAOYSA-N,8,2.1,NA,1,NA,1,NA,NA,NA,NA,NA,69,NA,69,NA,NA,NA,NA,2,2
9821787,Methyl (2S)-2-[[(2S)-1-hexanoylpyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate,390.5,C21H30N2O5,"InChI=1S/C21H30N2O5/c1-3-4-5-8-19(25)23-13-6-7-18(23)20(26)22-17(21(27)28-2)14-15-9-11-16(24)12-10-15/h9-12,17-18,24H,3-8,13-14H2,1-2H3,(H,22,26)/t17-,18-/m0/s1",CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)OC,HNWPAYLOEFDTJN-ROUUACIJSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
9821941,Caplyta,393.5,C24H28FN3O,"InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3",CN1CCN2C3CCN(CC3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F,HOIIHACBCFLJET-UHFFFAOYSA-N,8,3.8,4,8,NA,1,NA,2,1,NA,314,628,NA,78,NA,157,78,NA,5,16
9822168,"2-(7-Oxo-4-phosphono-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl)acetic acid",361.25,C15H12N3O6P,"InChI=1S/C15H12N3O6P/c19-12(20)4-7-2-1-3-8-9(7)5-10-13(8)17-15(21)14-16-11(6-18(10)14)25(22,23)24/h1-3,6H,4-5H2,(H,17,21)(H,19,20)(H2,22,23,24)",C1C2=C(C=CC=C2C3=C1N4C=C(N=C4C(=O)N3)P(=O)(O)O)CC(=O)O,UGRPUAQGGXFABK-UHFFFAOYSA-N,6,-1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,1,3
9822317,"2-(N-[4-(1,1-Dioxido-3-oxo-2,3-di-hydro-benzisothiazol-2-yl)butyl]aminomethyl}chroman",400.5,C21H24N2O4S,"InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2",C1CC2=CC=CC=C2OC1CNCCCCN3C(=O)C4=CC=CC=C4S3(=O)=O,YGYBFMRFXNDIPO-UHFFFAOYSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9823099,"Steroid antagonist, 2",414.6,C29H34O2,"InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24-,25-,27-,28+,29-/m0/s1",CC#C[C@@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43CC5=CC=C(C=C5)C)C)O,NSUUUQRFPXZFLI-ZPCMSWJYSA-N,6,4.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9823180,(E)-4-(5-Ethoxypyridin-3-yl)-N-methylbut-3-en-1-amine,206.28,C12H18N2O,"InChI=1S/C12H18N2O/c1-3-15-12-8-11(9-14-10-12)6-4-5-7-13-2/h4,6,8-10,13H,3,5,7H2,1-2H3/b6-4+",CCOC1=CN=CC(=C1)/C=C/CCNC,HFZDMKMXPGRKCK-GQCTYLIASA-N,8,1.7,1,1,NA,NA,NA,2,NA,NA,86,86,NA,NA,NA,172,NA,NA,3,4
9823294,Ganstigmine,381.5,C22H27N3O3,"InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)27-16-10-11-19-17(14-16)22(2)12-13-24(3)28-20(22)25(19)4/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22-/m0/s1",CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN(O4)C)C)C,ZOBDWFRKFSPCRB-UNMCSNQZSA-N,10,4.7,8,1,NA,NA,NA,3,NA,NA,682,88,NA,NA,NA,256,NA,NA,3,12
9823887,Rosavin,428.4,C20H28O10,"InChI=1S/C20H28O10/c21-12-9-28-19(17(25)14(12)22)29-10-13-15(23)16(24)18(26)20(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC/C=C/C3=CC=CC=C3)O)O)O)O)O)O,RINHYCZCUGCZAJ-IPXOVKFZSA-N,6,-2,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,157,NA,NA,2,3
9824145,Ispronicline,234.34,C14H22N2O,"InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1",C[C@@H](C/C=C/C1=CC(=CN=C1)OC(C)C)NC,RPCVIAXDAUMJJP-PZBABLGHSA-N,9,2.5,7,5,NA,NA,NA,2,NA,NA,571,408,NA,NA,NA,163,NA,NA,3,14
9825034,"4-[[[(2R)-4-[(3,4-Dichlorophenyl)methyl]morpholin-2-yl]methylcarbamoylamino]methyl]benzamide",451.3,C21H24Cl2N4O3,"InChI=1S/C21H24Cl2N4O3/c22-18-6-3-15(9-19(18)23)12-27-7-8-30-17(13-27)11-26-21(29)25-10-14-1-4-16(5-2-14)20(24)28/h1-6,9,17H,7-8,10-13H2,(H2,24,28)(H2,25,26,29)/t17-/m1/s1",C1CO[C@@H](CN1CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)NCC3=CC=C(C=C3)C(=O)N,GPLUUMAKBFSDIE-QGZVFWFLSA-N,7,2.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9825084,"2,2,2-Trifluoro-N-(4-(2-methoxyphenoxy)phenyl)-N-(pyridin-3-ylmethyl)ethanesulfonamide",452.4,C21H19F3N2O4S,"InChI=1S/C21H19F3N2O4S/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24/h2-13H,14-15H2,1H3",COC1=CC=CC=C1OC2=CC=C(C=C2)N(CC3=CN=CC=C3)S(=O)(=O)CC(F)(F)F,ALMACYDZFBMGOR-UHFFFAOYSA-N,7,4.1,NA,NA,NA,7,NA,NA,6,NA,NA,NA,NA,562,NA,NA,482,NA,2,13
9826034,5'-Guanidinonaltrindole,471.5,C27H29N5O3,"InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)N,VLNHDKDBGWXJEE-GYHUNEDQSA-N,9,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
9826264,Platyphylloside,476.5,C25H32O9,"InChI=1S/C25H32O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,20-28,30-32H,5-6,11-14H2/t20-,21+,22+,23-,24+,25+/m0/s1",C1=CC(=CC=C1CC[C@@H](CC(=O)CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O,PVPDIJGSCANSAG-JSFAVJLPSA-N,5,1.2,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
9826451,Lobeglitazone,480.5,C24H24N4O5S,"InChI=1S/C24H24N4O5S/c1-28(21-14-22(26-15-25-21)33-19-9-7-17(31-2)8-10-19)11-12-32-18-5-3-16(4-6-18)13-20-23(29)27-24(30)34-20/h3-10,14-15,20H,11-13H2,1-2H3,(H,27,29,30)",CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC(=NC=N3)OC4=CC=C(C=C4)OC,CHHXEZSCHQVSRE-UHFFFAOYSA-N,9,4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
9826528,"N-[(2R)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide",482.19,C16H14F3IN2O4,"InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1",C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O,SUDAHWBOROXANE-SECBINFHSA-N,12,3,2,NA,NA,1,NA,1,NA,NA,128,NA,NA,64,NA,64,NA,NA,3,4
9827273,TNF-alpha Protease Inhibitor-1,499.6,C26H37N5O5,"InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21?,22-/m0/s1",C[C@@H](C(=O)NCCN)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC(C)C)CC(=O)NO,AWNBSWDIOCXWJW-OWHMDLSXSA-N,5,1.3,7,NA,NA,NA,NA,1,NA,NA,525,NA,NA,NA,NA,75,NA,NA,2,8
9827529,(Z)-Metaflumizone,506.4,C24H16F6N4O2,"InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21-",C1=CC(=CC(=C1)C(F)(F)F)/C(=N\\NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)/CC3=CC=C(C=C3)C#N,MIFOMMKAVSCNKQ-HWIUFGAZSA-N,10,6.2,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
9828429,"5-[(3S,10R,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21?,22?,24-,25+,26+,27-,28-,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-BVLCKXLMSA-N,8,1.9,4,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,4
9828626,9-cis-beta-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(/C)\\C=C\\C2=C(CCCC2(C)C)C)/C)/C,OENHQHLEOONYIE-BVZAMQQESA-N,6,13.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
9829143,Fellutamide B,555.7,C27H49N5O7,"InChI=1S/C27H49N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h17-22,34H,4-16H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1",CCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C=O)O,MFXAGCQVWGPEJH-LRSLUSHPSA-N,7,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
9829502,Phenylcarbamoylfluoride,569.5,C26H27F4N3O7,"InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)",CC(C(=O)NC(CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C,SCVHJVCATBPIHN-UHFFFAOYSA-N,2,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9829704,CID 9829704,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13?,14-,19-,21+/m0/s1",CC[C@H]1CC2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-HVQMCIIXSA-N,3,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
9830615,Z-Asp-Glu-Val-Asp-fluoromethylketone,626.6,C27H35FN4O12,"InChI=1S/C27H35FN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)/t16-,17-,18-,23-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1,WZFWAHASLGOYJD-ORQYLMBXSA-N,4,-0.1,1,NA,1,2,NA,2,NA,NA,77,NA,77,153,NA,153,NA,NA,4,6
9831050,Sligrl-NH2,656.8,C29H56N10O7,"InChI=1S/C29H56N10O7/c1-7-17(6)23(39-27(45)21(12-16(4)5)38-25(43)18(30)14-40)28(46)35-13-22(41)36-19(9-8-10-34-29(32)33)26(44)37-20(24(31)42)11-15(2)3/h15-21,23,40H,7-14,30H2,1-6H3,(H2,31,42)(H,35,46)(H,36,41)(H,37,44)(H,38,43)(H,39,45)(H4,32,33,34)/t17-,18-,19-,20-,21-,23-/m0/s1",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N,SGPMJRPYYIJZPC-JYAZKYGWSA-N,7,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
9831166,Tubuloside B,666.6,C31H38O16,"InChI=1S/C31H38O16/c1-14-24(38)26(40)27(41)30(44-14)47-28-25(39)22(13-43-23(37)8-5-16-3-6-18(33)20(35)11-16)46-31(29(28)45-15(2)32)42-10-9-17-4-7-19(34)21(36)12-17/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,HFJIGXAMJFDVFR-OMRKUVHCSA-N,4,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9831415,Icosapent ethyl,330.5,C22H34O2,"InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC,SSQPWTVBQMWLSZ-AAQCHOMXSA-N,10,6.3,6,2,12,3,NA,6,2,NA,375,125,751,188,NA,375,125,NA,6,31
9831622,beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Glc,707.6,C26H45NO21,"InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O,IEQCXFNWPAHHQR-YKLSGRGUSA-N,4,-8.5,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
9831636,Jasplakinolide,709.7,C36H45BrN4O6,"InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1",C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,GQWYWHOHRVVHAP-DHKPLNAMSA-N,9,5.6,5,2,NA,2,NA,4,1,NA,328,131,NA,131,NA,262,66,NA,5,14
9831933,Thrombin Receptor Activator Peptide 6,748.9,C34H56N10O9,"InChI=1S/C34H56N10O9/c1-18(2)13-23(30(49)40-22(11-8-12-39-34(37)38)29(48)44-26(33(52)53)16-27(36)46)42-31(50)24(14-19(3)4)43-32(51)25(41-28(47)21(35)17-45)15-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-26,45H,8,11-17,35H2,1-4H3,(H2,36,46)(H,40,49)(H,41,47)(H,42,50)(H,43,51)(H,44,48)(H,52,53)(H4,37,38,39)/t21-,22-,23-,24-,25-,26-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)N,HAGOWCONESKMDW-FRSCJGFNSA-N,7,-3.8,1,2,NA,NA,NA,5,NA,NA,63,125,NA,NA,NA,313,NA,NA,3,8
9832120,Aurantiamide acetate,444.5,C27H28N2O4,"InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)",CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3,VZPAURMDJZOGHU-UHFFFAOYSA-N,6,4.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
9832179,"5-[4-(4-Nitrophenyl)piperazin-1-yl]-5-(4-phenylphenyl)-1,3-diazinane-2,4,6-trione",485.5,C26H23N5O5,"InChI=1S/C26H23N5O5/c32-23-26(24(33)28-25(34)27-23,20-8-6-19(7-9-20)18-4-2-1-3-5-18)30-16-14-29(15-17-30)21-10-12-22(13-11-21)31(35)36/h1-13H,14-17H2,(H2,27,28,32,33,34)",C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3(C(=O)NC(=O)NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5,NJKTYSXXGARILV-UHFFFAOYSA-N,8,3.5,1,NA,NA,1,NA,1,1,NA,80,NA,NA,80,NA,80,80,NA,4,4
9832212,"4-Amino-N-benzyl-2-[2-{3-[1-(2,6-dichloro-benzyl)-3-pyrrolidin-1-ylmethyl-1H-indazol-6-yl]-ureido}-3-(3,4-difluoro-phenyl)-propionylamino]-butyramide",791.7,C40H42Cl2F2N8O3,"InChI=1S/C40H42Cl2F2N8O3/c41-30-9-6-10-31(42)29(30)23-52-37-21-27(12-13-28(37)36(50-52)24-51-17-4-5-18-51)47-40(55)49-35(20-26-11-14-32(43)33(44)19-26)39(54)48-34(15-16-45)38(53)46-22-25-7-2-1-3-8-25/h1-3,6-14,19,21,34-35H,4-5,15-18,20,22-24,45H2,(H,46,53)(H,48,54)(H2,47,49,55)/t34-,35-/m0/s1",C1CCN(C1)CC2=NN(C3=C2C=CC(=C3)NC(=O)N[C@@H](CC4=CC(=C(C=C4)F)F)C(=O)N[C@@H](CCN)C(=O)NCC5=CC=CC=C5)CC6=C(C=CC=C6Cl)Cl,KEDDGIDZMJSBEW-PXLJZGITSA-N,8,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
9832383,Vestipitant,491.4,C23H24F7N3O,"InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1",CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,SBBYBXSFWOLDDG-JLTOFOAXSA-N,12,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
9832404,Davunetide,824.9,C36H60N10O12,"InChI=1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1",CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N,DWLTUUXCVGVRAV-XWRHUKJGSA-N,8,-5.6,45,3,NA,13,NA,40,4,NA,3088,206,NA,892,NA,2745,274,NA,5,105
9832912,Moxidectin,639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-LSGXYNIPSA-N,13,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
9833444,Sincalide,1143.3,C49H62N10O16S3,"InChI=1S/C49H62N10O16S3/c1-76-18-16-34(55-47(69)37(58-44(66)32(50)23-41(61)62)21-28-12-14-30(15-13-28)75-78(72,73)74)45(67)53-26-40(60)54-38(22-29-25-52-33-11-7-6-10-31(29)33)48(70)56-35(17-19-77-2)46(68)59-39(24-42(63)64)49(71)57-36(43(51)65)20-27-8-4-3-5-9-27/h3-15,25,32,34-39,52H,16-24,26,50H2,1-2H3,(H2,51,65)(H,53,67)(H,54,60)(H,55,69)(H,56,70)(H,57,71)(H,58,66)(H,59,68)(H,61,62)(H,63,64)(H,72,73,74)/t32-,34-,35-,36-,37-,38-,39-/m0/s1",CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)N,IZTQOLKUZKXIRV-YRVFCXMDSA-N,13,-2.6,32,5,NA,30,NA,52,6,NA,1342,210,NA,1258,NA,2181,252,NA,5,125
9833519,"6-(2,2-Diphenylethylamino)-9-[(2r,3r,4s,5s)-5-(Ethylcarbamoyl)-3,4-Dihydroxy-Oxolan-2-Yl]-N-[2-[(1-Pyridin-2-Ylpiperidin-4-Yl)carbamoylamino]ethyl]purine-2-Carboxamide",777.9,C40H47N11O6,"InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1",CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O,ZOTHAEBAWXWVID-HXEFRTELSA-N,10,2.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,NA,2,2
9833588,C3-Peptide,1240.5,C54H101N19O14,"InChI=1S/C54H101N19O14/c1-5-30(2)42(51(84)68-33(16-6-10-22-55)44(77)64-32(4)53(86)87)72-48(81)38(28-41(60)75)70-47(80)36(20-14-26-63-54(61)62)65-45(78)35(18-8-12-24-57)67-50(83)40-21-15-27-73(40)52(85)37(19-9-13-25-58)69-46(79)34(17-7-11-23-56)66-49(82)39(29-74)71-43(76)31(3)59/h30-40,42,74H,5-29,55-59H2,1-4H3,(H2,60,75)(H,64,77)(H,65,78)(H,66,82)(H,67,83)(H,68,84)(H,69,79)(H,70,80)(H,71,76)(H,72,81)(H,86,87)(H4,61,62,63)/t30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,42-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)N,QTCAFCBZXOEHGZ-WTGVGCRNSA-N,1,-8.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
9833652,Chembl373756,1203.5,C56H98N16O13,"InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1",CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O,WQVJHHACXVLGBL-NARAKGNPSA-N,11,-2.5,2,NA,NA,1,NA,1,NA,NA,97,NA,NA,48,NA,48,NA,NA,3,4
9833661,H-Val-Leu-Gly-Gly-Gly-Ser-Ala-Leu-Leu-Arg-Ser-Ile-Pro-Ala-OH,1310.5,C58H103N17O17,"InChI=1S/C58H103N17O17/c1-13-32(10)46(56(90)75-19-15-17-41(75)54(88)67-34(12)57(91)92)74-53(87)40(27-77)73-49(83)35(16-14-18-62-58(60)61)69-50(84)38(22-30(6)7)71-51(85)37(21-29(4)5)70-47(81)33(11)66-52(86)39(26-76)68-44(80)25-64-42(78)23-63-43(79)24-65-48(82)36(20-28(2)3)72-55(89)45(59)31(8)9/h28-41,45-46,76-77H,13-27,59H2,1-12H3,(H,63,79)(H,64,78)(H,65,82)(H,66,86)(H,67,88)(H,68,80)(H,69,84)(H,70,81)(H,71,85)(H,72,89)(H,73,83)(H,74,87)(H,91,92)(H4,60,61,62)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,45-,46-/",CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N,BGJCDLGCXIOVBW-BLPBYGFISA-N,1,-4.2,1,NA,NA,NA,NA,3,NA,NA,90,NA,NA,NA,NA,269,NA,NA,2,4
9833693,Descobalt cobalamin,1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41+,52+,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-MQGGBWNDSA-N,1,-3.9,51,113,NA,16,NA,22,NA,1,2521,5586,NA,791,NA,1088,NA,49,5,203
9833928,Pyruvic-2-13C acid,89.05,C3H4O3,"InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/i2+1",C[13C](=O)C(=O)O,LCTONWCANYUPML-VQEHIDDOSA-N,5,-0.3,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
9833984,Lesogaberan,140.07,C3H8FNO2P,"InChI=1S/C3H7FNO2P/c4-3(1-5)2-8(6)7/h3H,1-2,5H2/p+1/t3-/m1/s1",C([C@H](C[P+](=O)O)F)N,WVTGPBOMAQLPCP-GSVOUGTGSA-O,11,-1.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
9833992,"3-(1H-1,2,3-Triazol-4-yl)pyridine",146.15,C7H6N4,"InChI=1S/C7H6N4/c1-2-6(4-8-3-1)7-5-9-11-10-7/h1-5H,(H,9,10,11)",C1=CC(=CN=C1)C2=NNN=C2,VYXFEFOIYPNBFK-UHFFFAOYSA-N,6,0.2,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
9834253,(2S)-2-Amino-5-(N'-nitrosocarbamimidamido)pentanoic acid,203.2,C6H13N5O3,"InChI=1S/C6H13N5O3/c7-4(5(12)13)2-1-3-9-6(8)10-11-14/h4H,1-3,7H2,(H,12,13)(H3,8,9,10,14)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)NN=O,DFSJTMFCAJNYBY-BYPYZUCNSA-N,4,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
9834371,Thr-Pro,216.23,C9H16N2O4,"InChI=1S/C9H16N2O4/c1-5(12)7(10)8(13)11-4-2-3-6(11)9(14)15/h5-7,12H,2-4,10H2,1H3,(H,14,15)/t5-,6+,7+/m1/s1",C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)O,QOLYAJSZHIJCTO-VQVTYTSYSA-N,6,-3.3,41,1,1,2,NA,18,NA,NA,2813,69,69,137,NA,1235,NA,NA,5,63
9834478,Nitrotyrosine,226.19,C9H10N2O5,"InChI=1S/C9H10N2O5/c12-7-3-1-6(2-4-7)5-8(9(13)14)10-11(15)16/h1-4,8,10,12H,5H2,(H,13,14)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N[N+](=O)[O-])O,GIANIJCPTPUNBA-QMMMGPOBSA-N,4,1.7,73,11,7,43,NA,161,2,2,3466,522,332,2041,NA,7644,95,95,7,299
9834479,(18F)Fluoroethyltyrosine,226.23,C11H14FNO3,"InChI=1S/C11H14FNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1/i12-1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)OCC[18F],QZZYPHBVOQMBAT-LRAGLOQXSA-N,6,-0.8,1,NA,NA,NA,NA,2,NA,1,67,NA,NA,NA,NA,135,NA,67,3,4
9834591,"(1R,4S,5S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid 2,2-dioxide",235.22,C7H9NO6S,"InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1",C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N,AVDUGNCTZRCAHH-MDASVERJSA-N,8,-4.8,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,2,2
9834682,"(1S,2S)-2-(Tert-Butylamino)-1-(3-chlorophenyl)propan-1-ol",241.76,C13H20ClNO,"InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1",C[C@@H]([C@H](C1=CC(=CC=C1)Cl)O)NC(C)(C)C,NDPTTXIBLSWNSF-JOYOIKCWSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,82,82,NA,NA,NA,NA,NA,NA,2,2
9835303,Bolandiol,276.4,C18H28O2,"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@H]34)O,CMXKUJNZWYTFJN-XFUVECHXSA-N,8,2.7,2,NA,NA,NA,NA,1,NA,NA,161,NA,NA,NA,NA,81,NA,NA,2,3
9835322,Cysteinyl-Arginine,277.35,C9H19N5O3S,"InChI=1S/C9H19N5O3S/c10-5(4-18)7(15)14-6(8(16)17)2-1-3-13-9(11)12/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)",C(CC(C(=O)O)NC(=O)C(CS)N)CN=C(N)N,RGTVXXNMOGHRAY-UHFFFAOYSA-N,4,-4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
9836181,7-beta-Hydroxyepiandrosterone,306.4,C19H30O3,"InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15+,17+,18+,19+/m1/s1",C[C@]12CC[C@@H](C[C@@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O,VFPMCLQMAUVEHD-UCPSWNCLSA-N,5,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
9837177,Isoquinoline-5-sulfonamide,208.24,C9H8N2O2S,"InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)",C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)N,BFIWZEKPARJYJE-UHFFFAOYSA-N,6,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
9837243,Brivaracetam,212.29,C11H20N2O2,"InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1",CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N,MSYKRHVOOPPJKU-BDAKNGLRSA-N,13,1,1,2,NA,NA,NA,2,NA,NA,64,128,NA,NA,NA,128,NA,NA,3,5
9837643,"4-(1,3-Benzothiazol-2-yl)-N-methylaniline",240.33,C14H12N2S,"InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3",CNC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2,FHJRKGXJBXPBGA-UHFFFAOYSA-N,7,4.2,18,1,NA,1,NA,2,NA,NA,1450,81,NA,81,NA,161,NA,NA,4,22
9837656,"(2S)-1-(3,3-Dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylic acid",241.28,C12H19NO4,"InChI=1S/C12H19NO4/c1-4-12(2,3)9(14)10(15)13-7-5-6-8(13)11(16)17/h8H,4-7H2,1-3H3,(H,16,17)/t8-/m0/s1",CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O,FOPALECPEUVCTL-QMMMGPOBSA-N,8,1.5,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,449,NA,NA,NA,NA,1,5
9837763,"2-[(4-Fluoro-7-methyl-1,2-benzoxazol-3-yl)oxy]ethanamine",210.2,C10H11FN2O2,"InChI=1S/C10H11FN2O2/c1-6-2-3-7(11)8-9(6)15-13-10(8)14-5-4-12/h2-3H,4-5,12H2,1H3",CC1=C2C(=C(C=C1)F)C(=NO2)OCCN,IKKFSPAQVZVJME-UHFFFAOYSA-N,2,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9838022,Tapentadol,221.34,C14H23NO,"InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1",CC[C@@H](C1=CC(=CC=C1)O)[C@@H](C)CN(C)C,KWTWDQCKEHXFFR-SMDDNHRTSA-N,15,3.5,NA,NA,NA,5,NA,1,2,NA,NA,NA,NA,303,NA,76,121,NA,3,8
9838284,"1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline",269.17,C13H14Cl2N2,"InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2",C1CCC2=NC3=C(CN2CC1)C(=CC(=C3)Cl)Cl,WTPSHLVHJOJDIF-UHFFFAOYSA-N,4,3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
9838389,Nebicapone,273.24,C14H11NO5,"InChI=1S/C14H11NO5/c16-12(6-9-4-2-1-3-5-9)10-7-11(15(19)20)14(18)13(17)8-10/h1-5,7-8,17-18H,6H2",C1=CC=C(C=C1)CC(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],MRFOLGFFTUGAEB-UHFFFAOYSA-N,10,2.9,NA,NA,NA,13,NA,NA,1,NA,NA,NA,NA,1070,NA,NA,82,NA,2,14
9838394,Norgalanthamine,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1",COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1,AIXQQSTVOSFSMO-RBOXIYTFSA-N,9,1.4,5,NA,NA,1,NA,1,NA,NA,438,NA,NA,88,NA,88,NA,NA,3,7
9838648,Cysteinyl glycyl cysteine,281.4,C8H15N3O4S2,"InChI=1S/C8H15N3O4S2/c9-4(2-16)7(13)10-1-6(12)11-5(3-17)8(14)15/h4-5,16-17H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1",C([C@@H](C(=O)NCC(=O)N[C@@H](CS)C(=O)O)N)S,URDUGPGPLNXXES-WHFBIAKZSA-N,4,-4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9838675,Artemisinine,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)C,BLUAFEHZUWYNDE-DKGJTOOQSA-N,13,2.8,16,5,1,2,NA,17,NA,NA,723,226,45,90,NA,768,NA,NA,5,41
9838712,Reparixin,283.39,C14H21NO3S,"InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1",C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)NS(=O)(=O)C,KQDRVXQXKZXMHP-LLVKDONJSA-N,12,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
9838729,"3-Fluoro-5-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile",284.22,C14H6F2N4O,"InChI=1S/C14H6F2N4O/c15-10-1-2-12(18-7-10)13-19-14(21-20-13)9-3-8(6-17)4-11(16)5-9/h1-5,7H",C1=CC(=NC=C1F)C2=NOC(=N2)C3=CC(=CC(=C3)C#N)F,RBSPCALDSNXWEP-UHFFFAOYSA-N,8,2.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
9839084,9-OxoODE,294.4,C18H30O3,"InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+",CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O,LUZSWWYKKLTDHU-ZJHFMPGASA-N,8,5.2,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
9839097,"1-(4-Aminophenyl)-3,8-methylenedioxy-4H-benzodia zepin-4-one",295.29,C16H13N3O3,"InChI=1S/C16H13N3O3/c17-11-3-1-9(2-4-11)16-12-7-14-13(21-8-22-14)5-10(12)6-15(20)18-19-16/h1-5,7H,6,8,17H2,(H,18,20)",C1C2=CC3=C(C=C2C(=NNC1=O)C4=CC=C(C=C4)N)OCO3,FZBJYMKRNBONAQ-UHFFFAOYSA-N,6,1.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
9839243,Minovlar,298.4,C20H26O2,"InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,VIKNJXKGJWUCNN-JBKQDOAHSA-N,6,3,2,NA,NA,1,NA,1,NA,NA,146,NA,NA,73,NA,73,NA,NA,3,4
9839500,3-(4-Iodophenyl)-2-mercapto-(Z)-2-propenoic acid,306.12,C9H7IO2S,"InChI=1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5-",C1=CC(=CC=C1/C=C(/C(=O)O)\\S)I,DJCVSFWGKYHMKH-YVMONPNESA-N,9,2.9,1,NA,NA,1,NA,6,NA,NA,71,NA,NA,71,NA,423,NA,NA,3,8
9839580,Fructosyl-lysine,308.33,C12H24N2O7,"InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/t7-,9+,10+,11+/m0/s1",C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N,BFSYFTQDGRDJNV-AYHFEMFVSA-N,4,-5.5,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
9839852,"4-[(1S,6R)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol",314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3",CCCCCC1=C(C(=CC(=C1)O)O)C2C=C(CCC2C(=C)C)C,YWEZXUNAYVCODW-UHFFFAOYSA-N,6,6.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,1,2
9840076,AG-14361,320.4,C19H20N4O,"InChI=1S/C19H20N4O/c1-22(2)12-13-6-8-14(9-7-13)18-21-16-5-3-4-15-17(16)23(18)11-10-20-19(15)24/h3-9H,10-12H2,1-2H3,(H,20,24)",CN(C)CC1=CC=C(C=C1)C2=NC3=CC=CC4=C3N2CCNC4=O,SEKJSSBJKFLZIT-UHFFFAOYSA-N,9,1.9,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
9840090,"(R)-1-(4-Iodo-2,5-dimethoxyphenyl)propan-2-amine",321.15,C11H16INO2,"InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m1/s1",C[C@H](CC1=CC(=C(C=C1OC)I)OC)N,BGMZUEKZENQUJY-SSDOTTSWSA-N,8,2.5,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,162,NA,NA,2,3
9840324,Etomoxir,326.8,C17H23ClO4,"InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3/t17-/m1/s1",CCOC(=O)[C@]1(CO1)CCCCCCOC2=CC=C(C=C2)Cl,DZLOHEOHWICNIL-QGZVFWFLSA-N,8,4.3,1,NA,NA,NA,NA,4,1,NA,64,NA,NA,NA,NA,256,64,NA,3,6
9841108,Asn-Gly-Arg,345.36,C12H23N7O5,"InChI=1S/C12H23N7O5/c13-6(4-8(14)20)10(22)18-5-9(21)19-7(11(23)24)2-1-3-17-12(15)16/h6-7H,1-5,13H2,(H2,14,20)(H,18,22)(H,19,21)(H,23,24)(H4,15,16,17)/t6-,7-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)N)CN=C(N)N,DDPXDCKYWDGZAL-BQBZGAKWSA-N,4,-6.6,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
9841284,N6-Cyclohexyladenosine,349.38,C16H23N5O4,"InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-1-3-5-9/h7-10,12-13,16,22-24H,1-6H2,(H,17,18,20)/t10-,12-,13-,16-/m1/s1",C1CCC(CC1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,SZBULDQSDUXAPJ-XNIJJKJLSA-N,9,1.4,1,1,NA,NA,NA,NA,NA,NA,65,65,NA,NA,NA,NA,NA,NA,2,2
9841398,Di-deacetyl adrogolide,315.4,C18H21NO2S,"InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3/t14-,18+/m1/s1",CCCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O,REHAKLRYABHSQJ-KDOFPFPSSA-N,8,3.4,NA,NA,NA,7,NA,1,2,NA,NA,NA,NA,602,NA,86,172,NA,3,10
9841438,15-Epi-lipoxin A4,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1",CCCCC[C@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O,IXAQOQZEOGMIQS-JEWNPAEBSA-N,7,3.1,2,NA,NA,NA,NA,3,NA,NA,139,NA,NA,NA,NA,208,NA,NA,2,5
9841560,"5-(3-Bromophenyl)-1,3-dihydro-2H-benzofuro[3,2-e]-1,4-diazepin-2-one",355.2,C17H11BrN2O2,"InChI=1S/C17H11BrN2O2/c18-11-5-3-4-10(8-11)15-17-16(20-14(21)9-19-15)12-6-1-2-7-13(12)22-17/h1-8H,9H2,(H,20,21)",C1C(=O)NC2=C(C(=N1)C3=CC(=CC=C3)Br)OC4=CC=CC=C42,NKYMVQPXXTZHSF-UHFFFAOYSA-N,8,3.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
9841578,Martefragin A,355.4,C20H25N3O3,"InChI=1S/C20H25N3O3/c1-5-12(2)10-16(23(3)4)19-22-17(20(24)25)18(26-19)14-11-21-15-9-7-6-8-13(14)15/h6-9,11-12,16,21H,5,10H2,1-4H3,(H,24,25)/t12-,16-/m0/s1",CC[C@H](C)C[C@@H](C1=NC(=C(O1)C2=CNC3=CC=CC=C32)C(=O)O)N(C)C,PBQNIVCBQWLBLF-LRDDRELGSA-N,4,1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
9841596,N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine,355.5,C23H33NO2,"InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3",CCCN(CCC)CCC1=CC(=C(C=C1)OC)OCCC2=CC=CC=C2,YBLIQJGXRLZBCZ-UHFFFAOYSA-N,9,5.9,7,NA,3,2,NA,11,1,NA,488,NA,212,139,NA,767,70,NA,5,24
9841735,Palbinone,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O,KIAKLFLISZCITK-PPAUHQMUSA-N,7,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
9841864,CID 9841864,361.4,C22H23N3O2,"InChI=1S/C22H23N3O2/c1-15(26)24-19-5-2-16(3-6-19)8-9-25-12-18-14-27-22-7-4-17(11-23)10-20(22)21(18)13-25/h2-7,10,18,21H,8-9,12-14H2,1H3,(H,24,26)/t18-,21+/m0/s1",CC(=O)NC1=CC=C(C=C1)CCN2C[C@H]3COC4=C([C@@H]3C2)C=C(C=C4)C#N,ZDZWIQDJFWTDAM-GHTZIAJQSA-N,9,2.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
9841906,Egis-8332,362.4,C20H18N4O3,"InChI=1S/C20H18N4O3/c1-12(25)24-20(2,10-21)9-14-7-17-18(27-11-26-17)8-16(14)19(23-24)13-3-5-15(22)6-4-13/h3-8H,9,11,22H2,1-2H3",CC(=O)N1C(CC2=CC3=C(C=C2C(=N1)C4=CC=C(C=C4)N)OCO3)(C)C#N,CBHCOCUJJQDHSR-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,426,NA,NA,1,5
9841972,2-(4-((2R)-2-(((2R)-2-(3-Chlorophenyl)-2-hydroxyethyl)amino)propyl)phenoxy)acetic acid,363.8,C19H22ClNO4,"InChI=1S/C19H22ClNO4/c1-13(21-11-18(22)15-3-2-4-16(20)10-15)9-14-5-7-17(8-6-14)25-12-19(23)24/h2-8,10,13,18,21-22H,9,11-12H2,1H3,(H,23,24)/t13-,18+/m1/s1",C[C@H](CC1=CC=C(C=C1)OCC(=O)O)NC[C@@H](C2=CC(=CC=C2)Cl)O,ZGGNJJJYUVRADP-ACJLOTCBSA-N,10,0.9,1,1,NA,NA,NA,NA,NA,NA,66,66,NA,NA,NA,NA,NA,NA,2,2
9842229,15-Deoxy-TIC,368.5,C24H32O3,"InChI=1S/C24H32O3/c1-17-7-6-10-18(13-17)8-2-4-11-21-22-15-19(9-3-5-12-24(26)27)14-20(22)16-23(21)25/h4,6-7,10-11,13-14,20-23,25H,2-3,5,8-9,12,15-16H2,1H3,(H,26,27)/b11-4+/t20-,21+,22-,23+/m0/s1",CC1=CC(=CC=C1)CC/C=C/[C@H]2[C@@H](C[C@H]3[C@@H]2CC(=C3)CCCCC(=O)O)O,UZEWMXSWYKBMJG-ROHPBGETSA-N,4,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9843028,"7-Chloro-4-hydroxy-2-(4-methoxy-2-methylphenyl)-1,2,5,10-tetrahydropyridazino[4,5-b]quinoline-1,10-dione",383.8,C19H14ClN3O4,"InChI=1S/C19H14ClN3O4/c1-9-7-11(27-2)4-6-14(9)23-19(26)15-16(18(25)22-23)21-13-8-10(20)3-5-12(13)17(15)24/h3-8H,1-2H3,(H,21,24)(H,22,25)",CC1=C(C=CC(=C1)OC)N2C(=O)C3=C(C(=O)N2)NC4=C(C3=O)C=CC(=C4)Cl,PSTDMIAVUUYOOQ-UHFFFAOYSA-N,6,3.2,1,NA,1,NA,NA,1,NA,NA,100,NA,100,NA,NA,100,NA,NA,3,3
9843093,N-(1-Adamantyl)-1-[4-(1H-imidazol-5-yl)piperidin-1-yl]methanimine,312.5,C19H28N4,"InChI=1S/C19H28N4/c1-3-23(4-2-17(1)18-11-20-12-21-18)13-22-19-8-14-5-15(9-19)7-16(6-14)10-19/h11-17H,1-10H2,(H,20,21)",C1CN(CCC1C2=CN=CN2)C=NC34CC5CC(C3)CC(C5)C4,NMCYWQDIXKHKEU-UHFFFAOYSA-N,0,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9843690,"(R)-3,5-Difluoro-N-(4-(1-(1-methylethylsulfonamido)propan-2-yl)phenyl)benzamide",396.5,C19H22F2N2O3S,"InChI=1S/C19H22F2N2O3S/c1-12(2)27(25,26)22-11-13(3)14-4-6-18(7-5-14)23-19(24)15-8-16(20)10-17(21)9-15/h4-10,12-13,22H,11H2,1-3H3,(H,23,24)/t13-/m0/s1",C[C@@H](CNS(=O)(=O)C(C)C)C1=CC=C(C=C1)NC(=O)C2=CC(=CC(=C2)F)F,ACOXQYLJOQAHST-ZDUSSCGKSA-N,7,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
9843750,Semagacestat,361.4,C19H27N3O4,"InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1",C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O,PKXWXXPNHIWQHW-RCBQFDQVSA-N,9,1.3,76,9,NA,NA,NA,6,NA,NA,5466,647,NA,NA,NA,432,NA,NA,3,91
9844019,"8-[(1S,3As)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one",401.5,C26H31N3O,"InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1",C1C[C@H]2CC[C@@H](C3=CC=CC(=C23)C1)N4CCC5(CC4)C(=O)NCN5C6=CC=CC=C6,JLFMYEAXZNPWBK-REWPJTCUSA-N,7,4.8,1,2,NA,NA,NA,NA,1,NA,77,153,NA,NA,NA,NA,77,NA,3,4
9844194,Levonebivolol,405.4,C22H25F2NO4,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1",C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O,KOHIRBRYDXPAMZ-YHDSQAASSA-N,9,3,5,NA,NA,NA,NA,NA,NA,NA,284,NA,NA,NA,NA,NA,NA,NA,1,5
9844657,"2-Chloro-2-[(1-benzyl-4-piperidinyl)methyl]-5,6-dimethoxyindan-1-one",413.9,C24H28ClNO3,"InChI=1S/C24H28ClNO3/c1-28-21-12-19-15-24(25,23(27)20(19)13-22(21)29-2)14-17-8-10-26(11-9-17)16-18-6-4-3-5-7-18/h3-7,12-13,17H,8-11,14-16H2,1-2H3",COC1=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)Cl)OC,MIAXWQWTJFPRRI-UHFFFAOYSA-N,2,4.8,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
9844711,"[(1R,2S,5R)-2-[2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol",414.6,C27H42O3,"InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21-,22+/m0/s1",CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@H]2C=C([C@@H]3C[C@H]2C3(C)C)CO)OC,CFMRIVODIXTERW-FDFHNCONSA-N,9,7.4,1,NA,1,4,1,5,1,NA,73,NA,73,290,73,363,73,NA,6,13
9844749,"2H-1-Benzopyran-2-one, 6,7-dimethoxy-3-(4-((methyl(phenylmethyl)amino)methyl)phenyl)-",415.5,C26H25NO4,"InChI=1S/C26H25NO4/c1-27(16-18-7-5-4-6-8-18)17-19-9-11-20(12-10-19)22-13-21-14-24(29-2)25(30-3)15-23(21)31-26(22)28/h4-15H,16-17H2,1-3H3",CN(CC1=CC=CC=C1)CC2=CC=C(C=C2)C3=CC4=CC(=C(C=C4OC3=O)OC)OC,KXMCSAUVAHKCOR-UHFFFAOYSA-N,8,4.8,5,NA,NA,NA,NA,1,NA,NA,449,NA,NA,NA,NA,90,NA,NA,2,6
9844999,Ac-Cys-Gly-Pro-Cys-amide,419.5,C15H25N5O5S2,"InChI=1S/C15H25N5O5S2/c1-8(21)18-10(7-27)14(24)17-5-12(22)20-4-2-3-11(20)15(25)19-9(6-26)13(16)23/h9-11,26-27H,2-7H2,1H3,(H2,16,23)(H,17,24)(H,18,21)(H,19,25)/t9-,10-,11-/m0/s1",CC(=O)N[C@@H](CS)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N,XRLLIEPLCNUIOF-DCAQKATOSA-N,4,-2.1,2,1,NA,1,NA,1,NA,NA,186,93,NA,93,NA,93,NA,NA,4,5
9845414,Fedaa-1106,427.4,C24H23F2NO4,"InChI=1S/C24H23F2NO4/c1-17(28)27(16-18-14-21(29-2)9-11-23(18)30-13-12-25)22-15-19(26)8-10-24(22)31-20-6-4-3-5-7-20/h3-11,14-15H,12-13,16H2,1-2H3",CC(=O)N(CC1=C(C=CC(=C1)OC)OCCF)C2=C(C=CC(=C2)F)OC3=CC=CC=C3,NZVKWLWAFUSDQE-UHFFFAOYSA-N,8,4.7,2,NA,1,2,NA,4,NA,NA,172,NA,86,172,NA,344,NA,NA,4,9
9845565,2-Amino-6-[4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-5-hydroxypyridin-1-ium-1-yl]hexanoic acid,413.4,C18H29N4O7,"InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/p+1",C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)O)CC(C(=O)O)N)CCC(C(=O)O)N,ZAHDXEIQWWLQQL-UHFFFAOYSA-O,1,-8.3,4,NA,NA,4,NA,2,NA,NA,207,NA,NA,207,NA,103,NA,NA,3,10
9845856,Hypocholamide,435.6,C26H45NO4,"InChI=1S/C26H45NO4/c1-16(6-9-24(30)27(4)31-5)19-7-8-20-18-15-23(29)22-14-17(28)10-12-26(22,3)21(18)11-13-25(19,20)2/h16-23,28-29H,6-15H2,1-5H3/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1",C[C@H](CCC(=O)N(C)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,MRYPVFSDUDGNJW-BHYUGXBJSA-N,4,4.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
9845918,(S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-succinic acid,437.4,C20H27N3O8,"InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,ZEQLKYSQIAZNOS-NOLJZWGESA-N,7,1,14,1,NA,2,NA,12,2,NA,848,61,NA,121,NA,727,121,NA,5,31
9846716,"(15S,16S)-16-Hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid",453.4,C26H19N3O5,"InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17?,25-,26+/m0/s1",C[C@@]12[C@@](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O,AMSOPBXQXSAAAC-WOPPVIIVSA-N,6,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
9847059,Devd-cho,460.4,C18H28N4O10,"InChI=1S/C18H28N4O10/c1-8(2)15(18(32)20-9(7-23)5-13(26)27)22-17(31)11(3-4-12(24)25)21-16(30)10(19)6-14(28)29/h7-11,15H,3-6,19H2,1-2H3,(H,20,32)(H,21,30)(H,22,31)(H,24,25)(H,26,27)(H,28,29)/t9-,10-,11-,15-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N,ZMZRKOASUWINDA-VEABSNGSSA-N,6,-5.1,5,NA,NA,3,NA,4,1,NA,342,NA,NA,205,NA,274,68,NA,4,13
9847219,"4(3H)-Quinazolinone, 3-(2-chlorophenyl)-2-(2-(6-((diethylamino)methyl)-2-pyridinyl)ethenyl)-6-fluoro-",462.9,C26H24ClFN4O,"InChI=1S/C26H24ClFN4O/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27/h5-16H,3-4,17H2,1-2H3/b15-13+",CCN(CC)CC1=NC(=CC=C1)/C=C/C2=NC3=C(C=C(C=C3)F)C(=O)N2C4=CC=CC=C4Cl,HYHNPUGUPISSQO-FYWRMAATSA-N,7,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9847365,Tyrosyl-valyl-alanyl-aspartic acid,466.5,C21H30N4O8,"InChI=1S/C21H30N4O8/c1-10(2)17(25-19(30)14(22)8-12-4-6-13(26)7-5-12)20(31)23-11(3)18(29)24-15(21(32)33)9-16(27)28/h4-7,10-11,14-15,17,26H,8-9,22H2,1-3H3,(H,23,31)(H,24,29)(H,25,30)(H,27,28)(H,32,33)/t11-,14-,15-,17-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,XVZUMQAMCYSUMS-SIUGBPQLSA-N,1,-3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,1,2
9847548,11-Keto-beta-boswellic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C,YIMHGPSYDOGBPI-YZCVQEKWSA-N,9,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
9847557,"1,2-Ethanediamine, N-(4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyrimidinyl)-N'-(5-nitro-2-pyridinyl)-",471.3,C20H16Cl2N8O2,"InChI=1S/C20H16Cl2N8O2/c21-12-1-3-14(16(22)9-12)18-15(19-24-6-7-25-19)11-28-20(29-18)26-8-5-23-17-4-2-13(10-27-17)30(31)32/h1-4,6-7,9-11H,5,8H2,(H,23,27)(H,24,25)(H,26,28,29)",C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2C3=NC=CN3)NCCNC4=NC=C(C=C4)[N+](=O)[O-],GUMBZKISKUIHJB-UHFFFAOYSA-N,8,4,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
9847826,H-Ile-Glu-Thr-Asp-OH,476.5,C19H32N4O10,"InChI=1S/C19H32N4O10/c1-4-8(2)14(20)17(30)21-10(5-6-12(25)26)16(29)23-15(9(3)24)18(31)22-11(19(32)33)7-13(27)28/h8-11,14-15,24H,4-7,20H2,1-3H3,(H,21,30)(H,22,31)(H,23,29)(H,25,26)(H,27,28)(H,32,33)/t8-,9+,10-,11-,14-,15-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N,WIGIDOKPCACMMH-VJTKVRETSA-N,1,-4.4,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,73,NA,146,73,NA,3,4
9847838,Unii-2X066A8676,476.6,C27H32N4O4,"InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)/t24-,27-/m1/s1",CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)[C@@]4(CCN(C4=O)[C@H](CC(C)C)C(=O)NO)N,QVNZBDLTUKCPGJ-SHQCIBLASA-N,9,3.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
9847853,20(R)-Protopanaxatriol,476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-DLHMIPLTSA-N,6,5.9,1,2,NA,NA,NA,4,NA,NA,69,138,NA,NA,NA,277,NA,NA,3,7
9848024,Neoandrographolide,480.6,C26H40O8,"InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1",C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,YGCYRQKJYWQXHG-RDNQFMDVSA-N,8,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
9848148,"N-(4-Amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide",483.6,C30H33N3O3,"InChI=1S/C30H33N3O3/c1-3-33(4-2)21-24-16-14-22(15-17-24)18-19-25-12-8-9-13-26(25)30(36)32-27(28(34)29(31)35)20-23-10-6-5-7-11-23/h5-19,27H,3-4,20-21H2,1-2H3,(H2,31,35)(H,32,36)/b19-18+",CCN(CC)CC1=CC=C(C=C1)/C=C/C2=CC=CC=C2C(=O)NC(CC3=CC=CC=C3)C(=O)C(=O)N,KFJNQHUVTVCSPY-VHEBQXMUSA-N,7,4.9,4,NA,NA,NA,NA,5,NA,NA,339,NA,NA,NA,NA,423,NA,NA,2,9
9848818,Tauroursodeoxycholic acid,499.7,C26H45NO6S,"InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,BHTRKEVKTKCXOH-LBSADWJPSA-N,12,3.6,26,2,10,18,1,51,1,NA,1467,113,564,1015,56,2877,56,NA,7,109
9849283,Picroside,512.5,C23H28O13,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18?,19?,21?,22+,23?/m1/s1",COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3C4(C2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,AKNILCMFRRDTEY-MRFBWRKESA-N,4,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
9850347,Ac-VDVAD-CHO,543.6,C23H37N5O10,"InChI=1S/C23H37N5O10/c1-10(2)18(25-13(6)30)23(38)27-15(8-17(33)34)21(36)28-19(11(3)4)22(37)24-12(5)20(35)26-14(9-29)7-16(31)32/h9-12,14-15,18-19H,7-8H2,1-6H3,(H,24,37)(H,25,30)(H,26,35)(H,27,38)(H,28,36)(H,31,32)(H,33,34)/t12-,14-,15-,18-,19-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C,OOGHGBCRVSBUHH-GOYXDOSHSA-N,8,-1.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
9851181,7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-benzopyran-4-one,578.5,C27H30O14,"InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O,FKIYLTVJPDLUDL-SLNHTJRHSA-N,5,-0.8,1,1,NA,NA,NA,1,NA,NA,82,82,NA,NA,NA,82,NA,NA,3,3
9851692,3-(3-(3-Hydroxy-2-piperidinyl)-2-oxopropyl)-4(3H)-quinazolinone,301.34,C16H19N3O3,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1",C1C[C@@H]([C@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O,FWVHWDSCPKXMDB-CABCVRRESA-N,7,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
9851724,"2-Thiophenesulfonamide, N-((ethylamino)carbonyl)-3-(4-((5-formyl-4-methoxy-2-phenyl-1H-imidazol-1-yl)methyl)phenyl)-5-(2-methylpropyl)-",580.7,C29H32N4O5S2,"InChI=1S/C29H32N4O5S2/c1-5-30-29(35)32-40(36,37)28-24(16-23(39-28)15-19(2)3)21-13-11-20(12-14-21)17-33-25(18-34)27(38-4)31-26(33)22-9-7-6-8-10-22/h6-14,16,18-19H,5,15,17H2,1-4H3,(H2,30,32,35)",CCNC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C(=C(N=C3C4=CC=CC=C4)OC)C=O,QTOZBSNPDCWHPV-UHFFFAOYSA-N,7,5.6,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
9852086,Ginsenoside C-K,622.9,C36H62O8,"InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C,FVIZARNDLVOMSU-IRFFNABBSA-N,10,5.6,4,1,NA,NA,NA,1,NA,NA,277,69,NA,NA,NA,69,NA,NA,3,6
9852185,Gambogic acid,628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-RRZNCOCZSA-N,11,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
9852364,H-Pyr-Asn-Ser-Pro-Arg-Gly-NH2,639.7,C25H41N11O9,"InChI=1S/C25H41N11O9/c26-17(38)9-14(34-21(42)13-5-6-19(40)32-13)22(43)35-15(11-37)24(45)36-8-2-4-16(36)23(44)33-12(3-1-7-30-25(28)29)20(41)31-10-18(27)39/h12-16,37H,1-11H2,(H2,26,38)(H2,27,39)(H,31,41)(H,32,40)(H,33,44)(H,34,42)(H,35,43)(H4,28,29,30)/t12-,13-,14-,15-,16-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,ZUKYEQRWBONAMM-QXKUPLGCSA-N,5,-6.5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
9852568,Amyloid b-Protein (16-20),652.8,C35H52N6O6,"InChI=1S/C35H52N6O6/c1-22(2)19-27(38-31(42)26(37)17-11-12-18-36)33(44)41-30(23(3)4)34(45)39-28(20-24-13-7-5-8-14-24)32(43)40-29(35(46)47)21-25-15-9-6-10-16-25/h5-10,13-16,22-23,26-30H,11-12,17-21,36-37H2,1-4H3,(H,38,42)(H,39,45)(H,40,43)(H,41,44)(H,46,47)/t26-,27-,28-,29-,30-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCCCN)N,SICITCLFXRGKJW-IIZANFQQSA-N,1,-0.5,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
9852746,Paliperidone Palmitate,664.9,C39H57FN4O4,"InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3",CCCCCCCCCCCCCCCC(=O)OC1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C,VOMKSBFLAZZBOW-UHFFFAOYSA-N,9,10.1,1,NA,NA,1,NA,1,7,1,61,NA,NA,61,NA,61,430,61,5,11
9853583,Ssr-240612 free base,757,C42H52N4O7S,"InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1",C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C,QGWIQIAWOCJRPI-WSCVWKGISA-N,7,6.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
9853654,Pentagastrin,767.9,C37H49N7O9S,"InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t26-,27-,28-,29-/m0/s1",CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N,NEYNJQRKHLUJRU-DZUOILHNSA-N,15,1.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,51,NA,NA,51,NA,NA,2,2
9853848,"Dimethyl 14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate",794.9,C44H50N4O10,"InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3",CCC12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=CC7=C(C=C56)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC,QZRIMAMDGWAHPQ-UHFFFAOYSA-N,3,3.7,1,NA,2,2,NA,2,NA,NA,78,NA,155,155,NA,155,NA,NA,4,7
9854012,Cangrelor,776.4,C17H25Cl2F3N5O12P3S2,"InChI=1S/C17H25Cl2F3N5O12P3S2/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32)/t8-,10-,11-,14-/m1/s1",CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O,PAEBIVWUMLRPSK-IDTAVKCVSA-N,15,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
9854073,Cabazitaxel,835.9,C45H57NO14,"InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1",CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC,BMQGVNUXMIRLCK-OAGWZNDDSA-N,15,2.7,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,NA,NA,NA,1,1
9854289,"N,N'-Bis[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide",744.9,C34H52N18O2,"InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(53)11-9-7-5-6-8-10-12-30(54)44-28-17-25(21(3)47-51-33(39)40)14-26(18-28)22(4)48-52-34(41)42/h13-18H,5-12H2,1-4H3,(H,43,53)(H,44,54)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)/b45-19-,46-20+,47-21-,48-22+",C/C(=N/N=C(N)N)/C1=CC(=CC(=C1)NC(=O)CCCCCCCCC(=O)NC2=CC(=CC(=C2)/C(=N/N=C(N)N)/C)/C(=N\\N=C(N)N)/C)/C(=N/N=C(N)N)/C,PWDYHMBTPGXCSN-BFKCERSTSA-N,6,-0.2,4,NA,NA,1,NA,4,NA,NA,288,NA,NA,72,NA,288,NA,NA,3,9
9854766,Val-Glu-Ser-Tyr-Val-Pro-Leu-Phe-Pro,1050.2,C52H75N9O14,"InChI=1S/C52H75N9O14/c1-28(2)24-35(45(67)57-37(26-31-12-8-7-9-13-31)50(72)61-23-11-15-40(61)52(74)75)56-48(70)39-14-10-22-60(39)51(73)43(30(5)6)59-46(68)36(25-32-16-18-33(63)19-17-32)55-47(69)38(27-62)58-44(66)34(20-21-41(64)65)54-49(71)42(53)29(3)4/h7-9,12-13,16-19,28-30,34-40,42-43,62-63H,10-11,14-15,20-27,53H2,1-6H3,(H,54,71)(H,55,69)(H,56,70)(H,57,67)(H,58,66)(H,59,68)(H,64,65)(H,74,75)/t34-,35-,36-,37-,38-,39-,40-,42-,43-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)N,YGEZVMCBOIUNAB-LOVBEFMQSA-N,3,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9854861,Phe-leu-phe-gln-pro-gln-arg-phe-NH2,1081.3,C54H76N14O10,"InChI=1S/C54H76N14O10/c1-32(2)28-41(66-47(72)36(55)29-33-14-6-3-7-15-33)50(75)67-42(31-35-18-10-5-11-19-35)51(76)64-39(23-25-45(57)70)53(78)68-27-13-21-43(68)52(77)63-38(22-24-44(56)69)49(74)62-37(20-12-26-61-54(59)60)48(73)65-40(46(58)71)30-34-16-8-4-9-17-34/h3-11,14-19,32,36-43H,12-13,20-31,55H2,1-2H3,(H2,56,69)(H2,57,70)(H2,58,71)(H,62,74)(H,63,77)(H,64,76)(H,65,73)(H,66,72)(H,67,75)(H4,59,60,61)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)N,HWYCFZUSOBOBIN-AQJXLSMYSA-N,9,-0.3,7,NA,NA,NA,NA,4,NA,NA,461,NA,NA,NA,NA,263,NA,NA,2,11
9855081,Cyclo[Abu-Sar-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-DL-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51?,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-FVTPFZBWSA-N,6,7.5,4,1,3,8,1,8,5,NA,182,45,136,363,45,363,227,NA,7,30
9855340,alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0),1472.7,C70H125N3O29,"InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,CSXAHYACQIWDLT-JUFCRVMESA-N,3,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9855476,Pyrrolidone carboxylic acid,129.11,C5H7NO3,"InChI=1S/C5H7NO3/c7-4-2-1-3-6(4)5(8)9/h1-3H2,(H,8,9)",C1CC(=O)N(C1)C(=O)O,DQAKJEWZWDQURW-UHFFFAOYSA-N,4,0.6,2,NA,NA,NA,NA,NA,NA,NA,153,NA,NA,NA,NA,NA,NA,NA,1,2
9855521,"3-Amino-2,3-dihydro-1H-inden-1-ol",149.19,C9H11NO,"InChI=1S/C9H11NO/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8-9,11H,5,10H2",C1C(C2=CC=CC=C2C1O)N,PRVIGUZMXLBANS-UHFFFAOYSA-N,4,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9855723,"2-Amino-6-hydroxy-4,7-dimethylbenzothiazole",194.26,C9H10N2OS,"InChI=1S/C9H10N2OS/c1-4-3-6(12)5(2)8-7(4)11-9(10)13-8/h3,12H,1-2H3,(H2,10,11)",CC1=CC(=C(C2=C1N=C(S2)N)C)O,RUTNKAMSWIPHJW-UHFFFAOYSA-N,5,2.4,NA,NA,3,NA,NA,1,NA,NA,NA,NA,279,NA,NA,93,NA,NA,2,4
9856353,Pro-His,252.27,C11H16N4O3,"InChI=1S/C11H16N4O3/c16-10(8-2-1-3-13-8)15-9(11(17)18)4-7-5-12-6-14-7/h5-6,8-9,13H,1-4H2,(H,12,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1",C1C[C@H](NC1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O,BEPSGCXDIVACBU-IUCAKERBSA-N,4,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9856515,Serylarginine,261.279,C9H19N5O4,"InChI=1S/C9H19N5O4/c10-5(4-15)7(16)14-6(8(17)18)2-1-3-13-9(11)12/h5-6,15H,1-4,10H2,(H,14,16)(H,17,18)(H4,11,12,13)",C(CC(C(=O)O)NC(=O)C(CO)N)CN=C(N)N,RZEQTVHJZCIUBT-UHFFFAOYSA-N,4,-5,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
9856782,ALLO-2-hydroxycitric acid,208.12,C6H8O8,"InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m1/s1",C(C(=O)O)[C@@]([C@@H](C(=O)O)O)(C(=O)O)O,ZMJBYMUCKBYSCP-AWFVSMACSA-N,4,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
9858379,"6-Ethyl-N,N'-bis(3-hydroxyphenyl)-1,3,5-triazine-2,4-diamine",323.35,C17H17N5O2,"InChI=1S/C17H17N5O2/c1-2-15-20-16(18-11-5-3-7-13(23)9-11)22-17(21-15)19-12-6-4-8-14(24)10-12/h3-10,23-24H,2H2,1H3,(H2,18,19,20,21,22)",CCC1=NC(=NC(=N1)NC2=CC(=CC=C2)O)NC3=CC(=CC=C3)O,VLHSAZGOCOREQU-UHFFFAOYSA-N,5,3.8,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
9858729,Pinellic acid,330.5,C18H34O5,"InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1",CCCCC[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O,MDIUMSLCYIJBQC-MVFSOIOZSA-N,7,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
9858753,"2,3-Dimethyl-6-phenyl-12h-[1,3]dioxolo[4,5-h]imidazo[1,2-c][2,3]benzodiazepine",331.4,C20H17N3O2,"InChI=1S/C20H17N3O2/c1-12-13(2)23-19(21-12)9-15-8-17-18(25-11-24-17)10-16(15)20(22-23)14-6-4-3-5-7-14/h3-8,10H,9,11H2,1-2H3",CC1=C(N2C(=N1)CC3=CC4=C(C=C3C(=N2)C5=CC=CC=C5)OCO4)C,ZFQASTCWCGRURV-UHFFFAOYSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9858940,"2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-tert-butyl-1H-imidazol-5-yl)-6-methylpyridine",335.4,C20H21N3O2,"InChI=1S/C20H21N3O2/c1-12-6-5-7-14(21-12)18-17(22-19(23-18)20(2,3)4)13-8-9-15-16(10-13)25-11-24-15/h5-10H,11H2,1-4H3,(H,22,23)",CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=C(C=C3)OCO4,WGZOTBUYUFBEPZ-UHFFFAOYSA-N,8,4.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,1,2
9859069,(R)-3-Methyl-5-(1-methylpyrrolidin-2-yl)isoxazole,166.22,C9H14N2O,"InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m1/s1",CC1=NOC(=C1)[C@H]2CCCN2C,ILLGYRJAYAAAEW-MRVPVSSYSA-N,7,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9859079,"1,3,3,5-Tetramethyl-6-azabicyclo[3.2.1]octane",167.29,C11H21N,"InChI=1S/C11H21N/c1-9(2)5-10(3)7-11(4,6-9)12-8-10/h12H,5-8H2,1-4H3",CC1(CC2(CC(C1)(NC2)C)C)C,KJNPYCPXGWCVRN-UHFFFAOYSA-N,4,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9859094,(-)-beta-Elemene,204.35,C15H24,"InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m0/s1",CC(=C)[C@H]1CC[C@]([C@H](C1)C(=C)C)(C)C=C,OPFTUNCRGUEPRZ-ZNMIVQPWSA-N,7,6.1,4,1,NA,1,NA,1,NA,NA,256,64,NA,64,NA,64,NA,NA,4,7
9859434,"3'-Tert-Butyl-2,2,2-trifluoroacetophenone",230.23,C12H13F3O,"InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-5-8(7-9)10(16)12(13,14)15/h4-7H,1-3H3",CC(C)(C)C1=CC=CC(=C1)C(=O)C(F)(F)F,XAZQUPBUJONHAF-UHFFFAOYSA-N,7,4.4,3,1,NA,NA,NA,NA,NA,NA,279,93,NA,NA,NA,NA,NA,NA,2,4
9859632,(2S)-2-Amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid,242.66,C10H11ClN2O3,"InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1",C1=CC(=C(C=C1Cl)N)C(=O)C[C@@H](C(=O)O)N,HQLHZNDJQSRKDT-QMMMGPOBSA-N,5,-1.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,1,2
9859662,"N-Formyl-3,4-methylenedioxy-benzylidine-gamma-butyrolactam",245.23,C13H11NO4,"InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5-",C\\1CN(C(=O)/C1=C\\C2=CC3=C(C=C2)OCO3)C=O,LZGGUFLRKIMBDQ-YHYXMXQVSA-N,6,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
9859674,Benzofuranylpropylaminopentane,245.36,C16H23NO,"InChI=1S/C16H23NO/c1-3-7-14(17-10-4-2)12-15-11-13-8-5-6-9-16(13)18-15/h5-6,8-9,11,14,17H,3-4,7,10,12H2,1-2H3",CCCC(CC1=CC2=CC=CC=C2O1)NCCC,LJHIBIVAYHQPBT-UHFFFAOYSA-N,3,4.4,1,NA,NA,2,NA,NA,NA,NA,89,NA,NA,177,NA,NA,NA,NA,2,3
9859837,8-Methoxy-2-chloro-acetamidotetraline,253.72,C13H16ClNO2,"InChI=1S/C13H16ClNO2/c1-17-12-4-2-3-9-5-6-10(7-11(9)12)15-13(16)8-14/h2-4,10H,5-8H2,1H3,(H,15,16)",COC1=CC=CC2=C1CC(CC2)NC(=O)CCl,QKPXFSKGGAUJNY-UHFFFAOYSA-N,8,2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
9859866,4-Methyl-2-oxo-2H-chromen-7-yl sulfamate,255.25,C10H9NO5S,"InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)",CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)N,UFGBGFMPBMEVMI-UHFFFAOYSA-N,7,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
9859947,"(1s,2s)-2-(3,4-Dichlorobenzoyl)cyclopropanecarboxylic Acid",259.079,C11H8Cl2O3,"InChI=1S/C11H8Cl2O3/c12-8-2-1-5(3-9(8)13)10(14)6-4-7(6)11(15)16/h1-3,6-7H,4H2,(H,15,16)/t6-,7-/m0/s1",C1[C@@H]([C@H]1C(=O)O)C(=O)C2=CC(=C(C=C2)Cl)Cl,ZBRKMOHDGFGXLN-BQBZGAKWSA-N,8,2.5,1,NA,2,1,NA,2,NA,NA,88,NA,175,88,NA,175,NA,NA,4,6
9859994,Trozamicol,260.37,C16H24N2O,"InChI=1S/C16H24N2O/c19-16-6-9-17-12-15(16)18-10-7-14(8-11-18)13-4-2-1-3-5-13/h1-5,14-17,19H,6-12H2/t15-,16-/m1/s1",C1CNC[C@H]([C@@H]1O)N2CCC(CC2)C3=CC=CC=C3,XUPDJGDKEAPXHU-HZPDHXFCSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9860294,2-Butyl-9-methyl-8-(triazol-2-yl)purin-6-amine,272.31,C12H16N8,"InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)",CCCCC1=NC(=C2C(=N1)N(C(=N2)N3N=CC=N3)C)N,CYYQMAWUIRPCNW-UHFFFAOYSA-N,9,1.8,NA,NA,NA,9,NA,NA,2,NA,NA,NA,NA,744,NA,NA,165,NA,2,11
9860716,"3-[Ethyl(3,5-dimethylphenyl)amino]-2-hydroxy-1-propanesulfonic acid",287.38,C13H21NO4S,"InChI=1S/C13H21NO4S/c1-4-14(8-13(15)9-19(16,17)18)12-6-10(2)5-11(3)7-12/h5-7,13,15H,4,8-9H2,1-3H3,(H,16,17,18)",CCN(CC(CS(=O)(=O)O)O)C1=CC(=CC(=C1)C)C,CDGBQMHYFARRCC-UHFFFAOYSA-N,2,1.4,17,1,NA,24,NA,24,NA,NA,1215,71,NA,1715,NA,1715,NA,NA,4,66
9861070,Culifolin,298.4,C19H22O3,"InChI=1S/C19H22O3/c1-13(2)5-7-15-11-14(6-8-17(20)21)12-16-9-10-19(3,4)22-18(15)16/h5-6,8-12H,7H2,1-4H3,(H,20,21)/b8-6+",CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)/C=C/C(=O)O)C,ZKUFWHYBAKVWMB-SOFGYWHQSA-N,3,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
9861166,6-O-Sulfo-2-(acetylamino)-2-deoxy-D-glucopyranose,301.27,C8H15NO9S,"InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6-,7-,8?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)O)O)O,WJFVEEAIYIOATH-RTRLPJTCSA-N,2,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9861183,"l-Arginyl-3,4-spermidine",301.43,C13H31N7O,"InChI=1S/C13H31N7O/c14-6-1-2-7-18-8-4-10-19-12(21)11(15)5-3-9-20-13(16)17/h11,18H,1-10,14-15H2,(H,19,21)(H4,16,17,20)/t11-/m0/s1",C(CCNCCCNC(=O)[C@H](CCCN=C(N)N)N)CN,CXJFWYHJODPOFD-NSHDSACASA-N,4,-2.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
9861286,"(4S,4As,4bS,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,9,10-octahydrophenanthrene-4,10a-diol",304.5,C20H32O2,"InChI=1S/C20H32O2/c1-6-18(4)11-8-15-14(13-18)7-12-20(22)17(2,3)10-9-16(21)19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m0/s1",C[C@@]1(CC[C@H]2C(=C1)CC[C@@]3([C@@]2([C@H](CCC3(C)C)O)C)O)C=C,MCDCRJGLZBKTID-CZKCSJLSSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9862076,Cyazofamid,324.79,C13H13ClN4O2S,"InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3",CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl,YXKMMRDKEKCERS-UHFFFAOYSA-N,15,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
9862166,"3,6-Dimethyl-N-(Pentan-3-Yl)-2-(2,4,6-Trimethylphenoxy)pyridin-4-Amine",326.5,C21H30N2O,"InChI=1S/C21H30N2O/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3,(H,22,23)",CCC(CC)NC1=C(C(=NC(=C1)C)OC2=C(C=C(C=C2C)C)C)C,VIZBSVDBNLAVAW-UHFFFAOYSA-N,8,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
9862248,Sobetirome,328.4,C20H24O4,"InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)",CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OCC(=O)O,QNAZTOHXCZPOSA-UHFFFAOYSA-N,11,4.9,NA,NA,NA,NA,NA,7,NA,NA,NA,NA,NA,NA,NA,459,NA,NA,1,7
9862634,Dizocilpine free base,221.3,C16H15N,"InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15?,16-/m0/s1",C[C@@]12C3=CC=CC=C3CC(N1)C4=CC=CC=C24,LBOJYSIDWZQNJS-LYKKTTPLSA-N,11,2.8,145,47,38,123,4,345,52,1,6582,2133,1725,5583,182,15660,2360,45,8,755
9862769,Morachalcone A,340.4,C20H20O5,"InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+",CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C,NXBYIJSAISXPKJ-WEVVVXLNSA-N,9,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
9862937,Fabomotizole,307.4,C15H21N3O2S,"InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)",CCOC1=CC2=C(C=C1)N=C(N2)SCCN3CCOCC3,WWNUCVSRRUDYPP-UHFFFAOYSA-N,7,2.3,2,NA,NA,2,NA,3,2,NA,144,NA,NA,144,NA,216,144,NA,4,9
9863010,"1,3-Dihydro-5-[3-[4-(phenylmethyl)-1-2H-benzimidazol-2-one",345.4,C22H23N3O,"InChI=1S/C22H23N3O/c26-22-23-20-9-8-18(16-21(20)24-22)7-4-12-25-13-10-19(11-14-25)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H2,23,24,26)",C1CN(CCC1CC2=CC=CC=C2)CC#CC3=CC4=C(C=C3)NC(=O)N4,JJEXWPHPFZLTCU-UHFFFAOYSA-N,7,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9863341,"2,4-Pentadienoic acid, 3-methyl-5-((1S,2S)-2-methyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)cyclopropyl)-, (2E,4E)-",352.5,C24H32O2,"InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1",C/C(=C\\C(=O)O)/C=C/[C@@H]1C[C@]1(C)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C,BOOOLEGQBVUTKC-NVQSDHBMSA-N,10,7.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
9863672,Ripasudil,323.4,C15H18FN3O2S,"InChI=1S/C15H18FN3O2S/c1-11-8-17-6-3-7-19(11)22(20,21)14-5-2-4-12-9-18-10-13(16)15(12)14/h2,4-5,9-11,17H,3,6-8H2,1H3/t11-/m0/s1",C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F,QSKQVZWVLOIIEV-NSHDSACASA-N,12,1.5,3,NA,NA,NA,NA,1,NA,NA,212,NA,NA,NA,NA,77,NA,NA,2,4
9863769,4-Trifluoromethoxy-N-(2-trifluoromethyl-benzyl)-benzamidine,362.27,C16H12F6N2O,"InChI=1S/C16H12F6N2O/c17-15(18,19)13-4-2-1-3-11(13)9-24-14(23)10-5-7-12(8-6-10)25-16(20,21)22/h1-8H,9H2,(H2,23,24)",C1=CC=C(C(=C1)CN=C(C2=CC=C(C=C2)OC(F)(F)F)N)C(F)(F)F,YGOCAMFQDLFNQK-UHFFFAOYSA-N,7,4.6,NA,NA,NA,1,1,NA,1,NA,NA,NA,NA,100,100,NA,100,NA,3,3
9863776,5Z-7-Oxozeaenol,362.4,C19H22O7,"InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1",C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O,NEQZWEXWOFPKOT-BYRRXHGESA-N,9,2.6,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,140,NA,NA,2,3
9864510,CBiPES,377.5,C21H19N3O2S,"InChI=1S/C21H19N3O2S/c1-2-27(25,26)24(16-18-5-4-12-23-15-18)21-7-3-6-20(13-21)19-10-8-17(14-22)9-11-19/h3-13,15H,2,16H2,1H3",CCS(=O)(=O)N(CC1=CN=CC=C1)C2=CC=CC(=C2)C3=CC=C(C=C3)C#N,HDVYXILCBYGKGU-UHFFFAOYSA-N,7,3.2,1,NA,NA,1,NA,1,1,NA,87,NA,NA,87,NA,87,87,NA,4,4
9864529,"Pyridinium, 3-[[(dimethylamino)carbonyl]oxy]-1-methyl-2-[[2-[(phenylamino)carbonyl]hydrazinylidene]methyl]-",342.4,C17H20N5O3,"InChI=1S/C17H19N5O3/c1-21(2)17(24)25-15-10-7-11-22(3)14(15)12-18-20-16(23)19-13-8-5-4-6-9-13/h4-12H,1-3H3,(H,19,23)/p+1",C[N+]1=CC=CC(=C1/C=N/NC(=O)NC2=CC=CC=C2)OC(=O)N(C)C,IQGJWFFWATWNCB-UHFFFAOYSA-O,0,1.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
9864550,"(2R,3S)-1-[(Phenanthren-3-yl)carbonyl]piperazine-2,3-dicarboxylic acid",378.4,C21H18N2O5,"InChI=1S/C21H18N2O5/c24-19(23-10-9-22-17(20(25)26)18(23)21(27)28)14-8-7-13-6-5-12-3-1-2-4-15(12)16(13)11-14/h1-8,11,17-18,22H,9-10H2,(H,25,26)(H,27,28)/t17-,18+/m0/s1",C1CN([C@H]([C@H](N1)C(=O)O)C(=O)O)C(=O)C2=CC3=C(C=CC4=CC=CC=C43)C=C2,VVUAQPXBYDYTDF-ZWKOTPCHSA-N,7,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
9864626,Cymserine,379.5,C23H29N3O2,"InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21?,23-/m0/s1",CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N(C4[C@]3(CCN4C)C)C,NKJRRVBTMYRXRB-YANBTOMASA-N,7,3.4,17,5,NA,2,NA,8,NA,NA,1380,406,NA,162,NA,650,NA,NA,4,32
9865375,"(3S,5S)-5-(3-(Cyclopentyloxy)-4-methoxyphenyl)-3-(3-methylbenzyl)piperidin-2-one",393.5,C25H31NO3,"InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1",CC1=CC(=CC=C1)C[C@@H]2C[C@H](CNC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4,ABEJDMOBAFLQNJ-NHCUHLMSSA-N,6,4.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9865384,Befiradol,393.9,C20H22ClF2N3O,"InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3",CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F,PKZXLMVXBZICTF-UHFFFAOYSA-N,11,3.2,1,NA,NA,8,NA,4,2,NA,76,NA,NA,609,NA,304,152,NA,4,15
9865515,Mocetinostat,396.4,C23H20N6O,"InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)",C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4,HRNLUBSXIHFDHP-UHFFFAOYSA-N,12,2.8,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
9865528,Mirabegron,396.5,C21H24N4O2S,"InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1",C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O,PBAPPPCECJKMCM-IBGZPJMESA-N,13,2.1,1,16,NA,9,NA,2,1,NA,59,950,NA,534,NA,119,59,NA,5,29
9865808,4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide,401.8,C16H11ClF3N3O2S,"InChI=1S/C16H11ClF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)",C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Cl,NSQNZEUFHPTJME-UHFFFAOYSA-N,12,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
9866696,"10-beta-D-Glucopyranosyl-1,8-dihydroxy-3-hydroxymethyl-9(10H)-anthrone",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-CGISPIQUSA-N,10,-0.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,1,3
9866960,N-(4-Sulfophenyl)adenosine,423.4,C16H17N5O7S,"InChI=1S/C16H17N5O7S/c22-5-10-12(23)13(24)16(28-10)21-7-19-11-14(17-6-18-15(11)21)20-8-1-3-9(4-2-8)29(25,26)27/h1-4,6-7,10,12-13,16,22-24H,5H2,(H,17,18,20)(H,25,26,27)/t10-,12-,13-,16-/m1/s1",C1=CC(=CC=C1NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)S(=O)(=O)O,ZUEJJBKBTNSMGJ-XNIJJKJLSA-N,6,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
9867744,"(3R,7S,8R)-8-Ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),15,17,19,21,23,25-heptaen-8-ol",437.6,C29H31N3O,"InChI=1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20?,21?,22?,27-,28-,29-/m0/s1",C[C@]12CCC3C(C1CC[C@]2(C#C)O)CCC4=CC5=NC6=NC7=CC=CC=C7N6C=C5C[C@]34C,YBCYJDNOPAFFOW-HJROXUHBSA-N,3,6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9867750,2-(4-Cyclohexylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)sulfinylphenyl]acetonitrile,437.6,C25H31N3O2S,"InChI=1S/C25H31N3O2S/c1-30-22-9-13-24(14-10-22)31(29)23-11-7-20(8-12-23)25(19-26)28-17-15-27(16-18-28)21-5-3-2-4-6-21/h7-14,21,25H,2-6,15-18H2,1H3",COC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C(C#N)N3CCN(CC3)C4CCCCC4,BFELQLHLUNQIHL-UHFFFAOYSA-N,7,4.1,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
9867869,Ginkgolide-C,440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-DTDWCABLSA-N,6,-1.4,3,1,NA,NA,NA,NA,NA,NA,237,79,NA,NA,NA,NA,NA,NA,2,4
9867951,"3-(4-Hydroxyphenyl)-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]propanoic acid",441.6,C27H39NO4,"InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O,DEQLZTQITSWABQ-PDBXOOCHSA-N,2,6.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9868452,"N-[4-[(3Ar,9bS)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-4-phenylbenzamide",451.6,C29H29N3O2,"InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1",C1[C@@H]2COC3=C([C@H]2CN1CCCCNC(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C=C(C=C3)C#N,QQJHRQZZCNYDMX-VPUSJEBWSA-N,9,4.8,NA,NA,NA,7,NA,1,6,NA,NA,NA,NA,558,NA,80,478,NA,3,14
9868491,Tafluprost,452.5,C25H34F2O5,"InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1",CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/C(COC2=CC=CC=C2)(F)F)O)O,WSNODXPBBALQOF-VEJSHDCNSA-N,13,4.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,132,NA,NA,1,2
9868551,Peaqx,454.2,C17H17BrN3O5P,"InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17?/m0/s1",C[C@@H](C1=CC=C(C=C1)Br)NC(C2=C3C(=CC=C2)NC(=O)C(=O)N3)P(=O)(O)O,XXZGNAZRWCBSBK-WFVOFKTRSA-N,7,-1.6,6,NA,1,1,NA,4,2,NA,433,NA,72,72,NA,289,144,NA,5,14
9868928,N-[(2S)-4-Methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid (phenylmethyl) ester,461.6,C25H39N3O5,"InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1",CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1,QEJRGURBLQWEOU-FKBYEOEOSA-N,9,4.4,3,NA,NA,2,NA,4,NA,NA,222,NA,NA,148,NA,295,NA,NA,3,9
9868983,"Imidazo(2,1-b)thiazole, 6-(4-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butoxy)phenyl)-",462.6,C26H30N4O2S,"InChI=1S/C26H30N4O2S/c1-31-25-7-3-2-6-24(25)29-15-13-28(14-16-29)12-4-5-18-32-22-10-8-21(9-11-22)23-20-30-17-19-33-26(30)27-23/h2-3,6-11,17,19-20H,4-5,12-16,18H2,1H3",COC1=CC=CC=C1N2CCN(CC2)CCCCOC3=CC=C(C=C3)C4=CN5C=CSC5=N4,XFCPMLXQURUUPM-UHFFFAOYSA-N,7,5.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
9870468,"(S)-2-[((S)-3-Acetyl-thiazolidine-4-carbonyl)-amino]-3-[4-(2,6-dichloro-benzyloxy)-phenyl]-propionic acid",497.4,C22H22Cl2N2O5S,"InChI=1S/C22H22Cl2N2O5S/c1-13(27)26-12-32-11-20(26)21(28)25-19(22(29)30)9-14-5-7-15(8-6-14)31-10-16-17(23)3-2-4-18(16)24/h2-8,19-20H,9-12H2,1H3,(H,25,28)(H,29,30)/t19-,20+/m0/s1",CC(=O)N1CSC[C@@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=C(C=CC=C3Cl)Cl)C(=O)O,YBKFCWABWAQJTN-VQTJNVASSA-N,6,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9870539,"(1R,3S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-3-ethoxy-7-ethyl-7-hydroxynon-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",498.7,C32H50O4,"InChI=1S/C32H50O4/c1-7-32(35,8-2)19-11-13-30(36-9-3)23(5)27-16-17-28-24(12-10-18-31(27,28)6)14-15-25-20-26(33)21-29(34)22(25)4/h14-15,23,26-30,33-35H,4,7-10,12,16-21H2,1-3,5-6H3/b24-14+,25-15-/t23-,26-,27-,28+,29+,30?,31-/m1/s1",CCC(CC)(CC#CC([C@H](C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)OCC)O,WDIVIMUPISTHIC-BZQMTDSRSA-N,5,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
9871419,Ticagrelor,522.6,C23H28F2N6O4S,"InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1",CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F,OEKWJQXRCDYSHL-FNOIDJSQSA-N,14,2,2,NA,NA,NA,NA,2,NA,NA,99,NA,NA,NA,NA,99,NA,NA,2,4
9872634,"L-Proline, 4-cyclohexyl-1-[2-[(R)-[(1S)-2-methyl-1-(1-oxopropoxy)propoxy](4-phenylbutyl)phosphinyl]acetyl]-, (4S)-",563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26-,30?,39?/m0/s1",CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@H](C[C@H]2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-VOARXEPJSA-N,7,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
9872976,Proanthocyanidin A1,576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1",C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-TXZJYACMSA-N,9,2.4,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
9873146,"N-[(2R,3S)-1-[[(1R,3S)-3-(Aminomethyl)cyclohexyl]methylamino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide",585.7,C33H43N7O3,"InChI=1S/C33H43N7O3/c1-21(26-20-35-27-10-3-2-9-25(26)27)30(31(41)36-19-23-8-6-7-22(17-23)18-34)38-32(42)39-15-13-24(14-16-39)40-29-12-5-4-11-28(29)37-33(40)43/h2-5,9-12,20-24,30,35H,6-8,13-19,34H2,1H3,(H,36,41)(H,37,43)(H,38,42)/t21-,22-,23+,30+/m0/s1",C[C@@H](C1=CNC2=CC=CC=C21)[C@H](C(=O)NC[C@@H]3CCC[C@@H](C3)CN)NC(=O)N4CCC(CC4)N5C6=CC=CC=C6NC5=O,DDVPVAOEMZRZQU-CXDLDTBJSA-N,4,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9873261,"(2R)-1-[(1S)-1-[4-(1,3-Benzodioxol-5-ylsulfonyl)phenyl]ethyl]-2-methyl-4-(4-methyl-1-propylsulfonylpiperidin-4-yl)piperazine",591.8,C29H41N3O6S2,"InChI=1S/C29H41N3O6S2/c1-5-18-39(33,34)31-14-12-29(4,13-15-31)30-16-17-32(22(2)20-30)23(3)24-6-8-25(9-7-24)40(35,36)26-10-11-27-28(19-26)38-21-37-27/h6-11,19,22-23H,5,12-18,20-21H2,1-4H3/t22-,23+/m1/s1",CCCS(=O)(=O)N1CCC(CC1)(C)N2CCN([C@@H](C2)C)[C@@H](C)C3=CC=C(C=C3)S(=O)(=O)C4=CC5=C(C=C4)OCO5,WHTGUJCOADGPEQ-PKTZIBPZSA-N,4,3.9,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
9873530,Chembl4449096,602.7,C35H42N2O7,"InChI=1S/C35H42N2O7/c1-41-30-22-27(23-31(42-2)33(30)43-3)32(38)34(39)37-21-8-7-19-29(37)35(40)44-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-36-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28?,29-/m0/s1",COC1=CC(=CC(=C1OC)OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCC3=CC=CC=C3)CCCC4=CN=CC=C4,FPYPCCMYCGEALM-XIJSCUBXSA-N,3,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
9874174,Wpe-III-31C,640.8,C35H52N4O7,"InChI=1S/C35H52N4O7/c1-23(2)19-28(31(41)38-30(24(3)4)32(42)45-8)36-33(43)39(21-26-17-13-10-14-18-26)22-29(40)27(20-25-15-11-9-12-16-25)37-34(44)46-35(5,6)7/h9-18,23-24,27-30,40H,19-22H2,1-8H3,(H,36,43)(H,37,44)(H,38,41)/t27-,28-,29+,30-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)N(CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O,DINAVFJXFRFCRE-ZXYZSCNASA-N,7,5.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9874413,Fvflm,655.8,C34H49N5O6S,"InChI=1S/C34H49N5O6S/c1-21(2)18-27(31(41)36-26(34(44)45)16-17-46-5)37-32(42)28(20-24-14-10-7-11-15-24)38-33(43)29(22(3)4)39-30(40)25(35)19-23-12-8-6-9-13-23/h6-15,21-22,25-29H,16-20,35H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,40)(H,44,45)/t25-,26-,27-,28-,29-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N,DZULWABHLAOJOY-ZIUUJSQJSA-N,3,0.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9874426,Neogrifolin,328.5,C22H32O2,"InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+",CC1=CC(=CC(=C1C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)O,JWDIUXFSIWOGDP-VZRGJMDUSA-N,6,7.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9875401,Rivaroxaban,435.9,C19H18ClN3O5S,"InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1",C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl,KGFYHTZWPPHNLQ-AWEZNQCLSA-N,16,2.5,7,20,NA,NA,NA,2,1,NA,316,903,NA,NA,NA,90,45,NA,4,30
9875516,Denufosol,773.3,C18H27N5O21P4,"InChI=1S/C18H27N5O21P4/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29)/t8-,9+,10+,13+,14+,15+,16+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O,FPNPSEMJLALQSA-MIYUEGBISA-N,10,-8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
9876533,"[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40-,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-MDHHOXSCSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
9877306,Lipid A,1798.4,C94H178N2O25P2,"InChI=1S/C94H178N2O25P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-84(103)115-78(66-60-54-48-42-35-29-23-17-11-5)72-86(105)119-92-88(96-82(101)71-77(65-59-53-47-41-34-28-22-16-10-4)114-83(102)67-61-55-49-43-36-30-24-18-12-6)93(116-79(73-97)90(92)120-122(107,108)109)113-74-80-89(106)91(118-85(104)70-76(99)64-58-52-46-40-33-27-21-15-9-3)87(94(117-80)121-123(110,111)112)95-81(100)69-75(98)63-57-51-45-39-32-26-20-14-8-2/h75-80,87-94,97-99,106H,7-74H2,1-6H3,(H,95,100)(H,96,101)(H2,107,108,109)(H2,110,111,112)/t75-,76",CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,GZQKNULLWNGMCW-PWQABINMSA-N,7,26.4,2,NA,NA,NA,NA,4,NA,NA,100,NA,NA,NA,NA,200,NA,NA,2,6
9878109,Fluorothymidine F-18,243.22,C10H13FN2O4,"InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1/i11-1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)[18F],UXCAQJAQSWSNPQ-ZIVQXEJRSA-N,7,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,1,1
9878329,Guibourtinidol,258.269,C15H14O4,"InChI=1S/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2/t13-,15+/m0/s1",C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O)O,RHYGXRGFSFQNLC-DZGCQCFKSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
9878825,"(2R,3R,4S,5R)-2-(6-Aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol",281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-11(8(19)7(18)5(2-17)20-11)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,17-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",C[C@@]1([C@@H]([C@@H]([C@H](O1)CO)O)O)N2C=NC3=C(N=CN=C32)N,MXYRZDAGKTVQIL-IOSLPCCCSA-N,5,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9881256,1-(4-Methyl-5-thiazolyl)-1-phenylmethylamine,204.29,C11H12N2S,"InChI=1S/C11H12N2S/c1-8-11(14-7-13-8)10(12)9-5-3-2-4-6-9/h2-7,10H,12H2,1H3",CC1=C(SC=N1)C(C2=CC=CC=C2)N,VDKZCTMYVCPCSU-UHFFFAOYSA-N,4,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9881504,Eslicarbazepine,254.28,C15H14N2O2,"InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1",C1[C@@H](C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O,BMPDWHIDQYTSHX-AWEZNQCLSA-N,10,1.4,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,135,68,NA,2,3
9881652,Dehydroxymethylepoxyquinomicin,261.23,C13H11NO5,"InChI=1S/C13H11NO5/c15-8-4-2-1-3-6(8)13(18)14-7-5-9(16)11-12(19-11)10(7)17/h1-5,10-12,15,17H,(H,14,18)/t10-,11+,12-/m0/s1",C1=CC=C(C(=C1)C(=O)NC2=CC(=O)[C@@H]3[C@H]([C@H]2O)O3)O,IUOMATKBBPCLFR-TUAOUCFPSA-N,6,0,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,203,NA,NA,1,3
9881901,"Estra-1,3,5(10),8-tetraene-3,17-diol, (17alpha)-",270.4,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16-17,19-20H,2,4,6-9H2,1H3/t16-,17+,18-/m0/s1",C[C@]12CCC3=C([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O,UWYDUSMQFLTKBQ-KSZLIROESA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9882094,"(9Z,12Z,15Z)-9,12,15-Octadecatrienamide",277.4,C18H31NO,"InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)/b4-3-,7-6-,10-9-",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N,NHUOWASJBBPFMB-PDBXOOCHSA-N,6,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9882189,Blarcamesine,281.4,C19H23NO,"InChI=1S/C19H23NO/c1-20(2)15-18-13-14-21-19(18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3",CN(C)CC1CCOC1(C2=CC=CC=C2)C3=CC=CC=C3,BOTHKNZTGGXFEQ-UHFFFAOYSA-N,7,3.5,11,2,NA,2,NA,5,NA,NA,910,165,NA,165,NA,413,NA,NA,4,20
9882580,"Phenol, 3,3'-(3,6-pyridazinediyldiimino)bis-",294.31,C16H14N4O2,"InChI=1S/C16H14N4O2/c21-13-5-1-3-11(9-13)17-15-7-8-16(20-19-15)18-12-4-2-6-14(22)10-12/h1-10,21-22H,(H,17,19)(H,18,20)",C1=CC(=CC(=C1)O)NC2=NN=C(C=C2)NC3=CC(=CC=C3)O,GYNDFOLSPPBBIK-UHFFFAOYSA-N,5,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9882981,(-)-Gallocatechin,306.27,C15H14O7,"InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1",C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O,XMOCLSLCDHWDHP-DOMZBBRYSA-N,6,0,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
9883002,2-[(4-Phenoxyphenyl)sulfonylmethyl]thiirane,306.4,C15H14O3S2,"InChI=1S/C15H14O3S2/c16-20(17,11-14-10-19-14)15-8-6-13(7-9-15)18-12-4-2-1-3-5-12/h1-9,14H,10-11H2",C1C(S1)CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3,LSONWRHLFZYHIN-UHFFFAOYSA-N,9,3.2,5,1,NA,NA,NA,7,NA,NA,353,71,NA,NA,NA,494,NA,NA,3,13
9883040,(R)-3-(3-Hexylsulfanyl-pyrazin-2-yloxy)-1-aza-bicyclo[2.2.1]heptane,307.5,C16H25N3OS,"InChI=1S/C16H25N3OS/c1-2-3-4-5-10-21-16-15(17-7-8-18-16)20-14-12-19-9-6-13(14)11-19/h7-8,13-14H,2-6,9-12H2,1H3/t13?,14-/m0/s1",CCCCCCSC1=NC=CN=C1O[C@H]2CN3CCC2C3,CBUABSHDAKLYKZ-KZUDCZAMSA-N,5,3.5,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
9883500,5alpha-Pregnan-3alpha-ol-20-one,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17+,18?,19?,20-,21+/m0/s1",CC(=O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-LOPWJTSLSA-N,10,4.9,62,9,NA,14,NA,70,1,NA,3391,492,NA,766,NA,3828,55,NA,5,156
9883705,"Anthranilic acid, N-((alpha,alpha,alpha-trifluoro-m-tolyl)carbamoyl)-",324.25,C15H11F3N2O3,"InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)",C1=CC=C(C(=C1)C(=O)O)NC(=O)NC2=CC=CC(=C2)C(F)(F)F,CTNQAPPDQTYTHM-UHFFFAOYSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9883933,Gabapentin enacarbil,329.39,C16H27NO6,"InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)",CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O,TZDUHAJSIBHXDL-UHFFFAOYSA-N,11,3.1,2,1,NA,2,NA,2,NA,1,141,71,NA,141,NA,141,NA,71,5,8
9884251,(S)-4-(Isopropylthio)-alpha-[(S)-1-(octylamino)ethyl]benzenemethanol,337.6,C20H35NOS,"InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20+/m0/s1",CCCCCCCCN[C@@H](C)[C@H](C1=CC=C(C=C1)SC(C)C)O,BFCDFTHTSVTWOG-FXAWDEMLSA-N,8,5.8,3,3,NA,NA,NA,1,NA,NA,216,216,NA,NA,NA,72,NA,NA,3,7
9884612,Epirosmanol,346.4,C20H26O5,"InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3",CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O,LCAZOMIGFDQMNC-UHFFFAOYSA-N,5,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
9884642,Naproxcinod,347.4,C18H21NO6,"InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1",C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-],AKFJWRDCWYYTIG-ZDUSSCGKSA-N,11,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
9884685,PI-103,348.4,C19H16N4O3,"InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2",C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O,TUVCWJQQGGETHL-UHFFFAOYSA-N,9,2.7,1,NA,NA,1,NA,2,NA,NA,68,NA,NA,68,NA,136,NA,NA,3,4
9885319,"1-Azabicyclo[2.2.2]oct-8-yl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate",362.5,C23H26N2O2,"InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2",C1CN2CCC1C(C2)OC(=O)N3CCC4=CC=CC=C4C3C5=CC=CC=C5,FBOUYBDGKBSUES-UHFFFAOYSA-N,10,4,NA,1,NA,3,NA,NA,NA,NA,NA,70,NA,209,NA,NA,NA,NA,2,4
9885748,"4-Piperidinone, 3,5-bis[(2-fluorophenyl)methylene]-, acetate, (3E,5E)-",311.3,C19H15F2NO,"InChI=1S/C19H15F2NO/c20-17-7-3-1-5-13(17)9-15-11-22-12-16(19(15)23)10-14-6-2-4-8-18(14)21/h1-10,22H,11-12H2/b15-9+,16-10+",C\\1NC/C(=C\\C2=CC=CC=C2F)/C(=O)/C1=C/C3=CC=CC=C3F,NIVYQYSNRUIFIF-KAVGSWPWSA-N,8,3.4,1,NA,NA,1,NA,NA,1,NA,82,NA,NA,82,NA,NA,82,NA,3,3
9885817,N-(4-Fluorophenylsulfonyl)-L-Valyl-L-Leucinal,372.5,C17H25FN2O4S,"InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)/t14-,16-/m0/s1",CC(C)C[C@@H](C=O)NC(=O)[C@H](C(C)C)NS(=O)(=O)C1=CC=C(C=C1)F,WSJWUIDLGZAXID-HOCLYGCPSA-N,8,3,1,NA,NA,1,NA,4,1,NA,78,NA,NA,78,NA,312,78,NA,4,7
9886034,"(1R,2R,3R,5R,6R)-2-Amino-3-((3,4-dichlorobenzyl)oxy)-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid",378.2,C15H14Cl2FNO5,"InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1",C1[C@@H]2[C@@H]([C@]2(C(=O)O)F)[C@@]([C@@H]1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N,LFAGGDAZZKUVKO-JAGWWQSPSA-N,7,-0.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
9886035,"2-Amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid",378.2,C15H14Cl2FNO5,"InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)",C1C2C(C2(C(=O)O)F)C(C1OCC3=CC(=C(C=C3)Cl)Cl)(C(=O)O)N,LFAGGDAZZKUVKO-UHFFFAOYSA-N,2,-0.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
9886249,"1-(6-Cyano-3-pyridylcarbonyl)-5',8'-difluorospiro[piperidine-4,2'(1'H)-quinazoline]-4'-amine",382.4,C19H16F2N6O,"InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)",C1CN(CCC12NC3=C(C=CC(=C3C(=N2)N)F)F)C(=O)C4=CN=C(C=C4)C#N,GIZYIOOBBUHOBS-UHFFFAOYSA-N,8,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9887039,Methyl (7E)-7-[(2R)-2-[6-(4-methylphenyl)hexyl]-5-oxocyclopent-3-en-1-ylidene]heptanoate,396.6,C26H36O3,"InChI=1S/C26H36O3/c1-21-15-17-22(18-16-21)11-7-3-4-8-12-23-19-20-25(27)24(23)13-9-5-6-10-14-26(28)29-2/h13,15-20,23H,3-12,14H2,1-2H3/b24-13+/t23-/m1/s1",CC1=CC=C(C=C1)CCCCCC[C@@H]\\2C=CC(=O)/C2=C/CCCCCC(=O)OC,RHQDOVRJBSRATA-HPTBBYBNSA-N,4,7.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
9887255,"24,25-Epoxycholesterol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24?,26+,27-/m1/s1",C[C@H](CCC1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C,OSENKJZWYQXHBN-SUSFDCQQSA-N,4,6.6,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
9887537,Adoprazine,405.5,C24H24FN3O2,"InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2",C1CN(CCN1CC2=CC(=CN=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5,IUVSEUFHPNITEQ-UHFFFAOYSA-N,9,3.7,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,80,NA,80,80,NA,3,3
9887712,Dapagliflozin,408.9,C21H25ClO6,"InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1",CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl,JVHXJTBJCFBINQ-ADAARDCZSA-N,15,2.3,5,NA,1,2,NA,4,NA,NA,267,NA,53,107,NA,214,NA,NA,4,12
9887803,"6-Chloro-3-(3-(2,3-dichlorophenyl)ureido)-2-hydroxybenzenesulfonamide",410.7,C13H10Cl3N3O4S,"InChI=1S/C13H10Cl3N3O4S/c14-6-2-1-3-8(10(6)16)18-13(21)19-9-5-4-7(15)12(11(9)20)24(17,22)23/h1-5,20H,(H2,17,22,23)(H2,18,19,21)",C1=CC(=C(C(=C1)Cl)Cl)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)N)O,WTLRWOHEKQGKDS-UHFFFAOYSA-N,8,3.1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
9887812,Solabegron,410.9,C23H23ClN2O3,"InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m0/s1",C1=CC(=CC(=C1)C(=O)O)C2=CC(=CC=C2)NCCNC[C@@H](C3=CC(=CC=C3)Cl)O,LLDXOPKUNJTIRF-QFIPXVFZSA-N,11,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
9887884,"10,10-Bis[(2-fluoro-4-pyridinyl)methyl]-9(10H)-anthracenone",412.4,C26H18F2N2O,"InChI=1S/C26H18F2N2O/c27-23-13-17(9-11-29-23)15-26(16-18-10-12-30-24(28)14-18)21-7-3-1-5-19(21)25(31)20-6-2-4-8-22(20)26/h1-14H,15-16H2",C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2(CC4=CC(=NC=C4)F)CC5=CC(=NC=C5)F,MUJBUUDUXGDXLW-UHFFFAOYSA-N,8,5.8,3,NA,NA,NA,NA,1,NA,NA,273,NA,NA,NA,NA,91,NA,NA,2,4
9888030,1-[3-(9H-Carbazol-9-yl)propyl]-4-(2-methoxyphenyl)piperidin-4-ol,414.5,C27H30N2O2,"InChI=1S/C27H30N2O2/c1-31-26-14-7-4-11-23(26)27(30)15-19-28(20-16-27)17-8-18-29-24-12-5-2-9-21(24)22-10-3-6-13-25(22)29/h2-7,9-14,30H,8,15-20H2,1H3",COC1=CC=CC=C1C2(CCN(CC2)CCCN3C4=CC=CC=C4C5=CC=CC=C53)O,XZZYCJOGZYEPPW-UHFFFAOYSA-N,6,4.8,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
9888249,1-(4-Bromophenyl)-2-(1-methylpyridin-1-ium-2-yl)ethanone,291.16,C14H13BrNO,"InChI=1S/C14H13BrNO/c1-16-9-3-2-4-13(16)10-14(17)11-5-7-12(15)8-6-11/h2-9H,10H2,1H3/q+1",C[N+]1=CC=CC=C1CC(=O)C2=CC=C(C=C2)Br,ABKAHMCVCKGZSX-UHFFFAOYSA-N,2,3,6,1,NA,NA,NA,NA,NA,NA,531,89,NA,NA,NA,NA,NA,NA,2,7
9888401,"9-(2-(4-Morpholinyl)ethyl)-2,4-di-1-pyrrolidinyl-9H-pyrimido(4,5-b)indole",420.6,C24H32N6O,"InChI=1S/C24H32N6O/c1-2-8-20-19(7-1)21-22(28-9-3-4-10-28)25-24(29-11-5-6-12-29)26-23(21)30(20)14-13-27-15-17-31-18-16-27/h1-2,7-8H,3-6,9-18H2",C1CCN(C1)C2=NC(=NC3=C2C4=CC=CC=C4N3CCN5CCOCC5)N6CCCC6,OSWIGURBWHFXSX-UHFFFAOYSA-N,6,3.4,1,NA,NA,NA,NA,4,NA,NA,89,NA,NA,NA,NA,354,NA,NA,2,5
9888535,"1-(6-Methylergolin-8beta-ylmethyl)-1,2,4-triazole",307.4,C18H21N5,"InChI=1S/C18H21N5/c1-22-8-12(9-23-11-19-10-21-23)5-15-14-3-2-4-16-18(14)13(7-20-16)6-17(15)22/h2-4,7,10-12,15,17,20H,5-6,8-9H2,1H3/t12-,15-,17-/m1/s1",CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CN5C=NC=N5,AIBHLZVVPXCTKY-SRCQZFHVSA-N,3,2.3,NA,NA,NA,2,1,NA,1,NA,NA,NA,NA,186,93,NA,93,NA,3,4
9889006,Hexabutylguanidinium,396.7,C25H54N3,"InChI=1S/C25H54N3/c1-7-13-19-26(20-14-8-2)25(27(21-15-9-3)22-16-10-4)28(23-17-11-5)24-18-12-6/h7-24H2,1-6H3/q+1",CCCCN(CCCC)C(=[N+](CCCC)CCCC)N(CCCC)CCCC,CJTDRDJUGRBDKP-UHFFFAOYSA-N,2,7.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
9889212,N1-Dansyl-spermine,435.6,C22H37N5O2S,"InChI=1S/C22H37N5O2S/c1-27(2)21-11-5-10-20-19(21)9-6-12-22(20)30(28,29)26-18-8-17-25-15-4-3-14-24-16-7-13-23/h5-6,9-12,24-26H,3-4,7-8,13-18,23H2,1-2H3",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCNCCCCNCCCN,NSUSGNAFCIMCDH-UHFFFAOYSA-N,6,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
9889366,Mibampator,438.6,C21H30N2O4S2,"InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1",C[C@@H](CNS(=O)(=O)C(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)CCNS(=O)(=O)C,ULRDYYKSPCRXAJ-KRWDZBQOSA-N,9,3.4,4,5,NA,1,NA,NA,NA,NA,339,423,NA,85,NA,NA,NA,NA,3,10
9890369,Arg-Lys-Arg,458.6,C18H38N10O4,"InChI=1S/C18H38N10O4/c19-8-2-1-6-12(27-14(29)11(20)5-3-9-25-17(21)22)15(30)28-13(16(31)32)7-4-10-26-18(23)24/h11-13H,1-10,19-20H2,(H,27,29)(H,28,30)(H,31,32)(H4,21,22,25)(H4,23,24,26)/t11-,12-,13-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N,FSNVAJOPUDVQAR-AVGNSLFASA-N,5,-7.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
9890474,"(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-(2-Hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30?/m0/s1",CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-BKYULYPYSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
9890801,Evatanepag,468.6,C25H28N2O5S,"InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)",CC(C)(C)C1=CC=C(C=C1)CN(CC2=CC(=CC=C2)OCC(=O)O)S(=O)(=O)C3=CN=CC=C3,WOHRHWDYFNWPNG-UHFFFAOYSA-N,10,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
9890888,Geranylgeranyl transferase inhibitor-2147,470.6,C28H30N4O3,"InChI=1S/C28H30N4O3/c1-18(2)13-26(28(34)35-3)32-27(33)24-12-11-20(30-16-21-15-29-17-31-21)14-25(24)23-10-6-8-19-7-4-5-9-22(19)23/h4-12,14-15,17-18,26,30H,13,16H2,1-3H3,(H,29,31)(H,32,33)/t26-/m0/s1",CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43,TUQRZGWNDBXSNP-SANMLTNESA-N,8,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
9891226,Epothilone C,477.7,C26H39NO5S,"InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1",C[C@H]1CCC/C=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C,BEFZAMRWPCMWFJ-QJKGZULSSA-N,8,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
9891901,"N-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]-9H-fluorene-2-carboxamide",494.5,C28H29Cl2N3O,"InChI=1S/C28H29Cl2N3O/c29-25-8-5-9-26(27(25)30)33-16-14-32(15-17-33)13-4-3-12-31-28(34)21-10-11-24-22(19-21)18-20-6-1-2-7-23(20)24/h1-2,5-11,19H,3-4,12-18H2,(H,31,34)",C1CN(CCN1CCCCNC(=O)C2=CC3=C(C=C2)C4=CC=CC=C4C3)C5=C(C(=CC=C5)Cl)Cl,YJPWVCIGSHWNON-UHFFFAOYSA-N,8,6.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
9892288,"2-[4-[2-(1H-Benzimidazol-2-ylsulfanyl)ethyl]piperazin-1-yl]-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]acetamide",502.7,C23H30N6OS3,"InChI=1S/C23H30N6OS3/c1-16-14-19(31-2)21(22(24-16)32-3)27-20(30)15-29-10-8-28(9-11-29)12-13-33-23-25-17-6-4-5-7-18(17)26-23/h4-7,14H,8-13,15H2,1-3H3,(H,25,26)(H,27,30)",CC1=CC(=C(C(=N1)SC)NC(=O)CN2CCN(CC2)CCSC3=NC4=CC=CC=C4N3)SC,VGGMTOYKEDKFLN-UHFFFAOYSA-N,9,3.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9893054,"N-[(1R,2R)-6-[1-[(4-Fluorophenyl)methyl-methylamino]ethylideneamino]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide",507.6,C32H30FN3O2,"InChI=1S/C32H30FN3O2/c1-21(36(2)20-22-8-15-27(33)16-9-22)34-28-17-14-26-18-30(37)31(29(26)19-28)35-32(38)25-12-10-24(11-13-25)23-6-4-3-5-7-23/h3-17,19,30-31,37H,18,20H2,1-2H3,(H,35,38)/t30-,31-/m1/s1",CC(=NC1=CC2=C(C[C@H]([C@@H]2NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)O)C=C1)N(C)CC5=CC=C(C=C5)F,KOQVBYSCBCRVQJ-FIRIVFDPSA-N,7,5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
9893924,"1-[3-[(5-Bromo-2-pyridinyl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]thiourea",556.3,C22H25BrCl2N6S,"InChI=1S/C22H25BrCl2N6S/c23-17-5-7-21(29-12-17)31(14-16-4-6-19(24)20(25)11-16)10-2-9-28-22(32)27-8-1-3-18-13-26-15-30-18/h4-7,11-13,15H,1-3,8-10,14H2,(H,26,30)(H2,27,28,32)",C1=CC(=C(C=C1CN(CCCNC(=S)NCCCC2=CN=CN2)C3=NC=C(C=C3)Br)Cl)Cl,UREJDUPKGMFJRU-UHFFFAOYSA-N,8,5.3,5,NA,NA,NA,NA,1,NA,NA,430,NA,NA,NA,NA,86,NA,NA,2,6
9894522,Kayaflavone,580.5,C33H24O10,"InChI=1S/C33H24O10/c1-39-19-7-4-16(5-8-19)26-14-23(37)32-24(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-25(20)40-2)27-13-22(36)31-21(35)11-18(34)12-29(31)42-27/h4-15,34-35,38H,1-3H3",COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC,RROKRDUARFDCDH-UHFFFAOYSA-N,5,6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9894584,Naringin dihydrochalcone,582.5,C27H34O14,"InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=C(C=C4)O)O)CO)O)O)O)O)O,CWBZAESOUBENAP-QVNVHUMTSA-N,10,-0.3,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
9894948,"5-(2,4-Disulfophenyl)-3-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenyl)-2H-tetrazol-3-ium",579.5,C20H15N6O11S2,"InChI=1S/C20H14N6O11S2/c1-37-18-10-14(26(29)30)6-9-17(18)24-22-20(21-23(24)12-2-4-13(5-3-12)25(27)28)16-8-7-15(38(31,32)33)11-19(16)39(34,35)36/h2-11H,1H3,(H-,31,32,33,34,35,36)/p+1",COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]2=NC(=NN2C3=CC=C(C=C3)[N+](=O)[O-])C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O,HXTJSSXEGZMAEH-UHFFFAOYSA-O,1,3.5,6,2,NA,1,NA,6,NA,NA,365,122,NA,61,NA,366,NA,NA,4,15
9895697,Z-Asp-Glu-Val-Asp-chloromethylketone,643,C27H35ClN4O12,"InChI=1S/C27H35ClN4O12/c1-14(2)23(26(42)30-17(10-21(36)37)19(33)12-28)32-24(40)16(8-9-20(34)35)29-25(41)18(11-22(38)39)31-27(43)44-13-15-6-4-3-5-7-15/h3-7,14,16-18,23H,8-13H2,1-2H3,(H,29,41)(H,30,42)(H,31,43)(H,32,40)(H,34,35)(H,36,37)(H,38,39)/t16-,17-,18-,23-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC1=CC=CC=C1,GRXANEWUMQJHCJ-ORQYLMBXSA-N,4,0.2,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
9895923,H-Ser-Leu-Ile-Gly-Arg-Leu-OH,657.8,C29H55N9O8,"InChI=1S/C29H55N9O8/c1-7-17(6)23(38-26(43)20(11-15(2)3)36-24(41)18(30)14-39)27(44)34-13-22(40)35-19(9-8-10-33-29(31)32)25(42)37-21(28(45)46)12-16(4)5/h15-21,23,39H,7-14,30H2,1-6H3,(H,34,44)(H,35,40)(H,36,41)(H,37,42)(H,38,43)(H,45,46)(H4,31,32,33)/t17-,18-,19-,20-,21-,23-/m0/s1",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N,CNOKQOBEMGIIAH-JYAZKYGWSA-N,4,-3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,212,NA,NA,1,3
9896164,Ac-DEVD-AMC,675.6,C30H37N5O13,"InChI=1S/C30H37N5O13/c1-13(2)26(35-27(44)18(7-8-22(37)38)33-29(46)19(11-23(39)40)31-15(4)36)30(47)34-20(12-24(41)42)28(45)32-16-5-6-17-14(3)9-25(43)48-21(17)10-16/h5-6,9-10,13,18-20,26H,7-8,11-12H2,1-4H3,(H,31,36)(H,32,45)(H,33,46)(H,34,47)(H,35,44)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20-,26-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C,ALZSTTDFHZHSCA-RNVDEAKXSA-N,8,-1.3,3,1,NA,NA,NA,3,NA,NA,228,76,NA,NA,NA,228,NA,NA,3,7
9896552,Thr-Gly-Glu-Asn-His-Arg,712.7,C27H44N12O11,"InChI=1S/C27H44N12O11/c1-12(40)21(29)25(48)34-10-19(42)36-14(4-5-20(43)44)22(45)39-17(8-18(28)41)24(47)38-16(7-13-9-32-11-35-13)23(46)37-15(26(49)50)3-2-6-33-27(30)31/h9,11-12,14-17,21,40H,2-8,10,29H2,1H3,(H2,28,41)(H,32,35)(H,34,48)(H,36,42)(H,37,46)(H,38,47)(H,39,45)(H,43,44)(H,49,50)(H4,30,31,33)/t12-,14+,15+,16+,17+,21+/m1/s1",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O,DYKREADAOYJBCO-HRRVUXGWSA-N,3,-8.7,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
9897518,"(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6Ar,6bS,8aS,11S,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31?,34-,35-,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-WNJLEGMWSA-N,11,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
9897590,Human beta-amyloid protein 42 (1-7),888.9,C37H52N12O14,"InChI=1S/C37H52N12O14/c1-18(44-31(57)21(38)14-28(52)53)30(56)45-23(9-10-27(50)51)33(59)47-24(12-19-6-3-2-4-7-19)34(60)46-22(8-5-11-42-37(39)40)32(58)48-25(13-20-16-41-17-43-20)35(61)49-26(36(62)63)15-29(54)55/h2-4,6-7,16-18,21-26H,5,8-15,38H2,1H3,(H,41,43)(H,44,57)(H,45,56)(H,46,60)(H,47,59)(H,48,58)(H,49,61)(H,50,51)(H,52,53)(H,54,55)(H,62,63)(H4,39,40,42)/t18-,21-,22-,23-,24-,25-,26-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N,NAXHRWJOLGQQHO-NWIIOLSNSA-N,4,-6.6,5,1,NA,NA,NA,NA,NA,NA,449,90,NA,NA,NA,NA,NA,NA,2,6
9897726,Ser-Ala-Leu-Leu-Arg-Ser-Ile-Pro-Ala,927.1,C41H74N12O12,"InChI=1S/C41H74N12O12/c1-9-22(6)31(39(63)53-15-11-13-30(53)38(62)47-24(8)40(64)65)52-37(61)29(19-55)51-34(58)26(12-10-14-45-41(43)44)48-35(59)28(17-21(4)5)50-36(60)27(16-20(2)3)49-32(56)23(7)46-33(57)25(42)18-54/h20-31,54-55H,9-19,42H2,1-8H3,(H,46,57)(H,47,62)(H,48,59)(H,49,56)(H,50,60)(H,51,58)(H,52,61)(H,64,65)(H4,43,44,45)/t22-,23-,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1",CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)N,HIDSKNWSNLZRBT-ACNOIZITSA-N,1,-4.1,7,NA,NA,2,NA,8,NA,NA,564,NA,NA,161,NA,644,NA,NA,3,17
9897771,18b-Glycyrrhetic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22-,23+,26+,27-,28-,29+,30+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-AWOGJAJBSA-N,8,6.4,7,1,NA,3,NA,4,NA,NA,411,59,NA,176,NA,235,NA,NA,4,15
9898279,Ginsenoside rb1,1109.3,C54H92O23,"InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C,GZYPWOGIYAIIPV-JBDTYSNRSA-N,12,0.3,23,5,3,9,NA,22,NA,NA,1384,301,181,542,NA,1324,NA,NA,5,62
9898635,Ganglioside GM2,1384.7,C67H121N3O26,"InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,GIVLTTJNORAZON-HDBOBKCLSA-N,5,5.6,6,3,1,1,NA,97,NA,1,364,182,61,61,NA,5882,NA,61,6,109
9898642,N-(Octadecanoyl)-4R-hydroxysphinganine,584,C36H73NO4,"InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/t33-,34+,36-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,IEZRNEGTKRQRFV-LFBNJJMOSA-N,7,13.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
9898671,Kahalalide F,1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\\C)/C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N1)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C,RCGXNDQKCXNWLO-YUHQQKLOSA-N,6,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
9898814,Doxyl,116.14,C5H10NO2,"InChI=1S/C5H10NO2/c1-5(2)3-8-4-6(5)7/h3-4H2,1-2H3",CC1(COCN1[O])C,DCXJOVUZENRYSH-UHFFFAOYSA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
9898815,t-Butyldimethylsilyl,115.27,C6H15Si,"InChI=1S/C6H15Si/c1-6(2,3)7(4)5/h1-5H3",CC(C)(C)[Si](C)C,ILMRJRBKQSSXGY-UHFFFAOYSA-N,5,NULL,2,NA,NA,NA,NA,2,1,NA,150,NA,NA,NA,NA,150,75,NA,3,5
9898826,"3,4,5-Trimethyl-2(5H)-furanone",126.15,C7H10O2,"InChI=1S/C7H10O2/c1-4-5(2)7(8)9-6(4)3/h6H,1-3H3",CC1C(=C(C(=O)O1)C)C,OSFZDFIHIYXIEL-UHFFFAOYSA-N,5,0.9,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
9899050,Asn-Gly,189.17,C6H11N3O4,"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)/t3-/m0/s1",C([C@@H](C(=O)NCC(=O)O)N)C(=O)N,KLKHFFMNGWULBN-VKHMYHEASA-N,5,-5.2,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,166,NA,NA,2,3
9899130,"4H-Thieno[2,3-c]isoquinolin-5-one",201.25,C11H7NOS,"InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)",C1=CC=C2C(=C1)C3=C(NC2=O)SC=C3,LQJVOLSLAFIXSV-UHFFFAOYSA-N,10,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
9899562,"(R*,S*)-2-(T-Butylamino)1-(3-chlorophenyl) propanol",241.76,C13H20ClNO,"InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12-/m0/s1",C[C@@H]([C@@H](C1=CC(=CC=C1)Cl)O)NC(C)(C)C,NDPTTXIBLSWNSF-CABZTGNLSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,NA,NA,2,2
9900576,"Didesmethylsibutramine, (+)-",251.79,C15H22ClN,"InChI=1S/C15H22ClN/c1-11(2)10-14(17)15(8-3-9-15)12-4-6-13(16)7-5-12/h4-7,11,14H,3,8-10,17H2,1-2H3/t14-/m1/s1",CC(C)C[C@H](C1(CCC1)C2=CC=C(C=C2)Cl)N,WQSACWZKKZPCHN-CQSZACIVSA-N,4,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9900579,Arginyl-Asparagine,288.3,C10H20N6O4,"InChI=1S/C10H20N6O4/c11-5(2-1-3-15-10(13)14)8(18)16-6(9(19)20)4-7(12)17/h5-6H,1-4,11H2,(H2,12,17)(H,16,18)(H,19,20)(H4,13,14,15)",C(CC(C(=O)NC(CC(=O)N)C(=O)O)N)CN=C(N)N,JSLGXODUIAFWCF-UHFFFAOYSA-N,4,-6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
9900746,"3-(2,6-Diethylphenyl)-1H-quinazoline-2,4-dione",294.3,C18H18N2O2,"InChI=1S/C18H18N2O2/c1-3-12-8-7-9-13(4-2)16(12)20-17(21)14-10-5-6-11-15(14)19-18(20)22/h5-11H,3-4H2,1-2H3,(H,19,22)",CCC1=C(C(=CC=C1)CC)N2C(=O)C3=CC=CC=C3NC2=O,HJBJGSGWHRZAFR-UHFFFAOYSA-N,5,3.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,1,1
9901793,1-(5-Cyclobutyl-2-thiazolyl)-3-(5-isoquinolyl)urea,324.4,C17H16N4OS,"InChI=1S/C17H16N4OS/c22-16(21-17-19-10-15(23-17)11-3-1-4-11)20-14-6-2-5-12-9-18-8-7-13(12)14/h2,5-11H,1,3-4H2,(H2,19,20,21,22)",C1CC(C1)C2=CN=C(S2)NC(=O)NC3=CC=CC4=C3C=CN=C4,XDNYSGYXQHZDEY-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9901946,Edonerpic,291.4,C16H21NO2S,"InChI=1S/C16H21NO2S/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16/h2-3,5,9-10,15,18H,1,4,6-8,11-12H2",C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O,HQNACSFBDBYLJP-UHFFFAOYSA-N,6,2.6,13,1,NA,1,NA,8,1,NA,1040,80,NA,91,NA,640,80,NA,5,24
9903341,"1,1-Dicyano-2-[6-(dimethylamino)naphthalene-2-yl]propene",261.32,C17H15N3,"InChI=1S/C17H15N3/c1-12(16(10-18)11-19)13-4-5-15-9-17(20(2)3)7-6-14(15)8-13/h4-9H,1-3H3",CC(=C(C#N)C#N)C1=CC2=C(C=C1)C=C(C=C2)N(C)C,OGQSKUQBPUTFHS-UHFFFAOYSA-N,2,4,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
9903482,N-Acetylcarnosine,268.27,C11H16N4O4,"InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m0/s1",CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O,BKAYIFDRRZZKNF-VIFPVBQESA-N,5,-1.5,9,1,NA,NA,NA,9,NA,NA,661,73,NA,NA,NA,661,NA,NA,3,19
9903497,"N-(6-Chloropyridin-3-yl)-3,4-difluorobenzamide",268.64,C12H7ClF2N2O,"InChI=1S/C12H7ClF2N2O/c13-11-4-2-8(6-16-11)17-12(18)7-1-3-9(14)10(15)5-7/h1-6H,(H,17,18)",C1=CC(=C(C=C1C(=O)NC2=CN=C(C=C2)Cl)F)F,GDGUOCFTHNGPBK-UHFFFAOYSA-N,7,2.8,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
9903507,(2S)-1-[2-[[(2S)-Pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic Acid,269.3,C12H19N3O4,"InChI=1S/C12H19N3O4/c16-10(15-6-2-4-9(15)12(18)19)7-14-11(17)8-3-1-5-13-8/h8-9,13H,1-7H2,(H,14,17)(H,18,19)/t8-,9-/m0/s1",C1C[C@H](NC1)C(=O)NCC(=O)N2CCC[C@H]2C(=O)O,BRPMXFSTKXXNHF-IUCAKERBSA-N,6,-3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
9903685,"(9S)-3-Hydroxy-9-methyl-6-nitro-7,8,9,10-tetrahydropyrido[3,4-f]quinoxalin-9-ium-2-olate",276.25,C12H12N4O4,"InChI=1S/C12H12N4O4/c1-15-3-2-6-7(5-15)10-8(4-9(6)16(19)20)13-11(17)12(18)14-10/h4H,2-3,5H2,1H3,(H,13,17)(H,14,18)",CN1CCC2=C(C=C3C(=C2C1)NC(=O)C(=O)N3)[N+](=O)[O-],GDSGJOIKTYTOQG-UHFFFAOYSA-N,6,0.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,263,NA,NA,1,3
9903757,"1H-Cyclopenta(C)furan-1-one, hexahydro-5-methylene-6a-(2-naphthalenylmethyl)-, (3aS,6aS)-",278.3,C19H18O2,"InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1",C=C1C[C@@H]2COC(=O)[C@@]2(C1)CC3=CC4=CC=CC=C4C=C3,CVIRWLJKDBYYOG-MJGOQNOKSA-N,7,3.9,1,NA,1,1,NA,1,NA,NA,87,NA,87,87,NA,87,NA,NA,4,4
9903970,Asenapine,285.8,C17H16ClNO,"InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3",CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24,VSWBSWWIRNCQIJ-UHFFFAOYSA-N,16,3.8,1,8,NA,4,2,2,2,NA,62,499,NA,249,125,125,125,NA,6,19
9904294,L-Clausenamide,297.3,C18H19NO3,"InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m1/s1",CN1[C@H]([C@H]([C@@H](C1=O)O)C2=CC=CC=C2)[C@H](C3=CC=CC=C3)O,WGYGSZOQGYRGIP-NCOADZHNSA-N,3,1.5,4,2,NA,1,NA,3,NA,NA,333,166,NA,83,NA,249,NA,NA,4,10
9904718,Dcp-LA,308.5,C20H36O2,"InChI=1S/C20H36O2/c1-2-3-7-10-16-13-18(16)15-19-14-17(19)11-8-5-4-6-9-12-20(21)22/h16-19H,2-15H2,1H3,(H,21,22)",CCCCCC1CC1CC2CC2CCCCCCCC(=O)O,CONYTTFKIUJZOF-UHFFFAOYSA-N,5,7.7,4,3,NA,1,NA,3,NA,NA,329,247,NA,82,NA,247,NA,NA,4,11
9904800,"4,6-Dibromo-3-hydroxyanthranilic acid",310.93,C7H5Br2NO3,"InChI=1S/C7H5Br2NO3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,10H2,(H,12,13)",C1=C(C(=C(C(=C1Br)O)N)C(=O)O)Br,SEAVVBUQSYHVKP-UHFFFAOYSA-N,5,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9904975,(+)-Rotigotine,315.5,C19H25NOS,"InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m1/s1",CCCN(CCC1=CC=CS1)[C@@H]2CCC3=C(C2)C=CC=C3O,KFQYTPMOWPVWEJ-MRXNPFEDSA-N,5,4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9905090,"4-(2-(Aminomethyl)-1,3-thiazol-4-yl)-2,6-di(tert-butyl)phenol",318.5,C18H26N2OS,"InChI=1S/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C2=CSC(=N2)CN,HAQOEWGSBVQDHB-UHFFFAOYSA-N,3,4.5,NA,NA,2,3,NA,NA,1,NA,NA,NA,182,273,NA,NA,91,NA,3,6
9905162,Monacolin J,320.4,C19H28O4,"InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1",C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O,ZDFOBOYQVYMVCW-IRUSZSJRSA-N,5,2.3,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
9905648,"4-[(E)-2-[(1R,5R,6R,8Ar)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-2H-furan-5-one",332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1",C[C@@]12CC[C@H]([C@@](C1CCC(=C)[C@H]2/C=C/C3=CCOC3=O)(C)CO)O,XMJAJFVLHDIEHF-XKZZETQMSA-N,6,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
9905831,(-)-Phenserine,337.4,C20H23N3O2,"InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18?,20-/m0/s1",C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C,PBHFNBQPZCRWQP-IJHRGXPZSA-N,6,2.3,17,3,NA,2,NA,6,NA,NA,1380,244,NA,162,NA,487,NA,NA,4,28
9906039,Tetrahydrodemethoxydiferuloylmethane,342.4,C20H22O5,"InChI=1S/C20H22O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,21,24H,4-5,9-10,13H2,1H3",COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=C(C=C2)O)O,HJFYFYWETUVIHT-UHFFFAOYSA-N,6,2.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
9906452,Physostigmine Carbamate 17a,351.4,C21H25N3O2,"InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19?,21-/m0/s1",CC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N(C4[C@]3(CCN4C)C)C,JGAGHIIOCADQOV-QWAKEFERSA-N,7,2.7,5,1,NA,NA,NA,2,NA,1,443,89,NA,NA,NA,177,NA,89,4,9
9906855,Dexrabeprazole,359.4,C18H21N3O3S,"InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1",CC1=C(C=CN=C1C[S@@](=O)C2=NC3=CC=CC=C3N2)OCCCOC,YREYEVIYCVEVJK-RUZDIDTESA-N,8,1.9,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
9906860,(2R)-2-Amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one,359.5,C20H29N3O3,"InChI=1S/C20H29N3O3/c1-15(21)20(25)23-12-10-22(11-13-23)9-2-14-26-18-7-5-17(6-8-18)19(24)16-3-4-16/h5-8,15-16H,2-4,9-14,21H2,1H3/t15-/m1/s1",C[C@H](C(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CC3)N,KPXVCGPCRXEDLT-OAHLLOKOSA-N,9,1.2,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
9907077,"4-Methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(trifluoromethyl)benzamide",364.4,C19H19F3N2O2,"InChI=1S/C19H19F3N2O2/c1-24-8-7-12-3-5-15(9-14(12)11-24)23-18(25)13-4-6-17(26-2)16(10-13)19(20,21)22/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,25)",CN1CCC2=C(C1)C=C(C=C2)NC(=O)C3=CC(=C(C=C3)OC)C(F)(F)F,HSAUNWQVISCPTB-UHFFFAOYSA-N,5,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9907157,CID 9907157,365.5,C20H31NO3S,"InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3/b15-11+",CCN1CC/C(=C\\C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)/S1(=O)=O,HFWZBWTWCKQUCB-RVDMUPIBSA-N,8,4.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
9907284,"1-(5-Cyanopyridin-2-yl)-3-((1S,2S)-2-(6-fluoro-2-hydroxy-3-propanoylphenyl)cyclopropyl)urea",368.4,C19H17FN4O3,"InChI=1S/C19H17FN4O3/c1-2-15(25)11-4-5-13(20)17(18(11)26)12-7-14(12)23-19(27)24-16-6-3-10(8-21)9-22-16/h3-6,9,12,14,26H,2,7H2,1H3,(H2,22,23,24,27)/t12-,14+/m1/s1",CCC(=O)C1=C(C(=C(C=C1)F)[C@@H]2C[C@@H]2NC(=O)NC3=NC=C(C=C3)C#N)O,NKPHEWJJTGPRSL-OCCSQVGLSA-N,8,2.3,7,1,NA,11,NA,18,NA,NA,301,43,NA,473,NA,774,NA,NA,4,37
9907323,Cutamesine,368.5,C23H32N2O2,"InChI=1S/C23H32N2O2/c1-26-22-11-10-21(19-23(22)27-2)12-14-25-17-15-24(16-18-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-11,19H,6,9,12-18H2,1-2H3",COC1=C(C=C(C=C1)CCN2CCN(CC2)CCCC3=CC=CC=C3)OC,UVSWWUWQVAQPJR-UHFFFAOYSA-N,10,3.9,9,2,NA,4,NA,9,NA,NA,643,143,NA,286,NA,643,NA,NA,4,24
9907436,"(S)-5-Bromo-N-((1-ethylpyrrolidin-2-YL)methyl)-2,3-dimethoxybenzamide",371.27,C16H23BrN2O3,"InChI=1S/C16H23BrN2O3/c1-4-19-7-5-6-12(19)10-18-16(20)13-8-11(17)9-14(21-2)15(13)22-3/h8-9,12H,4-7,10H2,1-3H3,(H,18,20)/t12-/m0/s1",CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2)Br)OC)OC,QAECXZXKVURFMR-LBPRGKRZSA-N,9,2.7,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,350,NA,NA,88,NA,2,5
9907847,4-Isopropylphenserine,379.5,C23H29N3O2,"InChI=1S/C23H29N3O2/c1-15(2)16-6-8-17(9-7-16)24-22(27)28-18-10-11-20-19(14-18)23(3)12-13-25(4)21(23)26(20)5/h6-11,14-15,21H,12-13H2,1-5H3,(H,24,27)/t21-,23+/m1/s1",CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN4C)C)C,NKJRRVBTMYRXRB-GGAORHGYSA-N,7,3.4,17,5,NA,2,NA,8,NA,NA,1380,406,NA,162,NA,650,NA,NA,4,32
9907899,"3beta-(3,4-Dimethoxyphenyl)-4beta-(3,4-dimethoxystyryl)cyclohexene",380.5,C24H28O4,"InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+/t18-,20-/m1/s1",COC1=C(C=C(C=C1)/C=C/[C@H]2CCC=C[C@H]2C3=CC(=C(C=C3)OC)OC)OC,PHLVYOUORNHOLU-ORRSMYTKSA-N,1,5.7,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
9907994,Carbobenzoxy-valinyl-phenylalaninal,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)",CC(C)C(C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2,NGBKFLTYGSREKK-UHFFFAOYSA-N,6,2.7,10,NA,NA,1,NA,16,NA,NA,691,NA,NA,69,NA,1105,NA,NA,3,27
9908107,Cholest-5-EN-3-one,384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C,GGCLNOIGPMGLDB-GYKMGIIDSA-N,10,8.2,22,4,NA,5,NA,14,NA,2,1488,270,NA,338,NA,947,NA,135,5,47
9908268,Fingolimod phosphate,387.5,C19H34NO5P,"InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)",CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N,LRFKWQGGENFBFO-UHFFFAOYSA-N,8,0.8,3,1,NA,NA,NA,9,NA,NA,206,69,NA,NA,NA,619,NA,NA,3,13
9908426,"6-[4-[(2-Methoxyethoxy)methyl]phenyl]-5-methyl-3-phenyl-isoxazolo[4,5-c]pyridin-4(5H)-one",390.4,C23H22N2O4,"InChI=1S/C23H22N2O4/c1-25-19(17-10-8-16(9-11-17)15-28-13-12-27-2)14-20-21(23(25)26)22(24-29-20)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3",CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3)C4=CC=C(C=C4)COCCOC,YCAACZFPADQMAR-UHFFFAOYSA-N,6,2.8,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
9908880,"7-(Tert-Butyl)-3-(2,5-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-[1,2,4]triazolo[4,3-b]pyridazine",399.4,C19H19F2N7O,"InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3",CC(C)(C)C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F,BQDUNOMMYOKHEP-UHFFFAOYSA-N,9,3.2,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
9909154,(3S)-N-[(1R)-2-[4-(3-Aminopropylamino)butylamino]-1-hydroxy-2-oxoethyl]-7-(diaminomethylideneamino)-3-hydroxyheptanamide,403.5,C17H37N7O4,"InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16+/m0/s1",C(CCN=C(N)N)C[C@@H](CC(=O)N[C@@H](C(=O)NCCCCNCCCN)O)O,GDVNLLJNADMLLR-XJKSGUPXSA-N,3,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
9909368,Ginkgolide A,408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-VKMVSBOZSA-N,10,0.6,10,6,NA,NA,NA,5,NA,NA,710,426,NA,NA,NA,355,NA,NA,3,21
9909519,"3,4-Dihydro-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienyl]-2H-1-benzopyran-6-ol",410.6,C28H42O2,"InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+",CC1=C(C=C2CCC(OC2=C1C)(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O,OTXNTMVVOOBZCV-NTZRDTQNSA-N,6,8.9,3,NA,NA,NA,NA,5,NA,NA,193,NA,NA,NA,NA,322,NA,NA,2,8
9910224,Zibotentan,424.4,C19H16N6O4S,"InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)",CC1=CN=C(C(=N1)OC)NS(=O)(=O)C2=C(N=CC=C2)C3=CC=C(C=C3)C4=NN=CO4,FJHHZXWJVIEFGJ-UHFFFAOYSA-N,12,1.4,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
9910352,"N-[4-[2-(7-Cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide",426.6,C27H30N4O,"InChI=1S/C27H30N4O/c28-17-20-5-8-21-12-14-31(18-23(21)15-20)13-11-19-6-9-24(10-7-19)29-27(32)26-16-22-3-1-2-4-25(22)30-26/h1-5,8,15-16,19,24,30H,6-7,9-14,18H2,(H,29,32)",C1CC(CCC1CCN2CCC3=C(C2)C=C(C=C3)C#N)NC(=O)C4=CC5=CC=CC=C5N4,JGLGOAQPUQITLD-UHFFFAOYSA-N,8,4.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
9910393,"N-((1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)carbamoyl)-4-(2-hydroxypropan-2-yl)furan-2-sulfonamide",404.5,C20H24N2O5S,"InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)",CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O,HUUSXLKCTQDPGL-UHFFFAOYSA-N,8,3.4,16,1,NA,7,NA,22,NA,NA,1014,63,NA,444,NA,1395,NA,NA,4,46
9911463,"(2,3-Dichlorophenyl)(5-methoxy-2-methyl-3-(2-morpholinoethyl)-1H-indol-1-yl)methanone",447.4,C23H24Cl2N2O3,"InChI=1S/C23H24Cl2N2O3/c1-15-17(8-9-26-10-12-30-13-11-26)19-14-16(29-2)6-7-21(19)27(15)23(28)18-4-3-5-20(24)22(18)25/h3-7,14H,8-13H2,1-2H3",CC1=C(C2=C(N1C(=O)C3=C(C(=CC=C3)Cl)Cl)C=CC(=C2)OC)CCN4CCOCC4,FSFZRNZSZYDVLI-UHFFFAOYSA-N,10,5.1,1,NA,NA,NA,NA,3,NA,NA,78,NA,NA,NA,NA,235,NA,NA,2,4
9911907,Indoxam,456.5,C27H24N2O5,"InChI=1S/C27H24N2O5/c1-2-19-21(15-18-11-6-7-12-20(18)17-9-4-3-5-10-17)29-14-8-13-22(34-16-23(30)31)25(29)24(19)26(32)27(28)33/h3-14H,2,15-16H2,1H3,(H2,28,33)(H,30,31)",CCC1=C(N2C=CC=C(C2=C1C(=O)C(=O)N)OCC(=O)O)CC3=CC=CC=C3C4=CC=CC=C4,UWYANTZRSJRLJO-UHFFFAOYSA-N,8,5.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
9912318,"10-[2-[4-(2,4-Difluorophenyl)piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine",465.5,C22H21F2N9O,"InChI=1S/C22H21F2N9O/c23-14-3-4-17(16(24)12-14)31-8-5-30(6-9-31)7-10-32-20-15(13-26-32)21-27-19(18-2-1-11-34-18)29-33(21)22(25)28-20/h1-4,11-13H,5-10H2,(H2,25,28)",C1CN(CCN1CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5)C6=C(C=C(C=C6)F)F,JZAMQDDHRXHDFR-UHFFFAOYSA-N,10,2.3,NA,NA,NA,6,NA,NA,1,NA,NA,NA,NA,525,NA,NA,88,NA,2,7
9912410,K-252A(Epi),467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27-/m1/s1",C[C@@]12[C@@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-BLIZRMSTSA-N,8,2.8,3,1,NA,3,NA,7,1,NA,207,69,NA,207,NA,483,69,NA,5,15
9912412,K252a,467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27+/m0/s1",C[C@@]12[C@@](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-TZFXDJNOSA-N,7,2.8,32,3,2,18,NA,52,4,NA,1856,174,116,1044,NA,3016,232,NA,6,111
9912413,SF2370; Antibiotic K 252a; Antibiotic SF 2370,467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1",C[C@@]12[C@](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-BEJFKGIZSA-N,6,2.8,3,1,NA,3,NA,7,1,NA,207,69,NA,207,NA,483,69,NA,5,15
9912519,"(4As,4br,10bs,12as)-12a-Methyl-1,3-Dioxo-2-(Pyridin-3-Ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-Dodecahydronaphtho[2,1-F]isoquinolin-8-Yl Sulfamate",469.6,C24H27N3O5S,"InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)N(C2=O)CC4=CN=CC=C4)CCC5=C3C=CC(=C5)OS(=O)(=O)N,LSJKARAMQNGZDF-YOEKFXIASA-N,9,2.3,NA,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,2,2
9912844,(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid,476.4,C18H28N4O11,"InChI=1S/C18H28N4O11/c1-7(2)14(17(31)21-10(18(32)33)6-13(27)28)22-16(30)9(3-4-11(23)24)20-15(29)8(19)5-12(25)26/h7-10,14H,3-6,19H2,1-2H3,(H,20,29)(H,21,31)(H,22,30)(H,23,24)(H,25,26)(H,27,28)(H,32,33)/t8-,9-,10-,14-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N,AOUOVFRSCMDPFA-QSDJMHMYSA-N,2,-5,11,1,5,4,NA,19,1,NA,715,65,325,260,NA,1236,65,NA,6,41
9913268,8-Pcpt-2'-O-Me-cAMP,485.8,C17H17ClN5O6PS,"InChI=1S/C17H17ClN5O6PS/c1-26-13-12-10(6-27-30(24,25)29-12)28-16(13)23-15-11(14(19)20-7-21-15)22-17(23)31-9-4-2-8(18)3-5-9/h2-5,7,10,12-13,16H,6H2,1H3,(H,24,25)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1",CO[C@@H]1[C@H]2[C@@H](COP(=O)(O2)O)O[C@H]1N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N,BCGHHRAUZWOTNH-XNIJJKJLSA-N,7,1,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,85,NA,NA,3,3
9913349,Beauveriolide I,487.6,C27H41N3O5,"InChI=1S/C27H41N3O5/c1-6-7-11-18(4)23-16-24(31)29-21(15-20-12-9-8-10-13-20)26(33)28-19(5)25(32)30-22(14-17(2)3)27(34)35-23/h8-10,12-13,17-19,21-23H,6-7,11,14-16H2,1-5H3,(H,28,33)(H,29,31)(H,30,32)/t18-,19-,21-,22+,23-/m0/s1",CCCC[C@H](C)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)CC(C)C)C)CC2=CC=CC=C2,ZKSLFHXTWGEITF-JIORRVSTSA-N,7,4.8,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
9913401,alpha-Tocopheryloxyacetic acid,488.7,C31H52O4,"InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)/t22-,23-,31-/m1/s1",CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OCC(=O)O)C,LCFWOFKPFDWYLR-CEFNRUSXSA-N,8,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
9913681,NBD cholesterol,494.6,C28H38N4O4,"InChI=1S/C28H38N4O4/c1-16(15-29-23-8-9-24(32(34)35)26-25(23)30-36-31-26)20-6-7-21-19-5-4-17-14-18(33)10-12-27(17,2)22(19)11-13-28(20,21)3/h4,8-9,16,18-22,29,33H,5-7,10-15H2,1-3H3",CC(CNC1=CC=C(C2=NON=C12)[N+](=O)[O-])C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C,DLWLXTLRGQWGPC-UHFFFAOYSA-N,2,6.4,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
9913881,Rebimastat,499.7,C23H41N5O5S,"InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-16(19(31)24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,34H,10-12H2,1-9H3,(H,24,31)(H,25,30)(H,26,29)/t14-,15-,16+/m0/s1",CC(C)C[C@@H](C(=O)N[C@H](C(=O)NC)C(C)(C)C)NC(=O)[C@H](CCN1C(=O)C(N(C1=O)C)(C)C)S,GTXSRFUZSLTDFX-HRCADAONSA-N,10,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
9915279,Acetyl-Tyr-Val-Ala-Asp-chloromethylketone,541,C24H33ClN4O8,"InChI=1S/C24H33ClN4O8/c1-12(2)21(24(37)26-13(3)22(35)28-17(10-20(33)34)19(32)11-25)29-23(36)18(27-14(4)30)9-15-5-7-16(31)8-6-15/h5-8,12-13,17-18,21,31H,9-11H2,1-4H3,(H,26,37)(H,27,30)(H,28,35)(H,29,36)(H,33,34)/t13-,17-,18-,21-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,UOUBHJRCKHLGFB-DGJUNBOTSA-N,6,0.9,3,NA,1,6,NA,8,NA,NA,204,NA,68,409,NA,545,NA,NA,4,18
9915743,Neratinib,557,C30H29ClN6O3,"InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+",CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C,JWNPDZNEKVCWMY-VQHVLOKHSA-N,14,4.9,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
9916104,ABT-925 anhydrous free base,456.5,C20H27F3N6OS,"InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)",CC(C)(C)C1=NC(=CC(=N1)N2CCN(CC2)CCCSC3=NC=CC(=O)N3)C(F)(F)F,KXVAICSRMHXLJN-UHFFFAOYSA-N,8,3.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
9916237,Atroscine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m1/s1",CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-XSZHVHBUSA-N,12,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
9917013,Cep-1347,615.8,C33H33N3O5S2,"InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1",CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O,SCMLRESZJCKCTC-KMYQRJGFSA-N,9,4.4,8,1,3,38,2,19,5,NA,573,72,215,2721,143,1361,358,NA,7,76
9917279,Memoquin,632.9,C38H56N4O4,"InChI=1S/C38H56N4O4/c1-5-41(29-31-19-11-13-21-37(31)45-3)25-17-9-7-15-23-39-33-27-36(44)34(28-35(33)43)40-24-16-8-10-18-26-42(6-2)30-32-20-12-14-22-38(32)46-4/h11-14,19-22,27-28,39-40H,5-10,15-18,23-26,29-30H2,1-4H3",CCN(CCCCCCNC1=CC(=O)C(=CC1=O)NCCCCCCN(CC)CC2=CC=CC=C2OC)CC3=CC=CC=C3OC,VPXVPJQOPRBXPO-UHFFFAOYSA-N,8,7,16,1,NA,NA,NA,4,NA,NA,1317,82,NA,NA,NA,329,NA,NA,3,21
9917765,Mitoquinol,585.7,C37H46O4P,"InChI=1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3,(H-,38,39)/p+1",CC1=C(C(=C(C(=C1O)OC)OC)O)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,SIRZPOBKMRMKDI-UHFFFAOYSA-O,6,10.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
9917968,Trodusquemine,685.1,C37H72N4O5S,"InChI=1S/C37H72N4O5S/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1",C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)C,WUJVPODXELZABP-FWJXURDUSA-N,9,4.3,5,NA,NA,4,NA,7,NA,NA,392,NA,NA,314,NA,549,NA,NA,3,16
9917980,Secoisolariciresinol diglucoside,686.7,C32H46O16,"InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1",COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,SBVBJPHMDABKJV-PGCJWIIOSA-N,8,-0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,135,NA,NA,1,2
9918381,Rilapladib,735.8,C40H38F5N3O3S,"InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3",COCCN1CCC(CC1)N(CC2=CC=C(C=C2)C3=CC=C(C=C3)C(F)(F)F)C(=O)CN4C5=CC=CC=C5C(=O)C=C4SCC6=C(C(=CC=C6)F)F,NNBGCSGCRSCFEA-UHFFFAOYSA-N,11,8.1,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
9918614,"(10E,14E,16E,21E)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+",CC1CCC2(CC3CC(O2)C/C=C(/C(C(/C=C/C=C/4\\COC\\5C4(C(C=C(/C5=N\\O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)\\C)OC1C7CCCCC7,AFJYYKSVHJGXSN-CDTKAYHJSA-N,8,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
9918692,Ginsenoside F2,785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C,SWIROVJVGRGSPO-JBVRGBGGSA-N,7,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9918693,Ginsenoside Rg3,785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-JBVRGBGGSA-N,12,4,8,NA,1,2,NA,9,NA,NA,495,NA,62,124,NA,556,NA,NA,4,20
9918848,"6-Nitro-2,3-dihydrobenzo[f]quinoxaline-7-sulfonamide",306.3,C12H10N4O4S,"InChI=1S/C12H10N4O4S/c13-21(19,20)10-3-1-2-7-11(10)9(16(17)18)6-8-12(7)15-5-4-14-8/h1-3,6H,4-5H2,(H2,13,19,20)",C1CN=C2C3=C(C(=CC=C3)S(=O)(=O)N)C(=CC2=N1)[N+](=O)[O-],RNHNRQXLEHORTF-UHFFFAOYSA-N,2,-0.8,1,NA,NA,NA,NA,3,NA,NA,82,NA,NA,NA,NA,247,NA,NA,2,4
9919137,CID 9919137,737.7,C33H44N3O14P,"InChI=1S/C33H44N3O14P/c37-28(38)18-34(15-16-35(19-29(39)40)20-30(41)42)17-26(36(21-31(43)44)22-32(45)46)23-49-51(47,48)50-27-11-13-33(14-12-27,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,26-27H,11-23H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)",C1CC(CCC1OP(=O)(O)OCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3,NZLPWFTXPYJYSS-UHFFFAOYSA-N,8,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
9919153,Growth hormone releasing hexapeptide,873,C46H56N12O6,"InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27-,34-,37-,38+,39+,40-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N,WZHKXNSOCOQYQX-FUAFALNISA-N,7,1.9,2,NA,NA,3,NA,2,NA,NA,127,NA,NA,190,NA,127,NA,NA,3,7
9919454,"(2S,3R)-2-Acetamido-3-hydroxy-4-methylpentanoate",960.1,C46H69N7O15,"InChI=1S/C46H69N7O15/c1-22(2)37(56)34(49-30(11)55)45(63)68-38(23(3)4)35-43(61)53(14)36(28(9)65-15)46(64)66-27(8)33(48-29(10)54)44(62)67-32(21-31-19-17-16-18-20-31)42(60)52(13)25(6)39(57)47-24(5)41(59)51(12)26(7)40(58)50-35/h16-20,22-24,26-28,32-38,56H,6,21H2,1-5,7-15H3,(H,47,57)(H,48,54)(H,49,55)(H,50,58)/t24-,26-,27+,28+,32+,33-,34-,35-,36-,37+,38+/m0/s1",C[C@@H]1[C@@H](C(=O)O[C@@H](C(=O)N(C(=C)C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)[C@@H](C)OC)C)[C@@H](C(C)C)OC(=O)[C@H]([C@@H](C(C)C)O)NC(=O)C)C)C)C)C)CC2=CC=CC=C2)NC(=O)C,QVYLWCAYZGFGNF-WBWCVGBTSA-N,9,2.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,1,2
9919743,2-[2-[2-[2-[Carboxymethyl-[2-(2-octadecoxyethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(2-octadecoxyethoxy)-2-oxoethyl]anilino]acetic acid,1069.5,C62H104N2O12,"InChI=1S/C62H104N2O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-71-45-47-75-61(69)53-63(51-59(65)66)55-39-33-35-41-57(55)73-49-50-74-58-42-36-34-40-56(58)64(52-60(67)68)54-62(70)76-48-46-72-44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-36,39-42H,3-32,37-38,43-54H2,1-2H3,(H,65,66)(H,67,68)",CCCCCCCCCCCCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCCCCCCCCCCCC,CVNMKRSQOUAXTO-UHFFFAOYSA-N,3,20.2,2,NA,NA,NA,NA,3,NA,NA,177,NA,NA,NA,NA,266,NA,NA,2,5
9920037,"(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",1231.3,C59H90O27,"InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C,WWVKOCDDDWJQLC-MWQJAWBESA-N,3,-0.4,1,1,NA,NA,NA,1,NA,NA,90,90,NA,NA,NA,90,NA,NA,3,3
9920184,[Sar9]-SUBSTANCE P,1361.7,C64H100N18O13S,"InChI=1S/C64H100N18O13S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-96-4)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N,CMARLNZAQITWSL-SARDKLJWSA-N,1,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9920281,Protopanaxadiol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-VUFVRDRTSA-N,9,7.2,5,2,NA,NA,NA,5,NA,NA,325,130,NA,NA,NA,325,NA,NA,3,12
9920342,Sorbitan monooleate,428.6,C24H44O6,"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,NWGKJDSIEKMTRX-AAZCQSIUSA-N,16,6,1,1,NA,NA,NA,2,NA,NA,67,67,NA,NA,NA,134,NA,NA,3,4
9920539,beta-D-Fludeoxyglucopyranose F-18,181.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1/i7-1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)[18F])O)O)O,ZCXUVYAZINUVJD-RCVQEXLNSA-N,6,-1.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,2,2
9921021,Methyl piperate,232.23,C13H12O4,"InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+",COC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2,VOZJBFJHMHRLDN-ZUVMSYQZSA-N,7,3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
9921387,"Ammonium trichloro(dioxoethylene-O,O'-)tellurate",258.6,C2H4Cl2O2Te,InChI=1S/C2H4Cl2O2Te/c3-7(4)5-1-2-6-7/h1-2H2,C1CO[Te](O1)(Cl)Cl,ITUKXRCBQPSCQU-UHFFFAOYSA-N,6,NULL,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,154,NA,77,NA,NA,2,3
9921701,Estren,276.4,C18H28O2,"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13+,14-,15-,16+,17+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@@H](CC[C@H]34)O,CMXKUJNZWYTFJN-AXSMETJDSA-N,4,2.7,2,NA,NA,NA,NA,1,NA,NA,162,NA,NA,NA,NA,81,NA,NA,2,3
9924495,Perampanel,349.4,C23H15N3O,"InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H",C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4,PRMWGUBFXWROHD-UHFFFAOYSA-N,14,3.4,3,1,NA,13,NA,10,1,NA,178,59,NA,771,NA,593,59,NA,5,28
9925530,"4-Propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide",274.36,C16H22N2O2,"InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)",CCCN1CCOC2C1CCC3=C2C=C(C=C3)C(=O)N,XKTRZPQOQOCNJU-UHFFFAOYSA-N,6,1.7,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,89,NA,NA,177,NA,2,3
9925625,Propofol hemisuccinate,278.34,C16H22O4,"InChI=1S/C16H22O4/c1-10(2)12-6-5-7-13(11(3)4)16(12)20-15(19)9-8-14(17)18/h5-7,10-11H,8-9H2,1-4H3,(H,17,18)",CC(C)C1=C(C(=CC=C1)C(C)C)OC(=O)CCC(=O)O,ORMHJJCIJXWHFH-UHFFFAOYSA-N,3,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9925886,Spisulosine,285.5,C18H39NO,"InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1",CCCCCCCCCCCCCCC[C@H]([C@H](C)N)O,YRYJJIXWWQLGGV-ZWKOTPCHSA-N,8,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
9926001,Elpetrigine,289.5,C10H7Cl3N4,"InChI=1S/C10H7Cl3N4/c11-4-1-5(8(13)6(12)2-4)9-10(15)17-7(14)3-16-9/h1-3H,(H4,14,15,17)",C1=C(C=C(C(=C1C2=NC=C(N=C2N)N)Cl)Cl)Cl,NNXUYJFHOVCRSM-UHFFFAOYSA-N,6,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9926135,Merrilactone A,294.3,C15H18O6,"InChI=1S/C15H18O6/c1-11-6-19-10(18)12(11,2)9-14-5-8(17)20-15(11,14)4-7(16)13(14,3)21-9/h7,9,16H,4-6H2,1-3H3/t7-,9-,11+,12-,13+,14+,15-/m0/s1",C[C@@]12COC(=O)[C@@]1([C@H]3[C@@]45[C@@]2(C[C@@H]([C@]4(O3)C)O)OC(=O)C5)C,RJVZPYYKUUJWSI-YTDOHZAMSA-N,4,-0.3,1,NA,NA,1,NA,3,NA,NA,89,NA,NA,89,NA,266,NA,NA,3,5
9926429,"1-Dodecanesulfonic acid, 1-hydroxy-3-oxo-",280.38,C12H24O5S,"InChI=1S/C12H24O5S/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)18(15,16)17/h12,14H,2-10H2,1H3,(H,15,16,17)",CCCCCCCCCC(=O)CC(O)S(=O)(=O)O,OTIFKYZNUYSJOU-UHFFFAOYSA-N,3,2.3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
9926791,Tofacitinib,312.37,C16H20N6O,"InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1",C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N,UJLAWZDWDVHWOW-YPMHNXCESA-N,16,1.5,3,NA,NA,NA,NA,3,NA,NA,158,NA,NA,NA,NA,158,NA,NA,2,6
9926832,Mavoglurant,313.4,C19H23NO3,"InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1",CC1=CC(=CC=C1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O,ZFPZEYHRWGMJCV-ZHALLVOQSA-N,11,2.9,NA,NA,1,18,NA,3,3,NA,NA,NA,76,1360,NA,227,227,NA,4,25
9927197,Gyki-47261,322.8,C18H15ClN4,"InChI=1S/C18H15ClN4/c1-11-10-23-17(21-11)8-13-2-5-14(19)9-16(13)18(22-23)12-3-6-15(20)7-4-12/h2-7,9-10H,8,20H2,1H3",CC1=CN2C(=N1)CC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=C(C=C4)N,FPXVCCSOTAQPIV-UHFFFAOYSA-N,7,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
9927489,Diapocynin,330.3,C18H18O6,"InChI=1S/C18H18O6/c1-9(19)11-5-13(17(21)15(7-11)23-3)14-6-12(10(2)20)8-16(24-4)18(14)22/h5-8,21-22H,1-4H3",CC(=O)C1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)C(=O)C)OC)O,HLNDPICGHQGWSU-UHFFFAOYSA-N,7,2.1,2,NA,NA,3,NA,3,NA,NA,163,NA,NA,245,NA,245,NA,NA,3,8
9927531,(E)-2-(3-(Naphthalen-2-yl)but-2-enamido)benzoic acid,331.4,C21H17NO3,"InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+",C/C(=C\\C(=O)NC1=CC=CC=C1C(=O)O)/C2=CC3=CC=CC=C3C=C2,PGFQXGLPJUCTOI-WYMLVPIESA-N,9,5.1,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
9928016,"N-(2-(4'-Cyano-[1,1'-biphenyl]-4-yl)propyl)propane-2-sulfonamide",342.5,C19H22N2O2S,"InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3",CC(C)S(=O)(=O)NCC(C)C1=CC=C(C=C1)C2=CC=C(C=C2)C#N,HOQAVGZLYRYHSO-UHFFFAOYSA-N,7,3.8,1,NA,NA,4,NA,3,NA,NA,86,NA,NA,344,NA,258,NA,NA,3,8
9928254,Manzamine C,347.5,C23H29N3,"InChI=1S/C23H29N3/c1-2-4-6-10-17-26(16-9-5-3-1)18-14-22-23-20(13-15-24-22)19-11-7-8-12-21(19)25-23/h1-2,7-8,11-13,15,25H,3-6,9-10,14,16-18H2/b2-1-",C1CCN(CCCC/C=C\\C1)CCC2=NC=CC3=C2NC4=CC=CC=C34,LUYZVPNPJGYOIP-UPHRSURJSA-N,3,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
9928284,"4-[3-(4-Butylpiperidin-1-yl)propyl]-7-fluoro-1,4-benzoxazin-3-one",348.5,C20H29FN2O2,"InChI=1S/C20H29FN2O2/c1-2-3-5-16-8-12-22(13-9-16)10-4-11-23-18-7-6-17(21)14-19(18)25-15-20(23)24/h6-7,14,16H,2-5,8-13,15H2,1H3",CCCCC1CCN(CC1)CCCN2C(=O)COC3=C2C=CC(=C3)F,BWAKMLKESHKOHK-UHFFFAOYSA-N,7,4.5,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
9928397,Tolserine,351.4,C21H25N3O2,"InChI=1S/C21H25N3O2/c1-14-7-5-6-8-17(14)22-20(25)26-15-9-10-18-16(13-15)21(2)11-12-23(3)19(21)24(18)4/h5-10,13,19H,11-12H2,1-4H3,(H,22,25)/t19-,21+/m1/s1",CC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN4C)C)C,JGAGHIIOCADQOV-CTNGQTDRSA-N,8,2.7,5,1,NA,NA,NA,2,NA,1,449,90,NA,NA,NA,179,NA,90,4,9
9929033,CID 9929033,328.4,C18H24N4O2,"InChI=1S/C18H24N4O2/c1-3-21-15-6-4-5-7-16(15)22(18(21)24)17(23)19-12-10-13-8-9-14(11-12)20(13)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,19,23)/t12?,13-,14?/m0/s1",CCN1C2=CC=CC=C2N(C1=O)C(=O)NC3C[C@@H]4CCC(C3)N4C,MZRKHUUDDHJVHS-MOKVOYLWSA-N,6,2.1,1,NA,1,1,NA,1,NA,NA,85,NA,85,85,NA,85,NA,NA,4,4
9929162,8-(4-Methyl-piperazin-1-yl)-3phenylsulfonylquinoline,367.5,C20H21N3O2S,"InChI=1S/C20H21N3O2S/c1-22-10-12-23(13-11-22)19-9-5-6-16-14-18(15-21-20(16)19)26(24,25)17-7-3-2-4-8-17/h2-9,14-15H,10-13H2,1H3",CN1CCN(CC1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4,XQFZXGMXIGWTFC-UHFFFAOYSA-N,3,2.9,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
9929189,Sophoflavescenol,368.4,C21H20O6,"InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3",CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C,VMLJAWUWVVHRNG-UHFFFAOYSA-N,8,4.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
9929643,Hypothemycin,378.4,C19H22O8,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1",C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,SSNQAUBBJYCSMY-KNTMUCJRSA-N,9,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
9929901,Tocotrienol,382.6,C26H38O2,"InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+",CC(=CCC/C(=C/CC/C(=C/CCC1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C,GJJVAFUKOBZPCB-ZGRPYONQSA-N,10,8.2,34,6,1,8,NA,53,2,NA,1961,346,58,461,NA,3057,115,NA,6,104
9929984,"[(2S,3As,7aS)-Octahydro-1-[[(1R,2R)-2-phenylcyclopropyl]carbonyl]-1H-indol-2-yl]-3-thiazolidinyl--methanone",384.5,C22H28N2O2S,"InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1",C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4)C(=O)N5CCSC5,NXSXRIHXEQSYEZ-KNJMJIDISA-N,9,3.5,1,NA,NA,2,NA,3,1,NA,87,NA,NA,173,NA,260,87,NA,4,7
9930121,"(R)-N-(Quinuclidin-3-yl)furo(2,3-C)pyridine-5-carboxamide",271.31,C15H17N3O2,"InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1",C1CN2CCC1[C@H](C2)NC(=O)C3=NC=C4C(=C3)C=CO4,IPKZCLGGYKRDES-ZDUSSCGKSA-N,10,1.5,9,1,1,2,NA,3,NA,NA,680,77,77,151,NA,231,NA,NA,5,16
9930560,"2-(7-Chloro-5-methyl-4-oxo-3-phenyl-4,5-dihydro-3H-pyridazino[4,5-b]indol-1-yl)-N,N-dimethylacetamide",394.9,C21H19ClN4O2,"InChI=1S/C21H19ClN4O2/c1-24(2)18(27)12-16-19-15-10-9-13(22)11-17(15)25(3)20(19)21(28)26(23-16)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3",CN1C2=C(C=CC(=C2)Cl)C3=C1C(=O)N(N=C3CC(=O)N(C)C)C4=CC=CC=C4,HJSQVJOROCIILI-UHFFFAOYSA-N,10,3.4,2,NA,NA,NA,NA,4,NA,NA,167,NA,NA,NA,NA,334,NA,NA,2,6
9930827,"Olesoxime, E-",399.7,C27H45NO,"InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21+/t19-,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/O)/CC[C@]34C)C,QNTASHOAVRSLMD-SIWSWZRQSA-N,6,8.8,2,NA,4,4,NA,16,1,NA,152,NA,304,304,NA,1218,76,NA,5,27
9931205,Cppha,406.8,C22H15ClN2O4,"InChI=1S/C22H15ClN2O4/c23-14-9-10-18(24-20(27)17-7-3-4-8-19(17)26)13(11-14)12-25-21(28)15-5-1-2-6-16(15)22(25)29/h1-11,26H,12H2,(H,24,27)",C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=C(C=CC(=C3)Cl)NC(=O)C4=CC=CC=C4O,UFOUABRZSDGGAZ-UHFFFAOYSA-N,9,4.1,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,NA,NA,NA,2,2
9931954,Rucaparib,323.4,C19H18FN3O,"InChI=1S/C19H18FN3O/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24)",CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2,HMABYWSNWIZPAG-UHFFFAOYSA-N,15,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
9932000,"N-(3R)-1-Azabicyclo(2.2.2)oct-3-yl-2,3-dihydro-1,4-benzodioxin-6-carboxamide",288.34,C16H20N2O3,"InChI=1S/C16H20N2O3/c19-16(17-13-10-18-5-3-11(13)4-6-18)12-1-2-14-15(9-12)21-8-7-20-14/h1-2,9,11,13H,3-8,10H2,(H,17,19)/t13-/m0/s1",C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)OCCO4,LUVXHMJTVXZFPD-ZDUSSCGKSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
9932254,Glutinol,426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1",C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CC[C@@H](C5(C)C)O)C,HFSACQSILLSUII-ISSAZSKYSA-N,8,9.2,2,1,NA,NA,NA,1,NA,NA,160,80,NA,NA,NA,80,NA,NA,3,4
9934146,Db-cAMP,441.4,C18H28N5O6P,"InChI=1S/C18H28N5O6P/c1-3-5-7-22(8-6-4-2)16-13-17(20-10-19-16)23(11-21-13)18-14(24)15-12(28-18)9-27-30(25,26)29-15/h10-12,14-15,18,24H,3-9H2,1-2H3,(H,25,26)/t12-,14-,15-,18-/m1/s1",CCCCN(CCCC)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O,CCZVRCBMXSGZDX-SCFUHWHPSA-N,1,0.7,1,NA,1,2,NA,6,NA,NA,66,NA,66,131,NA,394,NA,NA,4,10
9934458,"{4-[({2-[3-Fluoro-4-(Trifluoromethyl)phenyl]-4-Methyl-1,3-Thiazol-5-Yl}methyl)sulfanyl]-2-Methylphenoxy}acetic Acid",471.5,C21H17F4NO3S2,"InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)",CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC(=C(C=C3)C(F)(F)F)F)C)OCC(=O)O,HWVNEWGKWRGSRK-UHFFFAOYSA-N,9,6,6,1,NA,3,NA,5,NA,NA,407,68,NA,204,NA,339,NA,NA,4,15
9935767,alpha-APP Modulator,501.5,C27H30F3N3O3,"InChI=1S/C27H30F3N3O3/c1-17(2)25-26(36)32-22(16-34)15-19-14-21(12-13-23(19)33(25)3)31-24(35)7-5-4-6-18-8-10-20(11-9-18)27(28,29)30/h4-14,17,22,25,34H,15-16H2,1-3H3,(H,31,35)(H,32,36)/b6-4+,7-5+/t22-,25-/m0/s1",CC(C)[C@H]1C(=O)N[C@@H](CC2=C(N1C)C=CC(=C2)NC(=O)/C=C/C=C/C3=CC=C(C=C3)C(F)(F)F)CO,WOLVEMPZUIFSII-IHHOKICGSA-N,7,5,4,1,NA,1,NA,1,NA,NA,331,83,NA,83,NA,83,NA,NA,4,7
9936489,Capadenoson,520,C25H18ClN5O2S2,"InChI=1S/C25H18ClN5O2S2/c26-17-5-1-16(2-6-17)24-30-18(13-34-24)14-35-25-21(12-28)22(20(11-27)23(29)31-25)15-3-7-19(8-4-15)33-10-9-32/h1-8,13,32H,9-10,14H2,(H2,29,31)",C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N)C#N)OCCO,CITWCLNVRIKQAF-UHFFFAOYSA-N,11,5.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
9936595,(E)-3-[4-[[2-(Furan-2-ylsulfonyl-(2-methylpropyl)amino)-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid,523.5,C25H24F3NO6S,"InChI=1S/C25H24F3NO6S/c1-17(2)15-29(36(32,33)24-4-3-13-34-24)21-11-10-20(25(26,27)28)14-22(21)35-16-19-7-5-18(6-8-19)9-12-23(30)31/h3-14,17H,15-16H2,1-2H3,(H,30,31)/b12-9+",CC(C)CN(C1=C(C=C(C=C1)C(F)(F)F)OCC2=CC=C(C=C2)/C=C/C(=O)O)S(=O)(=O)C3=CC=CO3,LOQMSUDLLHPPHQ-FMIVXFBMSA-N,6,5.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
9937179,"Staurosporine, from Streptomyces species",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28+/m1/s1",C[C@@]12[C@@H]([C@@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-WIFUGMKFSA-N,6,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
9937450,Manzamine B,550.8,C36H46N4O,"InChI=1S/C36H46N4O/c1-3-7-13-21-38-34-35(19-11-5-1)25-40-23-14-8-4-2-6-12-20-36(34)33(41-36)30(28(35)18-24-40)32-31-27(17-22-37-32)26-15-9-10-16-29(26)39-31/h1-2,5-6,9-10,15-17,22,28,30,33-34,38-39H,3-4,7-8,11-14,18-21,23-25H2/b5-1-,6-2-/t28-,30+,33-,34+,35-,36-/m0/s1",C1CCN[C@@H]2[C@@]3(CC/C=C\\C1)CN4CCCC/C=C\\CC[C@]25[C@@H](O5)[C@H]([C@@H]3CC4)C6=NC=CC7=C6NC8=CC=CC=C78,VLWWSOADVQPMJO-ZOSDTVTQSA-N,5,6.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9938203,2-(Morpholin-4-ylmethyl)-5-[5-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpentoxy]pyran-4-one,508.6,C25H27F3N2O4S,"InChI=1S/C25H27F3N2O4S/c26-25(27,28)18-4-5-20-21(14-18)29-7-6-24(20)35-13-3-1-2-10-33-23-17-34-19(15-22(23)31)16-30-8-11-32-12-9-30/h4-7,14-15,17H,1-3,8-13,16H2",C1COCCN1CC2=CC(=O)C(=CO2)OCCCCCSC3=C4C=CC(=CC4=NC=C3)C(F)(F)F,MIDUFIRTIFUTQA-UHFFFAOYSA-N,7,4.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
9938402,Thiq,589.2,C33H41ClN6O2,"InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29-,30-/m1/s1",C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6,HLCHESOMJVGDSJ-LOYHVIPDSA-N,8,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
9938472,"[3-(Diethylaminomethyl)phenyl]methyl 7-oxo-8-phenylthieno[2,3-a]quinolizine-10-carboxylate",496.6,C30H28N2O3S,"InChI=1S/C30H28N2O3S/c1-3-31(4-2)19-21-9-8-10-22(17-21)20-35-30(34)26-18-25(23-11-6-5-7-12-23)29(33)32-15-13-24-14-16-36-28(24)27(26)32/h5-18H,3-4,19-20H2,1-2H3",CCN(CC)CC1=CC(=CC=C1)COC(=O)C2=C3C4=C(C=CN3C(=O)C(=C2)C5=CC=CC=C5)C=CS4,UURANQOBHBDYJX-UHFFFAOYSA-N,1,5.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9938589,"(R)-2-Methoxy-3-(octadecyloxy)propyl ((1S,2R,3S,4R,6R)-2,3,4-trihydroxy-6-methoxycyclohexyl) hydrogen phosphate",598.7,C29H59O10P,"InChI=1S/C29H59O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-22-24(35-2)23-38-40(33,34)39-29-26(36-3)21-25(30)27(31)28(29)32/h24-32H,4-23H2,1-3H3,(H,33,34)/t24-,25-,26-,27+,28-,29-/m1/s1",CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)OC)OC,NRLLDDPUQZQEDV-MWJQJBPESA-N,5,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
9938840,Terutroban,407.9,C20H22ClNO4S,"InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1",CC1=C(C2=C(C[C@@H](CC2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C=C1)CCC(=O)O,HWEOXFSBSQIWSY-MRXNPFEDSA-N,10,4.1,1,2,NA,NA,NA,NA,NA,NA,72,143,NA,NA,NA,NA,NA,NA,2,3
9939050,"MK-677, (HCl salt)",528.7,C27H36N4O5S,"InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)",CC(C)(C(=O)NC(COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N,UMUPQWIGCOZEOY-UHFFFAOYSA-N,1,1.3,3,NA,NA,NA,NA,NA,NA,NA,263,NA,NA,NA,NA,NA,NA,NA,1,3
9939071,"3-[2-[7-[3-(2-Carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid",625.8,C41H41N2O4,"InChI=1S/C41H40N2O4/c1-40(2)34(42(26-24-36(44)45)32-22-20-28-14-10-12-16-30(28)38(32)40)18-8-6-5-7-9-19-35-41(3,4)39-31-17-13-11-15-29(31)21-23-33(39)43(35)27-25-37(46)47/h5-23H,24-27H2,1-4H3,(H-,44,45,46,47)/p+1",CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)O)/C=C/C=C/C=C/C=C/4\\C(C5=C(N4CCC(=O)O)C=CC6=CC=CC=C65)(C)C)C,WKEOTLJATWJLPG-UHFFFAOYSA-O,1,8.4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
9939471,"Dimethyl 10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5,15-dicarboxylate",562.4,C26H16F6N4O4,"InChI=1S/C26H16F6N4O4/c1-39-23(37)19-11-3-7-15(33-11)21(25(27,28)29)17-9-5-13(35-17)20(24(38)40-2)14-6-10-18(36-14)22(26(30,31)32)16-8-4-12(19)34-16/h3-10,33-34H,1-2H3",COC(=O)C1=C2C=CC(=C(C3=NC(=C(C4=NC(=C(C5=CC=C1N5)C(F)(F)F)C=C4)C(=O)OC)C=C3)C(F)(F)F)N2,PNKNNZITDUEKQW-UHFFFAOYSA-N,1,5.4,NA,NA,NA,2,NA,1,2,NA,NA,NA,NA,191,NA,96,191,NA,3,5
9939609,Darapladib,666.8,C36H38F4N4O2S,"InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3",CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F,WDPFJWLDPVQCAJ-UHFFFAOYSA-N,12,7,2,NA,NA,NA,NA,NA,NA,NA,138,NA,NA,NA,NA,NA,NA,NA,1,2
9939783,"2H-Isoindole-2-decanamide, alpha-cyclopentyl-N-((1S)-1-((((1S)-1-formyl-3-methylbutyl)amino)carbonyl)-4-((imino(nitroamino)methyl)amino)butyl)-1,3-dihydro-1,3-dioxo-",683.8,C35H53N7O7,"InChI=1S/C35H53N7O7/c1-24(2)22-26(23-43)38-32(45)30(19-13-20-37-35(36)40-42(48)49)39-31(44)27(25-14-8-9-15-25)16-7-5-3-4-6-12-21-41-33(46)28-17-10-11-18-29(28)34(41)47/h10-11,17-18,23-27,30H,3-9,12-16,19-22H2,1-2H3,(H,38,45)(H,39,44)(H3,36,37,40)/t26-,27?,30-/m0/s1",CC(C)C[C@@H](C=O)NC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCN1C(=O)C2=CC=CC=C2C1=O)C3CCCC3,OOEXUWDNTCTJMI-ZJHKYUCMSA-N,4,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
9939861,"(9R)-5-Bromo-N-[(2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",654.6,C32H40BrN5O5,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23?,24+,25?,31-,32+/m1/s1",CC(C)C[C@H]1C(=O)N2CCCC2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,OZVBMTJYIDMWIL-JWLZKTLJSA-N,1,3.8,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,221,NA,NA,74,NA,2,4
9940301,Neuromedin N,745.9,C38H63N7O8,"InChI=1S/C38H63N7O8/c1-7-23(5)31(36(50)42-29(38(52)53)20-22(3)4)43-34(48)28(21-25-14-16-26(46)17-15-25)41-35(49)30-13-11-19-45(30)37(51)32(24(6)8-2)44-33(47)27(40)12-9-10-18-39/h14-17,22-24,27-32,46H,7-13,18-21,39-40H2,1-6H3,(H,41,49)(H,42,50)(H,43,48)(H,44,47)(H,52,53)/t23-,24-,27-,28-,29-,30-,31-,32-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)N,RZMLVIHXZGQADB-YLUGYNJDSA-N,5,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
9940690,Crocetin gentiobiosylglucosyl ester,814.8,C38H54O19,"InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,CZSBHMFVVLYIQQ-DRVLGOCHSA-N,7,-0.3,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,85,NA,85,NA,85,3,3
9941444,Pasireotide,1047.2,C58H66N10O9,"InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1",C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN,VMZMNAABQBOLAK-DBILLSOUSA-N,15,4.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
9941534,CID 9941534,584.8,C20H24ClF2IN4O2S,"InChI=1S/C20H24ClF2IN4O2S/c1-12(2)25-14-7-9-28(10-8-14)31(29,30)27-18-6-4-16(22)19(23)20(18)26-17-5-3-13(24)11-15(17)21/h3-6,11-12,14,25-27H,7-10H2,1-2H3",CC(C)NC1CCN(CC1)S(=O)(=O)NC2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl,WEULUYVOTSCFRJ-UHFFFAOYSA-N,4,4.7,NA,NA,1,1,NA,1,NA,NA,NA,NA,93,93,NA,93,NA,NA,3,3
9942114,Diazoketone,56.024,CN2O,InChI=1S/CN2O/c2-3-1-4,C(=[N+]=[N-])=O,XXTZHYXQVWRADW-UHFFFAOYSA-N,2,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
9942229,"1,3-Dihydroxypropan-2-yl Butanoate",162.18,C7H14O4,"InChI=1S/C7H14O4/c1-2-3-7(10)11-6(4-8)5-9/h6,8-9H,2-5H2,1H3",CCCC(=O)OC(CO)CO,PVPWPCLNZDBNFK-UHFFFAOYSA-N,3,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9942292,"(E)-3,4-Dihydroxybenzylideneacetone",178.18,C10H10O3,"InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+",CC(=O)/C=C/C1=CC(=C(C=C1)O)O,YIFZKRGUGKLILR-NSCUHMNNSA-N,7,1.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,78,NA,156,NA,NA,2,3
9942725,Seletracetam,232.23,C10H14F2N2O2,"InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1",CC[C@@H](C(=O)N)N1C[C@@H](CC1=O)C=C(F)F,ANWPENAPCIFDSZ-RQJHMYQMSA-N,10,0.3,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,83,NA,166,NA,NA,2,3
9943465,"1,3-Dihydro-3-[(1-methyl-1H-indol-3-yl)methylene]-2H-pyrrolo[3,2-b]pyridin-2-one",275.3,C17H13N3O,"InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9-",CN1C=C(C2=CC=CC=C21)/C=C\\3/C4=C(C=CC=N4)NC3=O,NXNQLECPAXXYTR-LCYFTJDESA-N,9,1.9,2,NA,NA,1,NA,2,NA,NA,161,NA,NA,80,NA,161,NA,NA,3,5
9943534,"(1R,2R)-1-(3-Chlorophenyl)-2-(tert-butylamino)-1-propanol",241.76,C13H20ClNO,"InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m1/s1",C[C@H]([C@@H](C1=CC(=CC=C1)Cl)O)NC(C)(C)C,NDPTTXIBLSWNSF-SKDRFNHKSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,82,82,NA,NA,NA,NA,NA,NA,2,2
9943542,alpha-Cehc,278.34,C16H22O4,"InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)",CC1=C(C2=C(CCC(O2)(C)CCC(=O)O)C(=C1O)C)C,AXODOWFEFKOVSH-UHFFFAOYSA-N,9,3.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,80,NA,159,NA,NA,2,3
9944610,4-(3-(4-(Piperidinyl)but-1-ynyl)benzyl)morpholine,312.4,C20H28N2O,"InChI=1S/C20H28N2O/c1-3-10-21(11-4-1)12-5-2-7-19-8-6-9-20(17-19)18-22-13-15-23-16-14-22/h6,8-9,17H,1,3-5,10-16,18H2",C1CCN(CC1)CCC#CC2=CC=CC(=C2)CN3CCOCC3,HDRIBIYPLKZUDQ-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
9947857,(S)-2-Amino-N-(3-((3-aminopropyl)amino)propyl)-5-guanidinopentanamide,287.41,C12H29N7O,"InChI=1S/C12H29N7O/c13-5-2-6-17-7-3-9-18-11(20)10(14)4-1-8-19-12(15)16/h10,17H,1-9,13-14H2,(H,18,20)(H4,15,16,19)/t10-/m0/s1",C(C[C@@H](C(=O)NCCCNCCCN)N)CN=C(N)N,CHIHEOCAOMXRKN-JTQLQIEISA-N,4,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
9947954,N-[(5-Phenylmethoxy-1H-indol-2-yl)methyl]prop-2-yn-1-amine,290.4,C19H18N2O,"InChI=1S/C19H18N2O/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15/h1,3-9,11-12,20-21H,10,13-14H2",C#CCNCC1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3,YFPNAYXYKXAKJC-UHFFFAOYSA-N,10,3,3,1,NA,12,NA,7,1,NA,241,80,NA,963,NA,562,80,NA,5,24
9948102,Pitolisant,295.8,C17H26ClNO,"InChI=1S/C17H26ClNO/c18-17-9-7-16(8-10-17)6-4-14-20-15-5-13-19-11-2-1-3-12-19/h7-10H,1-6,11-15H2",C1CCN(CC1)CCCOCCCC2=CC=C(C=C2)Cl,NNACHAUCXXVJSP-UHFFFAOYSA-N,13,4.3,11,4,NA,6,NA,5,1,NA,765,278,NA,417,NA,348,70,NA,5,27
9948320,4-(4-Butylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one,301.5,C20H31NO,"InChI=1S/C20H31NO/c1-3-4-9-18-12-15-21(16-13-18)14-7-11-20(22)19-10-6-5-8-17(19)2/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3",CCCCC1CCN(CC1)CCCC(=O)C2=CC=CC=C2C,ANTKBACNWQHQJE-UHFFFAOYSA-N,8,5.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9948349,"3,4-Dihydro-5-(4-(1-piperidinyl)butoxy)-1(2H)-isoquinolinone",302.4,C18H26N2O2,"InChI=1S/C18H26N2O2/c21-18-16-7-6-8-17(15(16)9-10-19-18)22-14-5-4-13-20-11-2-1-3-12-20/h6-8H,1-5,9-14H2,(H,19,21)",C1CCN(CC1)CCCCOC2=CC=CC3=C2CCNC3=O,RVOUDNBEIXGHJY-UHFFFAOYSA-N,10,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
9948645,(3-Ethyl-2-methylquinolin-6-yl)-(4-methoxycyclohexyl)methanone,311.4,C20H25NO2,"InChI=1S/C20H25NO2/c1-4-14-11-17-12-16(7-10-19(17)21-13(14)2)20(22)15-5-8-18(23-3)9-6-15/h7,10-12,15,18H,4-6,8-9H2,1-3H3",CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C3CCC(CC3)OC)C,VEURHZYLLRSEGL-UHFFFAOYSA-N,9,4.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,1,1
9948759,"Imidazo[1,2-a]pyridin-2(3H)-one, 3,3-bis(phenylmethyl)-",314.4,C21H18N2O,"InChI=1S/C21H18N2O/c24-20-21(15-17-9-3-1-4-10-17,16-18-11-5-2-6-12-18)23-14-8-7-13-19(23)22-20/h1-14H,15-16H2",C1=CC=C(C=C1)CC2(C(=O)N=C3N2C=CC=C3)CC4=CC=CC=C4,AGKKYNURMHHCFP-UHFFFAOYSA-N,5,3.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9949093,"N-(6-Chloro-9h-pyrido[3,4-b]indol-8-yl)-3-pyridinecarboxamide",322.7,C17H11ClN4O,"InChI=1S/C17H11ClN4O/c18-11-6-13-12-3-5-20-9-15(12)21-16(13)14(7-11)22-17(23)10-2-1-4-19-8-10/h1-9,21H,(H,22,23)",C1=CC(=CN=C1)C(=O)NC2=CC(=CC3=C2NC4=C3C=CN=C4)Cl,JZRMBDHPALEPDM-UHFFFAOYSA-N,8,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
9949802,"1-(Diethylamino)propan-2-yl (1R,2R)-2-cyclohexyl-2-hydroxycyclohexane-1-carboxylate",339.5,C20H37NO3,"InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18-,20+/m0/s1",CCN(CC)CC(C)OC(=O)[C@@H]1CCCC[C@]1(C2CCCCC2)O,XPYLKZZOBVLVHB-WVGSSIFTSA-N,6,4.8,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
9949812,Fruf6P(a)-O-PO3H2,340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O,YXWOAJXNVLXPMU-ARQDHWQXSA-N,3,-5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
9949848,Medrogestone,340.5,C23H32O2,"InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1",CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)C(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,HCFSGRMEEXUOSS-JXEXPEPMSA-N,11,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
9950514,3-Iodothyronamine,355.17,C14H14INO2,"InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2",C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I,XIINYOJWNGOUPF-UHFFFAOYSA-N,10,3.1,2,1,NA,1,NA,6,NA,NA,147,74,NA,72,NA,441,NA,NA,4,10
9950868,Unii-IN3WH41H3A,362.5,C22H26N4O,"InChI=1S/C22H26N4O/c1-26(2)16-6-15-23-22-19-7-4-5-8-20(19)24-21(25-22)14-11-17-9-12-18(27-3)13-10-17/h4-5,7-14H,6,15-16H2,1-3H3,(H,23,24,25)/b14-11+",CN(C)CCCNC1=NC(=NC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)OC,NIHSNFSFDGHHRG-SDNWHVSQSA-N,8,4.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,1,2
9951351,"1,3-Dioxo-N-(3-phenylmethoxyphenyl)isoindole-5-carboxamide",372.4,C22H16N2O4,"InChI=1S/C22H16N2O4/c25-20(15-9-10-18-19(11-15)22(27)24-21(18)26)23-16-7-4-8-17(12-16)28-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,23,25)(H,24,26,27)",C1=CC=C(C=C1)COC2=CC=CC(=C2)NC(=O)C3=CC4=C(C=C3)C(=O)NC4=O,GWVWVSDTOWRRNB-UHFFFAOYSA-N,1,3,2,1,NA,1,NA,NA,NA,NA,161,81,NA,81,NA,NA,NA,NA,3,4
9951955,"2-Hydroxy-5-(2,3,5,6-tetrafluoro-4-trifluoromethyl-benzylamino)benzoic acid",383.22,C15H8F7NO3,"InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)",C1=CC(=C(C=C1NCC2=C(C(=C(C(=C2F)F)C(F)(F)F)F)F)C(=O)O)O,HABROHXUHNHQMY-UHFFFAOYSA-N,4,4.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,1,2
9952135,n6-[2-(4-Aminophenyl)ethyl]adenosine,386.4,C18H22N6O4,"InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1",C1=CC(=CC=C1CCNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N,XTPOZVLRZZIEBW-SCFUHWHPSA-N,8,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
9952220,"(2S,3S)-Nemonapride",387.9,C21H26ClN3O2,"InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m0/s1",C[C@H]1[C@H](CCN1CC2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3OC)NC)Cl,KRVOJOCLBAAKSJ-KSSFIOAISA-N,11,3.9,1,NA,NA,6,NA,1,5,NA,70,NA,NA,421,NA,70,350,NA,4,13
9952396,"N^2^-[(2R)-2-{(1S)-1-[Formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide",391.5,C21H33N3O4,"InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1",C[C@@H]([C@@H](CCCC1=CC=CC=C1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)N(C=O)O,GHVMTHKJUAOZJP-CGTJXYLNSA-N,8,2.9,5,NA,NA,NA,NA,1,NA,NA,384,NA,NA,NA,NA,77,NA,NA,2,6
9952446,4-{4-[(2R)-2-Fluoro-1-(propane-2-sulfonamido)propan-2-yl]phenyl}-N-methylbenzamide,392.5,C20H25FN2O3S,"InChI=1S/C20H25FN2O3S/c1-14(2)27(25,26)23-13-20(3,21)18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(24)22-4/h5-12,14,23H,13H2,1-4H3,(H,22,24)/t20-/m0/s1",CC(C)S(=O)(=O)NC[C@@](C)(C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC)F,MFJKNXILEXBWNQ-FQEVSTJZSA-N,6,3.1,1,NA,NA,6,NA,1,NA,NA,89,NA,NA,531,NA,89,NA,NA,3,8
9952605,Dimethoxycurcumin,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+",COC1=C(C=C(C=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)OC,HMJSBVCDPKODEX-NXZHAISVSA-N,8,3.9,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,156,NA,NA,2,3
9952843,25-Hydroxy-3-epivitamin D3,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@@H](CCC3=C)O)C,JWUBBDSIWDLEOM-UEGFJKGBSA-N,7,6.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
9953076,"Sulfamide, N,N-diethyl-N'-((8alpha)-1-ethyl-6-methylergolin-8-yl)-",404.6,C21H32N4O2S,"InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18+,20+/m0/s1",CCN1C=C2C[C@@H]3[C@H](C[C@@H](CN3C)NS(=O)(=O)N(CC)CC)C4=C2C1=CC=C4,ARTRTLXKTHJPRW-ILZDJORESA-N,6,2.4,NA,NA,NA,4,NA,NA,3,NA,NA,NA,NA,359,NA,NA,269,NA,2,7
9953366,Rubraxanthone,410.5,C24H26O6,"InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-16-21-20(12-18(27)24(16)29-4)30-19-11-15(25)10-17(26)22(19)23(21)28/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+",CC(=CCC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)OC)/C)C,JLTSTSRANGPLOQ-RIYZIHGNSA-N,6,6.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
9953732,"(1R,5Z)-5-[(2E)-2-[(1R,7Ar)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24?,25?,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CCC\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CC(C3=C)O)O)C,GMRQFYUYWCNGIN-VSNVVVHESA-N,4,5.1,9,1,NA,7,NA,23,NA,NA,441,49,NA,343,NA,1127,NA,NA,4,40
9953769,"6-Methyl-1'-(2-(5-methyl-2-phenyloxazol-4-yl)ethyl)spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one",417.5,C25H27N3O3,"InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)",CC1=CC2=C(C=C1)NC(=O)OC23CCN(CC3)CCC4=C(OC(=N4)C5=CC=CC=C5)C,ODNICNWASXKNNQ-UHFFFAOYSA-N,8,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
9953906,Bay-41-8543,420.4,C21H21FN8O,"InChI=1S/C21H21FN8O/c22-15-6-2-1-4-13(15)12-30-21-14(5-3-7-25-21)16(28-30)20-26-18(23)17(19(24)27-20)29-8-10-31-11-9-29/h1-7H,8-12H2,(H4,23,24,26,27)",C1COCCN1C2=C(N=C(N=C2N)C3=NN(C4=C3C=CC=N4)CC5=CC=CC=C5F)N,AQYFUZRYBJBAGZ-UHFFFAOYSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
9954083,3beta-(2-(Diethylamino)ethoxy)androst-5-en-17-one,387.6,C25H41NO2,"InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1",CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C,DMZCCFMMPHJWQY-BKWLFHPQSA-N,9,4.5,18,1,NA,2,NA,27,NA,NA,1197,66,NA,133,NA,1795,NA,NA,4,48
9954540,DSSTox_GSID_47348,396.8,C20H20ClF3N2O,"InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)/t16-,18-/m0/s1",C1CCN[C@@H](C1)[C@H](C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl,MEZRZVWPLXVLSO-WMZOPIPTSA-N,7,4.7,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
9954815,Kuraridine,438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+",CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C,PIAPWPAWQGDOMN-PKNBQFBNSA-N,5,6.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
9955704,N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-3-Naphthalen-2-Yl-L-Alanyl-L-Alaninamide,456.5,C24H32N4O5,"InChI=1S/C24H32N4O5/c1-14(2)10-19(13-21(29)28-33)23(31)27-20(24(32)26-15(3)22(25)30)12-16-8-9-17-6-4-5-7-18(17)11-16/h4-9,11,14-15,19-20,33H,10,12-13H2,1-3H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t15-,19+,20-/m0/s1",C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CC(C)C)CC(=O)NO,CRCPLBFLOSEABN-BEVDRBHNSA-N,5,1.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
9955724,(3alpha)-3-Hydroxyolean-12-en-24-oic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,26-,27-,28-,29-,30-/m1/s1",C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)C1CC(CC2)(C)C)C,BZXULBWGROURAF-QKBRWELPSA-N,2,8.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
9956119,"6-((2-((4-(2,4-Dichlorophenyl)-5-(4-methyl-1H-imidazol-2-yl)pyrimidin-2-yl)amino)ethyl)amino)nicotinonitrile",465.3,C22H18Cl2N8,"InChI=1S/C22H18Cl2N8/c1-13-10-29-21(31-13)17-12-30-22(32-20(17)16-4-3-15(23)8-18(16)24)27-7-6-26-19-5-2-14(9-25)11-28-19/h2-5,8,10-12H,6-7H2,1H3,(H,26,28)(H,29,31)(H,27,30,32)",CC1=CN=C(N1)C2=CN=C(N=C2C3=C(C=C(C=C3)Cl)Cl)NCCNC4=NC=C(C=C4)C#N,AQGNHMOJWBZFQQ-UHFFFAOYSA-N,10,4.3,4,NA,1,5,NA,9,1,NA,261,NA,65,326,NA,587,65,NA,5,20
9956146,JDTic,465.6,C28H39N3O3,"InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1",C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](C(C)C)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O,ZLVXBBHTMQJRSX-VMGNSXQWSA-N,10,4.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,232,NA,NA,1,3
9956178,"(5R,6S,7S)-6-Methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28+/m0/s1",C[C@]12[C@H]([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-GKHVWRADSA-N,6,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
9956222,"6-Amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenyl]-3-pyridinecarboxamide",467.5,C25H21N7O3,"InChI=1S/C25H21N7O3/c26-19-7-6-16(14-28-19)24(33)29-17-4-1-3-15(13-17)22-30-20-18-5-2-8-27-25(18)35-21(20)23(31-22)32-9-11-34-12-10-32/h1-8,13-14H,9-12H2,(H2,26,28)(H,29,33)",C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N,YBPIBGNBHHGLEB-UHFFFAOYSA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
9957119,"(2E,6E)-3,5-Dimethoxy-4-methyl-7-[2-[2-[(3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide",487.7,C25H33N3O3S2,"InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+",CC(C)/C=C/C=C/C(C)C1=NC(=CS1)C2=NC(=CS2)/C=C/C(C(C)/C(=C\\C(=O)N)/OC)OC,XKTFQMCPGMTBMD-ARYLOLAOSA-N,4,4.8,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,68,NA,270,NA,NA,2,5
9957280,NNC-55-0396 Free base,491.6,C30H38FN3O2,"InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1",CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F,VHHVPDKNKPNKHY-JDXGNMNLSA-N,6,6.3,3,1,NA,1,NA,2,NA,NA,226,75,NA,75,NA,151,NA,NA,4,7
9958021,"(E)-3-[4-[(2S,3S,4S,5S)-5-Acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methyl-N-[(4S,5S,6R,7S)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]prop-2-enamide",511.5,C23H29NO12,"InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17-,18-,19+,20?,21?,23+/m0/s1",C/C(=C\\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@H]3[C@H]([C@@H](C4C([C@H]3O)OCO4)O)O,YQYJSBFKSSDGFO-HKYITNBHSA-N,3,-1.8,1,NA,1,1,NA,2,NA,NA,60,NA,60,60,NA,121,NA,NA,4,5
9958995,CDDO-Im,541.7,C34H43N3O3,"InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=CN=C6,ITFBYYCNYVFPKD-FMIDTUQUSA-N,9,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
9959259,Caspase-3 Inhibitor III,550.9,C21H31ClN4O11,"InChI=1S/C21H31ClN4O11/c1-9(2)18(21(37)25-12(6-16(31)32)14(28)8-22)26-19(35)11(4-5-15(29)30)24-20(36)13(7-17(33)34)23-10(3)27/h9,11-13,18H,4-8H2,1-3H3,(H,23,27)(H,24,36)(H,25,37)(H,26,35)(H,29,30)(H,31,32)(H,33,34)/t11-,12-,13-,18-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C,ATNOUPFYBMVFLD-RSLFNQERSA-N,7,-1.7,NA,1,NA,2,NA,1,NA,NA,NA,80,NA,160,NA,80,NA,NA,3,4
9959532,Mulberrofuran G,562.6,C34H26O8,"InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1",CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O,MJJWBJFYYRAYKU-OPKNDJPNSA-N,6,6,3,NA,NA,1,NA,1,NA,NA,249,NA,NA,83,NA,83,NA,NA,3,5
9960285,Atn-161,597.6,C23H35N9O8S,"InChI=1S/C23H35N9O8S/c1-11(34)32-4-2-3-17(32)23(40)29-14(5-12-7-26-10-27-12)20(37)30-15(8-33)21(38)31-16(9-41)22(39)28-13(19(25)36)6-18(24)35/h7,10,13-17,33,41H,2-6,8-9H2,1H3,(H2,24,35)(H2,25,36)(H,26,27)(H,28,39)(H,29,40)(H,30,37)(H,31,38)/t13-,14-,15-,16-,17-/m0/s1",CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)N,MMHDBUJXLOFTLC-WOYTXXSLSA-N,6,-4.7,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,NA,NA,2,2
9960660,Z-Ile-Glu(O-t-butyl)-Ala-Leucinal,618.8,C32H50N4O8,"InChI=1S/C32H50N4O8/c1-9-21(4)27(36-31(42)43-19-23-13-11-10-12-14-23)30(41)35-25(15-16-26(38)44-32(6,7)8)29(40)33-22(5)28(39)34-24(18-37)17-20(2)3/h10-14,18,20-22,24-25,27H,9,15-17,19H2,1-8H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)/t21-,22-,24-,25-,27-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1,TYFTWYMXUWCOOB-YICLCXKGSA-N,8,4.1,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,266,NA,177,NA,NA,2,5
9960731,Rel-squamocin-H,622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+,35+,36+/m0/s1",CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-UOCXRWNNSA-N,6,9.7,NA,1,NA,NA,NA,1,2,NA,NA,76,NA,NA,NA,76,152,NA,3,4
9962075,Decanoyl-arg-val-lys-arg-chloromethylketone,744.4,C34H66ClN11O5,"InChI=1S/C34H66ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-26,29H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)/t24-,25-,26-,29-/m0/s1",CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCl,NHBJTTGFHCHQHS-VZTVMPNDSA-N,3,2,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,78,NA,NA,2,3
9962675,Chembl4438490,850,C49H37F2N3O5S2,"InChI=1S/C49H37F2N3O5S2/c50-36-24-25-41(42(51)27-36)44(55)39-18-10-11-19-40(39)47(58)54-30-38(28-37(54)29-52-45(56)32-22-20-31(21-23-32)26-43-46(57)53-48(59)60-43)61-49(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-27,37-38H,28-30H2,(H,52,56)(H,53,57,59)/b43-26+/t37-,38+/m0/s1",C1[C@H](CN([C@@H]1CNC(=O)C2=CC=C(C=C2)/C=C/3\\C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8,XSCZRVUQXBBTRO-MKNPRXRUSA-N,5,9.8,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
9962735,Ubiquinol,865.4,C59H92O4,"InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+",CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,QNTNKSLOFHEFPK-UPTCCGCDSA-N,9,20.2,13,4,1,12,1,39,5,NA,778,239,60,718,60,2334,299,NA,7,75
9963413,"N-[21-(2-Aminoethylamino)-3-(3-amino-1-hydroxypropyl)-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)",CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-UHFFFAOYSA-N,11,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
9963687,"3a,6a-Dihydroxy-5b-cholanoate",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-CDONHWFASA-N,7,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
9963735,CID 9963735,550.8,C36H54O4,"InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3",CCC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C,MGKCAFQXBAFOSW-UHFFFAOYSA-N,4,10,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,NA,NA,2,2
9963963,Ganglioside GM1,1546.8,C73H131N3O31,"InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,QPJBWNIQKHGLAU-IQZHVAEDSA-N,7,4,136,11,7,52,NA,93,24,2,7087,573,365,2710,NA,4846,1251,104,7,325
9964096,3-Azido-L-alanine,130.11,C3H6N4O2,"InChI=1S/C3H6N4O2/c4-2(3(8)9)1-6-7-5/h2H,1,4H2,(H,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)N)N=[N+]=[N-],CIFCKCQAKQRJFC-REOHCLBHSA-N,6,-2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
9964771,"Phenol, 4-[(1H-purin-6-ylamino)methyl]-",241.25,C12H11N5O,"InChI=1S/C12H11N5O/c18-9-3-1-8(2-4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17)",C1=CC(=CC=C1CNC2=NC=NC3=C2NC=N3)O,XTKJIEMODDQCRV-UHFFFAOYSA-N,5,1.6,NA,NA,1,NA,NA,2,NA,NA,NA,NA,91,NA,NA,182,NA,NA,2,3
9966051,Vortioxetine,298.4,C18H22N2S,"InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3",CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C,YQNWZWMKLDQSAC-UHFFFAOYSA-N,15,4.2,7,6,NA,2,NA,5,2,NA,431,369,NA,123,NA,308,123,NA,5,22
9966640,"(12Z)-9,10-Dihydroxyoctadec-12-enoic acid",314.5,C18H34O4,"InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7-",CCCCC/C=C\\CC(C(CCCCCCCC(=O)O)O)O,XEBKSQSGNGRGDW-YFHOEESVSA-N,5,4.6,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
9967285,"(S)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-enyl acetate",330.3,C18H18O6,"InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m0/s1",CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C,WNFXUXZJJKTDOZ-HNNXBMFYSA-N,4,3.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
9967941,6-(2-(Tert-Butyl)-5-(6-methylpyridin-2-yl)-1H-imidazol-4-yl)quinoxaline,343.4,C21H21N5,"InChI=1S/C21H21N5/c1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15/h5-12H,1-4H3,(H,25,26)",CC1=NC(=CC=C1)C2=C(N=C(N2)C(C)(C)C)C3=CC4=NC=CN=C4C=C3,DKPQHFZUICCZHF-UHFFFAOYSA-N,9,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
9970357,Facinicline,270.33,C15H18N4O,"InChI=1S/C15H18N4O/c20-15(14-11-3-1-2-4-12(11)17-18-14)16-13-9-19-7-5-10(13)6-8-19/h1-4,10,13H,5-9H2,(H,16,20)(H,17,18)/t13-/m1/s1",C1CN2CCC1[C@@H](C2)NC(=O)C3=NNC4=CC=CC=C43,TXCYUSKWBHUVEP-CYBMUJFWSA-N,8,1.8,4,NA,NA,NA,NA,NA,NA,NA,347,NA,NA,NA,NA,NA,NA,NA,1,4
9971251,4-Hydroxyestrone,286.4,C18H22O3,"InChI=1S/C18H22O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O,XQZVQQZZOVBNLU-QDTBLXIISA-N,8,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
9971547,"8-Chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one",291.73,C14H14ClN3O2,"InChI=1S/C14H14ClN3O2/c1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h3-5,8H,6-7H2,1-2H3",CN1CC2=C(N=CN2C3=C(C1=O)C=C(C=C3)Cl)COC,FXIDXTIMKAEBGY-UHFFFAOYSA-N,7,1.1,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
9971798,1-Oxomiltirone,296.4,C19H20O3,"InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3",CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3=O)(C)C)C(=O)C1=O,VPIMKJVQYOXHSS-UHFFFAOYSA-N,6,3.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9974162,"3alpha,21-Dihydroxy-5beta-pregnan-20-one",334.5,C21H34O3,"InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1",C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,CYKYBWRSLLXBOW-DATPGIFZSA-N,8,4.2,6,NA,NA,NA,NA,2,NA,NA,431,NA,NA,NA,NA,144,NA,NA,2,8
9974918,12-O-Methylcarnosic acid,346.5,C21H30O4,"InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1",CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)O)O)OC,QQNSARJGBPMQDI-YCRPNKLZSA-N,8,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
9975051,CID 9975051,348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1",C[C@@H]1C[C@@H]2[C@@H](C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4O)C)O)O)CO,VEBVPUXQAPLADL-WOVWOYSOSA-N,6,0.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
9975463,4-(4-Chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)pyridinium,354.8,C21H18ClFNO,"InChI=1S/C21H18ClFNO/c22-19-7-3-16(4-8-19)17-11-14-24(15-12-17)13-1-2-21(25)18-5-9-20(23)10-6-18/h3-12,14-15H,1-2,13H2/q+1",C1=CC(=CC=C1C2=CC=[N+](C=C2)CCCC(=O)C3=CC=C(C=C3)F)Cl,KAPIKUHBALFONG-UHFFFAOYSA-N,8,4.9,NA,NA,NA,1,NA,1,2,NA,NA,NA,NA,87,NA,87,173,NA,3,4
9976563,Grifolic acid,372.5,C23H32O4,"InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+",CC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O,QPIZDZGIXDKCRC-JTCWOHKRSA-N,6,7.3,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
9976853,"1,2-Benzenediol, 3,4,6-tribromo-5-(hydroxymethyl)-",376.82,C7H5Br3O3,"InChI=1S/C7H5Br3O3/c8-3-2(1-11)4(9)6(12)7(13)5(3)10/h11-13H,1H2",C(C1=C(C(=C(C(=C1Br)Br)O)O)Br)O,CQIHXZDRQAKOMS-UHFFFAOYSA-N,5,2.4,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
9976892,"1-(6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[D]azepin-7-YL)oxy)pyridin-3-YL)pyrrolidin-2-one",377.5,C23H27N3O2,"InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2",C1CC(C1)N2CCC3=C(CC2)C=C(C=C3)OC4=NC=C(C=C4)N5CCCC5=O,YFRBKEVUUCQYOW-UHFFFAOYSA-N,11,3.4,5,1,NA,NA,NA,2,NA,NA,434,87,NA,NA,NA,173,NA,NA,3,8
9977044,25B-NBOMe,380.3,C18H22BrNO3,"InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3",COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC,SUXGNJVVBGJEFB-UHFFFAOYSA-N,8,3.9,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,NA,NA,NA,1,2
9980790,Biflavone,442.5,C30H18O4,InChI=1S/C30H18O4/c31-27-21-15-7-9-17-23(21)33-29(19-11-3-1-4-12-19)25(27)26-28(32)22-16-8-10-18-24(22)34-30(26)20-13-5-2-6-14-20/h1-18H,C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)C4=C(OC5=CC=CC=C5C4=O)C6=CC=CC=C6,UFJORDZSBNSRQT-UHFFFAOYSA-N,3,6.1,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,153,NA,NA,2,3
9981176,Neoisoastilbin,450.4,C21H22O11,"InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20+,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,ZROGCCBNZBKLEL-OOHAXVOVSA-N,3,0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
9981344,"9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylicacid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, (9S,10R,12R)-",453.4,C26H19N3O5,"InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17-,25+,26+/m1/s1",C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O,AMSOPBXQXSAAAC-PLZPTFKGSA-N,5,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
9981404,Empa,454.5,C23H26N4O4S,"InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17-27(20-11-12-22(31-3)25-15-20)32(29,30)21-10-6-5-8-18(21)2/h5-15H,4,16-17H2,1-3H3",CCN(CC1=CN=CC=C1)C(=O)CN(C2=CN=C(C=C2)OC)S(=O)(=O)C3=CC=CC=C3C,KJPHTXTWFHVJIG-UHFFFAOYSA-N,10,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,1,1
9982268,Sumaresinolic acid,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1",C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O,KLHSKTMVSOWVLD-PCPVNUTRSA-N,7,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
9983962,3-Methyl-1-[6-(3-methylpyridinium-1-yl)dodecyl]pyridinium; Dibromide,354.6,C24H38N2,"InChI=1S/C24H38N2/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26/h13-16,19-22H,3-12,17-18H2,1-2H3/q+2",CC1=C[N+](=CC=C1)CCCCCCCCCCCC[N+]2=CC=CC(=C2)C,CCQHPDHXIMQHDZ-UHFFFAOYSA-N,2,7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
9985128,Tyr-Gly-Gly-Phe-Leu-NH2,554.6,C28H38N6O6,"InChI=1S/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1",CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,YZXGODHVAJPXSG-VABKMULXSA-N,7,0.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,1,2
9989541,Conduritol-beta-epoxide,162.14,C6H10O5,"InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5?,6?/m0/s1",[C@@H]1([C@@H]([C@H](C2C([C@@H]1O)O2)O)O)O,ZHMWOVGZCINIHW-SPHYCDKFSA-N,5,-2.7,2,NA,NA,12,NA,5,2,2,153,NA,NA,917,NA,382,153,153,5,23
9991705,"Butyl 3-(3,4-dihydroxyphenyl)acrylate",236.26,C13H16O4,"InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+",CCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O,DBBCBZIFZYILRL-FNORWQNLSA-N,8,3.5,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
9994490,"3-(1-Methoxy-11-dodecenyl)-5-methylene-2,5-dihydrofuran-2-one",292.4,C18H28O3,"InChI=1S/C18H28O3/c1-4-5-6-7-8-9-10-11-12-13-17(20-3)16-14-15(2)21-18(16)19/h4,14,17H,1-2,5-13H2,3H3",COC(CCCCCCCCCC=C)C1=CC(=C)OC1=O,XIILEOHFUKMEBS-UHFFFAOYSA-N,1,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
9994897,n-Caffeoyltyramine,299.32,C17H17NO4,"InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+",C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O,VSHUQLRHTJOKTA-XBXARRHUSA-N,8,2.4,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
9995070,"(1S,6R)-6-Hydroxy-5-methylidene-1-[(1R,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione",302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10+,11-,12+/m1/s1",C[C@](CO)([C@H]([C@@]12C(=O)N[C@@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-IGCXTIMSSA-N,7,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
9995236,Meridianin E,305.13,C12H9BrN4O,"InChI=1S/C12H9BrN4O/c13-7-1-2-9(18)10-6(5-16-11(7)10)8-3-4-15-12(14)17-8/h1-5,16,18H,(H2,14,15,17)",C1=CC(=C2C(=C1O)C(=CN2)C3=NC(=NC=C3)N)Br,USBKPWRTJAXTBS-UHFFFAOYSA-N,6,2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
9995324,N-Cinnamoyl Serotonin,306.4,C19H18N2O2,"InChI=1S/C19H18N2O2/c22-16-7-8-18-17(12-16)15(13-21-18)10-11-20-19(23)9-6-14-4-2-1-3-5-14/h1-9,12-13,21-22H,10-11H2,(H,20,23)/b9-6+",C1=CC=C(C=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O,FRAFXYQJEIADQB-RMKNXTFCSA-N,8,2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
9996305,Neoechinulin A,323.4,C19H21N3O2,"InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-/t11-/m0/s1",C[C@H]1C(=O)N/C(=C\\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1,MYRPIYZIAHOECW-SAIXKJTDSA-N,6,3.3,1,NA,NA,2,NA,3,1,NA,80,NA,NA,161,NA,241,80,NA,4,7
9996409,"1-(3',4'-Dichloro-2-fluoro(1,1'-biphenyl)-4-yl)cyclopropanecarboxylic acid",325.2,C16H11Cl2FO2,"InChI=1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)",C1CC1(C2=CC(=C(C=C2)C3=CC(=C(C=C3)Cl)Cl)F)C(=O)O,LIYLTQQDABRNRX-UHFFFAOYSA-N,10,4.7,20,NA,NA,NA,NA,5,NA,NA,1584,NA,NA,NA,NA,396,NA,NA,2,25
9996542,Gludantan,327.37,C16H25NO6,"InChI=1S/C16H25NO6/c18-10-11(19)13(15(21)22)23-14(12(10)20)17-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-14,17-20H,1-6H2,(H,21,22)/t7?,8?,9?,10-,11-,12+,13-,14+,16?/m0/s1",C1C2CC3CC1CC(C2)(C3)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O,CORMWKGBVDLTGH-KIBBNWRDSA-N,1,-1.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
10001388,Lupalbigenin,406.5,C25H26O5,"InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3",CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)O)C,HTAZIHDXIUPDQP-UHFFFAOYSA-N,6,6.5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
10003060,(S)-N-(1-(5-(6-Aminohexylamino)pentylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)butyramide,434.6,C24H42N4O3,"InChI=1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-9-5-8-17-26-16-7-4-3-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/t22-/m0/s1",CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCCCCCNCCCCCCN,QVOGBBWMRBXMPM-QFIPXVFZSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10003218,Bullatine B,437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC,XRARAKHBJHWUHW-QVUBZLTISA-N,4,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
10005966,"1-[3,5-Bis(trifluoromethyl)phenyl]-3-[4-bromo-2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea",495.18,C16H9BrF6N6O,"InChI=1S/C16H9BrF6N6O/c17-9-1-2-12(11(6-9)13-26-28-29-27-13)25-14(30)24-10-4-7(15(18,19)20)3-8(5-10)16(21,22)23/h1-6H,(H2,24,25,30)(H,26,27,28,29)",C1=CC(=C(C=C1Br)C2=NNN=N2)NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F,AEFYFGMSRKDXHZ-UHFFFAOYSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10008952,SureCN2848738,615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H](C2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-PFGYAZRMSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
10012396,"Benzeneethanamine, N-methyl-N-2-propynyl-",173.25,C12H15N,"InChI=1S/C12H15N/c1-3-10-13(2)11-9-12-7-5-4-6-8-12/h1,4-8H,9-11H2,2H3",CN(CCC1=CC=CC=C1)CC#C,NISOCYUAQBTSBZ-UHFFFAOYSA-N,3,2.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,2,2
10013505,"(2S)-2-Ethyl-8-methyl-1-thia-4,8-diazaspiro[4,5]decan-3-one",214.33,C10H18N2OS,"InChI=1S/C10H18N2OS/c1-3-8-9(13)11-10(14-8)4-6-12(2)7-5-10/h8H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1",CC[C@H]1C(=O)NC2(S1)CCN(CC2)C,PHOZOHFUXHPOCK-QMMMGPOBSA-N,8,1.4,9,NA,NA,1,NA,NA,NA,NA,774,NA,NA,86,NA,NA,NA,NA,2,10
10013901,4-(4-(Methylamino)styryl)phenol,225.28,C15H15NO,"InChI=1S/C15H15NO/c1-16-14-8-4-12(5-9-14)2-3-13-6-10-15(17)11-7-13/h2-11,16-17H,1H3/b3-2+",CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)O,ZWIARAQZLULYPG-NSCUHMNNSA-N,6,3.8,10,2,NA,1,NA,1,NA,NA,853,171,NA,85,NA,85,NA,NA,4,14
10015045,(R)-11-Hydroxyaporphine,251.32,C17H17NO,"InChI=1S/C17H17NO/c1-18-9-8-11-4-2-6-13-16(11)14(18)10-12-5-3-7-15(19)17(12)13/h2-7,14,19H,8-10H2,1H3/t14-/m1/s1",CN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=CC=C4)O,PCGXWSCASZVBJT-CQSZACIVSA-N,6,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10016012,"8-Quinolinol, 5,7-dichloro-2-((dimethylamino)methyl)-",271.14,C12H12Cl2N2O,"InChI=1S/C12H12Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,17H,6H2,1-2H3",CN(C)CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl,YZPOQCQXOSEMAZ-UHFFFAOYSA-N,7,3,44,7,13,3,NA,15,NA,NA,3194,508,944,218,NA,1089,NA,NA,5,82
10016502,CID 10016502,280.32,C15H20O5,"InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)",CC(C)C1CCC2(CO2)C3C1C=C(COC3=O)C(=O)O,JESMSCGUTIEROV-UHFFFAOYSA-N,4,1.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
10017108,"3,6'-Dithiothalidomide",290.4,C13H10N2O2S2,"InChI=1S/C13H10N2O2S2/c16-11-9(5-6-10(18)14-11)15-12(17)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,18)",C1CC(=S)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=S,ZNXFEZJRALUZGZ-UHFFFAOYSA-N,6,1.5,3,NA,NA,1,NA,5,NA,NA,251,NA,NA,84,NA,418,NA,NA,3,9
10019432,"(3S,3As,5aS,7R,9S,9aS,9bS)-7-bromo-3,5a,9-trimethyl-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2,8-dione",329.23,C15H21BrO3,"InChI=1S/C15H21BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h7-11,13H,4-6H2,1-3H3/t7-,8-,9-,10+,11+,13-,15-/m0/s1",C[C@H]1[C@@H]2CC[C@]3(C[C@H](C(=O)[C@H]([C@@H]3[C@H]2OC1=O)C)Br)C,GYRJMKLTOVDJSG-MELONOIFSA-N,4,3.6,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,NA,NA,2,2
10020353,"3-Allyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol",343.8,C20H22ClNO2,"InChI=1S/C20H22ClNO2/c1-3-8-22-9-7-15-16(11-18(23)20(24)19(15)21)17(12-22)14-6-4-5-13(2)10-14/h3-6,10-11,17,23-24H,1,7-9,12H2,2H3",CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)CC=C,HLNOXCRCYMOMLA-UHFFFAOYSA-N,5,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
10021692,Fallypride,364.5,C20H29FN2O3,"InChI=1S/C20H29FN2O3/c1-4-10-23-11-6-8-16(23)14-22-20(24)17-12-15(7-5-9-21)13-18(25-2)19(17)26-3/h4,12-13,16H,1,5-11,14H2,2-3H3,(H,22,24)/t16-/m0/s1",COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCCF,OABRYNHZQBZDMG-INIZCTEOSA-N,9,3.3,2,NA,4,4,NA,2,NA,NA,144,NA,287,287,NA,144,NA,NA,4,12
10025998,"4-[(S)-((2S,5R)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide",435.6,C27H37N3O2,"InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26+/m1/s1",CCN(CC)C(=O)C1=CC=C(C=C1)[C@@H](C2=CC(=CC=C2)O)N3C[C@H](N(C[C@@H]3C)CC=C)C,LBLDMHBSVIVJPM-SWYRRKHMSA-N,7,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10026486,Asperglaucide,444.5,C27H28N2O4,"InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1",CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3,VZPAURMDJZOGHU-DQEYMECFSA-N,7,4.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
10027278,PDK1 inhibitor AR-12,460.4,C26H19F3N4O,"InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)",C1=CC=C2C(=C1)C=CC3=C2C=CC(=C3)C4=CC(=NN4C5=CC=C(C=C5)NC(=O)CN)C(F)(F)F,YULUCECVQOCQFQ-UHFFFAOYSA-N,9,5.2,3,NA,NA,NA,NA,5,NA,NA,213,NA,NA,NA,NA,356,NA,NA,2,8
10027372,Arachidonoyl Serotonin,462.7,C30H42N2O2,"InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O,QJDNHGXNNRLIGA-DOFZRALJSA-N,10,7,1,NA,NA,1,NA,1,1,NA,76,NA,NA,76,NA,76,76,NA,4,4
10027822,"2-[4-[[4-Hydroxy-3-[2-(4-nitrophenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid",473.5,C28H27NO6,"InChI=1S/C28H27NO6/c1-17(2)25-14-21(15-26-18(3)11-24(12-19(26)4)35-16-27(30)31)13-22(28(25)32)8-5-20-6-9-23(10-7-20)29(33)34/h6-7,9-14,17,32H,15-16H2,1-4H3,(H,30,31)",CC1=CC(=CC(=C1CC2=CC(=C(C(=C2)C(C)C)O)C#CC3=CC=C(C=C3)[N+](=O)[O-])C)OCC(=O)O,IXMROOKFPWGDGF-UHFFFAOYSA-N,8,6.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
10028436,6-[(2R)-2-[2-[4-(4-Chlorophenoxy)piperidin-1-yl]ethyl]pyrrolidin-1-yl]sulfonyl-1H-indole,488,C25H30ClN3O3S,"InChI=1S/C25H30ClN3O3S/c26-20-4-6-22(7-5-20)32-23-11-16-28(17-12-23)15-10-21-2-1-14-29(21)33(30,31)24-8-3-19-9-13-27-25(19)18-24/h3-9,13,18,21,23,27H,1-2,10-12,14-17H2/t21-/m1/s1",C1C[C@@H](N(C1)S(=O)(=O)C2=CC3=C(C=C2)C=CN3)CCN4CCC(CC4)OC5=CC=C(C=C5)Cl,QEGMGDYIJDZJCI-OAQYLSRUSA-N,7,5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
10029385,"3-(9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione",512.5,C28H25FN6O3,"InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)",C1CCN(CC1)C(=O)N2CCN3C=C(C4=CC(=CC(=C43)C2)F)C5=C(C(=O)NC5=O)C6=CN=C7N6C=CC=C7,HRJWTAWVFDCTGO-UHFFFAOYSA-N,10,2.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
10029455,Littorachalcone,514.5,C30H26O8,"InChI=1S/C30H26O8/c31-20-6-10-23(27(35)16-20)25(33)12-3-18-1-8-22(9-2-18)38-30-14-5-19(15-29(30)37)4-13-26(34)24-11-7-21(32)17-28(24)36/h1-2,5-11,14-17,31-32,35-37H,3-4,12-13H2",C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=C(C=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O,OCIOEDQDLZEZRK-UHFFFAOYSA-N,3,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10031812,Butobendine,620.7,C32H48N2O10,"InChI=1S/C32H48N2O10/c1-11-23(19-43-31(35)21-15-25(37-5)29(41-9)26(16-21)38-6)33(3)13-14-34(4)24(12-2)20-44-32(36)22-17-27(39-7)30(42-10)28(18-22)40-8/h15-18,23-24H,11-14,19-20H2,1-10H3/t23-,24-/m0/s1",CC[C@@H](COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)N(C)CCN(C)[C@@H](CC)COC(=O)C2=CC(=C(C(=C2)OC)OC)OC,ZKSIPEYIAHUPNM-ZEQRLZLVSA-N,5,5.1,11,NA,NA,4,NA,8,1,1,645,NA,NA,234,NA,469,59,59,5,25
10032582,Z-LEHD-fmk,690.7,C32H43FN6O10,"InChI=1S/C32H43FN6O10/c1-19(2)12-24(39-32(46)49-17-20-8-6-5-7-9-20)30(44)36-22(10-11-27(41)47-3)29(43)38-25(13-21-16-34-18-35-21)31(45)37-23(26(40)15-33)14-28(42)48-4/h5-9,16,18-19,22-25H,10-15,17H2,1-4H3,(H,34,35)(H,36,44)(H,37,45)(H,38,43)(H,39,46)/t22-,23-,24-,25-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2,YXRKBEPGVHOXSV-QORCZRPOSA-N,7,1.6,NA,NA,NA,1,NA,4,1,NA,NA,NA,NA,66,NA,266,66,NA,3,6
10033203,Deltorphin II,782.9,C38H54N8O10,"InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/t22-,26+,27+,28+,31+,32+/m1/s1",C[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,NUNBRHVOPFWRRG-RCEFDBTISA-N,8,-1.3,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
10033935,"[(8R,9S,27R,29S,30R,36R,37S,38S)-2,3,14,15,16,19,20,21,36,37-Decahydroxy-6,11,24,32,35-pentaoxo-36-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-1(39),2,4,12,14,16,18,20,22,33-decaen-29-yl] 3,4,5-trihydroxybenzoate",992.7,C44H32O27,"InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26-,33-,35+,36-,42+,43-,44+/m1/s1",CC(=O)C[C@]1(C(=O)C=C2[C@H]3[C@@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O,DVBQHEGQMJLCBQ-VFBNLJSFSA-N,1,0.2,5,NA,NA,1,NA,5,1,NA,329,NA,NA,66,NA,329,66,NA,4,12
10033966,(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoic acid,1006.2,C49H67N17O7,"InChI=1S/C49H67N17O7/c50-33(15-8-20-57-47(51)52)41(67)62-36(18-9-21-58-48(53)54)42(68)64-39(25-30-27-61-35-17-7-5-14-32(30)35)45(71)65-38(24-29-26-60-34-16-6-4-13-31(29)34)44(70)63-37(19-10-22-59-49(55)56)43(69)66-40(46(72)73)23-28-11-2-1-3-12-28/h1-7,11-14,16-17,26-27,33,36-40,60-61H,8-10,15,18-25,50H2,(H,62,67)(H,63,70)(H,64,68)(H,65,71)(H,66,69)(H,72,73)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t33-,36-,37-,38-,39-,40-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N,AUWFXYNRJHALTA-CCMAZBEPSA-N,3,-3.3,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
10034060,Argiprestocin,1050.2,C43H67N15O12S2,"InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,OXDZADMCOWPSOC-BQGUCLBMSA-N,7,-5.1,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
10034579,N-Butylhydroxylamine,89.14,C4H11NO,"InChI=1S/C4H11NO/c1-2-3-4-5-6/h5-6H,2-4H2,1H3",CCCCNO,SWTFBLUIBHXOAH-UHFFFAOYSA-N,4,0.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,1,2
10034991,5-(2-Hydroxyethyl)-2-methoxyphenol,168.19,C9H12O3,"InChI=1S/C9H12O3/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,10-11H,4-5H2,1H3",COC1=C(C=C(C=C1)CCO)O,PPUFZEKAOXNVLU-UHFFFAOYSA-N,5,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10035933,"1-(2,6-Dimethylphenoxy)-3-methyl-2-butanamine",207.31,C13H21NO,"InChI=1S/C13H21NO/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4/h5-7,9,12H,8,14H2,1-4H3",CC1=C(C(=CC=C1)C)OCC(C(C)C)N,YONZEVQTIYSTAP-UHFFFAOYSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10037501,Leucettamine B,245.23,C12H11N3O3,"InChI=1S/C12H11N3O3/c1-15-11(16)8(14-12(15)13)4-7-2-3-9-10(5-7)18-6-17-9/h2-5H,6H2,1H3,(H2,13,14)/b8-4-",CN1C(=O)/C(=C/C2=CC3=C(C=C2)OCO3)/N=C1N,PKEDBIGNILOTHW-YWEYNIOJSA-N,8,0.8,4,NA,NA,NA,NA,1,NA,NA,354,NA,NA,NA,NA,89,NA,NA,2,5
10040223,Acerogenin C,296.4,C19H20O3,"InChI=1S/C19H20O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,21H,1-5,9H2",C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(=O)C1)C=C3,DMCJCKWHLCLVNV-UHFFFAOYSA-N,4,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10040286,"5-[2-(3-Fluorophenyl)ethyl]-5-azahexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecan-4-ol",297.4,C19H20FNO,"InChI=1S/C19H20FNO/c20-9-3-1-2-8(6-9)4-5-21-18-14-10-7-11-13-12(10)15(18)17(13)19(21,22)16(11)14/h1-3,6,10-18,22H,4-5,7H2",C1C2C3C4C1C5C2C6C3C4C5(N6CCC7=CC(=CC=C7)F)O,FYGREZKTJIXWIH-UHFFFAOYSA-N,7,2.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
10041802,"8-Cyclopentyl-3-(3-fluoro-propyl)-1-propyl-3,7-dihydro-purine-2,6-dione",322.38,C16H23FN4O2,"InChI=1S/C16H23FN4O2/c1-2-9-21-15(22)12-14(20(16(21)23)10-5-8-17)19-13(18-12)11-6-3-4-7-11/h11H,2-10H2,1H3,(H,18,19)",CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCCF,GGGMDKJPUXTDAW-UHFFFAOYSA-N,7,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10042806,Chembl387840,339.4,C20H21NO4,"InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3/t14-/m0/s1",CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C=CC(=C5OC)OC)OCO3,UVDQDNQWGQFIAO-AWEZNQCLSA-N,3,3.2,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
10042990,"1,2,6-Trihydroxy-5-methoxy-7-(3-methyl-2-butenyl)xanthone",342.3,C19H18O6,"InChI=1S/C19H18O6/c1-9(2)4-5-10-8-11-16(22)14-13(7-6-12(20)17(14)23)25-18(11)19(24-3)15(10)21/h4,6-8,20-21,23H,5H2,1-3H3",CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C2=O)C(=C(C=C3)O)O)C,SABIIYLLDNDAHN-UHFFFAOYSA-N,2,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10044294,CID 10044294,364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14+,15-/m1/s1",C[C@@]1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-ZATIHQEFSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
10044321,N-Hydroxy-2-(N-isopropoxybiphenyl-4-ylsulfonamido)acetamide,364.4,C17H20N2O5S,"InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)",CC(C)ON(CC(=O)NO)S(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2,PHGLPDURIUEELR-UHFFFAOYSA-N,8,2.4,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,NA,NA,2,2
10044423,"(1R,4S,5S,6S)-4-[(2-Amino-4-methylsulfanylbutanoyl)amino]-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid",366.4,C12H18N2O7S2,"InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5?,6-,7-,8+,12+/m1/s1",CSCCC(C(=O)N[C@]1(CS(=O)(=O)[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)N,VOYCNOJFAJAILW-LWDQJBINSA-N,5,-4.4,1,NA,NA,1,NA,1,1,1,80,NA,NA,80,NA,80,80,80,5,5
10044847,"Glycine, N-methyl-N-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]-",367.4,C19H20F3NO3,"InChI=1S/C19H20F3NO3/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22/h2-10,17H,11-13H2,1H3,(H,24,25)",CN(CCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F)CC(=O)O,KZWQAWBTWNPFPW-UHFFFAOYSA-N,4,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
10045495,[L-3-trans-(Propylcarbamoyl)oxirane-2-carbonyl]-L-isoleucyl-L-proline,383.4,C18H29N3O6,"InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)",CCCNC(=O)C1C(O1)C(=O)NC(C(C)CC)C(=O)N2CCCC2C(=O)O,ZEZGJKSEBRELAS-UHFFFAOYSA-N,5,0.9,3,1,NA,NA,NA,4,NA,NA,220,73,NA,NA,NA,293,NA,NA,3,8
10046145,"3-(3-Hydroxypropyl)-8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-1-prop-2-ynylpurine-2,6-dione",394.4,C21H22N4O4,"InChI=1S/C21H22N4O4/c1-4-11-25-20(27)18-19(24(21(25)28)12-6-13-26)22-17(23(18)2)10-9-15-7-5-8-16(14-15)29-3/h1,5,7-10,14,26H,6,11-13H2,2-3H3/b10-9+",CN1C(=NC2=C1C(=O)N(C(=O)N2CCCO)CC#C)/C=C/C3=CC(=CC=C3)OC,FWLDDFYHEQMIGG-MDZDMXLPSA-N,7,1.6,NA,NA,1,4,NA,NA,2,NA,NA,NA,76,303,NA,NA,151,NA,3,7
10047612,"(5S,7S)-7-[[4-(2,6-Dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol",418.4,C24H29Cl2NO,"InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1",CC1=C2CC[C@@H](C[C@@H](C2=CC=C1)O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl,OHRDCQFCAWLDBP-SBUREZEXSA-N,9,6,NA,1,NA,3,NA,NA,3,NA,NA,78,NA,235,NA,NA,235,NA,3,7
10048368,Ioflupane,431.3,C18H23FINO2,"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15+,16+,17-/m0/s1",COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)I,HXWLAJVUJSVENX-HZMVEIRTSA-N,8,4,57,67,5,458,51,97,313,88,3302,3882,290,26533,2955,5620,18133,5098,8,1136
10049542,Hexadecyl Cyanoacetate,309.5,C19H35NO2,"InChI=1S/C19H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21)16-17-20/h2-16,18H2,1H3",CCCCCCCCCCCCCCCCOC(=O)CC#N,VYKJKXWAMIAGRC-UHFFFAOYSA-N,4,7.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
10050483,(-)-Epigallocatechin-3-(3''-O-methyl) gallate,472.4,C23H20O11,"InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3",COC1=CC(=CC(=C1O)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O,WVRDOLPMKOCJRJ-UHFFFAOYSA-N,1,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10050540,Bz-LLL-COCHO,473.6,C26H39N3O5,"InChI=1S/C26H39N3O5/c1-16(2)12-20(23(31)15-30)27-25(33)22(14-18(5)6)29-26(34)21(13-17(3)4)28-24(32)19-10-8-7-9-11-19/h7-11,15-18,20-22H,12-14H2,1-6H3,(H,27,33)(H,28,32)(H,29,34)/t20-,21-,22-/m0/s1",CC(C)C[C@@H](C(=O)C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC=C1,AOLGCVALHOKYCW-FKBYEOEOSA-N,1,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10051827,Antillatoxin,503.7,C28H45N3O5,"InChI=1S/C28H45N3O5/c1-16(2)24-26(34)29-15-23(33)36-25(19(5)12-17(3)14-28(8,9)10)20(6)18(4)13-22(32)30-21(7)27(35)31(24)11/h12,14,16,20-21,24-25H,4,13,15H2,1-3,5-11H3,(H,29,34)(H,30,32)/b17-14+,19-12+/t20-,21+,24+,25+/m1/s1",C[C@H]1[C@@H](OC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CC1=C)C)C)C(C)C)/C(=C/C(=C/C(C)(C)C)/C)/C,WNMROEVYEZDXEL-OITYILOZSA-N,7,4.9,NA,1,NA,NA,NA,1,1,NA,NA,87,NA,NA,NA,87,87,NA,3,3
10055202,Caproctamine,667,C40H66N4O4,"InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18,23-26H,7-14,19-22,27-34H2,1-6H3",CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)CC1=CC=CC=C1OC)CC2=CC=CC=C2OC,HDAQKLAKMZNBQB-UHFFFAOYSA-N,9,6.7,4,NA,NA,NA,NA,1,NA,NA,365,NA,NA,NA,NA,91,NA,NA,2,5
10056286,Galactocerebrosides,828.3,C48H93NO9,"InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)/b36-34+/t40-,41+,42?,43+,44-,45-,46+,48+/m0/s1",CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O,ZXWQZGROTQMXME-WXUJBLQXSA-N,4,14.9,5,1,NA,1,NA,2,NA,NA,370,74,NA,74,NA,148,NA,NA,4,9
10057607,Iptakalim,143.27,C9H21N,"InChI=1S/C9H21N/c1-7(2)9(5,6)10-8(3)4/h7-8,10H,1-6H3",CC(C)C(C)(C)NC(C)C,RGWFHCMKBAMWDX-UHFFFAOYSA-N,5,2.5,NA,NA,NA,15,3,4,2,NA,NA,NA,NA,1089,218,290,145,NA,4,24
10058694,"(4S,6S)-4-Amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid",203.22,C7H9NO4S,"InChI=1S/C7H9NO4S/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3?,4?,7+/m1/s1",C1[C@](C2[C@H](C2S1)C(=O)O)(C(=O)O)N,QBHIOYZCUZBIEN-RSWQVWFLSA-N,7,-3.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,1,2
10061684,Quinolactacin A2,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-4-9(2)13-14-12(16(20)17-13)15(19)10-7-5-6-8-11(10)18(14)3/h5-9,13H,4H2,1-3H3,(H,17,20)/t9-,13-/m0/s1",CC[C@H](C)[C@H]1C2=C(C(=O)C3=CC=CC=C3N2C)C(=O)N1,FLHQAMWKNPOTDV-ZANVPECISA-N,4,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10062737,L-Methionine (R)-S-oxide,165.21,C5H11NO3S,"InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1",C[S@@](=O)CC[C@@H](C(=O)O)N,QEFRNWWLZKMPFJ-ZXPFJRLXSA-N,6,-4.1,44,3,1,19,NA,43,NA,NA,2665,182,61,1151,NA,2604,NA,NA,5,110
10062826,"(3beta,17beta)-Androst-5-ene-3,17-diol",290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14?,15?,16?,17-,18-,19-/m0/s1",C[C@]12CCC3C(C1CC[C@@H]2O)CC=C4[C@@]3(CC[C@@H](C4)O)C,QADHLRWLCPCEKT-QJIZPQHZSA-N,3,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
10063465,Cynandione A,302.28,C16H14O6,"InChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3",CC(=O)C1=C(C(=C(C=C1)O)C2=C(C=CC(=C2C(=O)C)O)O)O,DYQDHRLBSZIKEM-UHFFFAOYSA-N,6,2.6,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
10063871,Schembl21101727,308.4,C17H24O5,"InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16-/m0/s1",CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C,QKUFZFLZBUSEHN-CIGJXOAISA-N,5,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
10066428,[(4-Chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] acetate,349.79,C13H16ClNO6S,"InChI=1S/C13H16ClNO6S/c1-9(16)21-15(12(17)20-13(2,3)4)22(18,19)11-7-5-10(14)6-8-11/h5-8H,1-4H3",CC(=O)ON(C(=O)OC(C)(C)C)S(=O)(=O)C1=CC=C(C=C1)Cl,TZWIIMGBPYFURE-UHFFFAOYSA-N,3,3,NA,NA,NA,1,1,NA,1,1,NA,NA,NA,85,85,NA,85,85,4,4
10066724,Stemmadenine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21+/m1/s1",C/C=C\\1/CN2CC[C@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC,MBXJCHZRHROMQA-YVDMJPQFSA-N,5,1.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
10066979,Bolinaquinone,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-13-7-6-8-16-14(2)21(3,9-10-22(13,16)4)12-15-19(24)17(23)11-18(26-5)20(15)25/h7,11,14,16,24H,6,8-10,12H2,1-5H3/t14-,16+,21-,22-/m1/s1",C[C@@H]1[C@@H]2CCC=C([C@]2(CC[C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)C)C,PYUXUMSQSVWNDS-NSAJDELNSA-N,8,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10069117,Auda,392.6,C23H40N2O3,"InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)",C1C2CC3CC1CC(C2)(C3)NC(=O)NCCCCCCCCCCCC(=O)O,XLGSEOAVLVTJDH-UHFFFAOYSA-N,9,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
10070893,"N-[(1R,2R)-2-Hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]-tetradecanamide",422.6,C23H38N2O5,"InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(27)24-21(18-26)23(28)19-14-16-20(17-15-19)25(29)30/h14-17,21,23,26,28H,2-13,18H2,1H3,(H,24,27)/t21-,23-/m1/s1",CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O,XUSDVLHKNBOGJY-FYYLOGMGSA-N,6,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10070991,Isonymphaeol B,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(29)25(16)30)22-13-20(28)24-19(27)11-18(26)12-23(24)31-22/h5,7,9-12,22,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1",CC(=CCC/C(=C/CC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)/C)C,AMSGNHVRVKYLPO-CEMXSPGASA-N,4,5.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10071166,Dcpib,427.4,C22H28Cl2O4,"InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)",CCCCC1(CC2=CC(=C(C(=C2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3,KHKGTPJPBOQECW-UHFFFAOYSA-N,8,6.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10071196,Pimavanserin,427.6,C25H34FN3O2,"InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)",CC(C)COC1=CC=C(C=C1)CNC(=O)N(CC2=CC=C(C=C2)F)C3CCN(CC3)C,RKEWSXXUOLRFBX-UHFFFAOYSA-N,14,4.5,27,46,1,130,NA,18,14,17,1796,3060,67,8647,NA,1197,931,1131,7,253
10071695,Cannflavin A,436.5,C26H28O6,"InChI=1S/C26H28O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-14,27-28,30H,5,7,10H2,1-4H3/b16-8+",CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)OC)O)/C)C,MWGFICMOCSIQMV-LZYBPNLTSA-N,7,6.4,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
10071878,Pestalone,439.3,C21H20Cl2O6,"InChI=1S/C21H20Cl2O6/c1-9(2)5-6-11-13(25)7-14(26)12(8-24)15(11)19(27)16-20(28)17(22)10(3)18(23)21(16)29-4/h5,7-8,25-26,28H,6H2,1-4H3",CC1=C(C(=C(C(=C1Cl)OC)C(=O)C2=C(C(=CC(=C2C=O)O)O)CC=C(C)C)O)Cl,ACRANQNXYMAQKJ-UHFFFAOYSA-N,6,6.3,2,1,NA,NA,NA,NA,NA,NA,163,82,NA,NA,NA,NA,NA,NA,2,3
10073773,Masupirdine,478.4,C21H24BrN3O3S,"InChI=1S/C21H24BrN3O3S/c1-23-9-11-24(12-10-23)14-16-15-25(20-8-7-17(28-2)13-18(16)20)29(26,27)21-6-4-3-5-19(21)22/h3-8,13,15H,9-12,14H2,1-2H3",CN1CCN(CC1)CC2=CN(C3=C2C=C(C=C3)OC)S(=O)(=O)C4=CC=CC=C4Br,GWCYPEHWIZXYFZ-UHFFFAOYSA-N,7,3.5,5,2,NA,NA,NA,NA,NA,NA,449,179,NA,NA,NA,NA,NA,NA,2,7
10074640,Masitinib,498.6,C28H30N6OS,"InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)",CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC(=CS4)C5=CN=CC=C5,WJEOLQLKVOPQFV-UHFFFAOYSA-N,11,4.3,8,1,NA,NA,NA,6,NA,NA,550,69,NA,NA,NA,412,NA,NA,3,15
10075681,"Methyl 3,5-di-O-caffeoyl quinate",530.5,C26H26O12,"InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24?,26?/m1/s1",COC(=O)C1(C[C@H](C([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,VEBNYMXKXIIGFX-IYVYCCGLSA-N,7,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
10076238,Liquiritin apioside,550.5,C26H30O13,"InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23-,24+,25-,26+/m0/s1",C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O,FTVKHUHJWDMWIR-DWMQJYMWSA-N,5,-0.8,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
10077130,Vorapaxar,492.6,C29H33FN2O4,"InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1",CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C,ZBGXUVOIWDMMJE-QHNZEKIYSA-N,14,5.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,128,NA,NA,1,2
10077147,N-(3-{[5-Iodo-4-({3-[(Thiophen-2-Ylcarbonyl)amino]propyl}amino)pyrimidin-2-Yl]amino}phenyl)pyrrolidine-1-Carboxamide,591.5,C23H26IN7O2S,"InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)",C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4=CC=CS4)I,VAVXGGRQQJZYBL-UHFFFAOYSA-N,8,4.6,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,149,NA,NA,2,3
10077799,Isocorilagin,634.5,C27H22O18,"InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O,TUSDEZXZIZRFGC-LNBIJUBGSA-N,3,0.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10079039,Eclalbasaponin I,797,C42H68O14,"InChI=1S/C42H68O14/c1-37(2)14-15-42(36(52)56-35-33(51)31(49)29(47)23(19-44)54-35)21(16-37)20-8-9-25-39(5)12-11-27(55-34-32(50)30(48)28(46)22(18-43)53-34)38(3,4)24(39)10-13-40(25,6)41(20,7)17-26(42)45/h8,21-35,43-51H,9-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,ZKMRZIYTCZLEAV-VVJIWJAZSA-N,7,3.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
10079485,Qingyangshengenin B,923.1,C49H78O16,"InChI=1S/C49H78O16/c1-25(2)26(3)19-38(51)63-37-24-36-45(8)15-14-32(20-31(45)13-16-48(36,54)49(55)18-17-47(53,30(7)50)46(37,49)9)62-39-22-34(57-11)43(28(5)60-39)65-41-23-35(58-12)44(29(6)61-41)64-40-21-33(56-10)42(52)27(4)59-40/h13,19,25,27-29,32-37,39-44,52-55H,14-18,20-24H2,1-12H3/b26-19+/t27-,28-,29-,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-,43-,44-,45+,46-,47-,48+,49-/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6C[C@H]([C@@]7([C@@](CC[C@@]7([C@@]6(CC=C5C4)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)C)C)OC)O,YLHXSKZGPASTOD-ZMZOTGGVSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10080237,Somatostatin-28(1-14)[rat],1528.7,C61H105N23O21S,"InChI=1S/C61H105N23O21S/c1-29(72-48(93)32(63)27-85)47(92)80-38(25-43(64)87)53(98)82-40(28-86)54(99)81-39(26-44(65)88)58(103)84-23-10-14-41(84)55(100)73-30(2)46(91)75-36(18-24-106-4)49(94)74-31(3)57(102)83-22-9-15-42(83)56(101)78-34(13-8-21-71-61(68)69)50(95)77-35(16-17-45(89)90)52(97)76-33(12-7-20-70-60(66)67)51(96)79-37(59(104)105)11-5-6-19-62/h29-42,85-86H,5-28,62-63H2,1-4H3,(H2,64,87)(H2,65,88)(H,72,93)(H,73,100)(H,74,94)(H,75,91)(H,76,97)(H,77,95)(H,78,101)(H,79,96)(H,80,92)(H,81,99)(H,82,98)(H,89,90)(H",C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N,YKMRYZBEFKSJLC-FBZPBABGSA-N,1,-15.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10081639,"9-Amino-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-8-ol",204.27,C12H16N2O,"InChI=1S/C12H16N2O/c13-12-7-3-1-4-8(7)14-9-5-2-6-10(15)11(9)12/h10,15H,1-6H2,(H2,13,14)",C1CC(C2=C(C3=C(CCC3)N=C2C1)N)O,FYOHIBXPYGHFMU-UHFFFAOYSA-N,2,0.8,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
10081842,Methoxy-PEPy,210.23,C13H10N2O,"InChI=1S/C13H10N2O/c1-16-13-8-11(9-14-10-13)5-6-12-4-2-3-7-15-12/h2-4,7-10H,1H3",COC1=CN=CC(=C1)C#CC2=CC=CC=N2,VRTFKUFTEWQHDD-UHFFFAOYSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10082188,Hispolon,220.22,C12H12O4,"InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2+,10-6-",CC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)O)\\O,QDVIEIMMEUCFMW-QXYPORFMSA-N,9,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10084135,"(2E,6Z,8E,10E)-N-(2-Hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide",263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+",C/C=C/C=C/C=C\\CC/C=C/C(=O)NCC(C)(C)O,LHFKHAVGGJJQFF-UEOYEZOQSA-N,8,2.8,NA,1,NA,NA,NA,1,NA,NA,NA,80,NA,NA,NA,80,NA,NA,2,2
10084648,Madam,272.4,C16H20N2S,"InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3",CC1=CC(=C(C=C1)SC2=CC=CC=C2CN(C)C)N,UABIXNSHHIMZEP-UHFFFAOYSA-N,8,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10086063,8-Carboxamidocyclazocine,298.4,C19H26N2O,"InChI=1S/C19H26N2O/c1-12-17-10-14-5-6-15(18(20)22)9-16(14)19(12,2)7-8-21(17)11-13-3-4-13/h5-6,9,12-13,17H,3-4,7-8,10-11H2,1-2H3,(H2,20,22)/t12-,17?,19-/m0/s1",C[C@H]1C2CC3=C([C@]1(CCN2CC4CC4)C)C=C(C=C3)C(=O)N,FAVQVALXVLMHLE-BKBNBNODSA-N,8,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
10086278,8-Dicyclopropylmethyl-1-methyl-3-propylxanthine,302.37,C16H22N4O2,"InChI=1S/C16H22N4O2/c1-3-8-20-14-12(15(21)19(2)16(20)22)17-13(18-14)11(9-4-5-9)10-6-7-10/h9-11H,3-8H2,1-2H3,(H,17,18)",CCCN1C2=C(C(=O)N(C1=O)C)NC(=N2)C(C3CC3)C4CC4,RGDOXQAJXVTNRP-UHFFFAOYSA-N,1,3.3,1,NA,NA,2,NA,NA,1,NA,83,NA,NA,166,NA,NA,83,NA,3,4
10087567,MS-Ppoh,323.4,C16H21NO4S,"InChI=1S/C16H21NO4S/c1-3-13-21-15-11-8-7-10-14(15)9-5-4-6-12-16(18)17-22(2,19)20/h1,7-8,10-11H,4-6,9,12-13H2,2H3,(H,17,18)",CS(=O)(=O)NC(=O)CCCCCC1=CC=CC=C1OCC#C,REUHFEYPDFRRGJ-UHFFFAOYSA-N,6,2.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
10088963,Taxiresinol,346.4,C19H22O6,"InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1",COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O,SNZZAHRDXCGWEM-CKFHNAJUSA-N,5,2.1,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
10089586,Ageconyflavone A,356.3,C19H16O7,"InChI=1S/C19H16O7/c1-21-16-8-15-17(19(23-3)18(16)22-2)11(20)7-13(26-15)10-4-5-12-14(6-10)25-9-24-12/h4-8H,9H2,1-3H3",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC4=C(C=C3)OCO4)OC)OC,UWMIBQBUKOVZNB-UHFFFAOYSA-N,4,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10089677,Ageladine A,357,C10H7Br2N5,"InChI=1S/C10H7Br2N5/c11-4-3-6(15-9(4)12)7-8-5(1-2-14-7)16-10(13)17-8/h1-3,15H,(H3,13,16,17)",C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br,QAKGJAQGTQLMFN-UHFFFAOYSA-N,8,2.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
10090485,Galunisertib,369.4,C22H19N5O,"InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)",CC1=NC(=CC=C1)C2=NN3CCCC3=C2C4=C5C=C(C=CC5=NC=C4)C(=O)N,IVRXNBXKWIJUQB-UHFFFAOYSA-N,10,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
10090750,Endoxifen,373.5,C25H27NO2,"InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-",CC/C(=C(\\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCNC)/C3=CC=CC=C3,MHJBZVSGOZTKRH-IZHYLOQSSA-N,11,6.3,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,63,63,NA,2,2
10091424,Corynoxine B,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22-/m1/s1",CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-XYEDMTIPSA-N,6,2.3,2,NA,NA,3,NA,4,NA,NA,171,NA,NA,256,NA,341,NA,NA,3,9
10091548,Fiscalin B,386.4,C23H22N4O2,"InChI=1S/C23H22N4O2/c1-13(2)20-21-25-18-10-6-4-8-16(18)23(29)27(21)19(22(28)26-20)11-14-12-24-17-9-5-3-7-15(14)17/h3-10,12-13,19-20,24H,11H2,1-2H3,(H,26,28)/t19-,20+/m1/s1",CC(C)[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54,DNPSVQYQTPYSPH-UXHICEINSA-N,5,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
10092134,"1,4,5,6-Tetrahydroxy-7,8-diprenylxanthone",396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,24-26,28H,7-8H2,1-4H3",CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C,SHZLJVCQGYKZLS-UHFFFAOYSA-N,3,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10092649,Tbpb,404.5,C25H32N4O,"InChI=1S/C25H32N4O/c1-19-6-2-3-7-20(19)18-27-14-10-21(11-15-27)28-16-12-22(13-17-28)29-24-9-5-4-8-23(24)26-25(29)30/h2-9,21-22H,10-18H2,1H3,(H,26,30)",CC1=CC=CC=C1CN2CCC(CC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O,CWPKTBMRVATCBL-UHFFFAOYSA-N,7,4.4,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
10093303,"N-(R)-[2-(Hydroxyaminocarbonyl)methyl]-4-methylpentanoyl-L-t-butyl-alanyl-L-alanine, 2-aminoethyl Amide",415.5,C19H37N5O5,"InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13?,15+/m0/s1",C[C@@H](C(=O)NCCN)NC(=O)[C@H](C(C)(C)C)NC(=O)C(CC(C)C)CC(=O)NO,LMIQCBIEAHJAMZ-RMTCENKZSA-N,5,-0.1,8,1,NA,NA,NA,2,NA,NA,594,74,NA,NA,NA,149,NA,NA,3,11
10096344,Linagliptin,472.5,C25H28N8O2,"InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1",CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C,LTXREWYXXSTFRX-QGZVFWFLSA-N,16,1.9,8,5,NA,3,NA,10,2,NA,461,288,NA,173,NA,576,115,NA,5,28
10097175,Ile-Glu-Thr-Asp-fluoromethyl ketone,492.5,C20H33FN4O9,"InChI=1S/C20H33FN4O9/c1-4-9(2)16(22)19(33)23-11(5-6-14(28)29)18(32)25-17(10(3)26)20(34)24-12(7-15(30)31)13(27)8-21/h9-12,16-17,26H,4-8,22H2,1-3H3,(H,23,33)(H,24,34)(H,25,32)(H,28,29)(H,30,31)/t9-,10+,11-,12-,16-,17-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CF)N,YZASDHNWFGXPNR-SMTLQORWSA-N,4,-3.9,1,NA,NA,NA,NA,2,NA,NA,77,NA,NA,NA,NA,154,NA,NA,2,3
10097627,"2-[2-(2-Butoxy-2-oxoethoxy)-4-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]phenoxy]acetic acid",504.6,C24H28N2O8S,"InChI=1S/C24H28N2O8S/c1-2-3-8-32-23(30)14-34-19-9-15(4-5-18(19)33-13-22(28)29)17(27)12-26-24(31)21-10-16-11-25-7-6-20(16)35-21/h4-5,9-10,25H,2-3,6-8,11-14H2,1H3,(H,26,31)(H,28,29)",CCCCOC(=O)COC1=C(C=CC(=C1)C(=O)CNC(=O)C2=CC3=C(S2)CCNC3)OCC(=O)O,NXJIXDIKWNVEHS-UHFFFAOYSA-N,1,0.5,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
10098909,Verbenachalcone,544.5,C31H28O9,"InChI=1S/C31H28O9/c1-39-31-15-19(3-11-25(35)23-9-7-21(33)17-28(23)38)5-13-29(31)40-30-14-18(4-12-26(30)36)2-10-24(34)22-8-6-20(32)16-27(22)37/h4-9,12-17,32-33,36-38H,2-3,10-11H2,1H3",COC1=C(C=CC(=C1)CCC(=O)C2=C(C=C(C=C2)O)O)OC3=C(C=CC(=C3)CCC(=O)C4=C(C=C(C=C4)O)O)O,IBCUKCLBAVTGLY-UHFFFAOYSA-N,4,5.9,1,NA,NA,NA,NA,2,NA,NA,91,NA,NA,NA,NA,182,NA,NA,2,3
10100083,Fmrfamide,598.8,C29H42N8O4S,"InChI=1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t21-,22-,23-,24-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)N,WCSPDMCSKYUFBX-ZJZGAYNASA-N,8,0.1,1,NA,NA,NA,NA,4,NA,NA,64,NA,NA,NA,NA,255,NA,NA,2,5
10100568,Devd-amc,633.6,C28H35N5O12,"InChI=1S/C28H35N5O12/c1-12(2)24(33-26(42)17(6-7-20(34)35)31-25(41)16(29)10-21(36)37)28(44)32-18(11-22(38)39)27(43)30-14-4-5-15-13(3)8-23(40)45-19(15)9-14/h4-5,8-9,12,16-18,24H,6-7,10-11,29H2,1-3H3,(H,30,43)(H,31,41)(H,32,44)(H,33,42)(H,34,35)(H,36,37)(H,38,39)/t16-,17-,18-,24-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N,QBRZOFRRJLWXGM-KOAQGZTJSA-N,4,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
10101973,Bryostatin 7,824.9,C41H60O17,"InChI=1S/C41H60O17/c1-22(42)32-19-29-15-26(16-35(47)52-9)37(54-24(3)44)41(50,58-29)38(4,5)11-10-28-12-25(14-34(46)51-8)13-31(55-28)21-40(49)39(6,7)33(53-23(2)43)20-30(57-40)17-27(45)18-36(48)56-32/h10-11,14,16,22,27-33,37,42,45,49-50H,12-13,15,17-21H2,1-9H3/b11-10+,25-14+,26-16+/t22-,27-,28+,29+,30-,31+,32-,33+,37+,40+,41-/m1/s1",C[C@H]([C@H]1C[C@@H]2C/C(=C\\C(=O)OC)/[C@@H]([C@@](O2)(C(/C=C/[C@H]3C/C(=C\\C(=O)OC)/C[C@H](O3)C[C@]4(C([C@H](C[C@H](O4)C[C@H](CC(=O)O1)O)OC(=O)C)(C)C)O)(C)C)O)OC(=O)C)O,FCYKUTUWVZTVAK-LCPCCJDFSA-N,4,1.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10102903,(MePhe7)neurokinin B,1272.5,C60H81N13O14S2,"InChI=1S/C60H81N13O14S2/c1-35(2)25-43(55(82)67-41(52(62)79)21-23-88-4)66-49(74)33-64-59(86)48(28-38-19-13-8-14-20-38)73(3)60(87)47(27-37-17-11-7-12-18-37)72-56(83)44(26-36-15-9-6-10-16-36)69-58(85)46(31-51(77)78)71-57(84)45(29-39-32-63-34-65-39)70-54(81)42(22-24-89-5)68-53(80)40(61)30-50(75)76/h6-20,32,34-35,40-48H,21-31,33,61H2,1-5H3,(H2,62,79)(H,63,65)(H,64,86)(H,66,74)(H,67,82)(H,68,80)(H,69,85)(H,70,81)(H,71,84)(H,72,83)(H,75,76)(H,77,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N,FWEMQPXASKKIMV-UILVTTEASA-N,7,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10104496,Isoquinolinesulfonamide,208.24,C9H8N2O2S,"InChI=1S/C9H8N2O2S/c10-14(12,13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,12,13)",C1=CC=C2C(=C1)C=CN=C2S(=O)(=O)N,GZZCYMXZJQCAJU-UHFFFAOYSA-N,5,1.1,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,150,NA,NA,2,3
10104685,7-Hydroxytacrine,214.26,C13H14N2O,"InChI=1S/C13H14N2O/c14-13-9-3-1-2-4-11(9)15-12-7-8(16)5-6-10(12)13/h1-4,8,16H,5-7H2,(H2,14,15)",C1CC2=C(C3=CC=CC=C3N=C2CC1O)N,WGAVIJGEWZDOOU-UHFFFAOYSA-N,7,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10104833,"N-[(4-Methoxy-2,3-dihydro-1H-inden-2-yl)methyl]acetamide",219.28,C13H17NO2,"InChI=1S/C13H17NO2/c1-9(15)14-8-10-6-11-4-3-5-13(16-2)12(11)7-10/h3-5,10H,6-8H2,1-2H3,(H,14,15)",CC(=O)NCC1CC2=C(C1)C(=CC=C2)OC,GRPHWILUKXUHHS-UHFFFAOYSA-N,4,1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
10107360,FP-Tztp,273.4,C11H16FN3S2,"InChI=1S/C11H16FN3S2/c1-15-6-2-4-9(8-15)10-11(14-17-13-10)16-7-3-5-12/h4H,2-3,5-8H2,1H3",CN1CCC=C(C1)C2=NSN=C2SCCCF,NQKPPQNBFQLLIZ-UHFFFAOYSA-N,7,2.2,4,NA,NA,NA,NA,NA,NA,NA,354,NA,NA,NA,NA,NA,NA,NA,1,4
10107393,Flutemetamol,274.32,C14H11FN2OS,"InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3",CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)F,VVECGOCJFKTUAX-UHFFFAOYSA-N,10,3.8,63,23,NA,2,NA,7,NA,1,4531,1654,NA,144,NA,503,NA,72,5,96
10107976,Huprine Y,284.8,C17H17ClN2,"InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)",CC1=CC2CC(C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N,UKCBMHDZLYYTMI-UHFFFAOYSA-N,8,3.7,8,NA,NA,NA,NA,1,NA,NA,688,NA,NA,NA,NA,96,NA,NA,2,9
10108275,"Methyl 3,5-diphenylpyridazine-4-carboxylate",290.3,C18H14N2O2,"InChI=1S/C18H14N2O2/c1-22-18(21)16-15(13-8-4-2-5-9-13)12-19-20-17(16)14-10-6-3-7-11-14/h2-12H,1H3",COC(=O)C1=C(N=NC=C1C2=CC=CC=C2)C3=CC=CC=C3,HICZHPFZMDTJBP-UHFFFAOYSA-N,7,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10109823,"1,3-Benzothiazol-2-yl(2-((2-(3-pyridinyl)ethyl)amino)-4-pyrimidinyl)acetonitrile",372.4,C20H16N6S,"InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)",C1=CC=C2C(=C1)N=C(S2)C(C#N)C3=NC(=NC=C3)NCCC4=CN=CC=C4,RCYPVQCPYKNSTG-UHFFFAOYSA-N,7,3.3,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,79,NA,238,NA,NA,2,4
10112442,"2-(2,5-Diphenyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole",334.4,C18H16N5S,"InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)22-17(15-9-5-3-6-10-15)20-21-23(22)16-11-7-4-8-12-16/h3-12H,1-2H3/q+1",CC1=C(SC(=N1)[N+]2=C(N=NN2C3=CC=CC=C3)C4=CC=CC=C4)C,YEIPDMVCOQKQHV-UHFFFAOYSA-N,2,6,1,NA,NA,1,NA,4,NA,NA,72,NA,NA,72,NA,289,NA,NA,3,6
10112962,TAK-070 free base,385.5,C27H31NO,"InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3/t21-/m0/s1",CN(C)CC[C@@H]1CCC2=C(C1)C=CC(=C2)OCC3=CC=C(C=C3)C4=CC=CC=C4,SETMAZMOXYOEJA-NRFANRHFSA-N,5,6.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10113978,Pazopanib,437.5,C21H23N7O2S,"InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)",CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N,CUIHSIWYWATEQL-UHFFFAOYSA-N,16,3.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,105,NA,NA,1,2
10114519,Dehydroaripiprazole,446.4,C23H25Cl2N3O2,"InChI=1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)",C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl,CDONPRYEWWPREK-UHFFFAOYSA-N,11,4.9,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
10114809,"(2S,3R)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one",450.4,C21H22O11,"InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,ZROGCCBNZBKLEL-XEXNSLJOSA-N,3,0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
10115426,Arg-Glu-Arg,459.5,C17H33N9O6,"InChI=1S/C17H33N9O6/c18-9(3-1-7-23-16(19)20)13(29)25-10(5-6-12(27)28)14(30)26-11(15(31)32)4-2-8-24-17(21)22/h9-11H,1-8,18H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)(H4,19,20,23)(H4,21,22,24)/t9-,10-,11-/m0/s1",C(C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N,QAODJPUKWNNNRP-DCAQKATOSA-N,3,-6.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10116877,Lecozotan,483.6,C28H29N5O3,"InChI=1S/C28H29N5O3/c1-21(31-13-15-32(16-14-31)24-5-4-6-25-27(24)36-18-17-35-25)20-33(26-7-2-3-12-30-26)28(34)23-10-8-22(19-29)9-11-23/h2-12,21H,13-18,20H2,1H3/t21-/m1/s1",C[C@H](CN(C1=CC=CC=N1)C(=O)C2=CC=C(C=C2)C#N)N3CCN(CC3)C4=C5C(=CC=C4)OCCO5,NRPQELCNMADTOZ-OAQYLSRUSA-N,8,3.7,4,1,NA,NA,NA,NA,NA,NA,359,91,NA,NA,NA,NA,NA,NA,2,5
10117987,Preladenant,503.6,C25H29N9O3,"InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)",COCCOC1=CC=C(C=C1)N2CCN(CC2)CCN3C4=C(C=N3)C5=NC(=NN5C(=N4)N)C6=CC=CO6,DTYWJKSSUANMHD-UHFFFAOYSA-N,13,1.9,1,1,1,38,NA,7,3,NA,76,76,76,2904,NA,535,229,NA,6,51
10122998,D-Lys-D-Leu-D-Val-D-Phe-D-Phe-D-Ala,723.9,C38H57N7O7,"InChI=1S/C38H57N7O7/c1-23(2)20-29(42-33(46)28(40)18-12-13-19-39)36(49)45-32(24(3)4)37(50)44-31(22-27-16-10-7-11-17-27)35(48)43-30(21-26-14-8-6-9-15-26)34(47)41-25(5)38(51)52/h6-11,14-17,23-25,28-32H,12-13,18-22,39-40H2,1-5H3,(H,41,47)(H,42,46)(H,43,48)(H,44,50)(H,45,49)(H,51,52)/t25-,28-,29-,30-,31-,32-/m1/s1",C[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCCN)N,MHTAOFNATLIOTI-XMPJBLIUSA-N,2,-0.7,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
10123561,"L-Histidine, L-histidyl-L-histidyl-L-histidyl-L-histidyl-L-histidyl-",840.9,C36H44N18O7,"InChI=1S/C36H44N18O7/c37-25(1-19-7-38-13-44-19)31(55)50-26(2-20-8-39-14-45-20)32(56)51-27(3-21-9-40-15-46-21)33(57)52-28(4-22-10-41-16-47-22)34(58)53-29(5-23-11-42-17-48-23)35(59)54-30(36(60)61)6-24-12-43-18-49-24/h7-18,25-30H,1-6,37H2,(H,38,44)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,50,55)(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,60,61)/t25-,26-,27-,28-,29-,30-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O)N,XSYUPRQVAHJETO-WPMUBMLPSA-N,4,-5.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
10125162,"8,8,10,10-Tetramethyl-1-azaspiro[5.5]undecane",209.37,C14H27N,"InChI=1S/C14H27N/c1-12(2)9-13(3,4)11-14(10-12)7-5-6-8-15-14/h15H,5-11H2,1-4H3",CC1(CC(CC2(C1)CCCCN2)(C)C)C,GDSLUJLJBCXFRY-UHFFFAOYSA-N,2,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10127622,Selumetinib,457.7,C17H15BrClFN4O3,"InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)",CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO,CYOHGALHFOKKQC-UHFFFAOYSA-N,13,3.6,1,NA,NA,NA,NA,3,1,NA,59,NA,NA,NA,NA,178,59,NA,3,5
10129764,CID 10129764,1036.3,C53H93N7O13,"InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t36?,37-,38-,39+,40+,41-,42-,46-/m0/s1",CC(C)CCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O,NJGWOFRZMQRKHT-VKBYPPDESA-N,4,8.8,2,NA,NA,NA,NA,2,NA,NA,127,NA,NA,NA,NA,127,NA,NA,2,4
10130037,4-Carboxyperoxybutyric acid,148.11,C5H8O5,"InChI=1S/C5H8O5/c6-4(7)2-1-3-5(8)10-9/h9H,1-3H2,(H,6,7)",C(CC(=O)O)CC(=O)OO,VQAMBJLPYQLDLP-UHFFFAOYSA-N,5,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
10130337,Solriamfetol,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/t9-/m1/s1",C1=CC=C(C=C1)C[C@H](COC(=O)N)N,UCTRAOBQFUDCSR-SECBINFHSA-N,9,0.6,NA,1,NA,2,NA,NA,NA,NA,NA,74,NA,149,NA,NA,NA,NA,2,3
10130534,"5,6-Dimethoxy-1,2-benzisothiazole-3(2H)-one",211.24,C9H9NO3S,"InChI=1S/C9H9NO3S/c1-12-6-3-5-8(4-7(6)13-2)14-10-9(5)11/h3-4H,1-2H3,(H,10,11)",COC1=C(C=C2C(=C1)C(=O)NS2)OC,YUHYVLUZRNDPTM-UHFFFAOYSA-N,4,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10130594,"(7Br,10aR)-2,3,4,7b,8,9,10,10a-Octahydro-1H-cyclopenta[b][1,4]diazepino[6,7,1-hi]indole",214.31,C14H18N2,"InChI=1S/C14H18N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,11,13,15H,2,4,6-9H2/t11-,13-/m1/s1",C1C[C@H]2[C@@H](C1)N3CCNCC4=C3C2=CC=C4,XOSKJKGKWRIMGV-DGCLKSJQSA-N,9,1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
10130754,2-(Phosphonomethyl)pentanedioic acid,226.12,C6H11O7P,"InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(11,12)13/h4H,1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)",C(CC(=O)O)C(CP(=O)(O)O)C(=O)O,ISEYJGQFXSTPMQ-UHFFFAOYSA-N,9,-2.2,2,NA,NA,NA,NA,2,NA,NA,145,NA,NA,NA,NA,145,NA,NA,2,4
10131048,Sofinicline,244.12,C10H11Cl2N3,"InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1",C1[C@H]2CN(C[C@H]2N1)C3=CC(=C(N=C3)Cl)Cl,MBQYQLWSBRANKQ-IMTBSYHQSA-N,10,2,1,NA,NA,4,NA,NA,4,NA,86,NA,NA,344,NA,NA,344,NA,3,9
10131112,"5-Chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole",246.73,C14H15ClN2,"InChI=1S/C14H15ClN2/c1-9-14(10-4-6-16-7-5-10)12-8-11(15)2-3-13(12)17-9/h2-4,8,16-17H,5-7H2,1H3",CC1=C(C2=C(N1)C=CC(=C2)Cl)C3=CCNCC3,BPPGPYJBCVXILI-UHFFFAOYSA-N,8,2.8,2,1,NA,NA,NA,NA,1,NA,166,85,NA,NA,NA,NA,83,NA,3,4
10131290,"1-(6-Bromopyridin-3-yl)-1,4-diazepane",256.14,C10H14BrN3,"InChI=1S/C10H14BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-3,8,12H,1,4-7H2",C1CNCCN(C1)C2=CN=C(C=C2)Br,JRNYLCIPPWHNEJ-UHFFFAOYSA-N,8,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10133297,"4-(6-Iodo-2-imidazo[1,2-a]pyridinyl)-N,N-dimethylaniline",363.2,C15H14IN3,"InChI=1S/C15H14IN3/c1-18(2)13-6-3-11(4-7-13)14-10-19-9-12(16)5-8-15(19)17-14/h3-10H,1-2H3",CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)I,GUJHUHNUHJMRII-UHFFFAOYSA-N,7,4.2,10,NA,NA,NA,NA,NA,NA,NA,841,NA,NA,NA,NA,NA,NA,NA,1,10
10133609,3-Feruloylquinic acid,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O,RAGZUCNPTLULOL-KQJPBSFVSA-N,5,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
10135759,(24R)-24-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1",C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,IOWMKBFJCNLRTC-RNCHBCSGSA-N,9,7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10138988,SIS3 free base,453.5,C28H27N3O3,"InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3/b12-11+",CN1C(=C(C2=C1N=CC=C2)/C=C/C(=O)N3CCC4=CC(=C(C=C4C3)OC)OC)C5=CC=CC=C5,IJYPHMXWKKKHGT-VAWYXSNFSA-N,7,4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
10141893,(2-Iodo-5-nitrophenyl)(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)methanone,503.3,C22H22IN3O3,"InChI=1S/C22H22IN3O3/c1-24-11-5-4-6-16(24)13-25-14-19(17-7-2-3-8-21(17)25)22(27)18-12-15(26(28)29)9-10-20(18)23/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3",CN1CCCCC1CN2C=C(C3=CC=CC=C32)C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])I,ZUHIXXCLLBMBDW-UHFFFAOYSA-N,9,4.7,NA,NA,NA,2,NA,5,NA,NA,NA,NA,NA,142,NA,356,NA,NA,2,7
10146049,Leu-Pro-Phe-Phe-Asp,637.7,C33H43N5O8,"InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)/t23-,24-,25-,26-,27-/m0/s1",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O)N,RALAXQOLLAQGTI-IRGGMKSGSA-N,3,-1.5,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
10150497,"2-(1-((6-Chloroimidazo(2,1-b)(1,3)thiazol-5-yl)sulfonyl)-1H-indol-3-yl)ethylamine",380.9,C15H13ClN4O2S2,"InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2",C1=CC=C2C(=C1)C(=CN2S(=O)(=O)C3=C(N=C4N3C=CS4)Cl)CCN,RYBOXBBYCVOYNO-UHFFFAOYSA-N,8,3.8,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,NA,NA,NA,1,2
10154203,Pluronic P-85,164.2,C7H16O4,"InChI=1S/C7H16O4/c1-7(11-5-3-9)6-10-4-2-8/h7-9H,2-6H2,1H3",CC(COCCO)OCCO,OQNWUUGFAWNUME-UHFFFAOYSA-N,8,-1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,67,NA,NA,67,NA,2,2
10154265,2-(3-Pyridyl)-7-azabicyclo[2.2.1]heptane,174.24,C11H14N2,"InChI=1S/C11H14N2/c1-2-8(7-12-5-1)10-6-9-3-4-11(10)13-9/h1-2,5,7,9-11,13H,3-4,6H2",C1CC2C(CC1N2)C3=CN=CC=C3,GYACOUGJSVTBRX-UHFFFAOYSA-N,8,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10154289,"(E,2S)-N-Methyl-5-pyrimidin-5-ylpent-4-en-2-amine",177.25,C10H15N3,"InChI=1S/C10H15N3/c1-9(11-2)4-3-5-10-6-12-8-13-7-10/h3,5-9,11H,4H2,1-2H3/b5-3+/t9-/m0/s1",C[C@@H](C/C=C/C1=CN=CN=C1)NC,VZNTWLIIJWUCEP-SGRBOOSSSA-N,3,1.1,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,NA,NA,NA,2,3
10154381,Trp-His,341.4,C17H19N5O3,"InChI=1S/C17H19N5O3/c18-13(5-10-7-20-14-4-2-1-3-12(10)14)16(23)22-15(17(24)25)6-11-8-19-9-21-11/h1-4,7-9,13,15,20H,5-6,18H2,(H,19,21)(H,22,23)(H,24,25)/t13-,15-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)N,KBUBZAMBIVEFEI-ZFWWWQNUSA-N,4,-2.6,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
10154392,1-(Phenylsulfonyl)-4-(1-piperazinyl)-1h-indole,341.4,C18H19N3O2S,"InChI=1S/C18H19N3O2S/c22-24(23,15-5-2-1-3-6-15)21-12-9-16-17(7-4-8-18(16)21)20-13-10-19-11-14-20/h1-9,12,19H,10-11,13-14H2",C1CN(CCN1)C2=CC=CC3=C2C=CN3S(=O)(=O)C4=CC=CC=C4,OPAMDWUUNKYGOR-UHFFFAOYSA-N,8,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10157322,Pentanoylcarnitine,246.32,C12H24NO4,"InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1/t10-/m1/s1",CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C,VSNFQQXVMPSASB-SNVBAGLBSA-O,2,1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10158562,1-(2-(1-Adamantyl)ethyl)-1-pentyl-3-(3-(4-pyridyl)propyl)urea,411.6,C26H41N3O,"InChI=1S/C26H41N3O/c1-2-3-4-13-29(25(30)28-10-5-6-21-7-11-27-12-8-21)14-9-26-18-22-15-23(19-26)17-24(16-22)20-26/h7-8,11-12,22-24H,2-6,9-10,13-20H2,1H3,(H,28,30)",CCCCCN(CCC12CC3CC(C1)CC(C3)C2)C(=O)NCCCC4=CC=NC=C4,AIUJHENHBJHHMY-UHFFFAOYSA-N,8,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10159224,Di-myo-inositol phosphate,422.28,C12H23O14P,"InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/t1?,2?,3-,4+,5-,6+,7-,8-,9+,10+,11?,12?",[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O,FIIUDBCIQWHEHT-QHJSIRDLSA-N,2,-7.5,1,NA,1,2,NA,2,NA,NA,86,NA,86,172,NA,172,NA,NA,4,6
10163010,"[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-Dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] hydrogen sulfate",482.7,C27H46O5S,"InChI=1S/C27H46O5S/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(31-24)16-19(32-33(28,29)30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24H,6-16H2,1-5H3,(H,28,29,30)/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)C)O4)C,YMYRIDWOODBUET-ZEQHCUNVSA-N,2,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10166343,Laminin peptide,556.7,C25H44N6O8,"InChI=1S/C25H44N6O8/c1-6-14(4)20(25(39)31-9-7-8-17(31)23(37)28-12-19(34)35)30-24(38)21(15(5)32)29-18(33)11-27-22(36)16(26)10-13(2)3/h13-17,20-21,32H,6-12,26H2,1-5H3,(H,27,36)(H,28,37)(H,29,33)(H,30,38)(H,34,35)/t14-,15+,16-,17-,20-,21-/m0/s1",CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)N,YIYCUMYWGOOSNU-FMZZOXHWSA-N,2,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
10169092,Glucocerebrosides,714,C40H75NO9,"InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34?,35+,36+,37-,38+,40+/m0/s1",CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C/CCCCCCCCC)O)O,HOMYIYLRRDTKAA-BEYQCJBTSA-N,4,9.6,1,NA,NA,2,NA,NA,1,NA,76,NA,NA,153,NA,NA,76,NA,3,4
10171019,"2,6-Di-O-methyl-beta-cyclodextrin",1331.4,C56H98O35,"InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1",COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)OC)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)OC)COC)COC)COC)COC)COC)COC)OC)O,QGKBSGBYSPTPKJ-UZMKXNTCSA-N,6,-7.5,1,1,NA,1,NA,NA,NA,NA,76,76,NA,76,NA,NA,NA,NA,3,3
10171468,Glutamylcysteine,250.27,C8H14N2O5S,"InChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)/t4-,5-/m0/s1",C(CC(=O)O)[C@@H](C(=O)N[C@@H](CS)C(=O)O)N,PABVKUJVLNMOJP-WHFBIAKZSA-N,5,-3.8,5,1,NA,9,NA,8,NA,NA,364,73,NA,655,NA,582,NA,NA,4,23
10171487,2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol,256.32,C14H12N2OS,"InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3",CNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O,ZQAQXZBSGZUUNL-UHFFFAOYSA-N,8,3.9,22,5,NA,2,NA,3,1,1,1732,394,NA,157,NA,236,79,79,6,34
10171586,Glutamylglutamine,275.26,C10H17N3O6,"InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N,MGHKSHCBDXNTHX-WDSKDSINSA-N,5,-5.8,1,NA,1,NA,NA,2,NA,NA,78,NA,78,NA,NA,157,NA,NA,3,4
10171669,"N-Pyridin-3-yl-1,2-dihydrobenzo[e]indole-3-carboxamide",289.3,C18H15N3O,"InChI=1S/C18H15N3O/c22-18(20-14-5-3-10-19-12-14)21-11-9-16-15-6-2-1-4-13(15)7-8-17(16)21/h1-8,10,12H,9,11H2,(H,20,22)",C1CN(C2=C1C3=CC=CC=C3C=C2)C(=O)NC4=CN=CC=C4,NDILPUNFLCEVEH-UHFFFAOYSA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10172943,(2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine,397.5,C24H23N5O,"InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1",CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N,YWTBGJGMTBHQTM-IBGZPJMESA-N,9,3.7,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
10173103,5-Bromo-4-chloro-3-indolyl-alpha-D-galactopyranoside,408.63,C14H15BrClNO6,"InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14+/m1/s1",C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br,OPIFSICVWOWJMJ-YGEXGZRRSA-N,4,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
10173277,Apilimod,418.5,C23H26N6O2,"InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+",CC1=CC(=CC=C1)/C=N/NC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4,HSKAZIJJKRAJAV-KOEQRZSOSA-N,10,3.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
10176084,Tetrahydropyridine,83.13,C5H9N,"InChI=1S/C5H9N/c1-2-4-6-5-3-1/h2,4,6H,1,3,5H2",C1CC=CNC1,VSWICNJIUPRZIK-UHFFFAOYSA-N,5,1.2,1,NA,NA,7,NA,4,10,NA,73,NA,NA,513,NA,293,732,NA,4,22
10176265,N-Acetylcysteine amide,162.21,C5H10N2O2S,"InChI=1S/C5H10N2O2S/c1-3(8)7-4(2-10)5(6)9/h4,10H,2H2,1H3,(H2,6,9)(H,7,8)/t4-/m0/s1",CC(=O)N[C@@H](CS)C(=O)N,UJCHIZDEQZMODR-BYPYZUCNSA-N,6,-0.3,5,2,NA,5,NA,10,NA,NA,367,147,NA,367,NA,733,NA,NA,4,22
10176277,Noradrenochrome,165.15,C8H7NO3,"InChI=1S/C8H7NO3/c10-6-1-4-5(2-7(6)11)9-3-8(4)12/h1,8,12H,2-3H2",C1C(C2=CC(=O)C(=O)CC2=N1)O,PTQNKGWWIYGAAE-UHFFFAOYSA-N,5,-1.6,1,NA,NA,3,NA,1,NA,NA,87,NA,NA,260,NA,87,NA,NA,3,5
10176401,"2,8-Dimethyl-1-oxa-8-azaspiro[4.5]decan-3-one",183.25,C10H17NO2,"InChI=1S/C10H17NO2/c1-8-9(12)7-10(13-8)3-5-11(2)6-4-10/h8H,3-7H2,1-2H3",CC1C(=O)CC2(O1)CCN(CC2)C,OODDNJQTVFMGCF-UHFFFAOYSA-N,6,0.4,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
10176415,"2,8-Dimethyl-1-thia-3,8-diazaspiro[4.5]dec-2-ene",184.3,C9H16N2S,"InChI=1S/C9H16N2S/c1-8-10-7-9(12-8)3-5-11(2)6-4-9/h3-7H2,1-2H3",CC1=NCC2(S1)CCN(CC2)C,VGGGBQVTSUMURJ-UHFFFAOYSA-N,6,0.7,11,NA,NA,1,NA,NA,NA,NA,910,NA,NA,83,NA,NA,NA,NA,2,12
10176589,Dimethylarginine,202.25,C8H18N4O2,"InChI=1S/C8H18N4O2/c1-12(2)6(7(13)14)4-3-5-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H4,9,10,11)/t6-/m0/s1",CN(C)[C@@H](CCCN=C(N)N)C(=O)O,NWGZOALPWZDXNG-LURJTMIESA-N,4,-3.2,12,3,NA,NA,NA,9,NA,NA,677,169,NA,NA,NA,508,NA,NA,3,24
10176661,Dimethylmethoxy chromanol,208.25,C12H16O3,"InChI=1S/C12H16O3/c1-12(2)5-4-8-6-9(13)11(14-3)7-10(8)15-12/h6-7,13H,4-5H2,1-3H3",CC1(CCC2=CC(=C(C=C2O1)OC)O)C,JXPHIHWXMBYJAU-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
10176670,(R)-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]heptane,208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8?,9-,10?/m1/s1",C1CC2[C@H](CC1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-HWOCKDDLSA-N,8,2.2,42,9,NA,19,NA,23,2,5,2689,576,NA,1216,NA,1473,128,320,6,100
10176994,"3-[[(3R)-1-Azabicyclo[2.2.2]octan-3-yl]oxy]-1,2-oxazole",194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-4-12-5-2-8(1)9(7-12)14-10-3-6-13-11-10/h3,6,8-9H,1-2,4-5,7H2/t9-/m0/s1",C1CN2CCC1[C@H](C2)OC3=NOC=C3,FBHYIUWJDHHCCJ-VIFPVBQESA-N,5,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10177048,4-O-Feruloyl-D-quinic acid,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)OC2[C@@H](CC(C[C@H]2O)(C(=O)O)O)O)O,VTMFDSJJVNQXLT-XQCMRRNBSA-N,6,-0.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
10178704,"7-{[2-(4-Phenyl-piperazin-1-yl)ethyl]propylamino}-5,6,7,8-tetrahydronaphthalen-2-ol",393.6,C25H35N3O,"InChI=1S/C25H35N3O/c1-2-12-27(24-10-8-21-9-11-25(29)20-22(21)19-24)16-13-26-14-17-28(18-15-26)23-6-4-3-5-7-23/h3-7,9,11,20,24,29H,2,8,10,12-19H2,1H3",CCCN(CCN1CCN(CC1)C2=CC=CC=C2)C3CCC4=C(C3)C=C(C=C4)O,POVCSYONXDMZKL-UHFFFAOYSA-N,7,4.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
10182969,Apixaban,459.5,C25H25N5O4,"InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)",COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N,QNZCBYKSOIHPEH-UHFFFAOYSA-N,16,2.2,6,17,NA,1,NA,2,NA,NA,288,815,NA,48,NA,96,NA,NA,4,26
10184360,"1-Bromo-2,5-bis(3-carboxy-4-hydroxystyryl)benzene",481.3,C24H17BrO6,"InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+",C1=CC(=C(C=C1/C=C/C2=CC(=C(C=C2)O)C(=O)O)Br)/C=C/C3=CC(=C(C=C3)O)C(=O)O,ZVECSLHUCRIBDY-WMWQKROPSA-N,8,6.6,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
10184653,Afatinib,485.9,C24H25ClFN5O3,"InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1",CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4,ULXXDDBFHOBEHA-CWDCEQMOSA-N,14,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,53,NA,NA,1,1
10188804,Leu-Val-Phe-Phe-Ala,595.7,C32H45N5O6,"InChI=1S/C32H45N5O6/c1-19(2)16-24(33)28(38)37-27(20(3)4)31(41)36-26(18-23-14-10-7-11-15-23)30(40)35-25(17-22-12-8-6-9-13-22)29(39)34-21(5)32(42)43/h6-15,19-21,24-27H,16-18,33H2,1-5H3,(H,34,39)(H,35,40)(H,36,41)(H,37,38)(H,42,43)/t21-,24-,25-,26-,27-/m0/s1",C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N,YJIBLBMPEUNXHD-SJSXQSQASA-N,1,-0.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10192607,"1-Ethenyl-3,3,5,5-tetramethyl-cyclohexylamine",181.32,C12H23N,"InChI=1S/C12H23N/c1-6-12(13)8-10(2,3)7-11(4,5)9-12/h6H,1,7-9,13H2,2-5H3",CC1(CC(CC(C1)(C=C)N)(C)C)C,HVWBACJAKNNVNU-UHFFFAOYSA-N,2,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10192961,Chembl4228983,281.35,C17H19N3O,"InChI=1S/C17H19N3O/c21-17(19-16-11-20-8-5-12(16)6-9-20)14-3-4-15-13(10-14)2-1-7-18-15/h1-4,7,10,12,16H,5-6,8-9,11H2,(H,19,21)/t16-/m0/s1",C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)N=CC=C4,NXZABBDOBVXZPT-INIZCTEOSA-N,6,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10197612,Oxadiazole,70.05,C2H2N2O,InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H,C1=CON=N1,WCPAKWJPBJAGKN-UHFFFAOYSA-N,6,-0.2,12,NA,NA,4,NA,4,NA,NA,767,NA,NA,256,NA,256,NA,NA,3,20
10197646,5-Cyanopyrimidine,105.1,C5H3N3,InChI=1S/C5H3N3/c6-1-5-2-7-4-8-3-5/h2-4H,C1=C(C=NC=N1)C#N,XVIAPHVAGFEFFN-UHFFFAOYSA-N,6,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10197919,n-Ethylglutamic acid,175.18,C7H13NO4,"InChI=1S/C7H13NO4/c1-2-8-5(7(11)12)3-4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1",CCN[C@@H](CCC(=O)O)C(=O)O,BIAZEQPYCCADLD-YFKPBYRVSA-N,2,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10197984,"(1R,4R,5S,6R)-4-Amino-2-oxabicyclo[3.1.0]hexane-4,6-dicarboxylic acid",187.15,C7H9NO5,"InChI=1S/C7H9NO5/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1",C1[C@]([C@@H]2[C@H]([C@@H]2O1)C(=O)O)(C(=O)O)N,YASVRZWVUGJELU-MDASVERJSA-N,8,-4.3,6,NA,7,8,NA,17,4,NA,394,NA,460,526,NA,1118,263,NA,5,42
10198171,2-(3-Mercaptopropyl)pentanedioic acid,206.26,C8H14O4S,"InChI=1S/C8H14O4S/c9-7(10)4-3-6(8(11)12)2-1-5-13/h6,13H,1-5H2,(H,9,10)(H,11,12)",C(CC(CCC(=O)O)C(=O)O)CS,FNLNSQHJKVQCBP-UHFFFAOYSA-N,8,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10198397,"5-(4-Hydroxybenzyl)thiazolidine-2,4-dione",223.25,C10H9NO3S,"InChI=1S/C10H9NO3S/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-4,8,12H,5H2,(H,11,13,14)",C1=CC(=CC=C1CC2C(=O)NC(=O)S2)O,NKOHRVBBQISBSB-UHFFFAOYSA-N,8,1.7,NA,1,NA,7,NA,2,NA,NA,NA,67,NA,471,NA,135,NA,NA,3,10
10198648,Balenine,240.26,C10H16N4O3,"InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1",CN1C=C(N=C1)C[C@@H](C(=O)O)NC(=O)CCN,SLRNWACWRVGMKD-QMMMGPOBSA-N,5,-4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10198719,"2-Propylthiazolo[4,5-c]quinolin-4-amine",243.33,C13H13N3S,"InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)",CCCC1=NC2=C(S1)C3=CC=CC=C3N=C2N,NFYMGJSUKCDVJR-UHFFFAOYSA-N,7,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10199122,2-[(3-Chlorophenyl)amino]phenylacetic acid,261.7,C14H12ClNO2,"InChI=1S/C14H12ClNO2/c15-11-5-3-6-12(9-11)16-13-7-2-1-4-10(13)8-14(17)18/h1-7,9,16H,8H2,(H,17,18)",C1=CC=C(C(=C1)CC(=O)O)NC2=CC(=CC=C2)Cl,ZTFVCZLJMNRVHT-UHFFFAOYSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10199993,"(5Z,8Z,11Z,14Z)-N-(3-Furanylmethyl)-5,8,11,14-eicosatetraenamide",383.6,C25H37NO2,"InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)26-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3,(H,26,27)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCC1=COC=C1,FZNNBSHTNRBBBD-DOFZRALJSA-N,8,6.6,NA,NA,1,2,NA,1,NA,NA,NA,NA,81,161,NA,81,NA,NA,3,4
10200390,BAY-61-3606 free base,390.4,C20H18N6O3,"InChI=1S/C20H18N6O3/c1-28-15-6-5-12(10-16(15)29-2)14-11-17-22-8-9-26(17)20(24-14)25-19-13(18(21)27)4-3-7-23-19/h3-11H,1-2H3,(H2,21,27)(H,23,24,25)",COC1=C(C=C(C=C1)C2=CC3=NC=CN3C(=N2)NC4=C(C=CC=N4)C(=O)N)OC,JWQOJVOKBAAAAR-UHFFFAOYSA-N,7,3.3,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
10200813,Radiprodil,397.4,C21H20FN3O4,"InChI=1S/C21H20FN3O4/c22-15-3-1-13(2-4-15)11-14-7-9-25(10-8-14)20(27)19(26)23-16-5-6-17-18(12-16)29-21(28)24-17/h1-6,12,14H,7-11H2,(H,23,26)(H,24,28)",C1CN(CCC1CC2=CC=C(C=C2)F)C(=O)C(=O)NC3=CC4=C(C=C3)NC(=O)O4,GKGRZLGAQZPEHO-UHFFFAOYSA-N,9,3,2,NA,NA,3,NA,NA,NA,NA,171,NA,NA,256,NA,NA,NA,NA,2,5
10202564,"N-(3-(2-Dimethylaminoethyl)-1H-indol-5-yl)-6-chloroimidazo(2,1-b)thiazole-5-sulfonamide",423.9,C17H18ClN5O2S2,"InChI=1S/C17H18ClN5O2S2/c1-22(2)6-5-11-10-19-14-4-3-12(9-13(11)14)21-27(24,25)16-15(18)20-17-23(16)7-8-26-17/h3-4,7-10,19,21H,5-6H2,1-2H3",CN(C)CCC1=CNC2=C1C=C(C=C2)NS(=O)(=O)C3=C(N=C4N3C=CS4)Cl,RZAXUKVIIWUIOM-UHFFFAOYSA-N,7,4.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10202734,Sargahydroquinoic acid,426.6,C27H38O4,"InChI=1S/C27H38O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18,28-29H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14-",CC1=CC(=CC(=C1O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/CCC=C(C)C)\\C(=O)O)O,ASCPFLQSHKBTRD-FWXQPYBBSA-N,7,7.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10210160,"n,n-Bis(1,3-benzodioxol-5-ylmethyl)-1-butyl-2,4-diphenyl-1h-imidazole-5-methanamine",573.7,C36H35N3O4,"InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3",CCCCN1C(=C(N=C1C2=CC=CC=C2)C3=CC=CC=C3)CN(CC4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7,ITACCRHKSPSKKL-UHFFFAOYSA-N,7,7,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
10212249,"2,2'-(4,4'-(4,4'-Methylenebis(2-chloro-4,1-phenylene))bis(azanediyl)bis(oxomethylene)bis(azanediyl)bis(4,1-phenylene))bis(oxy)bis(2-Methylpropanoic acid)",709.6,C35H34Cl2N4O8,"InChI=1S/C35H34Cl2N4O8/c1-34(2,30(42)43)48-24-11-7-22(8-12-24)38-32(46)40-28-15-5-20(18-26(28)36)17-21-6-16-29(27(37)19-21)41-33(47)39-23-9-13-25(14-10-23)49-35(3,4)31(44)45/h5-16,18-19H,17H2,1-4H3,(H,42,43)(H,44,45)(H2,38,40,46)(H2,39,41,47)",CC(C)(C(=O)O)OC1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)NC4=CC=C(C=C4)OC(C)(C)C(=O)O)Cl)Cl,WJDMCXSGUCNRPZ-UHFFFAOYSA-N,5,6.5,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,NA,NA,NA,1,2
10219539,(R)-1-(3-Methoxyphenyl)ethanol,152.19,C9H12O2,"InChI=1S/C9H12O2/c1-7(10)8-4-3-5-9(6-8)11-2/h3-7,10H,1-2H3/t7-/m1/s1",C[C@H](C1=CC(=CC=C1)OC)O,ZUBPFBWAXNCEOG-SSDOTTSWSA-N,6,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10219652,1-(3-Aminopropyl)-1-propyl-3-oxotriazane-2-ol anion,175.21,C6H15N4O2,"InChI=1S/C6H15N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h2-7H2,1H3/q-1",CCCN(CCCN)N(N=O)[O-],LHCXHDQPKHYQPB-UHFFFAOYSA-N,0,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10219902,Desthienylethyl rotigotine,205.3,C13H19NO,"InChI=1S/C13H19NO/c1-2-8-14-11-6-7-12-10(9-11)4-3-5-13(12)15/h3-5,11,14-15H,2,6-9H2,1H3/t11-/m0/s1",CCCN[C@H]1CCC2=C(C1)C=CC=C2O,VCYPZWCFSAHTQT-NSHDSACASA-N,5,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10220076,s-Ethyl-l-thiocitrulline,219.31,C8H17N3O2S,"InChI=1S/C8H17N3O2S/c1-2-14-8(10)11-5-3-4-6(9)7(12)13/h6H,2-5,9H2,1H3,(H2,10,11)(H,12,13)/t6-/m0/s1",CCSC(=NCCC[C@@H](C(=O)O)N)N,VVWWTGBEFOMQTM-LURJTMIESA-N,5,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10220170,4-[Benzo(b)thiophen-2-yl]phenol,226.3,C14H10OS,"InChI=1S/C14H10OS/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,15H",C1=CC=C2C(=C1)C=C(S2)C3=CC=C(C=C3)O,BTHAMNJTBJFIQX-UHFFFAOYSA-N,7,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10220256,Dihydrokawain,232.27,C14H16O3,"InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1",COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2,VOOYTQRREPYRIW-LBPRGKRZSA-N,9,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
10220302,n-Propanoyl mannosamine,235.23,C9H17NO6,"InChI=1S/C9H17NO6/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4-,6+,7-,8-,9?/m1/s1",CCC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O,RTEOJYOKWPEKKN-TVCQNHEDSA-N,2,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
10220323,"Spiro(imidazo(1,2-a)pyridine-3(2H),2'-(2H)inden)-2-one, 1',3'-dihydro-",236.27,C15H12N2O,"InChI=1S/C15H12N2O/c18-14-15(17-8-4-3-7-13(17)16-14)9-11-5-1-2-6-12(11)10-15/h1-8H,9-10H2",C1C2=CC=CC=C2CC13C(=O)N=C4N3C=CC=C4,QZWYXEBIQWJXAR-UHFFFAOYSA-N,6,1.9,8,1,NA,NA,NA,1,NA,NA,568,71,NA,NA,NA,71,NA,NA,3,10
10220452,"2-[(4,7-Dimethyl-1,2-benzoxazol-3-yl)oxy]ethanamine",206.24,C11H14N2O2,"InChI=1S/C11H14N2O2/c1-7-3-4-8(2)10-9(7)11(13-15-10)14-6-5-12/h3-4H,5-6,12H2,1-2H3",CC1=C2C(=C(C=C1)C)ON=C2OCCN,ZTMODTQBGMQMDL-UHFFFAOYSA-N,2,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10220503,Tasimelteon,245.32,C15H19NO2,"InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1",CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2,PTOIAAWZLUQTIO-GXFFZTMASA-N,13,2.2,2,NA,NA,2,NA,4,1,NA,147,NA,NA,147,NA,294,74,NA,4,9
10221222,"5,5'-(1E)-1,2-Ethenediylbis-1,2,3-benzenetriol",276.24,C14H12O6,"InChI=1S/C14H12O6/c15-9-3-7(4-10(16)13(9)19)1-2-8-5-11(17)14(20)12(18)6-8/h1-6,15-20H/b2-1+",C1=C(C=C(C(=C1O)O)O)/C=C/C2=CC(=C(C(=C2)O)O)O,ZUIXFZJBOJTTET-OWOJBTEDSA-N,6,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
10221313,"7-Methyl-3-(1-phenylethyl)-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene",279.34,C16H17N5,"InChI=1S/C16H17N5/c1-11-14-8-9-20(12(2)13-6-4-3-5-7-13)15(14)21-16(19-11)17-10-18-21/h3-7,10,12H,8-9H2,1-2H3",CC1=NC2=NC=NN2C3=C1CCN3C(C)C4=CC=CC=C4,KLHJCRXZKQLXFF-UHFFFAOYSA-N,5,2.9,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10221470,"(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14+,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-CMDXXVQNSA-N,12,2.5,4,NA,2,1,NA,7,NA,NA,219,NA,109,55,NA,383,NA,NA,4,14
10222761,2-[[4-[(4-Nitrophenyl)methoxy]phenyl]methyl]-4-thiazolidinecarboxylic acid ethyl ester,402.5,C20H22N2O5S,"InChI=1S/C20H22N2O5S/c1-2-26-20(23)18-13-28-19(21-18)11-14-5-9-17(10-6-14)27-12-15-3-7-16(8-4-15)22(24)25/h3-10,18-19,21H,2,11-13H2,1H3",CCOC(=O)C1CSC(N1)CC2=CC=C(C=C2)OCC3=CC=C(C=C3)[N+](=O)[O-],ZVYIJXLMBWCGHP-UHFFFAOYSA-N,6,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
10223146,Pyrazolopyridine analog,408.3,C17H19Cl2N7O,"InChI=1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)",CC1=NN(C2=C1C(=CC(=N2)NNC(=O)NC3=CC(=NC(=C3)Cl)Cl)C(C)C)C,RNSLRQNDXRSASX-UHFFFAOYSA-N,9,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
10229498,"Benzenesulfonamide, 2,4-dichloro-N-(3,5-dichloro-4-(3-quinolinyloxy)phenyl)-",514.2,C21H12Cl4N2O3S,"InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H",C1=CC=C2C(=C1)C=C(C=N2)OC3=C(C=C(C=C3Cl)NS(=O)(=O)C4=C(C=C(C=C4)Cl)Cl)Cl,NMRWDFUZLLQSBN-UHFFFAOYSA-N,11,6.8,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
10231401,"1-(3-Azabicyclo[2.2.2]octan-3-yl)-2-[2-(3,5-dimethylphenyl)-3-[(2S)-1-(2-pyridin-4-ylethylamino)propan-2-yl]-1H-indol-5-yl]-2-methylpropan-1-one",562.8,C37H46N4O,"InChI=1S/C37H46N4O/c1-24-18-25(2)20-29(19-24)35-34(26(3)22-39-17-14-27-12-15-38-16-13-27)32-21-30(8-11-33(32)40-35)37(4,5)36(42)41-23-28-6-9-31(41)10-7-28/h8,11-13,15-16,18-21,26,28,31,39-40H,6-7,9-10,14,17,22-23H2,1-5H3/t26-,28?,31?/m1/s1",CC1=CC(=CC(=C1)C2=C(C3=C(N2)C=CC(=C3)C(C)(C)C(=O)N4CC5CCC4CC5)[C@H](C)CNCCC6=CC=NC=C6)C,GGVFLXSCFPVLMS-WPCLDFDBSA-N,8,7.1,NA,2,NA,NA,NA,1,NA,NA,NA,157,NA,NA,NA,79,NA,NA,2,3
10232023,"(3As,3abeta,6abeta)-N-[6-(2,5-Dioxo-3-sulfopyrrolidine-1-yloxycarbonyl)-3,4-dithiahexane-1-yl]-hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4alpha-pentanamide",584.7,C19H28N4O9S4,"InChI=1S/C19H28N4O9S4/c24-14(4-2-1-3-12-17-11(10-33-12)21-19(28)22-17)20-6-8-35-34-7-5-16(26)32-23-15(25)9-13(18(23)27)36(29,30)31/h11-13,17H,1-10H2,(H,20,24)(H2,21,22,28)(H,29,30,31)/t11-,12-,13?,17-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCSSCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)NC(=O)N2,BFGIDNJHOWVNBU-XPXMTEPHSA-N,1,-0.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
10232703,Ser-Leu-Ile-Gly-Lys-Val,615.8,C28H53N7O8,"InChI=1S/C28H53N7O8/c1-7-17(6)23(35-26(40)20(12-15(2)3)33-24(38)18(30)14-36)27(41)31-13-21(37)32-19(10-8-9-11-29)25(39)34-22(16(4)5)28(42)43/h15-20,22-23,36H,7-14,29-30H2,1-6H3,(H,31,41)(H,32,37)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t17-,18-,19-,20-,22-,23-/m0/s1",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N,NTQVODZUQIATFS-WAUHAFJUSA-N,5,-2.4,2,2,NA,2,NA,8,NA,1,120,120,NA,120,NA,481,NA,60,5,15
10234210,Suc-Leu-Leu-Val-Tyr-AMC,763.9,C40H53N5O10,"InChI=1S/C40H53N5O10/c1-21(2)16-29(42-33(47)14-15-34(48)49)38(52)43-30(17-22(3)4)39(53)45-36(23(5)6)40(54)44-31(19-25-8-11-27(46)12-9-25)37(51)41-26-10-13-28-24(7)18-35(50)55-32(28)20-26/h8-13,18,20-23,29-31,36,46H,14-17,19H2,1-7H3,(H,41,51)(H,42,47)(H,43,52)(H,44,54)(H,45,53)(H,48,49)/t29-,30-,31-,36-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O,UVFAEQZFLBGVRM-MSMWPWNWSA-N,5,4.3,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
10236037,Imagabalin,173.25,C9H19NO2,"InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1",CCC[C@@H](C)C[C@@H](CC(=O)O)N,JXEHXYFSIOYTAH-SFYZADRCSA-N,6,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10236101,Diethylaminocoumarin,217.26,C13H15NO2,"InChI=1S/C13H15NO2/c1-3-14(4-2)11-9-10-7-5-6-8-12(10)16-13(11)15/h5-9H,3-4H2,1-2H3",CCN(CC)C1=CC2=CC=CC=C2OC1=O,SMBSZJBWYCGCJP-UHFFFAOYSA-N,2,3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
10236758,"1-[3-(4-Butylpiperidino)propyl]-3,4-dihydroquinoline-2(1H)-one",328.5,C21H32N2O,"InChI=1S/C21H32N2O/c1-2-3-7-18-12-16-22(17-13-18)14-6-15-23-20-9-5-4-8-19(20)10-11-21(23)24/h4-5,8-9,18H,2-3,6-7,10-17H2,1H3",CCCCC1CCN(CC1)CCCN2C(=O)CCC3=CC=CC=C32,PHMGZAICAOYEAF-UHFFFAOYSA-N,8,4.6,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10241442,2-Fluoro-A-85380,182.19,C9H11FN2O,"InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1",C1CN[C@@H]1COC2=C(N=CC=C2)F,GVOOYVOZPRROMP-ZETCQYMHSA-N,8,1,3,2,NA,1,NA,4,NA,NA,249,166,NA,83,NA,333,NA,NA,4,10
10243126,"7-Hydroxy-4-[2-(propylamino)ethyl]-1,3-dihydroindol-2-one",234.29,C13H18N2O2,"InChI=1S/C13H18N2O2/c1-2-6-14-7-5-9-3-4-11(16)13-10(9)8-12(17)15-13/h3-4,14,16H,2,5-8H2,1H3,(H,15,17)",CCCNCCC1=C2CC(=O)NC2=C(C=C1)O,PJNVFEVOELSCIS-UHFFFAOYSA-N,2,1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10243361,Homocarnosine,240.26,C10H16N4O3,"InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCCN,CCLQKVKJOGVQLU-QMMMGPOBSA-N,8,-3.6,7,3,8,10,NA,12,2,NA,471,202,538,673,NA,808,135,NA,6,42
10244995,6-(2-Fluoroethoxy)-2-(2-(4-methylaminophenil)ethenyl)benzoxazole,312.3,C18H17FN2O2,"InChI=1S/C18H17FN2O2/c1-20-14-5-2-13(3-6-14)4-9-18-21-16-8-7-15(22-11-10-19)12-17(16)23-18/h2-9,12,20H,10-11H2,1H3/b9-4+",CNC1=CC=C(C=C1)/C=C/C2=NC3=C(O2)C=C(C=C3)OCCF,FJCPWUDGNYOGQR-RUDMXATFSA-N,5,4.4,3,1,NA,NA,NA,NA,NA,NA,273,91,NA,NA,NA,NA,NA,NA,2,4
10245003,1beta-Hydroxycryptotanshinone,312.4,C19H20O4,"InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3/t9-,12+/m0/s1",C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C3[C@@H](CCC4(C)C)O,GEWNOYPIMWDSBC-JOYOIKCWSA-N,4,2.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10245246,Helioscopinolide A,316.4,C20H28O3,"InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1",CC1=C2C=C3CC[C@H]4[C@]([C@@H]3C[C@H]2OC1=O)(CC[C@H](C4(C)C)O)C,KZIADLALQLRZIQ-RXFYRGCNSA-N,7,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10246505,Licoflavone C,338.4,C20H18O5,"InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C,MEHHCBRCXIDGKZ-UHFFFAOYSA-N,8,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10246762,Sembragiline,342.4,C19H19FN2O3,"InChI=1S/C19H19FN2O3/c1-13(23)21-16-10-19(24)22(11-16)17-5-7-18(8-6-17)25-12-14-3-2-4-15(20)9-14/h2-9,16H,10-12H2,1H3,(H,21,23)/t16-/m0/s1",CC(=O)N[C@H]1CC(=O)N(C1)C2=CC=C(C=C2)OCC3=CC(=CC=C3)F,VMAVCCUQTALHOB-INIZCTEOSA-N,8,1.9,3,1,NA,1,NA,1,NA,NA,273,91,NA,91,NA,91,NA,NA,4,6
10246831,"n-Methyl-4,5-dianilinophthalimide",343.4,C21H17N3O2,"InChI=1S/C21H17N3O2/c1-24-20(25)16-12-18(22-14-8-4-2-5-9-14)19(13-17(16)21(24)26)23-15-10-6-3-7-11-15/h2-13,22-23H,1H3",CN1C(=O)C2=CC(=C(C=C2C1=O)NC3=CC=CC=C3)NC4=CC=CC=C4,TVXMUKJNBYIOBU-UHFFFAOYSA-N,5,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10248188,Phelligridin C,364.3,C20H12O7,"InChI=1S/C20H12O7/c21-11-4-1-10(2-5-11)3-6-12-7-17-18(20(25)26-12)13-8-15(22)16(23)9-14(13)19(24)27-17/h1-9,21-23H/b6-3+",C1=CC(=CC=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O,PHNDPMPVQSECSJ-ZZXKWVIFSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10249057,"(2R,4S,6S,7S,9Z,12S)-6,7,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione",378.4,C19H22O8,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15-,17+,18+/m0/s1",C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C[C@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,SSNQAUBBJYCSMY-OBWQHEJESA-N,4,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
10251042,Iomazenil,411.19,C15H14IN3O3,"InChI=1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3",CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C,FRIZVHMAECRUBR-UHFFFAOYSA-N,9,1.5,11,6,1,4,1,7,1,NA,728,397,66,265,66,463,66,NA,7,31
10252378,"(1R,2R,5R,10R,14R,16R,17S,18R,21S)-13-(Hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol",434.6,C25H38O6,"InChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1",CC(C)C1=C2[C@H]3CC=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@H](O4)[C@H]([C@@H](CO5)O)O)CO,DMPGFSQMXITJPT-ZCKYJUNOSA-N,4,1.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10252438,"4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide",435.6,C27H37N3O2,"InChI=1S/C27H37N3O2/c1-6-16-29-18-21(5)30(19-20(29)4)26(24-10-9-11-25(31)17-24)22-12-14-23(15-13-22)27(32)28(7-2)8-3/h6,9-15,17,20-21,26,31H,1,7-8,16,18-19H2,2-5H3/t20-,21+,26-/m0/s1",CCN(CC)C(=O)C1=CC=C(C=C1)[C@@H](C2=CC(=CC=C2)O)N3C[C@@H](N(C[C@H]3C)CC=C)C,LBLDMHBSVIVJPM-UZINWLIJSA-N,8,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10253568,"D:C-Friedoolean-8-en-29-oic acid, 3-hydroxy-, (3beta,20beta)-; D:C-Friedoolean-8-en-29-oic acid, 3beta-hydroxy-",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22?,23?,26-,27-,28-,29-,30+/m1/s1",C[C@]12CC[C@@](CC1[C@@]3(CCC4=C([C@]3(CC2)C)CCC5[C@@]4(CCC(C5(C)C)O)C)C)(C)C(=O)O,BHVJSLPLFOAMEV-VHRPJRITSA-N,3,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10253763,Z-Vll-cho,461.6,C25H39N3O5,"InChI=1S/C25H39N3O5/c1-16(2)12-20(14-29)26-23(30)21(13-17(3)4)27-24(31)22(18(5)6)28-25(32)33-15-19-10-8-7-9-11-19/h7-11,14,16-18,20-22H,12-13,15H2,1-6H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1",CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,YHUAFMGVVANYBT-FKBYEOEOSA-N,7,4.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
10254700,"2-Hydroxymethyl-5-[6-(3-iodo-benzylamino)-purin-9-yl]-tetrahydro-furan-3,4-diol",483.3,C17H18IN5O4,"InChI=1S/C17H18IN5O4/c18-10-3-1-2-9(4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1",C1=CC(=CC(=C1)I)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,TWLWIJNPUVZDOB-LSCFUAHRSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
10255275,Arisugacin A,496.5,C28H32O8,"InChI=1S/C28H32O8/c1-24(2)10-9-22(29)26(4)27(24,31)12-11-25(3)28(26,32)15-17-20(36-25)14-19(35-23(17)30)16-7-8-18(33-5)21(13-16)34-6/h7-10,13-14,31-32H,11-12,15H2,1-6H3/t25-,26+,27-,28-/m1/s1",C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C=C5)OC)OC)O)(C(=O)C=CC3(C)C)C)O,MIHBCQWIBJDVPX-JUDWXZBOSA-N,7,2.8,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10256042,8-(3-Methoxystyryl)-7-methyl-1-propargyl-3-[3-(phosphonooxy)propyl]xanthine,474.4,C21H23N4O7P,"InChI=1S/C21H23N4O7P/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3/h1,5,7-10,14H,6,11-13H2,2-3H3,(H2,28,29,30)/b10-9+",CN1C(=NC2=C1C(=O)N(C(=O)N2CCCOP(=O)(O)O)CC#C)/C=C/C3=CC(=CC=C3)OC,DUCGTTGSVYZHJS-MDZDMXLPSA-N,,0.5,3,NA,2,16,5,2,12,NA,222,NA,148,1183,370,148,887,NA,6,40
10256668,(13Z)-beta-Carotene,536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21+,34-22+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C)\\C=C\\C=C(/C)\\C=C\\C2=C(CCCC2(C)C)C)/C)/C,OENHQHLEOONYIE-MZMZTKINSA-N,5,13.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10258386,"[(2R,3R,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4-/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C\\C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-FSIAKBNXSA-N,4,-0.5,9,NA,NA,2,NA,9,NA,NA,579,NA,NA,129,NA,579,NA,NA,3,20
10259348,"4-[(2E)-2-[(2E)-2-[2-Chloro-3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid",728.4,C38H48ClN2O6S2,"InChI=1S/C38H47ClN2O6S2/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47)/p+1",CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\\C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)/CCC3)Cl)CCCCS(=O)(=O)O)C,HDEMJFRQENFOCB-UHFFFAOYSA-O,1,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10262369,(1-Phenylpentan-2-yl)(propyl)amine,205.34,C14H23N,"InChI=1S/C14H23N/c1-3-8-14(15-11-4-2)12-13-9-6-5-7-10-13/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3",CCCC(CC1=CC=CC=C1)NCCC,PBENSVGEGPJNFJ-UHFFFAOYSA-N,5,4,2,NA,NA,2,NA,NA,1,NA,182,NA,NA,182,NA,NA,91,NA,3,5
10263487,Unii-66B7UY5K7I,235.33,C13H21N3O,"InChI=1S/C13H21N3O/c1-3-6-16-8-12(17-9-10(16)2)11-4-5-13(14)15-7-11/h4-5,7,10,12H,3,6,8-9H2,1-2H3,(H2,14,15)/t10-,12-/m0/s1",CCCN1C[C@H](OC[C@@H]1C)C2=CN=C(C=C2)N,DFTCYTDJDXZFSK-JQWIXIFHSA-N,6,1.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,1,2
10265873,2C-B-Fly,284.15,C12H14BrNO2,"InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2",C1COC2=C(C3=C(C(=C21)CCN)OCC3)Br,YZDFADGMVOSVIX-UHFFFAOYSA-N,10,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
10270096,"N-(1,4-Dihydroxy-4-phenylbutan-2-yl)dodecanamide",363.5,C22H37NO3,"InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)",CCCCCCCCCCCC(=O)NC(CC(C1=CC=CC=C1)O)CO,YCAKBKAOFSILDC-UHFFFAOYSA-N,2,5.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10270591,"(4-Iodophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate",372.2,C14H17IN2O2,"InChI=1S/C14H17IN2O2/c15-11-1-3-13(4-2-11)19-14(18)17-10-9-16-7-5-12(17)6-8-16/h1-4,12H,5-10H2",C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)I,RGTPVSSXAWPPLV-UHFFFAOYSA-N,2,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10270986,"1a,2,3,8,9,15b-Hexahydro-3,4,12-trihydroxy-9-methyl-14-methoxy-11H-oxireno[k][2]benzoxacyclotetradecin-5,11(4H)-dione",378.4,C19H22O8,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-",CC1C/C=C\\C(=O)C(C(CC2C(O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,SSNQAUBBJYCSMY-HYXAFXHYSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
10273502,Glu-Asp-Arg,418.4,C15H26N6O8,"InChI=1S/C15H26N6O8/c16-7(3-4-10(22)23)12(26)21-9(6-11(24)25)13(27)20-8(14(28)29)2-1-5-19-15(17)18/h7-9H,1-6,16H2,(H,20,27)(H,21,26)(H,22,23)(H,24,25)(H,28,29)(H4,17,18,19)/t7-,8-,9-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N)CN=C(N)N,QPRZKNOOOBWXSU-CIUDSAMLSA-N,4,-6.1,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,NA,NA,NA,2,2
10280735,Edoxaban,548.1,C24H30ClN7O4S,"InChI=1S/C24H30ClN7O4S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1",CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C,HGVDHZBSSITLCT-JLJPHGGASA-N,15,1.4,3,5,NA,2,NA,NA,NA,NA,161,268,NA,107,NA,NA,NA,NA,3,10
10287037,"Piperidine, 4-(6-ethoxy-1-methoxy-9H-thioxanthen-9-ylidene)-1-methyl-",367.5,C22H25NO2S,"InChI=1S/C22H25NO2S/c1-4-25-16-8-9-17-20(14-16)26-19-7-5-6-18(24-3)22(19)21(17)15-10-12-23(2)13-11-15/h5-9,14H,4,10-13H2,1-3H3",CCOC1=CC2=C(C=C1)C(=C3CCN(CC3)C)C4=C(C=CC=C4S2)OC,ANZVBVKYXOGOQC-UHFFFAOYSA-N,6,4.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,76,NA,76,76,NA,3,3
10287634,"[(2R,3R,4R,5R)-2-[6-(Butanoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] Butanoate",407.4,C18H25N5O6,"InChI=1S/C18H25N5O6/c1-3-5-11(25)22-16-13-17(20-8-19-16)23(9-21-13)18-15(29-12(26)6-4-2)14(27)10(7-24)28-18/h8-10,14-15,18,24,27H,3-7H2,1-2H3,(H,19,20,22,25)/t10-,14-,15-,18-/m1/s1",CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC(=O)CCC,ZBBWXZUXALNRJD-YVLZZHOMSA-N,2,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
10288191,Binimetinib,441.2,C17H15BrF2N4O3,"InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)",CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO,ACWZRVQXLIRSDF-UHFFFAOYSA-N,13,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
10290825,(+)-beta-Pinene,136.23,C10H16,"InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1",CC1([C@@H]2CCC(=C)[C@H]1C2)C,WTARULDDTDQWMU-RKDXNWHRSA-N,9,3.1,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
10291489,"2-(4-Piperidinopropoxyphenyl)-7-methylimidazo[1,2-a]pyridine",349.5,C22H27N3O,"InChI=1S/C22H27N3O/c1-18-10-14-25-17-21(23-22(25)16-18)19-6-8-20(9-7-19)26-15-5-13-24-11-3-2-4-12-24/h6-10,14,16-17H,2-5,11-13,15H2,1H3",CC1=CC2=NC(=CN2C=C1)C3=CC=C(C=C3)OCCCN4CCCCC4,HHZLKORDNNRTRS-UHFFFAOYSA-N,7,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10296883,Sotrastaurin,438.5,C25H22N6O2,"InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)",CN1CCN(CC1)C2=NC3=CC=CC=C3C(=N2)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65,OAVGBZOFDPFGPJ-UHFFFAOYSA-N,10,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
10298511,Garcinone E,464.5,C28H32O6,"InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3C2=O)CC=C(C)C)O)O)CC=C(C)C)O)C,WVJYEKGQSBGNRP-UHFFFAOYSA-N,10,7.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
10299754,"3-D-Galactopyranosyloxy-5,7-dihydroxy-2-(3,4-dihydroxyphenyl)-1-benzopyrylium",449.4,C21H21O11,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21?/m1/s1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O,RKWHWFONKJEUEF-WYFQJXRYSA-O,2,NULL,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
10299876,Eprotirome,487.1,C18H17Br2NO5,"InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)",CC(C)C1=C(C=CC(=C1)OC2=C(C=C(C=C2Br)NC(=O)CC(=O)O)Br)O,VPCSYAVXDAUHLT-UHFFFAOYSA-N,12,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
10302451,Saracatinib,542,C27H32ClN5O5,"InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)",CN1CCN(CC1)CCOC2=CC3=C(C(=C2)OC4CCOCC4)C(=NC=N3)NC5=C(C=CC6=C5OCO6)Cl,OUKYUETWWIPKQR-UHFFFAOYSA-N,11,4.1,11,2,NA,3,NA,4,NA,NA,722,131,NA,197,NA,262,NA,NA,4,20
10303767,"N-(1,3,4-Trihydroxyoctadecan-2-yl)octadecanamide",584,C36H73NO4,"InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)",CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O,IEZRNEGTKRQRFV-UHFFFAOYSA-N,2,13.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
10306403,C-Telopeptide,868.9,C34H56N14O13,"InChI=1S/C34H56N14O13/c1-17(44-31(58)20(5-2-3-9-35)46-29(56)19(36)7-8-26(51)52)28(55)47-22(11-18-13-39-16-43-18)32(59)48-23(12-27(53)54)30(57)42-14-24(49)41-15-25(50)45-21(33(60)61)6-4-10-40-34(37)38/h13,16-17,19-23H,2-12,14-15,35-36H2,1H3,(H,39,43)(H,41,49)(H,42,57)(H,44,58)(H,45,50)(H,46,56)(H,47,55)(H,48,59)(H,51,52)(H,53,54)(H,60,61)(H4,37,38,40)/t17-,19-,20-,21-,22-,23-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)N,LOJFGJZQOKTUBR-XAQOOIOESA-N,4,-10.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,56,NA,56,NA,NA,2,2
10306730,H-Tyr-Ser-Thr-Cys(1)-Asp-Phe-Ile-Met-(1),961.1,C43H60N8O13S2,"InChI=1S/C43H60N8O13S2/c1-5-22(2)34-41(62)45-28(15-16-65-4)43(64)66-21-32(40(61)47-30(19-33(55)56)37(58)46-29(38(59)50-34)18-24-9-7-6-8-10-24)49-42(63)35(23(3)53)51-39(60)31(20-52)48-36(57)27(44)17-25-11-13-26(54)14-12-25/h6-14,22-23,27-32,34-35,52-54H,5,15-21,44H2,1-4H3,(H,45,62)(H,46,58)(H,47,61)(H,48,57)(H,49,63)(H,50,59)(H,51,60)(H,55,56)/t22-,23+,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)CCSC,QPIROHVZMLYRNN-YRNJLPRFSA-N,6,-1.7,1,NA,NA,NA,NA,2,NA,NA,81,NA,NA,NA,NA,161,NA,NA,2,3
10310632,2-(1-Adamantyl)-N-[2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide,422.6,C25H34N4O2,"InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)",C1C2CC3CC1CC(C2)(C3)CC(=O)NC4=CC=CC5=C4C=CC(=N5)NCCNCCO,FQMZXMVHHKXGTM-UHFFFAOYSA-N,8,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10311918,Ctpb,554.1,C31H43ClF3NO2,"InChI=1S/C31H43ClF3NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-24-19-17-20-28(38-4-2)29(24)30(37)36-25-21-22-27(32)26(23-25)31(33,34)35/h17,19-23H,3-16,18H2,1-2H3,(H,36,37)",CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OCC)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F,OYBMVMAXKOGYDC-UHFFFAOYSA-N,5,12.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
10312597,gamma-Secretase Inhibitor II,705.8,C33H57F2N5O9,"InChI=1S/C33H57F2N5O9/c1-14-18(7)23(37-27(43)22(17(5)6)40-31(47)49-32(10,11)12)28(44)36-20(9)25(41)33(34,35)30(46)39-21(16(3)4)26(42)38-24(19(8)15-2)29(45)48-13/h16-24H,14-15H2,1-13H3,(H,36,44)(H,37,43)(H,38,42)(H,39,46)(H,40,47)",CCC(C)C(C(=O)NC(C)C(=O)C(C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)OC)(F)F)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C,BZPZKKSYPNZRTG-UHFFFAOYSA-N,4,5.4,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,NA,NA,NA,NA,NA,1,2
10313070,Dimethylamino-ethanol,89.14,C4H11NO,"InChI=1S/C4H11NO/c1-4(6)5(2)3/h4,6H,1-3H3",CC(N(C)C)O,MDLKWDQMIZRIBY-UHFFFAOYSA-N,2,0.1,NA,NA,2,NA,NA,NA,1,NA,NA,NA,182,NA,NA,NA,91,NA,2,3
10313270,(R)-3-(1-(Dimethylamino)ethyl)phenol,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m1/s1",C[C@H](C1=CC(=CC=C1)O)N(C)C,GQZXRLWUYONVCP-MRVPVSSYSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10313443,"2-(4-Methyl-1,3-thiazol-5-yl)ethyl Nitrate",188.21,C6H8N2O3S,"InChI=1S/C6H8N2O3S/c1-5-6(12-4-7-5)2-3-11-8(9)10/h4H,2-3H2,1H3",CC1=C(SC=N1)CCO[N+](=O)[O-],SPXXSCWWBQGVLL-UHFFFAOYSA-N,4,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10313453,"(R)-(5-Methyl-4,5-dihydro-1H-pyrazol-1-YL)(pyridin-3-YL)methanone",189.21,C10H11N3O,"InChI=1S/C10H11N3O/c1-8-4-6-12-13(8)10(14)9-3-2-5-11-7-9/h2-3,5-8H,4H2,1H3/t8-/m1/s1",C[C@@H]1CC=NN1C(=O)C2=CN=CC=C2,KKMMIKKVFRCZBO-MRVPVSSYSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
10313501,(3E)-N-Methoxy-1-azabicyclo[2.2.2]octane-3-carboximidoyl cyanide,193.25,C10H15N3O,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3/b12-10-",CO/N=C(/C#N)\\C1CN2CCC1CC2,IQWCBYSUUOFOMF-BENRWUELSA-N,7,1,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
10313649,"3,4-Dimethoxyphenyl beta-D-glucoside",316.3,C14H20O8,"InChI=1S/C14H20O8/c1-19-8-4-3-7(5-9(8)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1",COC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC,ZDLZDPFUIWTENT-RKQHYHRCSA-N,4,-0.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
10314057,Akuammicine,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1",C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC,AGZMFTKKLPHOMT-DUJTVWLASA-N,6,2.4,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
10314695,Rosiridin,332.39,C16H28O7,"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11?,12-,13-,14+,15-,16-/m1/s1",CC(=CCC(/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O)C,PBPYEEMQIFDGSQ-MIYBPCGNSA-N,4,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10315050,Hexahydroxydiphenic acid,338.22,C14H10O10,"InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)",C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C(C=C2C(=O)O)O)O)O)C(=O)O,MFTSECOLKFLUSD-UHFFFAOYSA-N,3,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10316032,2-(5-Chloro-2-fluorophenyl)-N-(pyridin-4-yl)pteridin-4-amine,352.8,C17H10ClFN6,"InChI=1S/C17H10ClFN6/c18-10-1-2-13(19)12(9-10)15-24-16-14(21-7-8-22-16)17(25-15)23-11-3-5-20-6-4-11/h1-9H,(H,20,22,23,24,25)",C1=CC(=C(C=C1Cl)C2=NC3=NC=CN=C3C(=N2)NC4=CC=NC=C4)F,BERLXWPRSBJFHO-UHFFFAOYSA-N,9,3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
10317383,5alpha-Hydroxytriptolide,376.4,C20H24O7,"InChI=1S/C20H24O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,15,22-23H,4-7H2,1-3H3/t11-,12-,13-,15+,16-,17+,18-,19+,20+/m0/s1",CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@]5(C[C@H]7[C@]4([C@@H]2O)O7)O)COC6=O)C,OKRSVUYYCJPECG-LFGMFVMYSA-N,7,-0.9,1,NA,NA,2,NA,3,NA,NA,79,NA,NA,158,NA,237,NA,NA,3,6
10318148,"4,5-Bis-(4-methoxyanilino)phthalimide",389.4,C22H19N3O4,"InChI=1S/C22H19N3O4/c1-28-15-7-3-13(4-8-15)23-19-11-17-18(22(27)25-21(17)26)12-20(19)24-14-5-9-16(29-2)10-6-14/h3-12,23-24H,1-2H3,(H,25,26,27)",COC1=CC=C(C=C1)NC2=C(C=C3C(=C2)C(=O)NC3=O)NC4=CC=C(C=C4)OC,SNNZHOLVTLIFSO-UHFFFAOYSA-N,6,3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
10318177,Unii-RY1AR8DY6G,389.5,C24H27N3O2,"InChI=1S/C24H27N3O2/c1-26-22-15-23-20(13-19(22)14-24(26)28)21(25-29-23)8-7-17-9-11-27(12-10-17)16-18-5-3-2-4-6-18/h2-6,13,15,17H,7-12,14,16H2,1H3",CN1C(=O)CC2=CC3=C(C=C21)ON=C3CCC4CCN(CC4)CC5=CC=CC=C5,GBRYDMXCJVBJHH-UHFFFAOYSA-N,8,3.7,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
10320370,Rosarin,428.4,C20H28O10,"InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1",C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O,IEBFEMIXXHIISM-YZOUKVLTSA-N,4,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10321331,3-Acrylamidophenylboronic acid,190.99,C9H10BNO3,"InChI=1S/C9H10BNO3/c1-2-9(12)11-8-5-3-4-7(6-8)10(13)14/h2-6,13-14H,1H2,(H,11,12)",B(C1=CC(=CC=C1)NC(=O)C=C)(O)O,ULVXDHIJOKEBMW-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
10321498,Sdccgsbi-0051027.P002,449.6,C28H39N3O2,"InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27+/m0/s1",CCN(CC)C(=O)C1=CC=C(C=C1)[C@H](C2=CC(=CC=C2)OC)N3C[C@@H](N(C[C@H]3C)CC=C)C,KQWVAUSXZDRQPZ-OREGWCPLSA-N,7,4.9,NA,NA,1,2,1,NA,NA,NA,NA,NA,69,137,69,NA,NA,NA,3,4
10322450,"Tert-Butyl 3-((3S,6S,12aS)-6-isobutyl-9-methoxy-1,4-dioxo-1,2,3,4,6,7,12,12a-octahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-3-yl)propanoate",469.6,C26H35N3O5,"InChI=1S/C26H35N3O5/c1-14(2)11-20-23-17(16-8-7-15(33-6)12-19(16)27-23)13-21-24(31)28-18(25(32)29(20)21)9-10-22(30)34-26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,31)/t18-,20-,21-/m0/s1",CC(C)C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H](NC3=O)CCC(=O)OC(C)(C)C)C4=C(N2)C=C(C=C4)OC,NXNRAECHCJZNRF-JBACZVJFSA-N,9,3.5,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
10323393,Nymphaeol C,492.6,C30H36O6,"InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1",CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C,SZHDIKOQLFZADP-XBPZWBIKSA-N,6,7.7,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
10324242,"4,5-Dicaffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m0/s1",C1[C@@H]([C@H]([C@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,UFCLZKMFXSILNL-KDBOUVDRSA-N,3,1.5,3,1,NA,NA,NA,NA,NA,NA,232,77,NA,NA,NA,NA,NA,NA,2,4
10325700,Fonsecinone A,570.5,C32H26O10,"InChI=1S/C32H26O10/c1-13-7-18(33)26-20(35)9-15-10-21(38-4)28(30(40-6)23(15)31(26)41-13)25-17-11-16(37-3)12-22(39-5)24(17)29(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3",CC1=CC(=O)C2=C(C=C3C=C(C(=C(C3=C2O1)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)OC)O,FFNPXDMNZBCNMN-UHFFFAOYSA-N,5,6.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
10325943,Costaricine,582.7,C35H38N2O6,"InChI=1S/C35H38N2O6/c1-40-32-9-6-22(15-29-27-20-31(39)34(42-3)18-24(27)11-13-37-29)16-35(32)43-25-7-4-21(5-8-25)14-28-26-19-30(38)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36-39H,10-15H2,1-3H3/t28-,29-/m1/s1",COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)OC4=CC=C(C=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)O,DLKOEMSGKYGCFE-FQLXRVMXSA-N,2,5.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,2,2
10326220,Akt inhibitor II; PIA 5;SH5;SH 5,598.7,C29H59O10P,"InChI=1S/C29H59O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-22-24(35-2)23-38-40(33,34)39-29-26(36-3)21-25(30)27(31)28(29)32/h24-32H,4-23H2,1-3H3,(H,33,34)",CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)OC)OC,NRLLDDPUQZQEDV-UHFFFAOYSA-N,1,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
10327871,H-Pyr-Asn-Cys(1)-Pro-Arg-Gly-NH2.H-Cys(1)-OH,774.9,C28H46N12O10S2,"InChI=1S/C28H46N12O10S2/c29-13(27(49)50)11-51-52-12-17(39-24(46)16(9-19(30)41)38-23(45)15-5-6-21(43)36-15)26(48)40-8-2-4-18(40)25(47)37-14(3-1-7-34-28(32)33)22(44)35-10-20(31)42/h13-18H,1-12,29H2,(H2,30,41)(H2,31,42)(H,35,44)(H,36,43)(H,37,47)(H,38,45)(H,39,46)(H,49,50)(H4,32,33,34)/t13-,14-,15-,16-,17-,18-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CSSC[C@@H](C(=O)O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,ACRRQMLBQULNCV-QQCJEOGWSA-N,1,-8.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
10328936,Eledoisin,1188.4,C54H85N13O15S,"InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCC(=O)N3,AYLPVIWBPZMVSH-FCKMLYJASA-N,12,-3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
10329024,"2,7-Diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3S,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42+,43+,44+,45+,48+,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-PLEOHDNVSA-N,4,3.1,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,132,NA,132,NA,NA,2,4
10329618,"D-Valine, 3-(methylthio)-",163.24,C6H13NO2S,"InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1",CC(C)([C@H](C(=O)O)N)SC,XSMLYGQTOGLZDA-BYPYZUCNSA-N,5,-2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
10331844,Napabucasin,240.21,C14H8O4,"InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3",CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O,DPHUWDIXHNQOSY-UHFFFAOYSA-N,10,2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
10333087,"4-[(2S)-2-Hydroxy-3-(propan-2-ylamino)propoxy]-1,3-dihydrobenzimidazol-2-one",265.31,C13H19N3O3,"InChI=1S/C13H19N3O3/c1-8(2)14-6-9(17)7-19-11-5-3-4-10-12(11)16-13(18)15-10/h3-5,8-9,14,17H,6-7H2,1-2H3,(H2,15,16,18)/t9-/m0/s1",CC(C)NC[C@@H](COC1=CC=CC2=C1NC(=O)N2)O,VQRLGEWFYFOXPA-VIFPVBQESA-N,1,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10333412,Thunberginol C,272.25,C15H12O5,"InChI=1S/C15H12O5/c16-10-3-1-8(2-4-10)13-6-9-5-11(17)7-12(18)14(9)15(19)20-13/h1-5,7,13,16-18H,6H2",C1C(OC(=O)C2=C1C=C(C=C2O)O)C3=CC=C(C=C3)O,WMAITHDYVBQITD-UHFFFAOYSA-N,5,2.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
10333828,DOPA cyclohexyl ester,279.33,C15H21NO4,"InChI=1S/C15H21NO4/c16-12(8-10-6-7-13(17)14(18)9-10)15(19)20-11-4-2-1-3-5-11/h6-7,9,11-12,17-18H,1-5,8,16H2/t12-/m0/s1",C1CCC(CC1)OC(=O)[C@H](CC2=CC(=C(C=C2)O)O)N,YBJCMVKVPJXBGR-LBPRGKRZSA-N,3,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
10337211,Bavachinin,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1",CC(=CCC1=CC2=C(C=C1OC)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C,VOCGSQHKPZSIKB-FQEVSTJZSA-N,9,4.4,3,NA,NA,1,NA,2,NA,NA,232,NA,NA,77,NA,155,NA,NA,3,6
10337660,[[3-[(1-Carboxy-2-hydroxypropyl)imino]-2-methoxy-5-hydroxy-5-(hydroxymethyl)-1-cyclohexene-1-yl]amino]acetic acid,346.33,C14H22N2O8,"InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,16-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)",CC(C(C(=O)O)NC1=C(C(=NCC(=O)O)CC(C1)(CO)O)OC)O,AWCCBAPDJMUZOK-UHFFFAOYSA-N,4,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
10337743,"3-((3-Fluorophenyl)sulfonyl)-N,N-dimethyl-1H-pyrrolo(2,3-b)pyridine-1-ethanamine",347.4,C17H18FN3O2S,"InChI=1S/C17H18FN3O2S/c1-20(2)9-10-21-12-16(15-7-4-8-19-17(15)21)24(22,23)14-6-3-5-13(18)11-14/h3-8,11-12H,9-10H2,1-2H3",CN(C)CCN1C=C(C2=C1N=CC=C2)S(=O)(=O)C3=CC=CC(=C3)F,SFSFIDVAEMDPIP-UHFFFAOYSA-N,8,2.1,NA,NA,NA,7,NA,NA,NA,NA,NA,NA,NA,571,NA,NA,NA,NA,1,7
10339601,2-(4'-Dimethylaminophenyl)-6-[125I]iodobenzothiazole,378.2,C15H13IN2S,"InChI=1S/C15H13IN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3/i16-2",CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)[125I],FGQRNGPGBIJMET-RFLHHMENSA-N,6,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10339712,Phelligridin D,380.3,C20H12O8,"InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+",C1=CC(=C(C=C1/C=C/C2=CC3=C(C4=CC(=C(C=C4C(=O)O3)O)O)C(=O)O2)O)O,KKEIHFGUYDHUBS-HNQUOIGGSA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10339908,"Methyl (1S,3S,4S,5R)-3-(4-iodanylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate",383.24,C16H20INO2,"InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1/i17-2",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)[125I])C(=O)OC,SIIICDNNMDMWCI-LRRSBLKXSA-N,4,3.3,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,247,NA,165,NA,NA,2,5
10342292,Kuwanon E,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+",CC(=CCC/C(=C/CC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C,GJFHZVPRFLHEBR-VIZOYTHASA-N,9,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
10343747,Yvad-cho,450.5,C21H30N4O7,"InChI=1S/C21H30N4O7/c1-11(2)18(25-20(31)16(22)8-13-4-6-15(27)7-5-13)21(32)23-12(3)19(30)24-14(10-26)9-17(28)29/h4-7,10-12,14,16,18,27H,8-9,22H2,1-3H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t12-,14-,16-,18-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,HWLANCVZPRATJR-GKEYINFOSA-N,5,-3.7,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,156,NA,NA,2,3
10346511,"2-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-5-hydroxymethyl-tetrahydro-furan-3,4-diol",517.7,C17H17ClIN5O4,"InChI=1S/C17H17ClIN5O4/c18-17-22-14(20-5-8-2-1-3-9(19)4-8)11-15(23-17)24(7-21-11)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,22,23)/t10-,12-,13-,16-/m1/s1",C1=CC(=CC(=C1)I)CNC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O,MIBNONCHNQYLDV-XNIJJKJLSA-N,7,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
10346914,Kukoamine B,530.7,C28H42N4O6,"InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)",C1=CC(=C(C=C1CCC(=O)NCCCNCCCCN(CCCN)C(=O)CCC2=CC(=C(C=C2)O)O)O)O,IWRAOCFRRTWUDF-UHFFFAOYSA-N,4,1.5,2,NA,NA,1,NA,2,NA,NA,165,NA,NA,82,NA,165,NA,NA,3,5
10350741,Abeta16-22m,894.1,C46H71N9O9,"InChI=1S/C46H71N9O9/c1-28(2)25-36(54(7)44(62)33(48)21-15-16-24-47)43(61)52-39(29(3)4)46(64)55(8)37(27-32-19-13-10-14-20-32)42(60)51-35(26-31-17-11-9-12-18-31)45(63)53(6)30(5)41(59)50-34(40(49)58)22-23-38(56)57/h9-14,17-20,28-30,33-37,39H,15-16,21-27,47-48H2,1-8H3,(H2,49,58)(H,50,59)(H,51,60)(H,52,61)(H,56,57)/t30-,33-,34-,35-,36-,37-,39-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N)N(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCCN)N,WERNSQPFEOGYDN-GURSNEKKSA-N,1,0.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10350886,(S)-2-[(S)-2-{(S)-3-(4-Fluoro-phenyl)-2-[(E)-(3-phenyl-acryloyl)amino]-propionylamino}-3-(4-guanidino-phenyl)-propionylamino]-4-methyl-pentanoic acid [(S)-1-((S)-1-carbamoyl-4-guanidino-butylcarbamoyl)-4-guanidino-butyl]-amide,942.1,C46H64FN15O6,"InChI=1S/C46H64FN15O6/c1-27(2)24-35(41(66)60-34(11-7-23-56-45(51)52)40(65)59-33(39(48)64)10-6-22-55-44(49)50)61-43(68)37(26-30-14-19-32(20-15-30)57-46(53)54)62-42(67)36(25-29-12-17-31(47)18-13-29)58-38(63)21-16-28-8-4-3-5-9-28/h3-5,8-9,12-21,27,33-37H,6-7,10-11,22-26H2,1-2H3,(H2,48,64)(H,58,63)(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57)/b21-16+/t33-,34-,35-,36-,37-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)N=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)/C=C/C3=CC=CC=C3,MMASVQLEESNGCJ-CNXFAXGCSA-N,7,0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
10351092,Angiotensinamide,1031.2,C49H70N14O11,"InChI=1S/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)N,JYPVVOOBQVVUQV-CGHBYZBKSA-N,8,-2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,1,1
10352532,"6,7-Isoquinolinedione, 3,4-dihydro-5-hydroxy-1-methyl-",191.18,C10H9NO3,"InChI=1S/C10H9NO3/c1-5-7-4-8(12)10(14)9(13)6(7)2-3-11-5/h4,13H,2-3H2,1H3",CC1=NCCC2=C(C(=O)C(=O)C=C12)O,PKBXHCIGFFBELJ-UHFFFAOYSA-N,1,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10352692,"(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoyl Fluoride",198.15,C6H11FO6,"InChI=1S/C6H11FO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2/t2-,3-,4+,5-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C(=O)F)O)O)O)O)O,IJPVCOQVFLNLAP-SQOUGZDYSA-N,4,-2.9,11,6,NA,2,NA,4,1,3,709,387,NA,129,NA,258,64,193,6,27
10352850,11-Amino-1-undecanethiol,203.39,C11H25NS,"InChI=1S/C11H25NS/c12-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-12H2",C(CCCCCN)CCCCCS,DIXRLQJYISYSEL-UHFFFAOYSA-N,4,3.7,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,100,NA,100,90,NA,3,3
10356316,N-Salicyloyltryptamine,280.32,C17H16N2O2,"InChI=1S/C17H16N2O2/c20-16-8-4-2-6-14(16)17(21)18-10-9-12-11-19-15-7-3-1-5-13(12)15/h1-8,11,19-20H,9-10H2,(H,18,21)",C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC=CC=C3O,XBPYTDZHCNJRBY-UHFFFAOYSA-N,7,3.7,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
10356588,Galanthaminone,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1",CN1CC[C@@]23C=CC(=O)C[C@@H]2OC4=C(C=CC(=C34)C1)OC,QENVUHCAYXAROT-YOEHRIQHSA-N,8,1.7,3,NA,NA,NA,NA,NA,NA,NA,233,NA,NA,NA,NA,NA,NA,NA,1,3
10357552,Farnesyl phosphate,302.35,C15H27O4P,"InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9+,15-11+",CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)C,ALEWCKXBHSDCCT-YFVJMOTDSA-N,5,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
10358881,Stepharanine,324.3,C19H18NO4,"InChI=1S/C19H17NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,7-10H,5-6H2,1-2H3,(H-,21,22)/p+1",COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC(=C(C4=C3)OC)O)O,BENXORZPKXUGMY-UHFFFAOYSA-O,7,3.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
10360513,"1,6-O,O-Diacetylbritannilactone",350.4,C19H26O6,"InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1",CC1=C([C@@H]([C@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)C)[C@@H](C)CCCOC(=O)C,MVCCWTMPDBIKCJ-IMKJFWDFSA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
10361692,(-)-Voacangine,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-PHKAQXKASA-N,5,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
10362598,19-Epi-Isovoacristine,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-12(25)17-8-13-10-22(21(26)28-3)19-16(6-7-24(11-13)20(17)22)15-5-4-14(27-2)9-18(15)23-19/h4-5,9,12-13,17,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,17-,20+,22-/m1/s1",C[C@H]([C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC)O,XGWIRMWTCWJZPG-YVSMJLQZSA-N,1,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10365740,"2-(3,4-Dihydroxyphenyl)-6-[[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-5-hydroxy-7-methoxychromen-4-one",436.5,C26H28O6,"InChI=1S/C26H28O6/c1-14-6-5-9-26(2,3)17(14)11-16-22(31-4)13-23-24(25(16)30)20(29)12-21(32-23)15-7-8-18(27)19(28)10-15/h7-8,10,12-13,17,27-28,30H,1,5-6,9,11H2,2-4H3/t17-/m0/s1",CC1(CCCC(=C)[C@@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)OC)C,ROCKAKPPZWGROR-KRWDZBQOSA-N,6,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10366532,Gwennpaullone,414.3,C20H20BrN3O2,"InChI=1S/C20H20BrN3O2/c21-12-3-5-17-14(9-12)15-11-19(25)23-18-6-4-13(26-8-2-1-7-22)10-16(18)20(15)24-17/h3-6,9-10,24H,1-2,7-8,11,22H2,(H,23,25)",C1C2=C(C3=C(C=CC(=C3)OCCCCN)NC1=O)NC4=C2C=C(C=C4)Br,CMSMGQXQOBDSMU-UHFFFAOYSA-N,4,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10367662,"3-[({4-[4-({[1-(2-Chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]phenyl}methyl)sulfanyl]propanoic acid",475,C23H23ClN2O5S,"InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)",CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O,LLIFMNUXGDHTRO-UHFFFAOYSA-N,8,4.5,2,NA,1,1,NA,3,NA,NA,137,NA,68,68,NA,205,NA,NA,4,7
10368940,2-Hydroxy-dATP,507.18,C10H16N5O13P3,"InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(NC(=O)N=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,UOACBPRDWRDEHJ-KVQBGUIXSA-N,7,-5.8,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
10369168,"1,2-Dimyristoyl-sn-glycerol",512.799,C31H60O5,"InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1",CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC,JFBCSFJKETUREV-LJAQVGFWSA-N,8,11.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
10370752,"Lindoldhamine (R,R)",568.7,C34H36N2O6,"InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m1/s1",COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)O)O)O,DUBVXSGAOWUPMY-VSGBNLITSA-N,3,5.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10372399,3-O-Demethylswertipunicoside,680.5,C32H24O17,"InChI=1S/C32H24O17/c33-6-16-24(41)28(45)29(46)32(49-16)21-25(42)17(31-20(27(21)44)22(39)8-3-10(35)11(36)5-14(8)47-31)9-4-13(38)30-19(23(9)40)26(43)18-12(37)1-7(34)2-15(18)48-30/h1-5,16,24,28-29,32-38,40-42,44-46H,6H2/t16-,24-,28+,29-,32+/m1/s1",C1=C(C=C2C(=C1O)C(=O)C3=C(C(=CC(=C3O2)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O,SSBJLFDANWAXNG-KPTZWRFBSA-N,5,1.4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,186,NA,93,NA,NA,2,3
10373017,Poliumoside,770.7,C35H46O19,"InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O,YMWRMAOPKNYHMZ-LLVTZOIGSA-N,5,-1.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10374943,3-Hydroxy-2-methyl-4H-chromen-4-one,176.17,C10H8O3,"InChI=1S/C10H8O3/c1-6-9(11)10(12)7-4-2-3-5-8(7)13-6/h2-5,11H,1H3",CC1=C(C(=O)C2=CC=CC=C2O1)O,SXIOXEUODKJBEP-UHFFFAOYSA-N,3,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10375526,Gelsemiol,200.23,C10H16O4,"InChI=1S/C10H16O4/c1-5-2-8-9(6(5)3-11)7(4-12)10(13)14-8/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1",C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CO,FNYPTQQTJGQJNF-BGKGJTHRSA-N,3,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10380405,Indenopyridine,305.5,C22H27N,"InChI=1S/C22H27N/c1-4-23-12-11-19-21(14-23)18-10-7-16(3)13-20(18)22(19)17-8-5-15(2)6-9-17/h5-10,13,19,21-22H,4,11-12,14H2,1-3H3/t19-,21?,22+/m1/s1",CCN1CC[C@H]2[C@@H](C3=C(C2C1)C=CC(=C3)C)C4=CC=C(C=C4)C,AYJJTPLDSZAGGA-QOMKKIOMSA-N,1,5,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,2,2
10381750,Confluentin,326.5,C22H30O2,"InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1",CC1=CC(=C2C=C[C@@](OC2=C1)(C)CC/C=C(\\C)/CCC=C(C)C)O,WQOSNKWCIQZRGH-IHSQGBLNSA-N,6,6.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
10381998,8beta-[(Methylsulfinyl)methyl]-6-propylergoline,330.5,C19H26N2OS,"InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-,23?/m1/s1",CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CS(=O)C,WOIHSNDTPKFAJW-LNWQLOGCSA-N,3,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
10382483,15-Acetyldeoxynivalenol,338.4,C17H22O7,"InChI=1S/C17H22O7/c1-8-4-11-16(6-22-9(2)18,13(21)12(8)20)15(3)5-10(19)14(24-11)17(15)7-23-17/h4,10-11,13-14,19,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COC(=O)C,IDGRYIRJIFKTAN-HTJQZXIKSA-N,10,-0.7,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
10382485,6-Prenylapigenin,338.4,C20H18O5,"InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9-10,21-22,24H,8H2,1-2H3",CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O)C,VJDRSTHNWHVTNQ-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
10382701,1-Pentyl-3-(1-naphthoyl)indole,341.4,C24H23NO,"InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3",CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43,JDNLPKCAXICMBW-UHFFFAOYSA-N,15,6.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
10383353,"1-(4-Aminophenyl)-3,8-methylen edioxy-4H-benzodiazepin-4-one",352.3,C18H16N4O4,"InChI=1S/C18H16N4O4/c1-20-18(24)22-16(23)7-11-6-14-15(26-9-25-14)8-13(11)17(21-22)10-2-4-12(19)5-3-10/h2-6,8H,7,9,19H2,1H3,(H,20,24)",CNC(=O)N1C(=O)CC2=CC3=C(C=C2C(=N1)C4=CC=C(C=C4)N)OCO3,BUDMMPMXPTUOOF-UHFFFAOYSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10385225,Gammapyrone,382.4,C18H26N2O7,"InChI=1S/C18H26N2O7/c1-5-26-17(24)13-10(3)20-11(4)14(18(25)27-6-2)15(13)16(23)19-9-7-8-12(21)22/h15,20H,5-9H2,1-4H3,(H,19,23)(H,21,22)",CCOC(=O)C1=C(NC(=C(C1C(=O)NCCCC(=O)O)C(=O)OCC)C)C,ZHSVQDXLNVLRKR-UHFFFAOYSA-N,1,0.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
10387631,Nymphaeol B,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-19(27)25(18)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1",CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C,ILCMVLORKWIOOH-CEMXSPGASA-N,6,5.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
10387775,"[(3R)-1-Azabicyclo[2.2.2]octan-3-yl] (Z,2R)-2-hydroxy-5-iodo-2-phenylpent-4-enoate",427.3,C18H22INO3,"InChI=1S/C18H22INO3/c19-10-4-9-18(22,15-5-2-1-3-6-15)17(21)23-16-13-20-11-7-14(16)8-12-20/h1-6,10,14,16,22H,7-9,11-13H2/b10-4-/t16-,18+/m0/s1",C1CN2CCC1[C@H](C2)OC(=O)[C@@](C/C=C\\I)(C3=CC=CC=C3)O,MMUQVFDMUDOFSH-DQMBVKLJSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10389213,N-[(2R)-1-[4-[3-[4-(Cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide,453.5,C25H31N3O5,"InChI=1S/C25H31N3O5/c1-18(26-24(30)22-4-2-16-33-22)25(31)28-14-12-27(13-15-28)11-3-17-32-21-9-7-20(8-10-21)23(29)19-5-6-19/h2,4,7-10,16,18-19H,3,5-6,11-15,17H2,1H3,(H,26,30)/t18-/m1/s1",C[C@H](C(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C3CC3)NC(=O)C4=CC=CO4,RTRADBQSZJIRMT-GOSISDBHSA-N,10,2.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10389717,"1,3,5,6-Tetrahydroxy-4,7,8-tri(3-methyl-2-butenyl)xanthone",464.5,C28H32O6,"InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C,HAHRYXGQWSJKPI-UHFFFAOYSA-N,5,7.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10390222,M-Iodobenzyltrozamicol,476.4,C23H29IN2O,"InChI=1S/C23H29IN2O/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19/h1-8,15,20,22-23,27H,9-14,16-17H2/t22-,23-/m1/s1",C1CN(C[C@H]([C@@H]1O)N2CCC(CC2)C3=CC=CC=C3)CC4=CC(=CC=C4)I,UBVKSFDICLMPLH-DHIUTWEWSA-N,7,4.3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
10390264,Xestospongin B,476.7,C29H52N2O3,"InChI=1S/C29H52N2O3/c1-23-22-31-19-10-13-24-12-6-2-3-7-14-25-16-21-30-20-11-18-29(32,28(30)33-25)17-9-5-4-8-15-26(23)34-27(24)31/h23-28,32H,2-22H2,1H3/t23-,24-,25+,26+,27-,28-,29+/m1/s1",C[C@@H]1CN2CCC[C@@H]3[C@H]2O[C@H]1CCCCCC[C@@]4(CCCN5[C@@H]4O[C@@H](CCCCCC3)CC5)O,VJEURJNEIZLTJG-JEZHGSKMSA-N,5,6.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
10391110,Tenuiorin,496.5,C26H24O10,"InChI=1S/C26H24O10/c1-12-6-15(33-4)9-18(27)22(12)25(31)36-17-8-14(3)23(20(29)11-17)26(32)35-16-7-13(2)21(19(28)10-16)24(30)34-5/h6-11,27-29H,1-5H3",CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)OC3=CC(=C(C(=C3)C)C(=O)OC)O)O)O)OC,HTOPMCGBOADATG-UHFFFAOYSA-N,3,6.2,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
10391419,Littoralisone,504.5,C25H28O11,"InChI=1S/C25H28O11/c1-8-6-11-16-13(8)22-35-20-14(15(25(16,20)24(31)33-11)9-2-4-10(27)5-3-9)21(30)34-19-18(29)17(28)12(7-26)32-23(19)36-22/h2-5,8,11-20,22-23,26-29H,6-7H2,1H3/t8-,11-,12+,13+,14+,15+,16-,17+,18-,19+,20+,22-,23-,25-/m0/s1",C[C@H]1C[C@H]2[C@H]3[C@@H]1[C@H]4O[C@H]5[C@@]3([C@@H]([C@H]5C(=O)O[C@@H]6[C@H]([C@@H]([C@H](O[C@H]6O4)CO)O)O)C7=CC=C(C=C7)O)C(=O)O2,NJRMZLCAZRKLEM-PIEUJLPKSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10393120,6-Hydroxymanzamine A,564.8,C36H44N4O2,"InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O,CANRNZBVKKQKEQ-FFMUKQARSA-N,4,5.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10394343,Leucosceptoside A,638.6,C30H38O15,"InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,ZMYQRHSOVRDQDL-CPPDSBOHSA-N,5,-0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
10397916,Hydroxy methylphenylpyridinone,201.22,C12H11NO2,"InChI=1S/C12H11NO2/c1-9-12(15)11(14)7-8-13(9)10-5-3-2-4-6-10/h2-8,15H,1H3",CC1=C(C(=O)C=CN1C2=CC=CC=C2)O,BNXSABDYGOUQQI-UHFFFAOYSA-N,7,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10398175,"9-Aminomethyl-9,10-dihydroanthracene",209.29,C15H15N,"InChI=1S/C15H15N/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-8,15H,9-10,16H2",C1C2=CC=CC=C2C(C3=CC=CC=C31)CN,GEICAQNIOJFRQN-UHFFFAOYSA-N,7,2.7,NA,3,NA,NA,NA,NA,NA,NA,NA,229,NA,NA,NA,NA,NA,NA,1,3
10398490,4-(2-(Propylamino)ethyl)indolin-2-one,218.29,C13H18N2O,"InChI=1S/C13H18N2O/c1-2-7-14-8-6-10-4-3-5-12-11(10)9-13(16)15-12/h3-5,14H,2,6-9H2,1H3,(H,15,16)",CCCNCCC1=C2CC(=O)NC2=CC=C1,VKDWFHAQOZYATG-UHFFFAOYSA-N,5,1.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
10398656,alpha-Cadinol,222.37,C15H26O,"InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1",CC1=C[C@H]2[C@@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C,LHYHMMRYTDARSZ-BYNSBNAKSA-N,6,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
10399068,"6-Chloro-1,2,3,4-tetrahydroacridin-9-amine",232.71,C13H13ClN2,"InChI=1S/C13H13ClN2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h5-7H,1-4H2,(H2,15,16)",C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)N,GQZMDBQRGRRPMS-UHFFFAOYSA-N,7,3.3,16,1,NA,NA,NA,1,NA,NA,1299,81,NA,NA,NA,81,NA,NA,3,18
10399161,"3-(Hydroxymethyl)-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione",235.24,C12H13NO4,"InChI=1S/C12H13NO4/c1-6-7(5-14)10-11(13(6)2)8(15)4-9(17-3)12(10)16/h4,14H,5H2,1-3H3",CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)CO,OGNGGVGRGMBLMA-UHFFFAOYSA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10399769,"(3R,3Ar,7aS)-2-(3-Methyl-2-butene-1-ylidene)-3-hydroxy-3,6-dimethyl-2,3,3a,4,7,7a-hexahydrobenzofuran-4-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m0/s1",CC1=CC(=O)[C@@H]2[C@H](C1)O/C(=C\\C=C(C)C)/[C@]2(C)O,GNWNPLBSEQDDQV-VRBKASCLSA-N,3,1.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
10400369,Fructose 1-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O,RHKKZBWRNHGJEZ-ARQDHWQXSA-N,8,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
10400826,"4-[(E)-2-(5-Fluoro-1,3-benzoxazol-2-yl)ethenyl]-N-methylaniline",268.28,C16H13FN2O,"InChI=1S/C16H13FN2O/c1-18-13-6-2-11(3-7-13)4-9-16-19-14-10-12(17)5-8-15(14)20-16/h2-10,18H,1H3/b9-4+",CNC1=CC=C(C=C1)/C=C/C2=NC3=C(O2)C=CC(=C3)F,SKEGXSBPGDSIIH-RUDMXATFSA-N,2,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10401034,"2-Amino-3-[5-(2-aminoethyl)-2,3-dihydroxyphenyl]sulfanylpropanoic acid",272.32,C11H16N2O4S,"InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)",C1=C(C=C(C(=C1O)O)SCC(C(=O)O)N)CCN,BZYHBWCVRKSWDB-UHFFFAOYSA-N,0,-2.5,NA,NA,NA,12,NA,5,1,NA,NA,NA,NA,998,NA,416,83,NA,3,18
10401436,"(2z,3s,4s)-2-(11-Dodecenylidene)-3-hydroxy-4-methylbutanolide",280.4,C17H28O3,"InChI=1S/C17H28O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-16(18)14(2)20-17(15)19/h3,13-14,16,18H,1,4-12H2,2H3/b15-13-/t14-,16+/m0/s1",C[C@H]1[C@H](/C(=C/CCCCCCCCCC=C)/C(=O)O1)O,FSPZHOXMDJHCKY-CHQMYWLCSA-N,1,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10403152,(-)-Debromoflustramine B,310.5,C21H30N2,"InChI=1S/C21H30N2/c1-16(2)10-12-21-13-15-22(5)20(21)23(14-11-17(3)4)19-9-7-6-8-18(19)21/h6-11,20H,12-15H2,1-5H3/t20-,21+/m1/s1",CC(=CC[C@@]12CCN([C@@H]1N(C3=CC=CC=C23)CC=C(C)C)C)C,NUWYFFDZPIGJJO-RTWAWAEBSA-N,4,5.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10403199,Fenamidone,311.4,C17H17N3OS,"InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1",C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3,LMVPQMGRYSRMIW-KRWDZBQOSA-N,14,4.1,1,NA,1,1,NA,1,NA,NA,86,NA,86,86,NA,86,NA,NA,4,4
10404212,"9H-Xanthen-9-one, 1,3,5,6-tetrahydroxy-2-(3-methyl-2-butenyl)-",328.3,C18H16O6,"InChI=1S/C18H16O6/c1-8(2)3-4-9-12(20)7-13-14(15(9)21)16(22)10-5-6-11(19)17(23)18(10)24-13/h3,5-7,19-21,23H,4H2,1-2H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC(=C3O)O)O)C,NPQLJYVRPMRCAL-UHFFFAOYSA-N,5,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10404245,Macelignan,328.4,C20H24O4,"InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1",C[C@H](CC1=CC2=C(C=C1)OCO2)[C@@H](C)CC3=CC(=C(C=C3)O)OC,QDDILOVMGWUNGD-UONOGXRCSA-N,8,5.2,4,NA,NA,1,NA,4,NA,NA,304,NA,NA,76,NA,304,NA,NA,3,9
10404577,"5-[(E)-2-[6-(2-Fluoroethoxy)-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethyl-1,3-thiazol-2-amine",333.4,C16H16FN3O2S,"InChI=1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3/b6-4+",CN(C)C1=NC=C(S1)/C=C/C2=NC3=C(O2)C=C(C=C3)OCCF,GSZMUPHKOPBPPS-GQCTYLIASA-N,5,3.9,24,5,NA,2,NA,3,NA,1,1895,395,NA,158,NA,237,NA,79,5,35
10404663,Desmethoxyfallypride,334.4,C19H27FN2O2,"InChI=1S/C19H27FN2O2/c1-3-11-22-12-5-7-16(22)14-21-19(23)17-13-15(6-4-10-20)8-9-18(17)24-2/h3,8-9,13,16H,1,4-7,10-12,14H2,2H3,(H,21,23)/t16-/m0/s1",COC1=C(C=C(C=C1)CCCF)C(=O)NC[C@@H]2CCCN2CC=C,VPBJNBUDASILSQ-INIZCTEOSA-N,6,3.4,NA,NA,1,6,NA,1,8,NA,NA,NA,84,502,NA,84,669,NA,4,16
10404739,N-(N-L-gamma-Glutamyl-S-nitroso-L-cysteinyl)glycine,336.32,C10H16N4O7S,"InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6+/m0/s1",C(CC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,HYHSBSXUHZOYLX-NTSWFWBYSA-N,10,-4.8,7,2,3,4,NA,24,4,NA,403,115,173,230,NA,1381,230,NA,6,44
10409484,Spiroquinazoline,413.4,C23H19N5O3,"InChI=1S/C23H19N5O3/c1-22-20-25-14-8-4-2-6-12(14)19(31)28(20)16(18(30)26-22)10-23(22)13-7-3-5-9-15(13)27-17(29)11-24-21(23)27/h2-9,16,21,24H,10-11H2,1H3,(H,26,30)/t16-,21+,22+,23+/m1/s1",C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@]15[C@H]6NCC(=O)N6C7=CC=CC=C57)C(=O)N2,SIIMITFGYHVBGG-FGSBKAERSA-N,6,0.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
10409977,Amburoside A,422.4,C20H22O10,"InChI=1S/C20H22O10/c21-8-15-16(24)17(25)18(26)20(30-15)29-12-4-1-10(2-5-12)9-28-19(27)11-3-6-13(22)14(23)7-11/h1-7,15-18,20-26H,8-9H2/t15-,16-,17+,18-,20-/m1/s1",C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,LRFIKYDSTHZRKW-BFMVXSJESA-N,4,0.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
10410568,Erinacine A,432.5,C25H36O6,"InChI=1S/C25H36O6/c1-14(2)16-7-8-24(3)9-10-25(4)17(20(16)24)6-5-15(12-26)11-19(25)31-23-22(29)21(28)18(27)13-30-23/h5-6,12,14,18-19,21-23,27-29H,7-11,13H2,1-4H3/t18-,19+,21+,22-,23+,24-,25-/m1/s1",CC(C)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C=O,LPPCHLAEVDUIIW-NLLUTMDRSA-N,5,2,5,1,NA,4,NA,5,NA,NA,397,79,NA,318,NA,397,NA,NA,4,15
10410894,"4-(5,7,7,10,10-Pentamethyl-8,9-dihydronaphtho[2,3-b][1,4]benzodiazepin-13-yl)benzoic acid",438.6,C29H30N2O2,"InChI=1S/C29H30N2O2/c1-28(2)14-15-29(3,4)22-17-25-23(16-21(22)28)30-26(18-10-12-19(13-11-18)27(32)33)20-8-6-7-9-24(20)31(25)5/h6-13,16-17H,14-15H2,1-5H3,(H,32,33)",CC1(CCC(C2=CC3=C(C=C21)N=C(C4=CC=CC=C4N3C)C5=CC=C(C=C5)C(=O)O)(C)C)C,YZZAIQOVMHVWBS-UHFFFAOYSA-N,9,7.4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
10414856,"3,8'-Biapigenin",538.5,C30H18O10,"InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O,IQAMTZLKUHMPPE-UHFFFAOYSA-N,10,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10417379,Chetomin,710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m1/s1",CN1C(=O)[C@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO,ZRZWBWPDBOVIGQ-YWZWRZHGSA-N,9,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
10417847,"(2S)-2-Amino-3-((((R)-2,3-bis(stearoyloxy)propoxy)-(hydroxy)phosphoryl)oxy)propanoic acid",792.1,C42H82NO10P,"InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)",CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC,TZCPCKNHXULUIY-UHFFFAOYSA-N,7,12.1,160,35,6,57,NA,167,8,2,6774,1482,254,2413,NA,7070,339,85,7,435
10418420,Spirotramine,955.3,C60H82N4O6,"InChI=1S/C60H82N4O6/c1-61(43-25-7-9-27-45-63-47-37-57(38-48-63)67-55(65)59(69-57,51-29-15-11-16-30-51)52-31-17-12-18-32-52)41-23-5-3-4-6-24-42-62(2)44-26-8-10-28-46-64-49-39-58(40-50-64)68-56(66)60(70-58,53-33-19-13-20-34-53)54-35-21-14-22-36-54/h11-22,29-36H,3-10,23-28,37-50H2,1-2H3",CN(CCCCCCCCN(C)CCCCCCN1CCC2(CC1)OC(=O)C(O2)(C3=CC=CC=C3)C4=CC=CC=C4)CCCCCCN5CCC6(CC5)OC(=O)C(O6)(C7=CC=CC=C7)C8=CC=CC=C8,VWEQLDJRUYNWOE-UHFFFAOYSA-N,6,12.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10418702,Tctap,1104.3,C51H69N13O11S2,"InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41-/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,OFMQLVRLOGHAJI-FGHAYEPSSA-N,7,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
10419304,n-Nitrosoproline,144.13,C5H8N2O3,"InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/t4-/m0/s1",C1C[C@H](N(C1)N=O)C(=O)O,WLKPHJWEIIAIFW-BYPYZUCNSA-N,6,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
10420129,(1-Methylpiperidin-1-ium-1-yl)methanesulfonic acid,194.27,C7H16NO3S,"InChI=1S/C7H15NO3S/c1-8(7-12(9,10)11)5-3-2-4-6-8/h2-7H2,1H3/p+1",C[N+]1(CCCCC1)CS(=O)(=O)O,GPAAEXYTRXIWHR-UHFFFAOYSA-O,1,0.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,68,NA,NA,68,NA,NA,2,2
10424358,10-Decarbamoylmitomycin C,291.3,C14H17N3O4,"InChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21-2)13-7(16-13)3-17(14)10(8)11(5)19/h6-7,13,16,18H,3-4,15H2,1-2H3/t6-,7+,13+,14-/m1/s1",CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2CO)OC)N4)N,OUADMZZEIRSDSG-NKFUZKMXSA-N,8,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
10425450,"1-Piperidineacetamide, N-(3-methylphenyl)-4-(2-pyridinyl)-",309.4,C19H23N3O,"InChI=1S/C19H23N3O/c1-15-5-4-6-17(13-15)21-19(23)14-22-11-8-16(9-12-22)18-7-2-3-10-20-18/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,21,23)",CC1=CC(=CC=C1)NC(=O)CN2CCC(CC2)C3=CC=CC=N3,JFCDMGGMCUKHST-UHFFFAOYSA-N,7,3.3,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,NA,NA,NA,2,2
10425706,Phosphatidylcholine(1+),314.25,C10H21NO8P,"InChI=1S/C10H20NO8P/c1-11(2,3)4-5-18-20(14,15)19-7-10(17-9-13)6-16-8-12/h8-10H,4-7H2,1-3H3/p+1",C[N+](C)(C)CCOP(=O)(O)OCC(COC=O)OC=O,RBAWEGYJSDPEHX-UHFFFAOYSA-O,2,-1.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,2,2
10426105,4-[4-(4-Benzylpiperidino)-1-butynyl]phenol,319.4,C22H25NO,"InChI=1S/C22H25NO/c24-22-11-9-19(10-12-22)6-4-5-15-23-16-13-21(14-17-23)18-20-7-2-1-3-8-20/h1-3,7-12,21,24H,5,13-18H2",C1CN(CCC1CC2=CC=CC=C2)CCC#CC3=CC=C(C=C3)O,DQZBYMUDSJTGLY-UHFFFAOYSA-N,6,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10427330,"[(1R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(4-chlorophenyl)sulfanylpropanoate",339.9,C17H22ClNO2S,"InChI=1S/C17H22ClNO2S/c1-11(22-16-7-3-12(18)4-8-16)17(20)21-15-9-13-5-6-14(10-15)19(13)2/h3-4,7-8,11,13-15H,5-6,9-10H2,1-2H3/t11?,13-,14+,15?",CC(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)SC3=CC=C(C=C3)Cl,IIKHDOHLMOEJTH-LCBVDAKKSA-N,2,4.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
10427441,"(2S,3R,4E)-2-(Acetylamino)-4-octadecene-1,3-diol",341.5,C20H39NO3,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20+/m1/s1",CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)NC(=O)C)O,BLTCBVOJNNKFKC-HEQKZDDYSA-N,6,5.5,9,NA,NA,15,NA,24,1,NA,567,NA,NA,945,NA,1512,63,NA,4,49
10428364,"(4E,8E)-1-(2,4-Dihydroxyphenyl)-5,9,13-trimethyl-4,8,12-tetradecatriene-1-one",356.5,C23H32O3,"InChI=1S/C23H32O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-22(25)21-15-14-20(24)16-23(21)26/h8,10,12,14-16,24,26H,5-7,9,11,13H2,1-4H3/b18-10+,19-12+",CC(=CCC/C(=C/CC/C(=C/CCC(=O)C1=C(C=C(C=C1)O)O)/C)/C)C,MPFBSHWWHMIGCL-UBIAKTOFSA-N,2,7.1,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
10428959,N-Caffeoyltryptophan,366.4,C20H18N2O5,"InChI=1S/C20H18N2O5/c23-17-7-5-12(9-18(17)24)6-8-19(25)22-16(20(26)27)10-13-11-21-15-4-2-1-3-14(13)15/h1-9,11,16,21,23-24H,10H2,(H,22,25)(H,26,27)/b8-6+",C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)/C=C/C3=CC(=C(C=C3)O)O,XITPERBRJNUFSB-SOFGYWHQSA-N,7,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10429020,3-(4-Methylsulfonylphenyl)-4-phenyl-5-trifluoromethylisoxazole,367.3,C17H12F3NO3S,"InChI=1S/C17H12F3NO3S/c1-25(22,23)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)16(24-21-15)17(18,19)20/h2-10H,1H3",CS(=O)(=O)C1=CC=C(C=C1)C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F,KKBWWVXRKULXHF-UHFFFAOYSA-N,7,3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
10429214,Dioxinodehydroeckol,370.3,C18H10O9,"InChI=1S/C18H10O9/c19-6-1-8(21)14-11(3-6)26-17-13(24-14)5-10(23)16-18(17)27-15-9(22)2-7(20)4-12(15)25-16/h1-5,19-23H",C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O,LBHQACSAGWCMAB-UHFFFAOYSA-N,7,2.4,2,NA,NA,NA,NA,1,NA,NA,162,NA,NA,NA,NA,81,NA,NA,2,3
10429233,Dihydrocurcumin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-12,24-25H,4,8,13H2,1-2H3/b7-3+",COC1=C(C=CC(=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,MUYJSOCNDLUHPJ-XVNBXDOJSA-N,8,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10429242,Mitoglitazone,370.4,C19H18N2O4S,"InChI=1S/C19H18N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,17H,2,9,11H2,1H3,(H,21,23,24)",CCC1=CN=C(C=C1)C(=O)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,IRNJSRAGRIZIHD-UHFFFAOYSA-N,9,3.5,1,NA,NA,1,NA,1,NA,NA,87,NA,NA,87,NA,87,NA,NA,3,3
10429254,Methoxy arachidonyl fluorophosphonate,370.5,C21H36FO2P,"InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCP(=O)(OC)F,KWKZCGMJGHHOKJ-ZKWNWVNESA-N,9,6.9,6,NA,NA,3,NA,3,NA,1,418,NA,NA,209,NA,209,NA,70,4,13
10429288,"1,2-Diacetoxylycorine",371.4,C20H21NO6,"InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1",CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5,LMZHAKUXAHOCST-VNTMZGSJSA-N,6,1.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10429470,Calycopterin,374.3,C19H18O8,"InChI=1S/C19H18O8/c1-23-16-12(21)11-13(22)17(24-2)19(26-4)18(25-3)15(11)27-14(16)9-5-7-10(20)8-6-9/h5-8,20,22H,1-4H3",COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)OC)OC)OC,PIUSRRUXGNYCSS-UHFFFAOYSA-N,7,3.1,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
10430040,Sacubitrilat,383.4,C22H25NO5,"InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1",C[C@H](C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)CCC(=O)O)C(=O)O,DOBNVUFHFMVMDB-BEFAXECRSA-N,9,3,3,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,NA,NA,NA,NA,NA,1,3
10430360,CC-401,388.5,C22H24N6O,"InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)",C1CCN(CC1)CCOC2=CC=CC(=C2)C3=NNC4=C3C=C(C=C4)C5=NC=NN5,XDJCLCLBSGGNKS-UHFFFAOYSA-N,9,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
10430788,"N-(2,5-Dimethoxybenzyl)-N-(5-fluoro-2-phenoxyphenyl)acetamide",395.4,C23H22FNO4,"InChI=1S/C23H22FNO4/c1-16(26)25(15-17-13-20(27-2)10-12-22(17)28-3)21-14-18(24)9-11-23(21)29-19-7-5-4-6-8-19/h4-14H,15H2,1-3H3",CC(=O)N(CC1=C(C=CC(=C1)OC)OC)C2=C(C=CC(=C2)F)OC3=CC=CC=C3,DCRZYADKQRHHSF-UHFFFAOYSA-N,8,4.3,7,1,NA,1,NA,5,NA,NA,549,78,NA,78,NA,392,NA,NA,4,14
10431361,"N,N-Diethyl-N'-[(8alpha)-1-ethyl-6-methylergolin-8-yl]sulfamide",404.6,C21H32N4O2S,"InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3",CCN1C=C2CC3C(CC(CN3C)NS(=O)(=O)N(CC)CC)C4=C2C1=CC=C4,ARTRTLXKTHJPRW-UHFFFAOYSA-N,5,2.4,NA,NA,NA,4,NA,NA,3,NA,NA,NA,NA,359,NA,NA,269,NA,2,7
10434225,3-Epikatonic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1",C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,JZFSMVXQUWRSIW-FWXFQHTDSA-N,10,7.5,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
10434242,"3-[(2S,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one",457.5,C26H23N3O5,"InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)O)O)O,FYQXRIMLEOPQQP-WSDIQEOSSA-N,4,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10435235,LY-411575,479.5,C26H23F2N3O4,"InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1",C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O,ULSSJYNJIZWPSB-CVRXJBIPSA-N,9,3,12,NA,1,NA,NA,NA,NA,NA,930,NA,77,NA,NA,NA,NA,NA,2,13
10436020,Tyr-Val-Ala-Asp-chloromethyl ketone,499,C22H31ClN4O7,"InChI=1S/C22H31ClN4O7/c1-11(2)19(27-21(33)15(24)8-13-4-6-14(28)7-5-13)22(34)25-12(3)20(32)26-16(9-18(30)31)17(29)10-23/h4-7,11-12,15-16,19,28H,8-10,24H2,1-3H3,(H,25,34)(H,26,32)(H,27,33)(H,30,31)/t12-,15-,16-,19-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,HTXLWQRYWUYNFF-DLLGKBFGSA-N,4,-1.6,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
10436340,Sybr green I,509.7,C32H37N4S,"InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1",CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)/C=C/3\\N(C4=CC=CC=C4S3)C)C5=CC=CC=C5,CGNLCCVKSWNSDG-UHFFFAOYSA-N,5,8.2,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
10436840,1-Benzyl-2-methyl-3-cetyl-1H-imidazole-3-ium,397.7,C27H45N2,"InChI=1S/C27H45N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3/q+1",CCCCCCCCCCCCCCCCN1C=C[N+](=C1C)CC2=CC=CC=C2,ZZXUNAFAKNKXFW-UHFFFAOYSA-N,4,9.8,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
10439981,Myo-inositol trispyrophosphate,605.99,C6H12O21P6,"InChI=1S/C6H12O21P6/c7-28(8)19-1-2(20-29(9,10)25-28)4-6(24-33(17,18)27-32(15,16)23-4)5-3(1)21-30(11,12)26-31(13,14)22-5/h1-6H,(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)",C12C(C3C(C4C1OP(=O)(OP(=O)(O4)O)O)OP(=O)(OP(=O)(O3)O)O)OP(=O)(OP(=O)(O2)O)O,HEDKSUBRULAYNO-UHFFFAOYSA-N,4,-7.3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
10440775,2-[2-[2-[2-[Carboxymethyl-[2-(2-dodecoxyethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]-N-[2-(2-dodecoxyethoxy)-2-oxoethyl]anilino]acetic acid,901.2,C50H80N2O12,"InChI=1S/C50H80N2O12/c1-3-5-7-9-11-13-15-17-19-25-31-59-33-35-63-49(57)41-51(39-47(53)54)43-27-21-23-29-45(43)61-37-38-62-46-30-24-22-28-44(46)52(40-48(55)56)42-50(58)64-36-34-60-32-26-20-18-16-14-12-10-8-6-4-2/h21-24,27-30H,3-20,25-26,31-42H2,1-2H3,(H,53,54)(H,55,56)",CCCCCCCCCCCCOCCOC(=O)CN(CC(=O)O)C1=CC=CC=C1OCCOC2=CC=CC=C2N(CC(=O)O)CC(=O)OCCOCCCCCCCCCCCC,VIDGYCPCUAITDG-UHFFFAOYSA-N,4,13.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
10442150,4-Hydroxy-2-nonenoic acid,172.22,C9H16O3,"InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/b7-6+",CCCCCC(/C=C/C(=O)O)O,RLNIWODKAMVILO-VOTSOKGWSA-N,5,1.7,2,NA,NA,1,NA,2,NA,NA,162,NA,NA,81,NA,162,NA,NA,3,5
10444413,2-(4-Aminophenyl)benzo[d]thiazol-6-ol,242.3,C13H10N2OS,"InChI=1S/C13H10N2OS/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(16)7-12(11)17-13/h1-7,16H,14H2",C1=CC(=CC=C1C2=NC3=C(S2)C=C(C=C3)O)N,KYQOWAHXMWGEJG-UHFFFAOYSA-N,6,3.2,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
10446473,"3-(Dimethylaminomethyl)-5,5-diphenyloxolane",281.4,C19H23NO,"InChI=1S/C19H23NO/c1-20(2)14-16-13-19(21-15-16,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3",CN(C)CC1CC(OC1)(C2=CC=CC=C2)C3=CC=CC=C3,AMVCMSPVJGQNFF-UHFFFAOYSA-N,2,3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10446567,"Benzonitrile, 3-amino-4-((2-((dimethylamino)methyl)phenyl)thio)-",283.4,C16H17N3S,"InChI=1S/C16H17N3S/c1-19(2)11-13-5-3-4-6-15(13)20-16-8-7-12(10-17)9-14(16)18/h3-9H,11,18H2,1-2H3",CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)C#N)N,UVWLEPXXYOYDGR-UHFFFAOYSA-N,7,2.9,5,4,NA,21,NA,3,2,NA,349,279,NA,1465,NA,209,171,NA,5,35
10446897,"5,6-Dimethoxy-2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-1-one",289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2/h9-11,13,18H,3-8H2,1-2H3",COC1=C(C=C2C(=C1)CC(C2=O)CC3CCNCC3)OC,PGBZORAISITZTF-UHFFFAOYSA-N,9,2.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
10448487,1-O-Hexadecyl-sn-glycerol,316.5,C19H40O3,"InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1",CCCCCCCCCCCCCCCCOC[C@H](CO)O,OOWQBDFWEXAXPB-IBGZPJMESA-N,6,6.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10448831,Lagascatriol,322.5,C20H34O3,"InChI=1S/C20H34O3/c1-18(2)9-5-6-15-14(18)8-7-13-10-19(3,17(23)12-21)11-16(22)20(13,15)4/h8,13,15-17,21-23H,5-7,9-12H2,1-4H3/t13-,15-,16+,17-,19+,20-/m0/s1",C[C@]1(C[C@@H]2CC=C3[C@@H]([C@]2([C@@H](C1)O)C)CCCC3(C)C)[C@H](CO)O,KZDCDGQWLAGDOY-FUALLXEGSA-N,8,3.4,NA,1,NA,NA,NA,2,NA,NA,NA,91,NA,NA,NA,182,NA,NA,2,3
10448938,Epiquinine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20-/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-FEBSWUBLSA-N,11,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,619,191,NA,5,106
10450195,Bractealine,344.4,C21H28O4,"InChI=1S/C21H28O4/c1-12(2)14-16(22)13-8-11-21(25-6)19(3,4)9-7-10-20(21,5)15(13)18(24)17(14)23/h22H,1,7-11H2,2-6H3/t20-,21-/m1/s1",CC(=C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@]3(CC2)OC)(C)C)C)O,AKIVFXSJXSNFJH-NHCUHLMSSA-N,1,3.6,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
10450257,Cyclofoxy,345.4,C20H24FNO3,"InChI=1S/C20H24FNO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15-,18+,19+,20-/m1/s1",C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1F)OC5=C(C=C4)O)O,PFHGRTXJSIKXPW-GNUVVZJLSA-N,7,0.7,2,NA,NA,1,1,1,1,NA,171,NA,NA,85,85,85,85,NA,5,6
10451635,2-(3'-Iodo-4'-aminophenyl)-6-hydroxybenzothiazole,368.19,C13H9IN2OS,"InChI=1S/C13H9IN2OS/c14-9-5-7(1-3-10(9)15)13-16-11-4-2-8(17)6-12(11)18-13/h1-6,17H,15H2",C1=CC(=C(C=C1C2=NC3=C(S2)C=C(C=C3)O)I)N,KZMMPMKDMZFWGE-UHFFFAOYSA-N,4,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10453764,"1H-Purine-2,6-dione, 7-(2-(4-(2-chlorophenyl)-1-piperazinyl)ethyl)-3,7-dihydro-1,3-dimethyl-",402.9,C19H23ClN6O2,"InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN3CCN(CC3)C4=CC=CC=C4Cl,NIDVDYQCGWISJZ-UHFFFAOYSA-N,9,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
10455044,Sargachromenol,424.6,C27H36O4,"InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-",CC1=CC(=CC2=C1OC(C=C2)(C)CC/C=C(\\C)/CC/C=C(/CCC=C(C)C)\\C(=O)O)O,QKXAGRZCXAYBQX-WDZAAMDOSA-N,6,7.2,2,NA,NA,NA,NA,1,NA,NA,169,NA,NA,NA,NA,85,NA,NA,2,3
10455173,trans-delta-Tocotrienoloic acid,426.6,C27H38O4,"InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1",CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/C(=O)O)O,QOFWRHWADNWKSU-LRXIOGKNSA-N,7,7.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10455507,Isoschisandrin,432.5,C24H32O7,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m1/s1",C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)OC)OC)OC,YEFOAORQXAOVJQ-YEBMWUKDSA-N,4,4,4,NA,1,NA,NA,3,NA,NA,295,NA,74,NA,NA,221,NA,NA,3,8
10455790,"N-[(3R)-1-(2-Fluorophenyl)-4-oxo-3,4,6,7-tetrahydro[1,4]diazepino[6,7,1-hi]indol-3-yl]-1H-indole-2-carboxamide",438.5,C26H19FN4O2,"InChI=1S/C26H19FN4O2/c27-19-10-3-2-8-17(19)22-18-9-5-7-15-12-13-31(23(15)18)26(33)24(29-22)30-25(32)21-14-16-6-1-4-11-20(16)28-21/h1-11,14,24,28H,12-13H2,(H,30,32)/t24-/m0/s1",C1CN2C(=O)[C@@H](N=C(C3=CC=CC1=C32)C4=CC=CC=C4F)NC(=O)C5=CC6=CC=CC=C6N5,WKJDXKWFGJWGAS-DEOSSOPVSA-N,7,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10456222,Z-FY-Cho,446.5,C26H26N2O5,"InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)O)C=O)NC(=O)OCC3=CC=CC=C3,QVDJMLQSYRSZKC-UPVQGACJSA-N,9,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
10456516,Cinchonain-Ib,452.4,C24H20O9,"InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1",C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@H](CC(=O)O3)C4=CC(=C(C=C4)O)O)O)C5=CC(=C(C=C5)O)O)O,LKCOZWLUAKSRQM-IBUUURQNSA-N,6,2.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
10457167,CID 10457167,464.5,C28H32O6,"InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3/b17-10+",CC(=CCC/C(=C/CC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C,BRKFTRQHPIQVNO-LICLKQGHSA-N,1,7.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
10458621,Tapi-1,499.6,C26H37N5O5,"InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21+,22-/m0/s1",C[C@@H](C(=O)NCCN)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CC(C)C)CC(=O)NO,AWNBSWDIOCXWJW-WTOYTKOKSA-N,6,1.3,7,NA,NA,NA,NA,1,NA,NA,531,NA,NA,NA,NA,76,NA,NA,2,8
10458686,Ac-DNLD-CHO,501.5,C20H31N5O10,"InChI=1S/C20H31N5O10/c1-9(2)4-12(18(33)23-11(8-26)5-16(29)30)24-19(34)13(6-15(21)28)25-20(35)14(7-17(31)32)22-10(3)27/h8-9,11-14H,4-7H2,1-3H3,(H2,21,28)(H,22,27)(H,23,33)(H,24,34)(H,25,35)(H,29,30)(H,31,32)/t11-,12-,13-,14-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)C,XZGUQURUQBIHMG-XUXIUFHCSA-N,2,-3,1,NA,1,NA,NA,3,NA,NA,89,NA,89,NA,NA,266,NA,NA,3,5
10458835,(S)-Snap 5114,505.6,C30H35NO6,"InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1",COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCC[C@@H](C4)C(=O)O,VDLDUZLDZBVOAS-QFIPXVFZSA-N,7,2.4,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,82,NA,NA,163,NA,2,3
10459564,Atopaxar,527.6,C29H38FN3O5,"InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3",CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC,QWKAUGRRIXBIPO-UHFFFAOYSA-N,9,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
10461508,Volasertib,618.8,C34H50N8O3,"InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1",CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C,SXNJFOWDRLKDSF-XKHVUIRMSA-N,13,4.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,NA,2,2
10461815,Pha-665752,641.6,C32H34Cl2N4O4S,"InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1",CC1=C(NC(=C1C(=O)N2CCC[C@@H]2CN3CCCC3)C)/C=C\\4/C5=C(C=CC(=C5)S(=O)(=O)CC6=C(C=CC=C6Cl)Cl)NC4=O,OYONTEXKYJZFHA-SSHUPFPWSA-N,9,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
10462961,CID 10462961,783.9,C45H57N3O9,"InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37?,38?,39?/m0/s1",CC(C)C1C(=O)N([C@H](C(=O)OC(C(=O)N([C@H](C(=O)OC(C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C,GYSCAQFHASJXRS-ABKJGVMTSA-N,4,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
10466390,Dihydroxanthyletin,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-4,7-8H,5-6H2,1-2H3",CC1(CCC2=C(O1)C=C3C(=C2)C=CC(=O)O3)C,OHVLVQZSSLHFMS-UHFFFAOYSA-N,4,2.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10466989,Batatasin III,244.28,C15H16O3,"InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3",COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O,VYQXIUVIYICVCM-UHFFFAOYSA-N,9,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10468744,Methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate,277.33,C16H20FNO2,"InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3",CN1C2CCC1C(C(C2)C3=CC=C(C=C3)F)C(=O)OC,QUSLQENMLDRCTO-UHFFFAOYSA-N,2,2.7,NA,NA,1,2,NA,1,1,NA,NA,NA,85,169,NA,85,85,NA,4,5
10471037,"(2r)-N-[3-(Heptylamino)-3-Oxopropyl]-2,4-Dihydroxy-3,3-Dimethylbutanamide",316.44,C16H32N2O4,"InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-/m0/s1",CCCCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O,HHAVGBXLGVYXFF-AWEZNQCLSA-N,5,1.6,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
10471931,Shinorine,332.31,C13H20N2O8,"InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,15-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)",COC1=C(CC(CC1=NCC(=O)O)(CO)O)NC(CO)C(=O)O,HXQQNYSFSLBXQJ-UHFFFAOYSA-N,4,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
10471963,Glaucocalyxin A,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1",C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C,UCDVIBNDYLUWFP-MJTHGBBVSA-N,6,1.7,1,NA,NA,NA,NA,2,NA,NA,77,NA,NA,NA,NA,154,NA,NA,2,3
10473088,Resolvin E1,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1",CC[C@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O,AOPOCGPBAIARAV-OTBJXLELSA-N,10,2.4,3,1,NA,NA,NA,3,NA,NA,196,65,NA,NA,NA,196,NA,NA,3,7
10473209,"5-(3-Cyclobutyl-2,3,4,5-tetrahydro-1h-benzo[d]azepin-7-yloxy)-n-methylpyrazine-2-carboxamide",352.4,C20H24N4O2,"InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)",CNC(=O)C1=CN=C(C=N1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2,DGWKVXVCPCPOAK-UHFFFAOYSA-N,9,2.5,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
10473548,Pentolame,357.5,C23H35NO2,"InChI=1S/C23H35NO2/c1-23-12-11-19-18-8-6-17(26)15-16(18)5-7-20(19)21(23)9-10-22(23)24-13-3-2-4-14-25/h6,8,15,19-22,24-26H,2-5,7,9-14H2,1H3/t19-,20-,21+,22+,23+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCO)CCC4=C3C=CC(=C4)O,CYIRNKIFROUCMA-VROINQGHSA-N,4,4.7,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
10474479,N6-(4-Hydroxybenzyl)-adenosine,373.4,C17H19N5O5,"InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1",C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O,UGVIXKXYLBAZND-LSCFUAHRSA-N,7,0.8,NA,1,2,NA,NA,2,NA,NA,NA,87,173,NA,NA,173,NA,NA,3,5
10475115,Corynoxine,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15+,19+,22+/m1/s1",CC[C@@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-NRAMRBJXSA-N,6,2.3,3,NA,NA,4,NA,5,NA,NA,251,NA,NA,334,NA,418,NA,NA,3,12
10480940,7-Phloroeckol,496.4,C24H16O12,"InChI=1S/C24H16O12/c25-9-1-10(26)3-12(2-9)34-22-17(31)8-18(32)23-24(22)36-21-16(30)6-13(7-19(21)35-23)33-20-14(28)4-11(27)5-15(20)29/h1-8,25-32H",C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)O)O)O)O)O)O,JLEVVQRBEATTCM-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
10485791,Guanidinoneomycin,866.9,C29H58N18O13,"InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N=C(N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN=C(N)N)O)O)N=C(N)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN=C(N)N)O)O)N=C(N)N)O)O)N=C(N)N,PKRWVRYPYSMBDP-VCIWKGPPSA-N,7,-13.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10486131,Dynorphin A (1-8),981.2,C46H72N14O10,"InChI=1S/C46H72N14O10/c1-5-27(4)38(44(69)70)60-41(66)33(14-10-20-53-46(50)51)57-40(65)32(13-9-19-52-45(48)49)58-42(67)34(21-26(2)3)59-43(68)35(23-28-11-7-6-8-12-28)56-37(63)25-54-36(62)24-55-39(64)31(47)22-29-15-17-30(61)18-16-29/h6-8,11-12,15-18,26-27,31-35,38,61H,5,9-10,13-14,19-25,47H2,1-4H3,(H,54,62)(H,55,64)(H,56,63)(H,57,65)(H,58,67)(H,59,68)(H,60,66)(H,69,70)(H4,48,49,52)(H4,50,51,53)/t27-,31-,32-,33-,34-,35-,38-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,WRPLGMBDXVBPEG-VGXZEHLRSA-N,6,-3.7,1,NA,NA,3,NA,NA,1,NA,76,NA,NA,228,NA,NA,76,NA,3,5
10488443,"1H-Indole-5,6-dicarboxylic Acid",205.17,C10H7NO4,"InChI=1S/C10H7NO4/c12-9(13)6-3-5-1-2-11-8(5)4-7(6)10(14)15/h1-4,11H,(H,12,13)(H,14,15)",C1=CNC2=CC(=C(C=C21)C(=O)O)C(=O)O,PNVCIIKITUURBZ-UHFFFAOYSA-N,2,1.1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
10492375,5-Carboxy-2'-deoxyuridine,272.21,C10H12N2O7,"InChI=1S/C10H12N2O7/c13-3-6-5(14)1-7(19-6)12-2-4(9(16)17)8(15)11-10(12)18/h2,5-7,13-14H,1,3H2,(H,16,17)(H,11,15,18)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(=O)O)CO)O,GAGYTXTVUMXAOC-RRKCRQDMSA-N,4,-1.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
10502557,Garcinoic acid,426.6,C27H38O4,"InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+",CC1=CC(=CC2=C1OC(CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/C(=O)O)O,QOFWRHWADNWKSU-PWSCZGNTSA-N,4,7.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10502865,Inflexin,432.5,C24H32O7,"InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1",CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=C,LSJBRRZMOVGSIZ-XRBPMINJSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10511762,L-Factor,186.25,C10H18O3,"InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1",CCCCC[C@@H]([C@@H]1CCC(=O)O1)O,WPWMAIDTZPLUGB-IUCAKERBSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10513376,"1(4H)-Pyridinepropanoic acid, 3-hydroxy-2-methyl-4-oxo-, ethyl ester",225.24,C11H15NO4,"InChI=1S/C11H15NO4/c1-3-16-10(14)5-7-12-6-4-9(13)11(15)8(12)2/h4,6,15H,3,5,7H2,1-2H3",CCOC(=O)CCN1C=CC(=O)C(=C1C)O,SIPVUGNHQRPDCV-UHFFFAOYSA-N,6,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
10521421,"4-(2-Chloro-10h-Phenoxazin-10-Yl)-N,N-Diethylbutan-1-Amine",344.9,C20H25ClN2O,"InChI=1S/C20H25ClN2O/c1-3-22(4-2)13-7-8-14-23-17-9-5-6-10-19(17)24-20-12-11-16(21)15-18(20)23/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3",CCN(CC)CCCCN1C2=CC=CC=C2OC3=C1C=C(C=C3)Cl,GYBXAGDWMCJZJK-UHFFFAOYSA-N,7,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10523409,Oxadiazoles,373.6,C15H8Cl3FN2O2,"InChI=1S/C15H8Cl3FN2O2/c16-8-1-3-9(4-2-8)22-7-14-20-21-15(23-14)10-5-13(19)12(18)6-11(10)17/h1-6H,7H2",C1=CC(=CC=C1OCC2=NN=C(O2)C3=CC(=C(C=C3Cl)Cl)F)Cl,FRYPWUYDPUBMRU-UHFFFAOYSA-N,5,4.9,4,NA,NA,NA,NA,1,NA,NA,286,NA,NA,NA,NA,72,NA,NA,2,5
10539503,2-{4-[(4-Amino-2-Methylpyrimidin-5-Yl)methyl]-3-Methylthiophen-2-Yl}ethanol,263.36,C13H17N3OS,"InChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16)",CC1=C(SC=C1CC2=CN=C(N=C2N)C)CCO,HLBXMICRXICHJQ-UHFFFAOYSA-N,8,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10545295,Nijmegen-1,343.29,C17H13NO7,"InChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3/b12-8-/t13-/m1/s1",CC1=C[C@@H](OC1=O)O/C=C(/C(=O)OC)\\N2C(=O)C3=CC=CC=C3C2=O,UBVNIMAEIBGUEL-LLBKUYECSA-N,3,1.6,NA,2,NA,1,NA,NA,NA,NA,NA,154,NA,77,NA,NA,NA,NA,2,3
10547782,2-[4-(Dimethylamino)phenyl]-6-iodobenzothiazole,380.2,C15H13IN2S,"InChI=1S/C15H13IN2S/c1-18(2)12-6-3-10(4-7-12)15-17-13-8-5-11(16)9-14(13)19-15/h3-9H,1-2H3",CN(C)C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)I,FGQRNGPGBIJMET-UHFFFAOYSA-N,7,5,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,NA,NA,NA,1,4
10557926,Parishin,996.9,C45H56O25,"InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2/t27-,28-,29-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43-/m1/s1",C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O,WYKQPGOKTKQHQG-SHGJSZTHSA-N,4,-3,1,1,1,NA,NA,NA,NA,NA,83,83,83,NA,NA,NA,NA,NA,3,3
10596625,N-Arachidonoyl-L-Serine,391.5,C23H37NO4,"InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CO)C(=O)O,FQUVPTVNRMUOPO-UPQKDGGNSA-N,6,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
10606253,Tripinamide,1152.3,C64H73N13O8,"InChI=1S/C64H73N13O8/c1-72(54(78)33-9-7-17-35-65-42-56(80)75-51-30-14-11-24-45(51)62(83)69-48-27-21-36-66-59(48)75)39-18-5-3-4-6-19-40-73(2)55(79)34-10-8-20-41-74(43-57(81)76-52-31-15-12-25-46(52)63(84)70-49-28-22-37-67-60(49)76)44-58(82)77-53-32-16-13-26-47(53)64(85)71-50-29-23-38-68-61(50)77/h11-16,21-32,36-38,65H,3-10,17-20,33-35,39-44H2,1-2H3,(H,69,83)(H,70,84)(H,71,85)",CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3)CC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6)C(=O)CCCCCNCC(=O)N7C8=CC=CC=C8C(=O)NC9=C7N=CC=C9,UDULQKDYBPGEMG-UHFFFAOYSA-N,5,5.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10620726,"(5Z,8Z,11Z,14Z)-N-(2-Hydroxyphenyl)icosa-5,8,11,14-tetraenamide",395.6,C26H37NO2,"InChI=1S/C26H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26(29)27-24-21-19-20-22-25(24)28/h6-7,9-10,12-13,15-16,19-22,28H,2-5,8,11,14,17-18,23H2,1H3,(H,27,29)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NC1=CC=CC=C1O,QVZOWUCARQBOOX-DOFZRALJSA-N,5,7.2,NA,NA,1,1,NA,1,NA,NA,NA,NA,89,89,NA,89,NA,NA,3,3
10620866,"2,4,6-Cycloheptatrien-1-one, 2,3,7-trimethoxy-4,6-di-(3-cyanophenyl)-",398.4,C24H18N2O4,"InChI=1S/C24H18N2O4/c1-28-22-19(17-8-4-6-15(10-17)13-25)12-20(18-9-5-7-16(11-18)14-26)23(29-2)24(30-3)21(22)27/h4-12H,1-3H3",COC1=C(C(=O)C(=C(C=C1C2=CC=CC(=C2)C#N)C3=CC=CC(=C3)C#N)OC)OC,JZCXVCQBYJIHPJ-UHFFFAOYSA-N,1,3.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
10634426,N~2~-Acetyl-N-Benzyl-O-Methyl-L-Serinamide,250.29,C13H18N2O3,"InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m0/s1",CC(=O)N[C@@H](COC)C(=O)NCC1=CC=CC=C1,VPPJLAIAVCUEMN-LBPRGKRZSA-N,10,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
10638446,"2-(2-Hexylphenyl)-2,3-dihydro-1H-isoindole-1,3-dione",307.4,C20H21NO2,"InChI=1S/C20H21NO2/c1-2-3-4-5-10-15-11-6-9-14-18(15)21-19(22)16-12-7-8-13-17(16)20(21)23/h6-9,11-14H,2-5,10H2,1H3",CCCCCCC1=CC=CC=C1N2C(=O)C3=CC=CC=C3C2=O,USXHUJLIZBGCGH-UHFFFAOYSA-N,4,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
10640609,N-P-Methoxy Cinnamoyl Serotonin,336.4,C20H20N2O3,"InChI=1S/C20H20N2O3/c1-25-17-6-2-14(3-7-17)4-9-20(24)21-11-10-15-13-22-19-8-5-16(23)12-18(15)19/h2-9,12-13,22-23H,10-11H2,1H3,(H,21,24)/b9-4+",COC1=CC=C(C=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O,UXBDRKNYXUPWEL-RUDMXATFSA-N,5,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10641320,"2,2-Bis(1H-indole-3-yl)-4-methylpentanoic acid",346.4,C22H22N2O2,"InChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26)",CC(C)CC(C1=CNC2=CC=CC=C21)(C3=CNC4=CC=CC=C43)C(=O)O,WVXVAVCGGZLUNU-UHFFFAOYSA-N,4,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10654891,"1-Pyridin-3-yl-1,4-diazepane",177.25,C10H15N3,"InChI=1S/C10H15N3/c1-3-10(9-12-4-1)13-7-2-5-11-6-8-13/h1,3-4,9,11H,2,5-8H2",C1CNCCN(C1)C2=CN=CC=C2,JBOVXXZNZSULJJ-UHFFFAOYSA-N,9,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10656246,"2,4,6-Cycloheptatrien-1-one, 2-methoxy-7-(5-pyrimidinyl)-",214.22,C12H10N2O2,"InChI=1S/C12H10N2O2/c1-16-11-5-3-2-4-10(12(11)15)9-6-13-8-14-7-9/h2-8H,1H3",COC1=CC=CC=C(C1=O)C2=CN=CN=C2,KMLYWDTUPPVTJG-UHFFFAOYSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10657292,Methyl (S)-phenyl[(S)-piperidin-2-yl]acetate,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m0/s1",COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2,DUGOZIWVEXMGBE-STQMWFEESA-N,8,0.2,5,1,NA,6,NA,3,4,NA,303,61,NA,364,NA,182,243,NA,5,19
10666340,"4,5-Diaminofluorescein",362.3,C20H14N2O5,"InChI=1S/C20H14N2O5/c21-15-7-11-14(8-16(15)22)20(27-19(11)25)12-3-1-9(23)5-17(12)26-18-6-10(24)2-4-13(18)20/h1-8,23-24H,21-22H2",C1=CC2=C(C=C1O)OC3=C(C24C5=CC(=C(C=C5C(=O)O4)N)N)C=CC(=C3)O,LTYUPYUWXRTNFQ-UHFFFAOYSA-N,6,2.1,14,NA,3,12,NA,18,NA,NA,871,NA,187,747,NA,1120,NA,NA,4,47
10668061,"2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine",389.4,C20H19N7O2,"InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)",COC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5,AEULVFLPCJOBCE-UHFFFAOYSA-N,10,2.7,NA,NA,3,7,NA,2,2,NA,NA,NA,234,545,NA,156,156,NA,4,14
10668211,"(3R,5R)-5-[2-[2-[2-(3-Methoxyphenyl)ethyl]phenoxy]ethyl]-1-methyl-3-pyrrolidinol",355.5,C22H29NO3,"InChI=1S/C22H29NO3/c1-23-16-20(24)15-19(23)12-13-26-22-9-4-3-7-18(22)11-10-17-6-5-8-21(14-17)25-2/h3-9,14,19-20,24H,10-13,15-16H2,1-2H3/t19-,20-/m1/s1",CN1C[C@@H](C[C@H]1CCOC2=CC=CC=C2CCC3=CC(=CC=C3)OC)O,AFZLABYDOCWQBQ-WOJBJXKFSA-N,5,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10670001,5-Methoxyjusticidin A,424.4,C23H20O8,"InChI=1S/C23H20O8/c1-25-16-8-12-17(11-5-6-14-15(7-11)31-10-30-14)18-13(9-29-23(18)24)20(26-2)19(12)22(28-4)21(16)27-3/h5-8H,9-10H2,1-4H3",COC1=C(C(=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC)OC,JZLOANXPTOXARG-UHFFFAOYSA-N,4,3.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
10670183,Tropantiol,428.1,C21H34ClN3S2,"InChI=1S/C21H34ClN3S2/c1-24-18-6-7-21(24)20(15-25(11-13-27)10-8-23-9-12-26)19(14-18)16-2-4-17(22)5-3-16/h2-5,18-21,23,26-27H,6-15H2,1H3/t18-,19+,20-,21+/m0/s1",CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)CN(CCNCCS)CCS,HZLFSOZSLFKJKA-JSXRDJHFSA-N,4,3.8,3,5,1,120,7,18,63,3,195,326,65,7818,456,1173,4104,195,8,220
10672568,Diphenylpropylamine,211.3,C15H17N,"InChI=1S/C15H17N/c1-2-13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3",CCCN(C1=CC=CC=C1)C2=CC=CC=C2,BCFKYKHGGFAUAF-UHFFFAOYSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10673568,Spliceostatin A,521.6,C28H43NO8,"InChI=1S/C28H43NO8/c1-17(9-12-24-26(32)28(16-34-28)15-27(6,33-7)37-24)8-11-23-18(2)14-22(20(4)36-23)29-25(31)13-10-19(3)35-21(5)30/h8-10,12-13,18-20,22-24,26,32H,11,14-16H2,1-7H3,(H,29,31)/b12-9+,13-10-,17-8+/t18-,19-,20+,22+,23-,24+,26+,27-,28+/m0/s1",C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)OC)CO3)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C,XKSGIJNRMWHQIQ-CGPJBNNXSA-N,5,2.6,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
10676408,CID 10676408,728.6,C32H40O19,"InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1",C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,PMVCHAWVCIWVLP-KDSCYBBXSA-N,3,-2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
10685477,"(3R,4R)-3,4-Bis[(3-hydroxyphenyl)methyl]oxolan-2-one",298.3,C18H18O4,"InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m0/s1",C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O,HVDGDHBAMCBBLR-WMLDXEAASA-N,9,3.3,1,1,NA,1,NA,4,NA,NA,63,63,NA,63,NA,250,NA,NA,4,7
10687292,Cytosporone B,322.4,C18H26O5,"InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3",CCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC,UVVWQQKSNZLUQA-UHFFFAOYSA-N,10,4.6,1,NA,NA,3,NA,2,NA,NA,77,NA,NA,232,NA,155,NA,NA,3,6
10694305,"1,3,5-Tris(4-carboxyphenyl)benzene",438.4,C27H18O6,"InChI=1S/C27H18O6/c28-25(29)19-7-1-16(2-8-19)22-13-23(17-3-9-20(10-4-17)26(30)31)15-24(14-22)18-5-11-21(12-6-18)27(32)33/h1-15H,(H,28,29)(H,30,31)(H,32,33)",C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C(=O)O,SATWKVZGMWCXOJ-UHFFFAOYSA-N,5,5.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10700345,Withanoside V,766.9,C40H62O14,"InChI=1S/C40H62O14/c1-17-12-26(52-36(49)18(17)2)19(3)23-8-9-24-22-7-6-20-13-21(14-29(42)40(20,5)25(22)10-11-39(23,24)4)51-38-35(48)33(46)31(44)28(54-38)16-50-37-34(47)32(45)30(43)27(15-41)53-37/h6,19,21-35,37-38,41-48H,7-16H2,1-5H3/t19-,21+,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)C,ZBLWKSUMHLVXAM-KFJRISAASA-N,4,1.7,1,NA,NA,NA,NA,2,NA,NA,86,NA,NA,NA,NA,172,NA,NA,2,3
10701737,Onjisaponin F,1589.7,C75H112O36,"InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)OC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC,HDLNHPZHTNFCNP-JJEFWQELSA-N,4,-1.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10709450,3beta-Hydroxy-5beta-androstane-17beta-carbonitrile,301.5,C20H31NO,"InChI=1S/C20H31NO/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h13-18,22H,3-11H2,1-2H3/t13-,14-,15+,16+,17+,18+,19+,20-/m1/s1",C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C#N)C)O,DVTDUTYENPZLFP-VZYSULFJSA-N,4,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
10709581,4-Benzyl-1-(4-phenylbut-3-ynyl)piperidine,303.4,C22H25N,"InChI=1S/C22H25N/c1-3-9-20(10-4-1)11-7-8-16-23-17-14-22(15-18-23)19-21-12-5-2-6-13-21/h1-6,9-10,12-13,22H,8,14-19H2",C1CN(CCC1CC2=CC=CC=C2)CCC#CC3=CC=CC=C3,JKHKJUWIHNVFFI-UHFFFAOYSA-N,5,5.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10713668,Geniculol,362.4,C20H26O6,"InChI=1S/C20H26O6/c1-17-6-4-7-19(3)13(17)11(25-16(17)23)9-10-14-18(2,8-5-12(21)26-14)15(22)20(10,19)24/h9,11,13-15,22,24H,4-8H2,1-3H3/t11-,13+,14+,15+,17+,18+,19+,20-/m1/s1",C[C@]12CCC[C@]3([C@H]1[C@@H](C=C4[C@]3([C@H]([C@@]5([C@H]4OC(=O)CC5)C)O)O)OC2=O)C,JMAPMWNXFJANPJ-OTLMSYBKSA-N,4,0.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,1,2
10718000,Apicularen A,441.5,C25H31NO6,"InChI=1S/C25H31NO6/c1-2-3-4-5-11-23(29)26-12-7-9-19-16-21-15-18(27)14-20(31-21)13-17-8-6-10-22(28)24(17)25(30)32-19/h3-8,10-12,18-21,27-28H,2,9,13-16H2,1H3,(H,26,29)/b4-3-,11-5-,12-7+/t18-,19+,20+,21-/m1/s1",CC/C=C\\C=C/C(=O)N/C=C/C[C@H]1C[C@H]2C[C@@H](C[C@@H](O2)CC3=C(C(=CC=C3)O)C(=O)O1)O,MVOORUCGKRDJFW-ZZBSXQHZSA-N,9,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10723894,Mmad,771.1,C41H66N6O6S,"InChI=1S/C41H66N6O6S/c1-12-27(6)36(46(9)41(51)35(26(4)5)45-39(50)34(42-8)25(2)3)32(52-10)24-33(48)47-21-16-19-31(47)37(53-11)28(7)38(49)44-30(40-43-20-22-54-40)23-29-17-14-13-15-18-29/h13-15,17-18,20,22,25-28,30-32,34-37,42H,12,16,19,21,23-24H2,1-11H3,(H,44,49)(H,45,50)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1",CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC,BLUGYPPOFIHFJS-UUFHNPECSA-N,7,5.3,1,NA,1,1,NA,NA,NA,NA,71,NA,71,71,NA,NA,NA,NA,3,3
10724471,Digalactosyldiacylglycerol,917.2,C49H88O15,"InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(52)62-37(34-59-40(51)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC,QZXMUPATKGLZAP-DXLAUQRQSA-N,3,9.8,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
10730081,"8-[(2R,3S)-3-Heptyloxiran-2-yl]oct-1-en-4,6-diyn-3-ol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,15-18H,2-3,5-7,10,13-14H2,1H3/t15?,16-,17+/m0/s1",CCCCCCC[C@H]1[C@H](O1)CC#CC#CC(C=C)O,GVLDSGIQZAFIAN-LRUHZDSUSA-N,3,4.5,2,NA,NA,NA,NA,3,NA,NA,157,NA,NA,NA,NA,236,NA,NA,2,5
10741033,Unii-cvo3TI9K02,425.3,C19H24INO2,"InChI=1S/C19H24INO2/c1-13-4-6-14(7-5-13)16-12-15-8-9-17(18(16)19(22)23-2)21(15)11-3-10-20/h3-7,10,15-18H,8-9,11-12H2,1-2H3/b10-3+/t15-,16+,17+,18-/m0/s1",CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/I,YYCOWMQMXNLRHZ-DXWKFQSLSA-N,6,4.1,1,2,NA,35,2,13,15,3,73,146,NA,2553,146,948,1094,219,7,71
10745352,5-[2-{4-[2-(3-Carboxy-4-methoxyphenyl)-(E)-1-ethenyl]-2-iodophenyl}-(E)-1-ethenyl]-2-methoxybenzoic acid,556.3,C26H21IO6,"InChI=1S/C26H21IO6/c1-32-23-11-7-16(13-20(23)25(28)29)3-4-18-6-10-19(22(27)15-18)9-5-17-8-12-24(33-2)21(14-17)26(30)31/h3-15H,1-2H3,(H,28,29)(H,30,31)/b4-3+,9-5+",COC1=C(C=C(C=C1)/C=C/C2=CC(=C(C=C2)/C=C/C3=CC(=C(C=C3)OC)C(=O)O)I)C(=O)O,VBKPAELBRQCOJD-PRKJJMSOSA-N,7,6.1,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
10748995,H-Phe-(R)-gly-gly-phe-thr-gly-ala-arg-lys-ser-ala-arg-lys-NH2,1381.6,C61H100N22O15,"InChI=1S/C61H100N22O15/c1-34(75-47(87)32-74-59(98)49(36(3)85)83-57(96)44(29-38-18-8-5-9-19-38)77-48(88)31-72-46(86)30-73-53(92)39(64)28-37-16-6-4-7-17-37)51(90)79-43(23-15-27-71-61(68)69)55(94)81-41(21-11-13-25-63)56(95)82-45(33-84)58(97)76-35(2)52(91)80-42(22-14-26-70-60(66)67)54(93)78-40(50(65)89)20-10-12-24-62/h4-9,16-19,34-36,39-45,49,84-85H,10-15,20-33,62-64H2,1-3H3,(H2,65,89)(H,72,86)(H,73,92)(H,74,98)(H,75,87)(H,76,97)(H,77,88)(H,78,93)(H,79,90)(H,80,91)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,70)(H4,68,",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)N)O,RHMALYOXPBRJBG-WXHCCQJTSA-N,3,-7,NA,1,NA,NA,NA,NA,2,NA,NA,75,NA,NA,NA,NA,150,NA,2,3
10750517,"2,4,6-Cycloheptatrien-1-one, 2-hydroxy-3-(5-pyrimidinyl)-",200.19,C11H8N2O2,"InChI=1S/C11H8N2O2/c14-10-4-2-1-3-9(11(10)15)8-5-12-7-13-6-8/h1-7H,(H,14,15)",C1=CC(=C(C(=O)C=C1)O)C2=CN=CN=C2,KEXDFAOKANYWLJ-UHFFFAOYSA-N,2,0.9,7,3,NA,1,NA,1,NA,NA,495,212,NA,71,NA,71,NA,NA,4,12
10756990,4-[3-(4-Benzylpiperidino)-1-propynyl]phenol,305.4,C21H23NO,"InChI=1S/C21H23NO/c23-21-10-8-18(9-11-21)7-4-14-22-15-12-20(13-16-22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,23H,12-17H2",C1CN(CCC1CC2=CC=CC=C2)CC#CC3=CC=C(C=C3)O,YZFVGINTZAFMNW-UHFFFAOYSA-N,5,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10759784,"Methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate",343.29,C17H13NO7,"InChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3/b12-8-",CC1=CC(OC1=O)O/C=C(/C(=O)OC)\\N2C(=O)C3=CC=CC=C3C2=O,UBVNIMAEIBGUEL-WQLSENKSSA-N,2,1.6,NA,2,NA,1,NA,NA,NA,NA,NA,154,NA,77,NA,NA,NA,NA,2,3
10765787,Xanthostigmine,446.5,C26H26N2O5,"InChI=1S/C26H26N2O5/c1-27-26(30)32-20-8-5-7-18(15-20)17-28(2)13-6-14-31-19-11-12-22-24(16-19)33-23-10-4-3-9-21(23)25(22)29/h3-5,7-12,15-16H,6,13-14,17H2,1-2H3,(H,27,30)",CNC(=O)OC1=CC=CC(=C1)CN(C)CCCOC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4O3,DNSUFPJFKSCBRT-UHFFFAOYSA-N,8,4.4,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
10775442,Gardenamide,223.22,C11H13NO4,"InChI=1S/C11H13NO4/c1-16-11(15)8-4-12-10(14)9-6(5-13)2-3-7(8)9/h2,4,7,9,13H,3,5H2,1H3,(H,12,14)/t7-,9-/m1/s1",COC(=O)C1=CNC(=O)[C@H]2[C@@H]1CC=C2CO,JKUVCURZAWEADG-VXNVDRBHSA-N,2,-1.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10787968,N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]hexadecanamide,414.6,C26H42N2O2,"InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30)",CCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=C(C=C2)O,AKQOZSXOPVLUHA-UHFFFAOYSA-N,5,7.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,96,NA,96,96,NA,3,3
10789705,Hovetrichoside C,450.4,C21H22O11,"InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1",C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,KJIWCKSQHHNTTL-CTAUWVKESA-N,6,-0.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
10789991,Lucidadiol,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1",C[C@H](CC/C=C(\\C)/CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C,AZPOACUDFJKUHJ-GPEQXWBKSA-N,6,6.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
10794663,Stenophyllol B,680.7,C42H32O9,"InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-28(13-25(46)16-31(36)49)39-35(20-3-9-23(44)10-4-20)37-29(14-26(47)17-32(37)50)41-38-30(40(34)39)15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21/h1-18,34-35,39-50H/t34-,35+,39-,40+,41+,42-/m0/s1",C1=CC(=CC=C1[C@@H]2[C@@H]3[C@H]([C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=CC(=CC3=C56)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C2C(=CC(=C9)O)O)O,UXHSAOFTHSNXMK-RHTQMFJXSA-N,1,6.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
10796739,(4-Aminopyridin-3-yl)methanol,124.14,C6H8N2O,"InChI=1S/C6H8N2O/c7-6-1-2-8-3-5(6)4-9/h1-3,9H,4H2,(H2,7,8)",C1=CN=CC(=C1N)CO,WNBVEYMTVDMSFZ-UHFFFAOYSA-N,5,-0.2,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,3
10803775,6-Chloro-2-iodo-9-methylpurine,294.48,C6H4ClIN4,"InChI=1S/C6H4ClIN4/c1-12-2-9-3-4(7)10-6(8)11-5(3)12/h2H,1H3",CN1C=NC2=C1N=C(N=C2Cl)I,MCPHMGIKAAMGNY-UHFFFAOYSA-N,2,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10813969,Isoquercitin,464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-LQSBFMDOSA-N,7,0.4,10,1,2,8,NA,11,NA,NA,623,62,125,498,NA,685,NA,NA,5,32
10817289,"[(1S,2R,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,7,9-Triacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate",594.6,C30H42O12,"InChI=1S/C30H42O12/c1-9-10-23(35)40-20-11-14(2)12-22-30(29(8,42-30)27(36)41-22)26(39-18(6)33)24-15(3)19(34)13-21(37-16(4)31)28(24,7)25(20)38-17(5)32/h12,15,19-22,24-26,34H,9-11,13H2,1-8H3/b14-12-/t15-,19-,20-,21-,22-,24+,25+,26+,28-,29-,30-/m0/s1",CCCC(=O)O[C@H]1C/C(=C\\[C@H]2[C@]3([C@@H]([C@H]4[C@H]([C@H](C[C@@H]([C@@]4([C@@H]1OC(=O)C)C)OC(=O)C)O)C)OC(=O)C)[C@@](O3)(C(=O)O2)C)/C,DOJARKZHQUCCCD-JFRQKETJSA-N,2,2.2,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
10818530,"Boc-Val-Ile[(S)-4-Amino-2,2-Difluoro-3-Oxo-Pentanoyl]-Val-Ile-OMe",705.8,C33H57F2N5O9,"InChI=1S/C33H57F2N5O9/c1-14-18(7)23(37-27(43)22(17(5)6)40-31(47)49-32(10,11)12)28(44)36-20(9)25(41)33(34,35)30(46)39-21(16(3)4)26(42)38-24(19(8)15-2)29(45)48-13/h16-24H,14-15H2,1-13H3,(H,36,44)(H,37,43)(H,38,42)(H,39,46)(H,40,47)/t18-,19-,20-,21-,22-,23-,24-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)C(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)OC)(F)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C,BZPZKKSYPNZRTG-LQDRYOBXSA-N,1,5.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10838895,Epothilone,493.7,C26H39NO6S,"InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22+,24-/m0/s1",C[C@H]1CCC[C@@H]2[C@@H](O2)C[C@H](OC(=O)C[C@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C,HESCAJZNRMSMJG-DEEJXTFZSA-N,6,4,3,NA,NA,NA,NA,4,NA,NA,196,NA,NA,NA,NA,261,NA,NA,2,7
10843733,Amyloid beta-peptide(25-35),1060.3,C45H81N13O14S,"InChI=1S/C45H81N13O14S/c1-9-24(5)36(43(69)50-21-35(63)52-29(17-23(3)4)40(66)55-28(45(71)72)14-16-73-8)58-44(70)37(25(6)10-2)57-38(64)26(7)51-34(62)20-49-39(65)27(13-11-12-15-46)54-41(67)30(18-32(48)60)56-42(68)31(22-59)53-33(61)19-47/h23-31,36-37,59H,9-22,46-47H2,1-8H3,(H2,48,60)(H,49,65)(H,50,69)(H,51,62)(H,52,63)(H,53,61)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,70)(H,71,72)/t24-,25-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CN,WIHBNMPFWRHGDF-SLVFWPMISA-N,6,-4.9,125,9,NA,5,NA,30,1,NA,8423,606,NA,337,NA,2021,67,NA,5,170
10855299,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?/t31?,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](/C(=C/C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-FMWCMCMSSA-N,0,-3.9,280,396,6,107,1,139,21,6,11123,15731,239,4251,40,5522,837,239,8,956
10856530,Leptomerine,201.26,C13H15NO,"InChI=1S/C13H15NO/c1-3-6-10-9-13(15)11-7-4-5-8-12(11)14(10)2/h4-5,7-9H,3,6H2,1-2H3",CCCC1=CC(=O)C2=CC=CC=C2N1C,HHCLDHNLTJDYEN-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10856614,alpha-Selinene,204.35,C15H24,"InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1",CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(=C)C)C,OZQAPQSEYFAMCY-QLFBSQMISA-N,7,5.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
10863369,(R)-[11C]-Verapamil,453.6,C27H38N2O4,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1/i3-1",CC(C)[C@@](CCCN([11CH3])CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,SGTNSNPWRIOYBX-HUHUVLBOSA-N,3,3.8,5,NA,NA,1,NA,4,NA,NA,411,NA,NA,82,NA,329,NA,NA,3,10
10869981,Fluoroestradiol F-18,289.4,C18H23FO2,"InChI=1S/C18H23FO2/c1-18-7-6-13-12-5-3-11(20)8-10(12)2-4-14(13)15(18)9-16(19)17(18)21/h3,5,8,13-17,20-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i19-1",C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)[18F])CCC4=C3C=CC(=C4)O,KDLLNMRYZGUVMA-ZYMZXAKXSA-N,8,3.5,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
10871914,"3-(3-Hydroxy-propylsulfanyl)-6,6-dimethyl-1-thiazol-2-yl-6,7-dihydro-5H-benzo[c]thiophen-4-one",353.5,C16H19NO2S3,"InChI=1S/C16H19NO2S3/c1-16(2)8-10-12(11(19)9-16)15(21-6-3-5-18)22-13(10)14-17-4-7-20-14/h4,7,18H,3,5-6,8-9H2,1-2H3",CC1(CC2=C(SC(=C2C(=O)C1)SCCCO)C3=NC=CS3)C,CAJUSRIHDIZNNF-UHFFFAOYSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10878167,"1-Pyrrolidinyloxy, 3-(methoxycarbonyl)-2,2,5,5-tetramethyl-",200.25,C10H18NO3,"InChI=1S/C10H18NO3/c1-9(2)6-7(8(12)14-5)10(3,4)11(9)13/h7H,6H2,1-5H3",CC1(CC(C(N1[O])(C)C)C(=O)OC)C,MZCJOXPCRWIKNU-UHFFFAOYSA-N,4,1,1,NA,NA,NA,NA,2,NA,NA,87,NA,NA,NA,NA,173,NA,NA,2,3
10878512,3-O-Methyldopa d3,214.23,C10H13NO4,"InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1/i1D3",[2H]C([2H])([2H])OC1=C(C=CC(=C1)C[C@@H](C(=O)O)N)O,PFDUUKDQEHURQC-LNEZGBMJSA-N,1,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
10881804,Kanzonol B,322.4,C20H18O4,"InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+",CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)C,TUHJQMZJOMZXJO-XVNBXDOJSA-N,6,4.5,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
10884218,Schisandrin A,416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m1/s1",C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)OC)OC)OC,JEJFTTRHGBKKEI-ZIAGYGMSSA-N,3,5.3,3,1,NA,1,NA,2,NA,NA,218,73,NA,73,NA,145,NA,NA,4,7
10887985,"(3S)-3,7-Dimethylocta-1,6-diene",138.25,C10H18,"InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m1/s1",C[C@@H](CCC=C(C)C)C=C,FUDNBFMOXDUIIE-SNVBAGLBSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
10888060,2-Azidobenzaldehyde,147.13,C7H5N3O,InChI=1S/C7H5N3O/c8-10-9-7-4-2-1-3-6(7)5-11/h1-5H,C1=CC=C(C(=C1)C=O)N=[N+]=[N-],NHTBGGLIHGSCFA-UHFFFAOYSA-N,5,2.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10888078,Xylofuranose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1",C([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O,HMFHBZSHGGEWLO-IOVATXLUSA-N,5,-2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
10888648,Tert-Butyl 5-oxo-L-prolinate,185.22,C9H15NO3,"InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1",CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1,QXGSPAGZWRTTOT-LURJTMIESA-N,5,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10888828,2-(1-Benzofuran-2-yl)pyridine,195.22,C13H9NO,InChI=1S/C13H9NO/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11/h1-9H,C1=CC=C2C(=C1)C=C(O2)C3=CC=CC=N3,DZYGAGZGZOLVCI-UHFFFAOYSA-N,3,3,4,NA,NA,NA,NA,1,NA,NA,347,NA,NA,NA,NA,87,NA,NA,2,5
10890081,"1,2-Ethanediamine, N,N-bis(2-pyridinylmethyl)-",242.32,C14H18N4,"InChI=1S/C14H18N4/c15-7-10-18(11-13-5-1-3-8-16-13)12-14-6-2-4-9-17-14/h1-6,8-9H,7,10-12,15H2",C1=CC=NC(=C1)CN(CCN)CC2=CC=CC=N2,PLMFCAGWTCKBCA-UHFFFAOYSA-N,3,0.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10896821,"[(1R)-1-[(1R,5R,6S,9S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate",538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29+,30+,31+/m1/s1",CC1=CNC(=C1C(=O)O[C@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-ARGJWPBQSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
10899096,6beta-Acetoxynortropane,169.22,C9H15NO2,"InChI=1S/C9H15NO2/c1-6(11)12-9-5-7-3-2-4-8(9)10-7/h7-10H,2-5H2,1H3/t7-,8+,9-/m0/s1",CC(=O)O[C@H]1C[C@@H]2CCC[C@H]1N2,HHXDJDWQQPSWHW-YIZRAAEISA-N,2,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
10900639,Benzopentathiepin,236.4,C6H4S5,InChI=1S/C6H4S5/c1-2-4-6-5(3-1)7-9-11-10-8-6/h1-4H,C1=CC=C2C(=C1)SSSSS2,MZPMZGVDRSKLAJ-UHFFFAOYSA-N,2,3.4,2,NA,NA,NA,NA,2,NA,NA,179,NA,NA,NA,NA,179,NA,NA,2,4
10904292,"1,7-Bis(4-hydroxy-3-methoxyphenyl)-1,4,6-heptatrien-3-one",352.4,C21H20O5,"InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3+,6-4+,10-7+",COC1=C(C=CC(=C1)/C=C/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,JUDCTVXWYFNGQQ-FQXJPFFWSA-N,8,4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10906239,Azadirone,436.6,C28H36O4,"InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1",CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C,XXIKKMLIDXLAIK-RFKFVWFBSA-N,6,5.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
10907699,"4-Nitrophenyl N,N'-diacetyl-beta-D-chitobioside",545.5,C22H31N3O13,"InChI=1S/C22H31N3O13/c1-9(28)23-15-18(31)17(30)13(7-26)36-22(15)38-20-14(8-27)37-21(16(19(20)32)24-10(2)29)35-12-5-3-11(4-6-12)25(33)34/h3-6,13-22,26-27,30-32H,7-8H2,1-2H3,(H,23,28)(H,24,29)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OC3=CC=C(C=C3)[N+](=O)[O-])CO)CO)O)O,HWBFEVWOQMUQIE-MVEDJEFUSA-N,2,-2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10910934,3-(2-Pyridin-2-ylethynyl)-5-(tritritiomethoxy)pyridine,216.25,C13H10N2O,"InChI=1S/C13H10N2O/c1-16-13-8-11(9-14-10-13)5-6-12-4-2-3-7-15-12/h2-4,7-10H,1H3/i1T3",[3H]C([3H])([3H])OC1=CN=CC(=C1)C#CC2=CC=CC=N2,VRTFKUFTEWQHDD-RLXJOQACSA-N,7,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10912512,"4-O,6-O-Benzylidene-alpha-D-glucopyranose",268.26,C13H16O6,"InChI=1S/C13H16O6/c14-9-10(15)12(16)18-8-6-17-13(19-11(8)9)7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10-,11-,12+,13?/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)OC(O1)C3=CC=CC=C3,FOLRUCXBTYDAQK-FKOWKCPWSA-N,3,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10912909,Eurycomine E,280.28,C16H12N2O3,"InChI=1S/C16H12N2O3/c1-17-6-5-11-10-4-3-9(21-2)7-12(10)18-15(11)13(17)8-14(19)16(18)20/h3-8H,1-2H3",CN1C=CC2=C3C1=CC(=O)C(=O)N3C4=C2C=CC(=C4)OC,OXLYRYAVJWCSDD-UHFFFAOYSA-N,4,2,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
10918703,"(3S)-3-[[(3S)-2-[(2S)-2-Amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid",555.6,C31H33N5O5,"InChI=1S/C31H33N5O5/c1-17-11-21(37)12-18(2)22(17)14-23(32)31(41)36-16-20-8-4-3-7-19(20)13-27(36)30(40)35-26(15-28(38)39)29-33-24-9-5-6-10-25(24)34-29/h3-12,23,26-27,37H,13-16,32H2,1-2H3,(H,33,34)(H,35,40)(H,38,39)/t23-,26-,27-/m0/s1",CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC(=O)O)C4=NC5=CC=CC=C5N4)N)C)O,USVQTDLSVBRMCR-YGPDHOBYSA-N,9,0.4,1,NA,NA,4,NA,NA,3,NA,81,NA,NA,323,NA,NA,243,NA,3,8
10921462,(R)-1-(6-Fluorobenzo[D]thiazol-2-YL)ethanamine,196.25,C9H9FN2S,"InChI=1S/C9H9FN2S/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9/h2-5H,11H2,1H3/t5-/m1/s1",C[C@H](C1=NC2=C(S1)C=C(C=C2)F)N,LMYJCUHGXCJZJF-RXMQYKEDSA-N,4,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10922432,N(6)-(4-Amino-2-hydroxybutyl)-L-lysine,233.31,C10H23N3O3,"InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/t8-,9+/m1/s1",C(CCNC[C@@H](CCN)O)C[C@@H](C(=O)O)N,BZUIJMCJNWUGKQ-BDAKNGLRSA-N,4,-3.9,1,NA,NA,NA,NA,3,NA,NA,69,NA,NA,NA,NA,208,NA,NA,2,4
10923030,"5,6-Dihydro-6-undecyl-2H-pyran-2-one",252.39,C16H28O2,"InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16(17)18-15/h11,14-15H,2-10,12-13H2,1H3",CCCCCCCCCCCC1CC=CC(=O)O1,LIIXNZRSHIMJDW-UHFFFAOYSA-N,3,6.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10923631,"2-Bromo-5,6-dimethoxy-indan-1-one",271.11,C11H11BrO3,"InChI=1S/C11H11BrO3/c1-14-9-4-6-3-8(12)11(13)7(6)5-10(9)15-2/h4-5,8H,3H2,1-2H3",COC1=C(C=C2C(=C1)CC(C2=O)Br)OC,NSPWDODUFKPVMO-UHFFFAOYSA-N,3,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10924135,"Benzene, [(butyltelluro)ethynyl]-",285.8,C12H14Te,"InChI=1S/C12H14Te/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8H,2-3,10H2,1H3",CCCC[Te]C#CC1=CC=CC=C1,YQMUDUGDDUSMIP-UHFFFAOYSA-N,3,NULL,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10926754,Fargesin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21+/m0/s1",COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-LATRNWQMSA-N,6,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
10930546,3-Phenyl-2-propenyl,117.17,C9H9,"InChI=1S/C9H9/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H2",C=C[CH]C1=CC=CC=C1,ICTGSQARZKHWET-UHFFFAOYSA-N,1,3.2,1,NA,NA,NA,NA,NA,1,NA,78,NA,NA,NA,NA,NA,78,NA,2,2
10930781,Calphostin C,790.8,C44H38O14,"InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1",C[C@H](CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)C[C@@H](C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7,LSUTUUOITDQYNO-NHCUHLMSSA-N,14,8.6,10,2,1,3,NA,5,NA,NA,554,111,55,166,NA,277,NA,NA,5,21
10931081,Tasiamide B,979.2,C50H74N8O12,"InChI=1S/C50H74N8O12/c1-29(2)25-36(45(64)52-31(5)47(66)57(8)39(27-34-19-14-11-15-20-34)48(67)58-24-16-21-38(58)50(69)70-9)53-42(62)28-40(60)35(26-33-17-12-10-13-18-33)54-46(65)37(22-23-41(51)61)56(7)49(68)43(30(3)4)55-44(63)32(6)59/h10-15,17-20,29-32,35-40,43,59-60H,16,21-28H2,1-9H3,(H2,51,61)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,35-,36-,37-,38-,39-,40-,43-/m0/s1",C[C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C)O)O,WFMVRFNXMBGKEW-BGGOGDBVSA-N,8,2.4,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
10931629,"alpha,beta-Thujone",152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7?,8-,10+/m1/s1",CC1[C@H]2C[C@]2(CC1=O)C(C)C,USMNOWBWPHYOEA-VWHDNNRLSA-N,12,2.3,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
10932412,"1,2-Benzenediol, 4-(2-aminoethyl)-5-nitro-",198.18,C8H10N2O4,"InChI=1S/C8H10N2O4/c9-2-1-5-3-7(11)8(12)4-6(5)10(13)14/h3-4,11-12H,1-2,9H2",C1=C(C(=CC(=C1O)O)[N+](=O)[O-])CCN,GAWRYVJRKWPEFX-UHFFFAOYSA-N,5,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
10938769,"(2-Methyl-3-phenylphenyl)methyl (1s,3s)-3-[(z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate",422.9,C23H22ClF3O2,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m1/s1",CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)[C@H]3[C@H](C3(C)C)/C=C(/C(F)(F)F)\\Cl,OMFRMAHOUUJSGP-JHEGMOCKSA-N,12,6,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,249,NA,NA,1,4
10940427,"2,7,12,18-Tetramethyl-3,8,17-triethyl-13,15-ethano-21H,23H-porphyrin",476.7,C32H36N4,"InChI=1S/C32H36N4/c1-8-20-16(4)25-13-27-18(6)22(10-3)31(35-27)24-12-11-23-19(7)28(36-32(23)24)15-30-21(9-2)17(5)26(34-30)14-29(20)33-25/h13-15,33-34H,8-12H2,1-7H3",CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)CC5)CC)C)C)CC)C,ZOLYWJGJPDVYHI-UHFFFAOYSA-N,2,6.3,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
10942984,5-Methyl-3-phenyloxolan-2-one,176.21,C11H12O2,"InChI=1S/C11H12O2/c1-8-7-10(11(12)13-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3",CC1CC(C(=O)O1)C2=CC=CC=C2,CBUFPCXFXMRPLA-UHFFFAOYSA-N,2,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10943091,"1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole",109.13,C5H7N3,"InChI=1S/C5H7N3/c1-4-2-7-8-5(4)3-6-1/h2,6H,1,3H2,(H,7,8)",C1C2=C(CN1)NN=C2,CVRWHBCQJCUBFE-UHFFFAOYSA-N,2,-0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
10943636,3-Hydroxy-4-(trifluoromethyl)benzoic Acid,206.12,C8H5F3O3,"InChI=1S/C8H5F3O3/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3,12H,(H,13,14)",C1=CC(=C(C=C1C(=O)O)O)C(F)(F)F,ZZSMIPAVTZJPHQ-UHFFFAOYSA-N,5,2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
10945668,Ethenodeoxyadenosine,275.26,C12H13N5O3,"InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN4C3=NC=C4)CO)O,XQQIMTUYVDUWKJ-DJLDLDEBSA-N,6,0.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,291,NA,NA,1,4
10945834,Heptelidic acid,280.32,C15H20O5,"InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,15-/m1/s1",CC(C)[C@H]1CC[C@@]2(CO2)[C@@H]3[C@@H]1C=C(COC3=O)C(=O)O,JESMSCGUTIEROV-RTWAVKEYSA-N,7,1.4,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
10948558,"1,1,2,2-Tetraphenyldisilane",364.6,C24H20Si2,InChI=1S/C24H20Si2/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H,C1=CC=C(C=C1)[Si](=[Si](C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4,BXLNWOAYQXBHCY-UHFFFAOYSA-N,5,NULL,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
10948757,Hydroxymatairesinol,374.4,C20H22O7,"InChI=1S/C20H22O7/c1-25-17-8-11(3-5-15(17)21)7-13-14(10-27-20(13)24)19(23)12-4-6-16(22)18(9-12)26-2/h3-6,8-9,13-14,19,21-23H,7,10H2,1-2H3/t13-,14+,19-/m1/s1",COC1=C(C=CC(=C1)C[C@@H]2[C@H](COC2=O)[C@@H](C3=CC(=C(C=C3)O)OC)O)O,UKHWOLNMBQSCLJ-BIENJYKASA-N,6,2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
10949443,Macrolactin A,402.5,C24H34O5,"InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5-,14-9+,16-8+,18-12-/t20-,21-,22+,23+/m1/s1",C[C@@H]1CCC/C=C/C=C/[C@@H](C[C@H](C/C=C\\C=C\\[C@H](C/C=C/C=C\\C(=O)O1)O)O)O,XXDIJWSZFWZBRM-CKRZXURPSA-N,5,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
10953398,Hexathymidylate,1763.2,C60H79N12O40P5,"InChI=1S/C60H79N12O40P5/c1-25-13-67(55(81)61-49(25)75)43-7-31(74)38(103-43)20-97-113(87,88)109-33-9-45(69-15-27(3)51(77)63-57(69)83)105-40(33)22-99-115(91,92)111-35-11-47(71-17-29(5)53(79)65-59(71)85)107-42(35)24-101-117(95,96)112-36-12-48(72-18-30(6)54(80)66-60(72)86)106-41(36)23-100-116(93,94)110-34-10-46(70-16-28(4)52(78)64-58(70)84)104-39(34)21-98-114(89,90)108-32-8-44(102-37(32)19-73)68-14-26(2)50(76)62-56(68)82/h13-18,31-48,73-74H,7-12,19-24H2,1-6H3,(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,61,7",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O,SPTYHKZRPFATHJ-HYZXJONISA-N,4,-9.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
10956375,"Uridine,5-chloro-2'-deoxy-",262.65,C9H11ClN2O5,"InChI=1S/C9H11ClN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7-/m1/s1",C1[C@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)Cl)CO)O,NJCXGFKPQSFZIB-FSDSQADBSA-N,6,-0.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
10956867,Lycoposerramine-G,279.37,C16H25NO3,"InChI=1S/C16H25NO3/c1-11-8-12-9-13(18)15(20)5-3-7-17-6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16-/m1/s1",C[C@@H]1C[C@H]2CC(=O)[C@]3(CCCN4[C@]3(C1)[C@@]2(CCC4)O)O,ZIFWVZIDXAANJA-ZLTXHLNPSA-N,1,0.6,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
10958914,Raclopride C 11,346.2,C15H20Cl2N2O3,"InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1/i2-1",CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2O[11CH3])Cl)Cl)O,WAOQONBSWFLFPE-TXWZUYSVSA-N,6,2.9,NA,NA,6,25,NA,1,6,NA,NA,NA,440,1833,NA,73,440,NA,4,38
10965116,"(3S,4R,5R)-5-[(1R)-1,2-Dihydroxyethyl]oxolane-2,3,4-triol",180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1",C([C@H]([C@@H]1[C@@H]([C@@H](C(O1)O)O)O)O)O,AVVWPBAENSWJCB-GASJEMHNSA-N,4,-2.6,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,166,NA,166,NA,NA,2,4
10970376,Corymbosin,358.3,C19H18O7,"InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3",COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O,FLCVGMVLNHYJAW-UHFFFAOYSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
10970515,"N-[(2R,4S)-1,4-Dihydroxy-4-phenylbutan-2-yl]dodecanamide",363.5,C22H37NO3,"InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-13-16-22(26)23-20(18-24)17-21(25)19-14-11-10-12-15-19/h10-12,14-15,20-21,24-25H,2-9,13,16-18H2,1H3,(H,23,26)/t20-,21+/m1/s1",CCCCCCCCCCCC(=O)N[C@H](C[C@@H](C1=CC=CC=C1)O)CO,YCAKBKAOFSILDC-RTWAWAEBSA-N,5,5.3,2,NA,NA,NA,NA,1,NA,NA,173,NA,NA,NA,NA,87,NA,NA,2,3
10971931,Chembl549485,424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-OTJOYSMWSA-N,7,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
10972946,Tetraacetylphytosphingosine,485.7,C26H47NO7,"InChI=1S/C26H47NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h24-26H,6-19H2,1-5H3,(H,27,28)/t24-,25+,26-/m0/s1",CCCCCCCCCCCCCC[C@H]([C@H]([C@H](COC(=O)C)NC(=O)C)OC(=O)C)OC(=O)C,SGTYQWGEVAMVKB-NXCFDTQHSA-N,5,6.6,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
10972974,Myxothiazol,487.7,C25H33N3O3S2,"InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1",C[C@@H](/C=C/C=C/C(C)C)C1=NC(=CS1)C2=NC(=CS2)/C=C/[C@@H]([C@@H](C)/C(=C\\C(=O)N)/OC)OC,XKTFQMCPGMTBMD-FYHMSGCOSA-N,11,4.8,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,68,NA,270,NA,NA,2,5
10975405,"5,6-Dihydro-4H-1,2-oxazine",85.1,C4H7NO,"InChI=1S/C4H7NO/c1-2-4-6-5-3-1/h3H,1-2,4H2",C1CC=NOC1,BYVSMDBDTBXASR-UHFFFAOYSA-N,2,0.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
10975657,D-Ribose,150.13,C5H10O5,"InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1",C1[C@H]([C@H]([C@H](C(O1)O)O)O)O,SRBFZHDQGSBBOR-SOOFDHNKSA-N,8,-2.5,30,9,NA,11,NA,36,2,NA,1401,420,NA,514,NA,1681,93,NA,5,88
10979337,Cyclohexyl biphenyl-3-ylcarbamate,295.4,C19H21NO2,"InChI=1S/C19H21NO2/c21-19(22-18-12-5-2-6-13-18)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1,3-4,7-11,14,18H,2,5-6,12-13H2,(H,20,21)",C1CCC(CC1)OC(=O)NC2=CC=CC(=C2)C3=CC=CC=C3,HHVUFQYJOSFTEH-UHFFFAOYSA-N,7,4.9,2,NA,NA,NA,NA,2,NA,NA,154,NA,NA,NA,NA,154,NA,NA,2,4
10980896,Xyloketal B,346.4,C20H26O5,"InChI=1S/C20H26O5/c1-10-9-23-20(4)14(10)5-12-16(21)7-17-13(18(12)25-20)6-15-11(2)8-22-19(15,3)24-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3/t10-,11-,14+,15+,19+,20+/m0/s1",C[C@H]1CO[C@]2([C@@H]1CC3=C(O2)C=C(C4=C3O[C@@]5([C@H](C4)[C@H](CO5)C)C)O)C,CCNANHBVUNZCKA-FCOFOHSNSA-N,5,3.6,1,NA,1,4,NA,5,NA,NA,82,NA,82,328,NA,410,NA,NA,4,11
10986305,5-Formylcytosine,139.11,C5H5N3O2,"InChI=1S/C5H5N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1-2H,(H3,6,7,8,10)",C1=NC(=O)NC(=C1C=O)N,FHSISDGOVSHJRW-UHFFFAOYSA-N,6,-1,2,NA,NA,NA,NA,1,NA,NA,141,NA,NA,NA,NA,71,NA,NA,2,3
10986579,"2-Chloropyridine-3,5-dicarbonitrile",163.56,C7H2ClN3,"InChI=1S/C7H2ClN3/c8-7-6(3-10)1-5(2-9)4-11-7/h1,4H",C1=C(C=NC(=C1C#N)Cl)C#N,WBJFCLLYTVUQHD-UHFFFAOYSA-N,5,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10987348,Molybdenum carbide,203.9,CMo2,InChI=1S/C.2Mo,C(=[Mo])=[Mo],QIJNJJZPYXGIQM-UHFFFAOYSA-N,4,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
10987442,2-Benzylhexanoic Acid,206.28,C13H18O2,"InChI=1S/C13H18O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,14,15)",CCCCC(CC1=CC=CC=C1)C(=O)O,NQQBWCDFWBAYBJ-UHFFFAOYSA-N,2,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
10991489,D-Maltose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-DKBJLJRDSA-N,10,-4.7,19,NA,1,1,NA,13,1,NA,961,NA,51,51,NA,658,51,NA,5,35
10994129,Xyloketal A,456.6,C27H36O6,"InChI=1S/C27H36O6/c1-13-10-28-25(4)19(13)7-16-22(31-25)17-8-20-14(2)12-30-27(20,6)33-24(17)18-9-21-15(3)11-29-26(21,5)32-23(16)18/h13-15,19-21H,7-12H2,1-6H3/t13-,14-,15-,19+,20+,21+,25+,26+,27+/m0/s1",C[C@H]1CO[C@]2([C@@H]1CC3=C4C(=C5C(=C3O2)C[C@@H]6[C@H](CO[C@@]6(O5)C)C)C[C@@H]7[C@H](CO[C@@]7(O4)C)C)C,HFZTVRRNBDAJIS-PERNPGNGSA-N,6,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11000013,8-Oxo-2'-deoxyadenosine,267.24,C10H13N5O4,"InChI=1S/C10H13N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H,14,18)(H2,11,12,13)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=NC=NC(=C3NC2=O)N)CO)O,NDWAUKFSFFRGLF-KVQBGUIXSA-N,4,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11001318,Tafamidis,308.1,C14H7Cl2NO3,"InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)",C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl,TXEIIPDJKFWEEC-UHFFFAOYSA-N,14,4.2,4,1,NA,2,NA,9,NA,NA,262,65,NA,131,NA,589,NA,NA,4,16
11003580,Ent-Cholesterol,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m0/s1",C[C@@H](CCCC(C)C)[C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC=C4[C@]3(CC[C@H](C4)O)C)C,HVYWMOMLDIMFJA-HFRBDLMJSA-N,2,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
11004188,Chembl467821,412.6,C26H40N2O2,"InChI=1S/C26H40N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,22-24,29-30H,2-3,5-6,8-10,12-16,18-20H2/b4-1-,11-7-/t22-,23-,24+,25-,26-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)CO,HRIGHPKJBOCXKN-ZDWSRKPSSA-N,1,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11007064,N-Retinylidene-N-retinylethanolamine,592.9,C42H58NO,"InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC(=[N+](C=C2)CCO)/C=C(\\C)/C=C/C=C(\\C)/C=C/C3=C(CCCC3(C)C)C)/C,WPWFMRDPTDEJJA-FAXVYDRBSA-N,6,11.7,NA,NA,NA,NA,NA,10,NA,NA,NA,NA,NA,NA,NA,715,NA,NA,1,10
11007746,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31?,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-YTIWKNLCSA-N,0,-3.9,10,12,NA,2,NA,6,NA,NA,616,740,NA,123,NA,370,NA,NA,4,30
11008452,(R)-Indan-1-ol acetate,176.21,C11H12O2,"InChI=1S/C11H12O2/c1-8(12)13-11-7-6-9-4-2-3-5-10(9)11/h2-5,11H,6-7H2,1H3/t11-/m1/s1",CC(=O)O[C@@H]1CCC2=CC=CC=C12,BZZWYQKRGRYJAX-LLVKDONJSA-N,2,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11011966,Arucadiol,298.4,C19H22O3,"InChI=1S/C19H22O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10,21-22H,7-8H2,1-4H3",CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O,CEIJAQIIDANFLF-UHFFFAOYSA-N,3,4.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11018329,Polyphyllin I,855,C44H70O16,"InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1,LRRDDWMXYOSKIC-IPKCVOQPSA-N,6,1.5,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
11018899,"1,2,3-Benzotriazine",131.13,C7H5N3,InChI=1S/C7H5N3/c1-2-4-7-6(3-1)5-8-10-9-7/h1-5H,C1=CC=C2C(=C1)C=NN=N2,OWQPOVKKUWUEKE-UHFFFAOYSA-N,4,0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
11019783,"(6S,7As)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one",196.24,C11H16O3,"InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m0/s1",C[C@]12C[C@H](CC(C1=CC(=O)O2)(C)C)O,XEVQXKKKAVVSMW-CPCISQLKSA-N,5,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
11020447,Noraporphine,221.3,C16H15N,"InChI=1S/C16H15N/c1-2-6-13-12(4-1)10-15-16-11(8-9-17-15)5-3-7-14(13)16/h1-7,15,17H,8-10H2",C1CNC2CC3=CC=CC=C3C4=CC=CC1=C24,IJGRUSBFEIVXQP-UHFFFAOYSA-N,2,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
11024312,Cephulac (TN),342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12?/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]2O)(CO)O)CO)O)O)O)O,JCQLYHFGKNRPGE-DNMRROERSA-N,7,-4.3,7,6,2,18,1,9,6,NA,345,296,99,888,49,444,296,NA,7,49
11024498,Isoingenol,348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12-,13-,14+,15+,16-,19+,20-/m1/s1",C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO,VEBVPUXQAPLADL-FIRXVRLHSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
11030447,"5-Methyl-5h-pyrido[4,3-b]indole",182.22,C12H10N2,"InChI=1S/C12H10N2/c1-14-11-5-3-2-4-9(11)10-8-13-7-6-12(10)14/h2-8H,1H3",CN1C2=C(C=NC=C2)C3=CC=CC=C31,OSJLOPGPFMIKTH-UHFFFAOYSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11036808,24-Ketocholesterol,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-24,28H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1",C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,PGLNLCWHYQYRGQ-ZHHJOTBYSA-N,8,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11041524,L-Allysine ethylene acetal,189.21,C8H15NO4,"InChI=1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/t6-/m0/s1",C1COC(O1)CCC[C@@H](C(=O)O)N,RQULWPSGQYZREI-LURJTMIESA-N,4,-2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11044094,"2-(4-Fluorophenyl)-6-imidazol-1-ylimidazo[1,2-a]pyridine",278.28,C16H11FN4,InChI=1S/C16H11FN4/c17-13-3-1-12(2-4-13)15-10-21-9-14(5-6-16(21)19-15)20-8-7-18-11-20/h1-11H,C1=CC(=CC=C1C2=CN3C=C(C=CC3=N2)N4C=CN=C4)F,VUPLFYQPBXJQIH-UHFFFAOYSA-N,0,3.3,9,2,NA,2,NA,4,2,NA,576,128,NA,128,NA,256,128,NA,5,19
11044132,Graveolinine,279.29,C17H13NO3,"InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3",COC1=CC(=NC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4,QGCORDIPOBZNKC-UHFFFAOYSA-N,7,3.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11046239,Sorbitan monolaurate,346.5,C18H34O6,"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15+,17+,18+/m0/s1",CCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,LWZFANDGMFTDAV-BURFUSLBSA-N,11,3.7,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
11049407,Withanolide S,504.6,C28H40O8,"InChI=1S/C28H40O8/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-20(30)27(34)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,30,32-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27-,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)O)O)C,PQZVBIJEPVKNOZ-PCLZMVHQSA-N,2,0.8,9,2,1,3,NA,5,NA,NA,588,131,65,196,NA,327,NA,NA,5,20
11054601,Eutypoid A,266.29,C17H14O3,"InChI=1S/C17H14O3/c18-15-8-6-13(7-9-15)16-14(11-20-17(16)19)10-12-4-2-1-3-5-12/h1-9,18H,10-11H2",C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC=CC=C3,CPWLGHVHNGSTNJ-UHFFFAOYSA-N,1,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11055399,3beta-Etiocholanolone,290.4,C19H30O2,"InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14-,15-,16-,18-,19-/m0/s1",C[C@]12CC[C@@H](CC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O,QGXBDMJGAMFCBF-QRIARFFBSA-N,7,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
11059920,Isosilybin A,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,FDQAOULAVFHKBX-HKTJVKLFSA-N,8,2.4,3,NA,NA,2,NA,NA,NA,NA,226,NA,NA,151,NA,NA,NA,NA,2,5
11063448,2-(2-Methyl-thiazol-4-ylethynyl)-pyridine,200.26,C11H8N2S,"InChI=1S/C11H8N2S/c1-9-13-11(8-14-9)6-5-10-4-2-3-7-12-10/h2-4,7-8H,1H3",CC1=NC(=CS1)C#CC2=CC=CC=N2,BQDSXKBRSCMFRW-UHFFFAOYSA-N,6,2.4,1,NA,NA,2,NA,1,NA,NA,84,NA,NA,168,NA,84,NA,NA,3,4
11063784,Threo-Guaiacylglycerol,214.21,C10H14O5,"InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10-/m1/s1",COC1=C(C=CC(=C1)[C@H]([C@@H](CO)O)O)O,LSKFUSLVUZISST-PSASIEDQSA-N,2,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11064519,"2,11-Diaza[3.3](2,6)pyridinophane",240.3,C14H16N4,"InChI=1S/C14H16N4/c1-3-11-7-15-9-13-5-2-6-14(18-13)10-16-8-12(4-1)17-11/h1-6,15-16H,7-10H2",C1C2=NC(=CC=C2)CNCC3=CC=CC(=N3)CN1,STDMPDUDJCWBHJ-UHFFFAOYSA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11064594,"2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione",243.06,C8H7BrN2O2,"InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13)",C1CNC(=O)C2=C(C1=O)C=C(N2)Br,INYSELGLAAADNH-UHFFFAOYSA-N,7,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11065346,Tris(2-pyridyl)phosphine,265.25,C15H12N3P,InChI=1S/C15H12N3P/c1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15/h1-12H,C1=CC=NC(=C1)P(C2=CC=CC=N2)C3=CC=CC=N3,LDSMXGPRCFQXSK-UHFFFAOYSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11070108,Dihydrogenistin,434.4,C21H22O10,"InChI=1S/C21H22O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,12,15,18-24,26-28H,7-8H2/t12?,15-,18-,19+,20-,21-/m1/s1",C1C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC=C(C=C4)O,HZFUHKPAKUYSOB-KENFSNRMSA-N,5,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11077541,"(S)-1-[2-((5S,7S)-3-Hydroxy-adamantan-1-ylamino)-acetyl]-pyrrolidine-2-carbonitrile",303.4,C17H25N3O2,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m0/s1",C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C#N,SYOKIDBDQMKNDQ-HHUWHTLVSA-N,11,0.9,9,5,1,5,NA,4,1,NA,502,279,56,279,NA,223,56,NA,6,25
11077635,Triethylene glycol dimethanesulfonate,306.4,C8H18O8S2,"InChI=1S/C8H18O8S2/c1-17(9,10)15-7-5-13-3-4-14-6-8-16-18(2,11)12/h3-8H2,1-2H3",CS(=O)(=O)OCCOCCOCCOS(=O)(=O)C,MPXIHGYFUPBCPK-UHFFFAOYSA-N,4,-1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11078329,"(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol",340.4,C17H24O7,"InChI=1S/C17H24O7/c1-9(2)3-4-10-7-11(19)5-6-12(10)23-17-16(22)15(21)14(20)13(8-18)24-17/h3,5-7,13-22H,4,8H2,1-2H3/t13-,14-,15+,16-,17-/m1/s1",CC(=CCC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C,TZABDPRGZVHMRW-NQNKBUKLSA-N,4,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11078843,(-)-Dehydrodiconiferyl Alcohol,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1",COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO,KUSXBOZNRPQEON-GWKPYITFSA-N,7,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11081347,Ecdysterone,480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1",C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-MQMWGCQISA-N,7,0.5,2,1,NA,1,NA,4,NA,NA,144,72,NA,72,NA,287,NA,NA,4,8
11082203,"Inositol 1,2,5-triphosphate",420.1,C6H15O15P3,"InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5-,6+/m1/s1",[C@H]1([C@H]([C@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O,MMWCIQZXVOZEGG-GTTIYYRPSA-N,3,-7,4,NA,1,4,NA,1,NA,NA,281,NA,70,281,NA,70,NA,NA,4,10
11085337,alpha-Santalol,220.35,C15H24O,"InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1",C/C(=C/CC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)/CO,PDEQKAVEYSOLJX-RQGDDBKYSA-N,12,4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
11087935,Montanine,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/t12-,13-,14-,15-/m0/s1",CO[C@H]1C=C2[C@H](C[C@@H]1O)N3C[C@H]2C4=CC5=C(C=C4C3)OCO5,MKYLOMHWHWEFCT-AJNGGQMLSA-N,5,0.6,2,NA,NA,NA,NA,2,NA,NA,167,NA,NA,NA,NA,167,NA,NA,2,4
11094963,3-Fluoro-2-hydroxyquinoline,163.15,C9H6FNO,"InChI=1S/C9H6FNO/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h1-5H,(H,11,12)",C1=CC=C2C(=C1)C=C(C(=O)N2)F,FRFSUUWVTVDAJG-UHFFFAOYSA-N,7,1.6,2,7,NA,NA,NA,2,NA,NA,88,309,NA,NA,NA,88,NA,NA,3,11
11095848,"4,5-Dichloro-5H-1,2,3-dithiazole-5-ylium",173.1,C2Cl2NS2,InChI=1S/C2Cl2NS2/c3-1-2(4)6-7-5-1/q+1,C1(=NS[S+]=C1Cl)Cl,PWYFBOHWFBHSEB-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11096158,N-Acetylmannosamine,221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1",CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O,OVRNDRQMDRJTHS-OZRXBMAMSA-N,9,-1.7,1,1,NA,1,NA,3,1,NA,66,66,NA,66,NA,197,66,NA,5,7
11100291,Ac-Phe-Phe-NH2,353.4,C20H23N3O3,"InChI=1S/C20H23N3O3/c1-14(24)22-18(13-16-10-6-3-7-11-16)20(26)23-17(19(21)25)12-15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3,(H2,21,25)(H,22,24)(H,23,26)/t17-,18-/m0/s1",CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N,MRIDWVSVNKEVEJ-ROUUACIJSA-N,6,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11100577,"(2R,3S,4S,5R,6S)-2-(Acetoxymethyl)-6-mercaptotetrahydro-2H-pyran-3,4,5-triyl triacetate",364.37,C14H20O9S,"InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11+,12+,13-,14+/m1/s1",CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)S)OC(=O)C)OC(=O)C)OC(=O)C,SFOZKJGZNOBSHF-HTOAHKCRSA-N,4,1,2,1,NA,2,NA,13,1,NA,112,56,NA,112,NA,728,56,NA,5,19
11102092,Schisandrol A,432.5,C24H32O7,"InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24+/m0/s1",C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@]1(C)O)OC)OC)OC)OC)OC)OC,YEFOAORQXAOVJQ-RKNYENMMSA-N,6,4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
11104792,"Methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38?,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@](C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-FTZBXFTGSA-N,11,3.7,13,3,NA,5,NA,14,1,NA,565,130,NA,217,NA,608,43,NA,5,36
11105941,D-Glucofuranose,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1",C([C@H]([C@@H]1[C@@H]([C@H](C(O1)O)O)O)O)O,AVVWPBAENSWJCB-IVMDWMLBSA-N,4,-2.6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
11109567,"Cembra-2,7,11-triene-4,6-diol",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1",C/C/1=C\\CC/C(=C/[C@@H](C[C@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C,RIVKDDXPCFBMOV-PTDQARIVSA-N,7,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
11110322,5-Hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-propyl-2H-1-benzopyran-6-carboxylic acid,330.4,C20H26O4,"InChI=1S/C20H26O4/c1-5-7-14-12-16-15(18(21)17(14)19(22)23)9-11-20(4,24-16)10-6-8-13(2)3/h8-9,11-12,21H,5-7,10H2,1-4H3,(H,22,23)",CCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)O,OIVPAQDCMDYIIL-UHFFFAOYSA-N,3,5.9,NA,NA,1,1,NA,1,NA,NA,NA,NA,96,96,NA,96,NA,NA,3,3
11116005,t-Butylhydroxyperoxide,106.12,C4H10O3,"InChI=1S/C4H10O3/c1-4(2,3)6-7-5/h5H,1-3H3",CC(C)(C)OOO,KIFPIAKBYOIOCS-UHFFFAOYSA-N,2,0.6,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
11122452,Brucine N-oxide,410.5,C23H26N2O5,"InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25?/m0/s1",COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC,HHHQMKWPZAYIAE-AWRJASDASA-N,7,0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
11123355,Phenacyl,119.14,C8H7O,"InChI=1S/C8H7O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H2",[CH2]C(=O)C1=CC=CC=C1,XAKBSHICSHRJCL-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
11123671,"(2S,3R,5R,9R,10R,13R,14S)-2,3,14-Trihydroxy-10,13-dimethyl-17-((2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6(10H)-one",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21?,22+,24+,25+,26+,27+/m0/s1",C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2[C@](C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-QWDOVMKRSA-N,5,0.5,2,1,NA,1,NA,4,NA,NA,143,71,NA,71,NA,286,NA,NA,4,8
11123757,"1,3-Dimesityl-1H-imidazol-3-ium-2-ide",304.4,C21H24N2,"InChI=1S/C21H24N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h7-12H,1-6H3",CC1=CC(=C(C(=C1)C)N2C=C[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C,JCYWCSGERIELPG-UHFFFAOYSA-N,5,5.6,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
11124994,"(2S)-4-[(2R,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1",CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-LUVUIASKSA-N,6,9.7,NA,1,NA,NA,NA,1,2,NA,NA,78,NA,NA,NA,78,155,NA,3,4
11125214,Ac-Tyr-Val-Ala-Asp-AMC,665.7,C33H39N5O10,"InChI=1S/C33H39N5O10/c1-16(2)29(38-32(46)24(35-19(5)39)13-20-6-9-22(40)10-7-20)33(47)34-18(4)30(44)37-25(15-27(41)42)31(45)36-21-8-11-23-17(3)12-28(43)48-26(23)14-21/h6-12,14,16,18,24-25,29,40H,13,15H2,1-5H3,(H,34,47)(H,35,39)(H,36,45)(H,37,44)(H,38,46)(H,41,42)/t18-,24-,25-,29-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C,YGLOALWHJIANIH-PQTMRPCPSA-N,4,1.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
11127402,Isolongifolene,204.35,C15H24,"InChI=1S/C15H24/c1-13(2)8-5-6-12-14(3,4)11-7-9-15(12,13)10-11/h6,11H,5,7-10H2,1-4H3/t11-,15-/m0/s1",CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C,CQUAYTJDLQBXCQ-NHYWBVRUSA-N,8,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
11133125,Iolopride (123I),400.24,C15H21IN2O3,"InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1/i16-4",CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2O)[123I])OC,CANPFCFJURGKAX-SCBSARHOSA-N,7,2.3,1,NA,2,18,1,2,23,2,73,NA,146,1311,73,146,1676,146,7,49
11137093,Aniline-15N,94.12,C6H7N,"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i7+1",C1=CC=C(C=C1)[15NH2],PAYRUJLWNCNPSJ-CDYZYAPPSA-N,5,0.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
11137311,S-Methyl N-butylthiocarbamate,147.24,C6H13NOS,"InChI=1S/C6H13NOS/c1-3-4-5-7-6(8)9-2/h3-5H2,1-2H3,(H,7,8)",CCCCNC(=O)SC,YYTUUFAEVJPDAA-UHFFFAOYSA-N,2,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
11146968,Plasmenylcholine,719,C40H81NO7P,"InChI=1S/C40H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32,35,39H,6-31,33-34,36-38H2,1-5H3/p+1/b35-32-/t39-/m1/s1",CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,PEWXKAOBUSBJLD-MCBGMKGZSA-O,5,14.1,9,4,NA,NA,NA,3,NA,NA,667,296,NA,NA,NA,222,NA,NA,3,16
11147743,2-Phenylprop-2-en-1-amine,133.19,C9H11N,"InChI=1S/C9H11N/c1-8(7-10)9-5-3-2-4-6-9/h2-6H,1,7,10H2",C=C(CN)C1=CC=CC=C1,OWCNPQKNIWRGLI-UHFFFAOYSA-N,5,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
11149033,2-(Hydroxy-(4-nitrophenyl)methyl)cyclopentan-1-one,235.24,C12H13NO4,"InChI=1S/C12H13NO4/c14-11-3-1-2-10(11)12(15)8-4-6-9(7-5-8)13(16)17/h4-7,10,12,15H,1-3H2",C1CC(C(=O)C1)C(C2=CC=C(C=C2)[N+](=O)[O-])O,CIYBYDAJXJZQNN-UHFFFAOYSA-N,2,1.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11150150,Phospho-tyrosine,261.17,C9H12NO6P,"InChI=1S/C9H12NO6P/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,11H,5H2,(H,12,13)(H3,10,14,15,16)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)NP(=O)(O)O)O,HBOCNGZYIAZFSU-QMMMGPOBSA-N,2,-0.6,3,NA,NA,3,NA,3,1,NA,206,NA,NA,206,NA,206,69,NA,4,10
11150526,Diols,293.36,C16H23NO4,"InChI=1S/C16H23NO4/c1-15(2)20-13-9-17(8-12-6-4-3-5-7-12)10-16(19,11-18)14(13)21-15/h3-7,13-14,18-19H,8-11H2,1-2H3/t13-,14+,16-/m1/s1",CC1(O[C@@H]2CN(C[C@]([C@H]2O1)(CO)O)CC3=CC=CC=C3)C,KUHSTSBQRXUAPJ-IJEWVQPXSA-N,1,0.4,4,2,NA,3,NA,2,NA,1,239,119,NA,179,NA,119,NA,60,5,12
11150985,"(2R,4As,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16?,18-,19-,20+/m0/s1",C[C@]12CCCC([C@@H]1CC[C@@](C2CC[C@](C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-XJBXHREOSA-N,4,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
11151363,5-{6-[(3R)-1-Azabicyclo[2.2.2]oct-3-yloxy]pyridazin-3-yl}-1H-indole,320.4,C19H20N4O,"InChI=1S/C19H20N4O/c1-2-16-15(5-8-20-16)11-14(1)17-3-4-19(22-21-17)24-18-12-23-9-6-13(18)7-10-23/h1-5,8,11,13,18,20H,6-7,9-10,12H2/t18-/m0/s1",C1CN2CCC1[C@H](C2)OC3=NN=C(C=C3)C4=CC5=C(C=C4)NC=C5,LUKNJAQKVPBDSC-SFHVURJKSA-N,9,2.6,5,NA,NA,3,NA,1,3,NA,416,NA,NA,249,NA,83,249,NA,4,12
11151593,Hyperxanthone E,328.3,C18H16O6,"InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3",CC1(CCC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C,JXBWMJZDYVJVIV-UHFFFAOYSA-N,6,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11152671,15-Methoxypinusolidic acid,362.5,C21H30O5,"InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17?,20+,21-/m0/s1",C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(OC3=O)OC)(C)C(=O)O,OREKSZUASHFFQA-OBNOUSFBSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11153672,Cudratricusxanthone A,396.4,C23H24O6,"InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3",CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)O)O)C,FUEJTEBWTNXAPG-UHFFFAOYSA-N,7,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,1,1
11154476,Ginkgolide-J,424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-UKWFQYJJSA-N,6,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
11154555,Cariprazine,427.4,C21H32Cl2N4O,"InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)",CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl,KPWSJANDNDDRMB-UHFFFAOYSA-N,15,4.3,1,NA,NA,2,1,1,2,NA,65,NA,NA,130,65,65,130,NA,5,7
11158950,"p-Phos, (S)-",644.6,C38H34N2O4P2,"InChI=1S/C38H34N2O4P2/c1-41-33-25-31(45(27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)43-3)36-32(26-34(42-2)40-38(36)44-4)46(29-21-13-7-14-22-29)30-23-15-8-16-24-30/h5-26H,1-4H3",COC1=NC(=C(C(=C1)P(C2=CC=CC=C2)C3=CC=CC=C3)C4=C(N=C(C=C4P(C5=CC=CC=C5)C6=CC=CC=C6)OC)OC)OC,JZOSBBLJKXSBBN-UHFFFAOYSA-N,5,8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
11160272,4-(5-Ethyl-2-furyl)-2-methoxyphenol,218.25,C13H14O3,"InChI=1S/C13H14O3/c1-3-10-5-7-12(16-10)9-4-6-11(14)13(8-9)15-2/h4-8,14H,3H2,1-2H3",CCC1=CC=C(O1)C2=CC(=C(C=C2)O)OC,NDXVNFXIIDXXNL-UHFFFAOYSA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11161848,Spirotenuipesine B,282.33,C15H22O5,"InChI=1S/C15H22O5/c1-12(17)3-4-15(10-9(12)19-10)11-18-8-5-13(15,2)14(6-8,7-16)20-11/h8-11,16-17H,3-7H2,1-2H3/t8-,9+,10-,11-,12+,13+,14+,15+/m1/s1",C[C@@]1(CC[C@]2([C@H]3[C@@H]1O3)[C@@H]4O[C@@H]5C[C@]2([C@@](C5)(O4)CO)C)O,JYRLPQDQTAYTJX-VQXGTBOGSA-N,4,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11162285,"4-(4,4-Dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile",297.23,C13H10F3N3O2,"InChI=1S/C13H10F3N3O2/c1-12(2)10(20)19(11(21)18-12)8-4-3-7(6-17)9(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,21)",CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)C#N)C(F)(F)F)C,CYCKLVAQENOQPG-UHFFFAOYSA-N,7,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
11162509,Ala-Ser-Lys,304.34,C12H24N4O5,"InChI=1S/C12H24N4O5/c1-7(14)10(18)16-9(6-17)11(19)15-8(12(20)21)4-2-3-5-13/h7-9,17H,2-6,13-14H2,1H3,(H,15,19)(H,16,18)(H,20,21)/t7-,8-,9-/m0/s1",C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)N,MMLHRUJLOUSRJX-CIUDSAMLSA-N,3,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11162521,Copalic acid,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h13,16-17H,2,6-12H2,1,3-5H3,(H,21,22)/b14-13+/t16-,17-,20+/m1/s1",C/C(=C\\C(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C,JFQBNOIJWROZGE-HPMXROJMSA-N,6,6.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
11164320,7-Hydroxy-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one,361.4,C21H15NO3S,"InChI=1S/C21H15NO3S/c23-16-6-7-17-18(12-16)25-21(26-13-14-8-10-22-11-9-14)19(20(17)24)15-4-2-1-3-5-15/h1-12,23H,13H2",C1=CC=C(C=C1)C2=C(OC3=C(C2=O)C=CC(=C3)O)SCC4=CC=NC=C4,YGXSOGQPINBRFJ-UHFFFAOYSA-N,6,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11165211,Bakkenolide B,390.5,C22H30O6,"InChI=1S/C22H30O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h7,13,16-18H,4,8-11H2,1-3,5-6H3/b12-7-/t13-,16-,17+,18+,21+,22+/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C,AVAGQVZSHJYDED-RRIKAWJQSA-N,3,3.3,1,NA,NA,1,NA,1,NA,NA,89,NA,NA,89,NA,89,NA,NA,3,3
11165837,"N-(4-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)-2-methoxy-5-methylbenzamide",412.5,C24H32N2O4,"InChI=1S/C24H32N2O4/c1-17-7-8-21(28-2)20(13-17)24(27)25-10-5-6-11-26-12-9-18-14-22(29-3)23(30-4)15-19(18)16-26/h7-8,13-15H,5-6,9-12,16H2,1-4H3,(H,25,27)",CC1=CC(=C(C=C1)OC)C(=O)NCCCCN2CCC3=CC(=C(C=C3C2)OC)OC,KOEMMHBJOHMMBF-UHFFFAOYSA-N,7,3.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11167344,"N-((2S,3S)-3-(3-Cyanophenyl)-4-(4-ethoxyphenyl)butan-2-yl)-2-methyl-2-((5-methylpyridin-2-yl)oxy)propanamide",471.6,C29H33N3O3,"InChI=1S/C29H33N3O3/c1-6-34-25-13-11-22(12-14-25)17-26(24-9-7-8-23(16-24)18-30)21(3)32-28(33)29(4,5)35-27-15-10-20(2)19-31-27/h7-16,19,21,26H,6,17H2,1-5H3,(H,32,33)/t21-,26+/m0/s1",CCOC1=CC=C(C=C1)C[C@@H](C2=CC=CC(=C2)C#N)[C@H](C)NC(=O)C(C)(C)OC3=NC=C(C=C3)C,JWBGLSNXGRDLKH-HFZDXXHNSA-N,2,5.7,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
11167602,Regorafenib,482.8,C21H15ClF4N4O3,"InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)",CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F,FNHKPVJBJVTLMP-UHFFFAOYSA-N,15,4.2,1,1,NA,NA,NA,1,NA,NA,54,54,NA,NA,NA,54,NA,NA,3,3
11168203,3-Acetyl-11-keto-beta-boswellic acid,512.7,C32H48O5,"InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C,HMMGKOVEOFBCAU-BCDBGHSCSA-N,7,7.2,4,NA,NA,NA,NA,4,NA,NA,272,NA,NA,NA,NA,272,NA,NA,2,8
11169063,Polygalaxanthone III,568.5,C25H28O15,"InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)27)39-13-4-10(28)15(19(31)16(13)17(8)29)22-21(33)20(32)18(30)14(40-22)5-37-24-23(34)25(35,6-26)7-38-24/h2-4,14,18,20-24,26-28,30-35H,5-7H2,1H3/t14-,18-,20+,21-,22+,23+,24-,25-/m1/s1",COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)O,LLJUCXMVRPAONX-AYATVRNWSA-N,3,-1.8,2,1,NA,NA,NA,NA,NA,NA,175,88,NA,NA,NA,NA,NA,NA,2,3
11169518,Ageliferin,620.3,C22H24Br2N10O2,"InChI=1S/C22H24Br2N10O2/c23-10-2-14(27-5-10)19(35)29-4-9-1-13-18(34-22(26)32-13)17(16-8-31-21(25)33-16)12(9)7-30-20(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12,17,27-28H,1,4,7H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t9-,12-,17-/m1/s1",C1[C@@H]([C@H]([C@@H](C2=C1NC(=N2)N)C3=CN=C(N3)N)CNC(=O)C4=CC(=CN4)Br)CNC(=O)C5=CC(=CN5)Br,DMMLTRAQSJWUHT-OGTWGDGJSA-N,4,1.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11170611,"Trehalose-6,6'-dibehenate",987.4,C56H106O13,"InChI=1S/C56H106O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(57)65-43-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)44-66-48(58)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-56,59-64H,3-44H2,1-2H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1",CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O,ZLJJDBSDZSZVTF-LXOQPCSCSA-N,5,17,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
11171215,"3H-1,2,3-Triazolo[4,5-h]quinoline",170.17,C9H6N4,"InChI=1S/C9H6N4/c1-2-6-3-4-7-9(12-13-11-7)8(6)10-5-1/h1-5H,(H,11,12,13)",C1=CC2=C(C3=NNN=C3C=C2)N=C1,FGLRGMVWMQLOCO-UHFFFAOYSA-N,3,1.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
11172711,"8,5'-Cyclo-2'-deoxyadenosine",249.23,C10H11N5O3,"InChI=1S/C10H11N5O3/c11-8-5-9(13-2-12-8)15-4-1-3(16)7(18-4)6(17)10(15)14-5/h2-4,6-7,16-17H,1H2,(H2,11,12,13)/t3-,4+,6-,7-/m0/s1",C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N=CN=C4N3[C@@H]1O2)N)O)O,MBVGIEDXZGVICG-FXZMZVCPSA-N,4,-1.8,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,326,NA,NA,1,4
11173546,"2-Methyl-5-(6-phenylpyridazin-3-yl)octahydropyrrolo[3,4-c]pyrrole",280.37,C17H20N4,"InChI=1S/C17H20N4/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3",CN1CC2CN(CC2C1)C3=NN=C(C=C3)C4=CC=CC=C4,GTMRUYCIJSNXGB-UHFFFAOYSA-N,8,2.1,8,NA,NA,NA,NA,5,NA,NA,650,NA,NA,NA,NA,406,NA,NA,2,13
11173982,Demethyldebromoflustramine B,296.4,C20H28N2,"InChI=1S/C20H28N2/c1-15(2)9-11-20-12-13-21-19(20)22(14-10-16(3)4)18-8-6-5-7-17(18)20/h5-10,19,21H,11-14H2,1-4H3",CC(=CCC12CCNC1N(C3=CC=CC=C23)CC=C(C)C)C,TWRZIFGLJFJQJK-UHFFFAOYSA-N,5,5.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11174599,Tetrodotoxin,319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1",C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O,CFMYXEVWODSLAX-QOZOJKKESA-N,15,-5.9,50,4,5,51,NA,73,9,1,2288,183,229,2334,NA,3341,412,46,7,193
11175182,Galbacin,340.4,C20H20O5,"InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m0/s1",C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C,QFUXQRHAJWXPGP-HIGYNYDNSA-N,4,4.1,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
11176051,Kalkitoxin,366.6,C21H38N2OS,"InChI=1S/C21H38N2OS/c1-8-16(4)21(24)23(7)11-10-15(3)12-17(5)18(6)13-20-22-19(9-2)14-25-20/h9,15-19H,2,8,10-14H2,1,3-7H3/t15-,16-,17+,18-,19-/m1/s1",CC[C@@H](C)C(=O)N(C)CC[C@@H](C)C[C@H](C)[C@H](C)CC1=N[C@@H](CS1)C=C,PHYRFZDJEDWWKT-UJWQCDCRSA-N,5,5.3,NA,1,NA,NA,NA,1,1,NA,NA,88,NA,NA,NA,88,88,NA,3,3
11180124,Azeliragon,532.1,C32H38ClN3O2,"InChI=1S/C32H38ClN3O2/c1-4-7-9-32-34-31(25-10-16-28(17-11-25)37-23-8-22-35(5-2)6-3)24-36(32)27-14-20-30(21-15-27)38-29-18-12-26(33)13-19-29/h10-21,24H,4-9,22-23H2,1-3H3",CCCCC1=NC(=CN1C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C4=CC=C(C=C4)OCCCN(CC)CC,KJNNWYBAOPXVJY-UHFFFAOYSA-N,9,8.3,13,4,NA,NA,NA,2,NA,NA,1060,326,NA,NA,NA,163,NA,NA,3,19
11182632,"6,7-Dihydro-8(5H)-indolizinone",135.16,C8H9NO,"InChI=1S/C8H9NO/c10-8-4-2-6-9-5-1-3-7(8)9/h1,3,5H,2,4,6H2",C1CC(=O)C2=CC=CN2C1,JHDCRSBRRZPACW-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11184481,"1,4-Diazabicyclo(3.2.2)nonane, 4-(5-methyloxazolo(4,5-b)pyridin-2-yl)-",258.32,C14H18N4O,"InChI=1S/C14H18N4O/c1-10-2-3-12-13(15-10)16-14(19-12)18-9-8-17-6-4-11(18)5-7-17/h2-3,11H,4-9H2,1H3",CC1=NC2=C(C=C1)OC(=N2)N3CCN4CCC3CC4,BSNKYWSMUAGMDO-UHFFFAOYSA-N,7,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11186786,3-(4-Hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+",CC(C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C,SWPKMTGYQGHLJS-JXMROGBWSA-N,6,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
11188331,4-[(6-Methoxyquinolin-8-yl)sulfamoylcarbonyl]benzoic Acid,386.4,C18H14N2O6S,"InChI=1S/C18H14N2O6S/c1-26-14-9-13-3-2-8-19-16(13)15(10-14)20-27(24,25)18(23)12-6-4-11(5-7-12)17(21)22/h2-10,20H,1H3,(H,21,22)",COC1=CC(=C2C(=C1)C=CC=N2)NS(=O)(=O)C(=O)C3=CC=C(C=C3)C(=O)O,KBZXXJCBICGIPB-UHFFFAOYSA-N,2,2.1,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
11188409,Galeterone,388.5,C26H32N2O,"InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1",C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4N5C=NC6=CC=CC=C65)C)O,PAFKTGFSEFKSQG-PAASFTFBSA-N,11,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
11191162,"3-Azetidinecarboxamide, 1-(7-(2-chlorophenyl)-8-(4-chlorophenyl)-2-methylpyrazolo(1,5-a)-1,3,5-triazin-4-yl)-3-(ethylamino)-",496.4,C24H23Cl2N7O,"InChI=1S/C24H23Cl2N7O/c1-3-28-24(22(27)34)12-32(13-24)23-30-14(2)29-21-19(15-8-10-16(25)11-9-15)20(31-33(21)23)17-6-4-5-7-18(17)26/h4-11,28H,3,12-13H2,1-2H3,(H2,27,34)",CCNC1(CN(C1)C2=NC(=NC3=C(C(=NN32)C4=CC=CC=C4Cl)C5=CC=C(C=C5)Cl)C)C(=O)N,XJFUIILGVMOOHV-UHFFFAOYSA-N,6,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
11193108,Hydroxypropyl bispalmitamide monoethanolamide,655,C39H78N2O5,"InChI=1S/C39H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(45)40(31-33-42)35-37(44)36-41(32-34-43)39(46)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,42-44H,3-36H2,1-2H3",CCCCCCCCCCCCCCCC(=O)N(CCO)CC(CN(CCO)C(=O)CCCCCCCCCCCCCCC)O,PDRAHDYJNDYBNK-UHFFFAOYSA-N,4,11.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11193251,Flubendiamide,682.4,C23H22F7IN2O4S,"InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)",CC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)C2=C(C(=CC=C2)I)C(=O)NC(C)(C)CS(=O)(=O)C,ZGNITFSDLCMLGI-UHFFFAOYSA-N,14,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
11194471,Allyl tert-butyl carbonate,158.19,C8H14O3,"InChI=1S/C8H14O3/c1-5-6-10-7(9)11-8(2,3)4/h5H,1,6H2,2-4H3",CC(C)(C)OC(=O)OCC=C,SWQDRYKDDGFPLL-UHFFFAOYSA-N,3,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11196273,Anti-phosphotyrosine,261.17,C9H12NO6P,"InChI=1S/C9H12NO6P/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16/h1-4,8,11H,5H2,(H,12,13)(H3,10,14,15,16)",C1=CC(=CC=C1CC(C(=O)O)NP(=O)(O)O)O,HBOCNGZYIAZFSU-UHFFFAOYSA-N,2,-0.6,5,NA,NA,1,NA,3,NA,NA,306,NA,NA,61,NA,183,NA,NA,3,9
11197931,"(3As,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol",318.3,C18H16F2O3,"InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1",C1[C@H]2[C@@H](CC1(F)F)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O,QJSMFUTULGSHNQ-ZOBUZTSGSA-N,9,4,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,87,NA,260,NA,NA,2,4
11198569,(2s)-1-[1-(4-Phenylbutanoyl)-L-Prolyl]pyrrolidine-2-Carbonitrile,339.4,C20H25N3O2,"InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2/t17-,18-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)CCCC3=CC=CC=C3)C#N,SPXFAUXQZWJGCJ-ROUUACIJSA-N,8,2.3,1,NA,NA,9,NA,10,NA,1,81,NA,NA,725,NA,806,NA,81,4,21
11198769,N-Benzylpalmitamide,345.6,C23H39NO,"InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)",CCCCCCCCCCCCCCCC(=O)NCC1=CC=CC=C1,MLGPKWUKOQAAGI-UHFFFAOYSA-N,8,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11199742,Hypoestoxide,376.5,C22H32O5,"InChI=1S/C22H32O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h14,16-19H,1,7-11H2,2-6H3/t14-,16+,17-,18-,19-,21-,22-/m0/s1",CC(=O)O[C@@H]1C[C@]2([C@@H](O2)CC[C@]3([C@@H](O3)C[C@@H]4CC(=O)C(=C)[C@@H]1C4(C)C)C)C,HNPAHGHFONBTLV-KSJQNFQUSA-N,5,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
11199915,Benzyl N-[(2s)-3-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]butan-2-yl]carbamate,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1",CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2,NGBKFLTYGSREKK-ANYOKISRSA-N,8,2.7,10,NA,NA,4,NA,19,1,NA,667,NA,NA,267,NA,1267,67,NA,4,34
11201035,Phtpp,423.3,C20H11F6N3O,"InChI=1S/C20H11F6N3O/c21-19(22,23)14-10-15(20(24,25)26)29-18(27-14)16(11-6-8-13(30)9-7-11)17(28-29)12-4-2-1-3-5-12/h1-10,30H",C1=CC=C(C=C1)C2=NN3C(=CC(=NC3=C2C4=CC=C(C=C4)O)C(F)(F)F)C(F)(F)F,AEZPAUSGTAHLOQ-UHFFFAOYSA-N,8,5.1,2,1,NA,NA,NA,1,NA,NA,140,70,NA,NA,NA,70,NA,NA,3,4
11203271,Perphenazine 4-aminobutyrate,489.1,C25H33ClN4O2S,"InChI=1S/C25H33ClN4O2S/c26-20-8-9-24-22(19-20)30(21-5-1-2-6-23(21)33-24)12-4-11-28-13-15-29(16-14-28)17-18-32-25(31)7-3-10-27/h1-2,5-6,8-9,19H,3-4,7,10-18,27H2",C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCOC(=O)CCCN,BABFYCSPNDKXRI-UHFFFAOYSA-N,7,4.1,1,NA,NA,1,NA,NA,1,NA,87,NA,NA,87,NA,NA,87,NA,3,3
11204185,Siphonaxanthin,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-28(16-12-17-30(3)20-21-36-31(4)22-34(42)25-39(36,6)7)14-10-11-15-29(2)18-13-19-33(27-41)38(44)24-37-32(5)23-35(43)26-40(37,8)9/h10-22,34-36,41-43H,23-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,36-/m0/s1",CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=C[C@@H](CC2(C)C)O)C)/C)/CO,SUCKEYMKNGZJHK-ZARIWKGHSA-N,5,8.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
11207049,"4-Iodobenzene-1,2-diamine",234.04,C6H7IN2,"InChI=1S/C6H7IN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2",C1=CC(=C(C=C1I)N)N,FUOSRKZBOIVBOS-UHFFFAOYSA-N,3,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11208839,(+)-Isofebrifugine,301.34,C16H19N3O3,"InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15-/m0/s1",C1C[C@@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC=CC=C3C2=O)O,FWVHWDSCPKXMDB-GJZGRUSLSA-N,8,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
11210478,"(S,E)-3-(6-Bromopyridin-2-yl)-2-cyano-N-(1-phenylethyl)acrylamide",356.2,C17H14BrN3O,"InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1",C[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=NC(=CC=C2)Br)/C#N,VFUAJMPDXIRPKO-LQELWAHVSA-N,10,3.4,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
11213350,(20S)-Protopanaxadiol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-HKUCOEKDSA-N,8,7.2,6,2,NA,1,NA,9,NA,NA,378,126,NA,63,NA,568,NA,NA,4,18
11214940,Erastin,547,C30H31ClN4O4,"InChI=1S/C30H31ClN4O4/c1-3-38-27-11-7-6-10-26(27)35-29(32-25-9-5-4-8-24(25)30(35)37)21(2)33-16-18-34(19-17-33)28(36)20-39-23-14-12-22(31)13-15-23/h4-15,21H,3,16-20H2,1-2H3",CCOC1=CC=CC=C1N2C(=O)C3=CC=CC=C3N=C2C(C)N4CCN(CC4)C(=O)COC5=CC=C(C=C5)Cl,BKQFRNYHFIQEKN-UHFFFAOYSA-N,9,4.8,7,NA,NA,8,NA,28,1,NA,444,NA,NA,507,NA,1776,63,NA,4,44
11219133,Isoplatydesmine,259.3,C15H17NO3,"InChI=1S/C15H17NO3/c1-15(2,18)12-8-10-13(17)9-6-4-5-7-11(9)16(3)14(10)19-12/h4-7,12,18H,8H2,1-3H3",CC(C)(C1CC2=C(O1)N(C3=CC=CC=C3C2=O)C)O,VLHROMVHVKMNLA-UHFFFAOYSA-N,4,1.9,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
11219835,Ataluren,284.24,C15H9FN2O3,"InChI=1S/C15H9FN2O3/c16-12-7-2-1-6-11(12)14-17-13(18-21-14)9-4-3-5-10(8-9)15(19)20/h1-8H,(H,19,20)",C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F,OOUGLTULBSNHNF-UHFFFAOYSA-N,12,3.1,NA,1,NA,1,NA,6,NA,NA,NA,67,NA,67,NA,402,NA,NA,3,8
11224984,"(Z)-5-((Z)-3-Chloro-4-((S)-2,3-dihydroxypropoxy)benzylidene)-2-(propylimino)-3-(o-tolyl)thiazolidin-4-one",461,C23H25ClN2O4S,"InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m0/s1",CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@H](CO)O)Cl)/S1)C3=CC=CC=C3C,LPAUOXUZGSBGDU-KDFPNGMWSA-N,9,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11226090,Taranabant,516,C27H25ClF3N3O2,"InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1",C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC=CC(=C2)C#N)NC(=O)C(C)(C)OC3=NC=C(C=C3)C(F)(F)F,QLYKJCMUNUWAGO-GAJHUEQPSA-N,13,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
11226684,Epoxomicin,554.7,C28H50N4O7,"InChI=1S/C28H50N4O7/c1-11-16(5)21(30-27(38)23(17(6)12-2)32(10)19(8)34)25(36)31-22(18(7)33)26(37)29-20(13-15(3)4)24(35)28(9)14-39-28/h15-18,20-23,33H,11-14H2,1-10H3,(H,29,37)(H,30,38)(H,31,36)/t16-,17-,18+,20-,21-,22-,23-,28+/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C,DOGIDQKFVLKMLQ-JTHVHQAWSA-N,10,2.3,11,1,7,25,NA,31,5,1,721,66,459,1639,NA,2033,328,66,7,81
11228183,Abt-737,813.4,C42H45ClN6O5S2,"InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1",CN(C)CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-],HPLNQCPCUACXLM-PGUFJCEWSA-N,10,9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,58,NA,58,NA,NA,2,2
11228257,SIMes,306.4,C21H26N2,"InChI=1S/C21H26N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9-12H,7-8H2,1-6H3",CC1=CC(=C(C(=C1)C)N2CC[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C,LSMWOQFDLBIYPM-UHFFFAOYSA-N,4,5.3,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
11228693,Morroniside,406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10+,11+,12+,13-,14+,16-,17-/m0/s1",C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-SFBCHFHNSA-N,6,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
11228694,Cornuside,542.5,C24H30O14,"InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3/t11-,12+,16-,18-,19+,20-,23+,24+/m1/s1",COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCOC(=O)C2=CC(=C(C(=C2)O)O)O)C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,SMTKSCGLXONVGL-UPIRYGIPSA-N,6,-0.2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
11233873,"4-(4-Fluorophenyl)-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide",365.4,C19H16FN5O2,"InChI=1S/C19H16FN5O2/c1-10-16(17(24-19(27)22-10)11-2-4-13(20)5-3-11)18(26)23-14-6-7-15-12(8-14)9-21-25-15/h2-9,17H,1H3,(H,21,25)(H,23,26)(H2,22,24,27)",CC1=C(C(NC(=O)N1)C2=CC=C(C=C2)F)C(=O)NC3=CC4=C(C=C3)NN=C4,HEAIGWIZTYAQTC-UHFFFAOYSA-N,8,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
11235729,"(1s,3s,5s)-2-{(2s)-2-Amino-2-[(1r,3s,5r,7s)-3-Hydroxytricyclo[3.3.1.1~3,7~]dec-1-Yl]acetyl}-2-Azabicyclo[3.1.0]hexane-3-Carbonitrile",315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17?,18?/m1/s1",C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-KFHUQKARSA-N,15,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
11238147,"(6S,9As)-6-[(4-hydroxyphenyl)methyl]-8-(1-naphthalenylmethyl)-4,7-dioxo-N-(phenylmethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide",548.6,C33H32N4O4,"InChI=1S/C33H32N4O4/c38-27-15-13-23(14-16-27)19-29-32(40)35(21-26-11-6-10-25-9-4-5-12-28(25)26)22-30-36(18-17-31(39)37(29)30)33(41)34-20-24-7-2-1-3-8-24/h1-16,29-30,38H,17-22H2,(H,34,41)/t29-,30+/m0/s1",C1CN([C@H]2CN(C(=O)[C@@H](N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6,HQWTUOLCGKIECB-XZWHSSHBSA-N,7,4.1,3,NA,1,1,NA,4,NA,NA,200,NA,67,67,NA,267,NA,NA,4,9
11240471,N-Ethyl-N-methylcarbamoyl chloride,121.56,C4H8ClNO,"InChI=1S/C4H8ClNO/c1-3-6(2)4(5)7/h3H2,1-2H3",CCN(C)C(=O)Cl,XZVYDRLPXWFRIS-UHFFFAOYSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11241066,5-t-Butoxycarbonyl-5-methyl-1-pyrroline N-oxide,199.25,C10H17NO3,"InChI=1S/C10H17NO3/c1-9(2,3)14-8(12)10(4)6-5-7-11(10)13/h7H,5-6H2,1-4H3",CC1(CCC=[N+]1[O-])C(=O)OC(C)(C)C,MDMUYJRRYYXDLZ-UHFFFAOYSA-N,2,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11241427,N(6)-(2-Carboxyethyl)-L-lysine,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m0/s1",C(CCNCCC(=O)O)C[C@@H](C(=O)O)N,SPBWCBIQZFYDOE-ZETCQYMHSA-N,4,-5.3,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
11241545,"(3R,6E)-Nerolidol",222.37,C15H26O,"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1",CC(=CCC/C(=C/CC[C@](C)(C=C)O)/C)C,FQTLCLSUCSAZDY-GOFCXVBSSA-N,12,4.6,2,NA,NA,1,NA,3,NA,NA,135,NA,NA,68,NA,203,NA,NA,3,6
11243002,1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one,281.4,C19H23NO,"InChI=1S/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3",CCCC(C(=O)C1=CC2=CC=CC=C2C=C1)N3CCCC3,DTNUPBSOODGRKW-UHFFFAOYSA-N,9,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
11243537,"(1R,2S,3S,4S,5R,9S,11S,12S,14R)-7-Amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol",301.25,C11H15N3O7,"InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,9+,10-,11+/m1/s1",C([C@@]1([C@H]2[C@@H]3[C@H]4N=C(N[C@@]35[C@@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O,STNXQECXKDMLJK-PZKHIREQSA-N,3,-4.9,1,NA,1,NA,NA,1,NA,NA,90,NA,90,NA,NA,90,NA,NA,3,3
11243969,Saxagliptin,315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1",C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-SGTAVMJGSA-N,16,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
11245456,Cdppb,364.4,C23H16N4O,"InChI=1S/C23H16N4O/c24-16-17-8-7-11-19(14-17)23(28)25-22-15-21(18-9-3-1-4-10-18)26-27(22)20-12-5-2-6-13-20/h1-15H,(H,25,28)",C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=CC(=C3)C#N)C4=CC=CC=C4,BKUIZWILNWHFHD-UHFFFAOYSA-N,9,4.4,4,NA,2,NA,NA,3,NA,NA,295,NA,147,NA,NA,221,NA,NA,3,9
11249248,"4-[2-[(1R)-1-(N-(4-Chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid",511.9,C24H21ClF3NO4S,"InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)/t15-/m1/s1",C[C@H](C1=C(C=C(C=C1)F)CCCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl,IZAOBRWCUGOKNH-OAHLLOKOSA-N,9,5.6,12,NA,NA,NA,NA,NA,NA,NA,1010,NA,NA,NA,NA,NA,NA,NA,1,12
11249342,Posiphen,337.4,C20H23N3O2,"InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m0/s1",C[C@]12CCN([C@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)C,PBHFNBQPZCRWQP-AZUAARDMSA-N,7,2.3,17,2,NA,3,NA,5,NA,NA,1364,161,NA,241,NA,401,NA,NA,4,27
11250133,Procyanidin B1,578.5,C30H26O12,"InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1",C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O,XFZJEEAOWLFHDH-UKWJTHFESA-N,9,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
11250888,beta-NADH,665.4,C21H29N7O14P2,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1",C1C=CN(C=C1C(=O)N)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,BOPGDPNILDQYTO-DQQFMEOOSA-N,1,-5.7,1,NA,NA,1,NA,1,NA,NA,81,NA,NA,81,NA,81,NA,NA,3,3
11251471,Pyrrophenone,850,C49H37F2N3O5S2,"InChI=1S/C49H37F2N3O5S2/c50-36-24-25-41(42(51)27-36)44(55)39-18-10-11-19-40(39)47(58)54-30-38(28-37(54)29-52-45(56)32-22-20-31(21-23-32)26-43-46(57)53-48(59)60-43)61-49(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-27,37-38H,28-30H2,(H,52,56)(H,53,57,59)/b43-26-/t37-,38+/m0/s1",C1[C@H](CN([C@@H]1CNC(=O)C2=CC=C(C=C2)/C=C\\3/C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8,XSCZRVUQXBBTRO-GYCZXHFISA-N,8,9.8,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
11253859,Lucidone,256.25,C15H12O4,"InChI=1S/C15H12O4/c1-19-13-9-12(17)14(15(13)18)11(16)8-7-10-5-3-2-4-6-10/h2-9,18H,1H3/b8-7+",COC1=CC(=O)C(=C1O)C(=O)/C=C/C2=CC=CC=C2,ANPTXNYQLGJVRE-BQYQJAHWSA-N,6,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
11255350,Desmethylescitalopram,310.4,C19H19FN2O,"InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/t19-/m0/s1",CNCCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,PTJADDMMFYXMMG-IBGZPJMESA-N,7,2.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
11256664,Roxadustat,352.3,C19H16N2O5,"InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)",CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3,YOZBGTLTNGAVFU-UHFFFAOYSA-N,12,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
11256720,Intepirdine,353.4,C19H19N3O2S,"InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2",C1CN(CCN1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4,JJZFWROHYSMCMU-UHFFFAOYSA-N,11,2.5,19,7,NA,2,NA,5,NA,1,1483,546,NA,156,NA,390,NA,78,5,34
11258227,Ascochlorin,404.9,C23H29ClO4,"InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/b11-10+,13-6+/t14-,16+,23+/m1/s1",C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)C,SETVRSKZJJWOPA-FLDGXQSCSA-N,9,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
11259583,3-[[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid,455.5,C25H20F3NO2S,"InChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)",C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(S3)C=CC(=C4)CNCCC(=O)O)C(F)(F)F,SKYYWSWIUKISCX-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,1,2
11261800,Uscharin,587.7,C31H41NO8S,"InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1",C[C@@H]1C[C@]2([C@]3([C@@H](O1)O[C@@H]4C[C@@H]5CC[C@@H]6[C@@H]([C@]5(C[C@H]4O3)C=O)CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)N=CCS2,DONIPVCAKBPJLH-IGACXKNBSA-N,7,1.4,1,NA,NA,1,NA,1,NA,NA,91,NA,NA,91,NA,91,NA,NA,3,3
11266523,Cardanol,298.5,C21H30O,"InChI=1S/C21H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h2,4-5,7-8,15,17-19,22H,1,3,6,9-14,16H2/b5-4-,8-7-",C=CC/C=C\\C/C=C\\CCCCCCCC1=CC(=CC=C1)O,JOLVYUIAMRUBRK-UTOQUPLUSA-N,8,7.6,3,NA,NA,NA,NA,NA,NA,NA,232,NA,NA,NA,NA,NA,NA,NA,1,3
11267816,"(3Ar,4S,9bS)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide",340.4,C19H20N2O2S,"InChI=1S/C19H20N2O2S/c1-12-5-7-13(8-6-12)19-16-4-2-3-15(16)17-11-14(24(20,22)23)9-10-18(17)21-19/h2-3,5-11,15-16,19,21H,4H2,1H3,(H2,20,22,23)/t15-,16+,19+/m0/s1",CC1=CC=C(C=C1)[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)S(=O)(=O)N,ZQHGDAGUSJKOSO-FRQCXROJSA-N,2,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11268547,"(4R,6S,8R,9Z,11E)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15+/m1/s1",C[C@@H]1C[C@H]2[C@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-HBUVGVEXSA-N,6,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
11269353,Begacestat,391.7,C9H8ClF6NO3S2,"InChI=1S/C9H8ClF6NO3S2/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16/h1-2,4,7,17-18H,3H2/t4-/m1/s1",C1=C(SC(=C1)Cl)S(=O)(=O)N[C@H](CO)C(C(F)(F)F)C(F)(F)F,PSXOKXJMVRSARX-SCSAIBSYSA-N,9,3.7,5,NA,NA,NA,NA,2,NA,NA,443,NA,NA,NA,NA,177,NA,NA,2,7
11272241,Bis-(tetramethyl hydroxypiperidinyl) sebacate,512.7,C28H52N2O6,"InChI=1S/C28H52N2O6/c1-25(2)17-21(18-26(3,4)29(25)33)35-23(31)15-13-11-9-10-12-14-16-24(32)36-22-19-27(5,6)30(34)28(7,8)20-22/h21-22,33-34H,9-20H2,1-8H3",CC1(CC(CC(N1O)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(N(C(C2)(C)C)O)(C)C)C,SXPLGYBFGPYAHS-UHFFFAOYSA-N,4,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11273547,Fucoxanthinol,616.9,C40H56O5,"InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\\C)/C=C=C3[C@](C[C@H](CC3(C)C)O)(C)O,NZEPSBGUXWWWSI-FWFPOGQTSA-N,7,7.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
11277418,1-(4-Chlorophenyl)-4-(piperidin-1-yl)-1H-imidazol-2(5H)-one,277.75,C14H16ClN3O,"InChI=1S/C14H16ClN3O/c15-11-4-6-12(7-5-11)18-10-13(16-14(18)19)17-8-2-1-3-9-17/h4-7H,1-3,8-10H2",C1CCN(CC1)C2=NC(=O)N(C2)C3=CC=C(C=C3)Cl,YGXIELIREXEJQN-UHFFFAOYSA-N,6,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
11281011,Arbaclofen placarbil,399.9,C19H26ClNO6,"InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1",CC(C)[C@@H](OC(=O)C(C)C)OC(=O)NC[C@H](CC(=O)O)C1=CC=C(C=C1)Cl,JXTAALBWJQJLGN-KSSFIOAISA-N,8,4.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
11282394,"3-(3,4-Dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one",452.4,C21H24O11,"InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1",C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O,VCPUQYKWJRESOC-VJXVFPJBSA-N,6,-0.2,2,NA,NA,1,NA,2,NA,NA,149,NA,NA,75,NA,149,NA,NA,3,5
11285792,Cenicriviroc,696.9,C41H52N4O4S,"InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1",CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C,PNDKCRDVVKJPKG-WHERJAGFSA-N,12,7.5,1,1,NA,NA,NA,1,NA,NA,72,72,NA,NA,NA,72,NA,NA,3,3
11286230,Nystatin,926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-NQTDYLQESA-N,16,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
11286501,3-(1H-Pyrrol-2-yl)propanoic Acid,139.15,C7H9NO2,"InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10)",C1=CNC(=C1)CCC(=O)O,XDNDSAQVXNZKGP-UHFFFAOYSA-N,4,0.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
11290116,"N-[Amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide",318.4,C19H18N4O,"InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)",C1=CC=C(C=C1)C2=CC=C(N2CC(=O)N=C(N)N)C3=CC=CC=C3,WVLDNAVUCUAGDP-UHFFFAOYSA-N,7,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11290503,20-Deoxyingenol,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-9-6-12-14-13(18(14,4)5)7-11(3)19(17(12)23)8-10(2)16(22)20(19,24)15(9)21/h6,8,11-16,21-22,24H,7H2,1-5H3/t11-,12+,13-,14+,15-,16+,19+,20+/m1/s1",C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)C,FOSYZKSOJUQLTD-NHPMXQBPSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11294368,Withanolide A,470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C,DXWHOKCXBGLTMQ-SFQAJKIESA-N,4,3.3,10,3,1,4,NA,13,NA,NA,738,222,74,295,NA,960,NA,NA,5,31
11296583,Pirarubicin,627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,KMSKQZKKOZQFFG-YXRRJAAWSA-N,12,2.7,1,1,NA,NA,NA,NA,NA,NA,57,57,NA,NA,NA,NA,NA,NA,2,2
11298625,"(1S,4S)-1,6-Dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene",202.33,C15H22,"InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m1/s1",C[C@@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)C,PGTJIOWQJWHTJJ-CHWSQXEVSA-N,4,5.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
11299620,"6-Dipropylamino-5,6,7,8-tetrahydro-naphthalen-1-ol",247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m0/s1",CCCN(CCC)[C@H]1CCC2=C(C1)C=CC=C2O,MDBWEQVKJDMEMK-AWEZNQCLSA-N,8,4.1,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,347,NA,NA,87,NA,2,5
11300750,Mycoepoxydiene,290.31,C16H18O5,"InChI=1S/C16H18O5/c1-9-11-5-3-4-6-12(20-11)15(9)16-13(19-10(2)17)7-8-14(18)21-16/h3-9,11-13,15-16H,1-2H3/t9-,11-,12+,13+,15-,16-/m1/s1",C[C@@H]1[C@H]2C=CC=C[C@@H]([C@@H]1[C@H]3[C@H](C=CC(=O)O3)OC(=O)C)O2,MQZRLGPPQPUHBI-SUVXLDSESA-N,6,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
11300974,Rac-GR24,298.29,C17H14O5,"InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14+,15-/m0/s1",CC1=C[C@@H](OC1=O)O/C=C/2\\[C@@H]3CC4=CC=CC=C4[C@@H]3OC2=O,XHSDUVBUZOUAOQ-VEEPAONSSA-N,5,2.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
11301655,"2-[[4-(3,4-Dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole",320.4,C20H24N4,"InChI=1S/C20H24N4/c1-15-7-8-17(13-16(15)2)24-11-9-23(10-12-24)14-20-21-18-5-3-4-6-19(18)22-20/h3-8,13H,9-12,14H2,1-2H3,(H,21,22)",CC1=C(C=C(C=C1)N2CCN(CC2)CC3=NC4=CC=CC=C4N3)C,SAQMCVDGOIRQTC-UHFFFAOYSA-N,6,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11302540,5-(4-Phenoxybutoxy)psoralen,350.4,C21H18O5,"InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2",C1=CC=C(C=C1)OCCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4,KINMYBBFQRSVLL-UHFFFAOYSA-N,8,4.7,2,NA,NA,1,NA,1,NA,NA,147,NA,NA,73,NA,73,NA,NA,3,4
11304302,CID 11304302,406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9+,10?,11+,12+,13-,14+,16-,17-/m0/s1",C[C@H]1[C@@H]2[C@H](CC(O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-KKORFXOPSA-N,3,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
11306390,gamma-Secretase Inhibitor XXI,490.5,C27H24F2N4O3,"InChI=1S/C27H24F2N4O3/c1-16(30-23(34)14-17-12-19(28)15-20(29)13-17)26(35)32-25-27(36)33(2)22-11-7-6-10-21(22)24(31-25)18-8-4-3-5-9-18/h3-13,15-16,25H,14H2,1-2H3,(H,30,34)(H,32,35)/t16-,25+/m0/s1",C[C@@H](C(=O)N[C@@H]1C(=O)N(C2=CC=CC=C2C(=N1)C3=CC=CC=C3)C)NC(=O)CC4=CC(=CC(=C4)F)F,JNGZXGGOCLZBFB-IVCQMTBJSA-N,8,3.6,2,NA,NA,1,NA,1,NA,NA,155,NA,NA,78,NA,78,NA,NA,3,4
11311691,Glyceryl ferulate,268.26,C13H16O6,"InChI=1S/C13H16O6/c1-18-12-6-9(2-4-11(12)16)3-5-13(17)19-8-10(15)7-14/h2-6,10,14-16H,7-8H2,1H3/b5-3+",COC1=C(C=CC(=C1)/C=C/C(=O)OCC(CO)O)O,QXRAHTFDPBQKIM-HWKANZROSA-N,5,0.5,1,NA,NA,1,NA,2,NA,NA,96,NA,NA,96,NA,191,NA,NA,3,4
11313361,"(3,4-Dihydro-2h-pyrano[2,3-b]quinolin-7-yl)-(cis-4-methoxycyclohexyl)-methanone",325.4,C20H23NO3,"InChI=1S/C20H23NO3/c1-23-17-7-4-13(5-8-17)19(22)14-6-9-18-16(11-14)12-15-3-2-10-24-20(15)21-18/h6,9,11-13,17H,2-5,7-8,10H2,1H3",COC1CCC(CC1)C(=O)C2=CC3=CC4=C(N=C3C=C2)OCCC4,QOTAQTRFJWLFCR-UHFFFAOYSA-N,9,3.7,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,77,NA,308,NA,NA,2,5
11313622,Tideglusib,334.4,C19H14N2O2S,"InChI=1S/C19H14N2O2S/c22-18-20(13-14-7-2-1-3-8-14)19(23)24-21(18)17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2",C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43,PMJIHLSCWIDGMD-UHFFFAOYSA-N,13,4.3,18,2,NA,6,NA,13,6,1,1313,146,NA,438,NA,948,438,73,6,46
11317883,Ryanodine,493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1",C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-SFEDZAPPSA-N,11,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
11318905,Trofinetide,315.32,C13H21N3O6,"InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13-/m0/s1",C[C@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)O,BUSXWGRAOZQTEY-SDBXPKJASA-N,10,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11320345,3-Normeridamycin,808,C44H73NO12,"InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18+,27-20+,32-14+",CC/C/1=C\\CC(OC(=O)C2CCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(C(CC(CC(/C(=C/C(CC(C1O)C)C)/C)O)O)O)C)O)C)O)/C(=C/C(C)C(C)O)/C,UNSKIISCJFJWTL-WIDVRGBZSA-N,4,4.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
11324292,"4-(4-Ethylpiperazin-1-yl)-1-(2,3,4-trihydroxyphenyl)butan-1-one",308.37,C16H24N2O4,"InChI=1S/C16H24N2O4/c1-2-17-8-10-18(11-9-17)7-3-4-13(19)12-5-6-14(20)16(22)15(12)21/h5-6,20-22H,2-4,7-11H2,1H3",CCN1CCN(CC1)CCCC(=O)C2=C(C(=C(C=C2)O)O)O,CHMCTCIESFIOFS-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11324912,"(E)-3-[(2R,3R)-3-(3,4-Dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal",328.3,C18H16O6,"InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m1/s1",C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O,SDDXIQONGFZHJH-ZHEVZCJESA-N,4,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11326613,"3,4-DI-1H-Indol-3-YL-1H-pyrrole-2,5-dicarboxylic acid",385.4,C22H15N3O4,"InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)",C1=CC=C2C(=C1)C(=CN2)C3=C(NC(=C3C4=CNC5=CC=CC=C54)C(=O)O)C(=O)O,FZDVNXHYGMEEDT-UHFFFAOYSA-N,7,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11330431,3-(Dimethylamino)propanamide,116.16,C5H12N2O,"InChI=1S/C5H12N2O/c1-7(2)4-3-5(6)8/h3-4H2,1-2H3,(H2,6,8)",CN(C)CCC(=O)N,NIXQLMVKRBUSPF-UHFFFAOYSA-N,4,-0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
11333049,Fluorone,196.2,C13H8O2,InChI=1S/C13H8O2/c14-11-6-5-10-7-9-3-1-2-4-12(9)15-13(10)8-11/h1-8H,C1=CC=C2C(=C1)C=C3C=CC(=O)C=C3O2,FRIPRWYKBIOZJU-UHFFFAOYSA-N,4,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11336941,Methyl Carnosate,346.5,C21H30O4,"InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(24)25-5)16(13)18(23)17(14)22/h11-12,15,22-23H,6-10H2,1-5H3/t15-,21+/m0/s1",CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C(=O)OC)O)O,IIJLVJMZYPZQLW-YCRPNKLZSA-N,5,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11338033,"4-(2,6-Dichlorobenzamido)-N-(piperidin-4-yl)-1H-pyrazole-3-carboxamide",382.2,C16H17Cl2N5O2,"InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)",C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl,OVPNQJVDAFNBDN-UHFFFAOYSA-N,11,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
11344028,(2S)-2-Aminohex-5-ynoic acid,127.14,C6H9NO2,"InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1",C#CCC[C@@H](C(=O)O)N,SCGJGNWMYSYORS-YFKPBYRVSA-N,6,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
11344211,3H-Benzo[e]indole,167.21,C12H9N,"InChI=1S/C12H9N/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12/h1-8,13H",C1=CC=C2C(=C1)C=CC3=C2C=CN3,ALGIYXGLGIECNT-UHFFFAOYSA-N,3,3.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11346210,Vindeburnol,268.35,C17H20N2O,"InChI=1S/C17H20N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-6,11,15-16,20H,3-4,7-10H2",C1CC2CC(N3C4=CC=CC=C4C5=C3C2N(C1)CC5)O,KOIGYXJOGRVNIS-UHFFFAOYSA-N,5,2.2,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
11347895,2-Amino-5-[(1-Methoxy-2-Methylindolizin-3-Yl)carbonyl]benzoic Acid,324.3,C18H16N2O4,"InChI=1S/C18H16N2O4/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23/h3-9H,19H2,1-2H3,(H,22,23)",CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)O,SNMCWIDCSPHZRD-UHFFFAOYSA-N,5,3.9,5,1,4,4,NA,6,NA,NA,259,52,208,208,NA,311,NA,NA,5,20
11351021,Lexibulin,434.5,C24H30N6O2,"InChI=1S/C24H30N6O2/c1-5-8-19(18-9-7-12-25-15-18)28-22-16(3)14-27-23(30-22)17-10-11-20(21(13-17)32-4)29-24(31)26-6-2/h7,9-15,19H,5-6,8H2,1-4H3,(H2,26,29,31)(H,27,28,30)/t19-/m0/s1",CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC,MTJHLONVHHPNSI-IBGZPJMESA-N,11,3.6,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
11351968,"N-[1-[[(Cyanoamino)(5-quinolinylimino)methyl]amino]-2,2-dimethylpropyl]-3,4-dimethoxybenzeneacetamide",474.6,C26H30N6O3,"InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)",CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(\\NC#N)/NC2=CC=CC3=C2C=CC=N3,PUHSRMSFDASMAE-UHFFFAOYSA-N,6,4.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
11353099,Dictyostatin,532.8,C32H52O6,"InChI=1S/C32H52O6/c1-8-9-12-24(5)32-26(7)28(34)18-15-21(2)19-25(6)31(37)23(4)16-17-27(33)20-29(35)22(3)13-10-11-14-30(36)38-32/h8-14,16-17,21-29,31-35,37H,1,15,18-20H2,2-7H3/b12-9-,13-10+,14-11-,17-16-/t21-,22+,23-,24-,25-,26-,27+,28+,29-,31-,32-/m0/s1",C[C@H]1CC[C@H]([C@@H]([C@@H](OC(=O)/C=C\\C=C\\[C@H]([C@H](C[C@@H](/C=C\\[C@@H]([C@@H]([C@H](C1)C)O)C)O)O)C)[C@@H](C)/C=C\\C=C)C)O,OFPZNTXZCGKCMU-VXBOPZJTSA-N,9,6.5,3,1,NA,NA,NA,3,NA,NA,241,80,NA,NA,NA,241,NA,NA,3,7
11354606,Eribulin,729.9,C40H59NO11,"InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1",C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O,UFNVPOGXISZXJD-JBQZKEIOSA-N,13,1.1,2,1,NA,NA,NA,2,NA,NA,117,58,NA,NA,NA,117,NA,NA,3,5
11358077,alpha-Dihydroartemisinin,284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,13-,14-,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-KDTBHNEXSA-N,11,2.5,4,NA,2,1,NA,7,NA,NA,219,NA,109,55,NA,383,NA,NA,4,14
11358436,"(3e,3Ar,8bs)-3-({[(2r)-4-Methyl-5-Oxo-2,5-Dihydrofuran-2-Yl]oxy}methylidene)-3,3a,4,8b-Tetrahydro-2h-Indeno[1,2-B]furan-2-One",298.29,C17H14O5,"InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8+/t12-,14-,15-/m1/s1",CC1=C[C@@H](OC1=O)O/C=C/2\\[C@H]3CC4=CC=CC=C4[C@H]3OC2=O,XHSDUVBUZOUAOQ-WJQMYRPNSA-N,7,2.2,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
11358855,"2-Thiophenesulfonamide, 5-chloro-N-((1S)-2-ethyl-1-(hydroxymethyl)butyl)-",311.9,C11H18ClNO3S2,"InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1",CCC(CC)[C@@H](CO)NS(=O)(=O)C1=CC=C(S1)Cl,PYZFRRVBPNGCBX-SECBINFHSA-N,9,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11363176,Ponesimod,461,C23H25ClN2O4S,"InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?/t17-/m1/s1",CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C,LPAUOXUZGSBGDU-ULCCENQXSA-N,13,4.6,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,219,NA,NA,2,4
11364421,"4-{[(7r)-8-Cyclopentyl-7-Ethyl-5-Methyl-6-Oxo-5,6,7,8-Tetrahydropteridin-2-Yl]amino}-3-Methoxy-N-(1-Methylpiperidin-4-Yl)benzamide",521.7,C28H39N7O3,"InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1",CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C,XQVVPGYIWAGRNI-JOCHJYFZSA-N,10,3.7,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,134,NA,134,NA,NA,2,4
11367061,"3,3-Dimethylhexanoic Acid",144.21,C8H16O2,"InChI=1S/C8H16O2/c1-4-5-8(2,3)6-7(9)10/h4-6H2,1-3H3,(H,9,10)",CCCC(C)(C)CC(=O)O,RXGNLXFTAIDOBZ-UHFFFAOYSA-N,4,2.5,2,1,NA,1,NA,1,NA,1,179,90,NA,90,NA,90,NA,90,5,6
11369327,9-Benzyl-9H-carbazol-4-ol,273.3,C19H15NO,"InChI=1S/C19H15NO/c21-18-12-6-11-17-19(18)15-9-4-5-10-16(15)20(17)13-14-7-2-1-3-8-14/h1-12,21H,13H2",C1=CC=C(C=C1)CN2C3=C(C4=CC=CC=C42)C(=CC=C3)O,JPVITKXYYHEOKO-UHFFFAOYSA-N,3,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11369918,Norquetiapine,295.4,C17H17N3S,"InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2",C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42,JLOAJISUHPIQOX-UHFFFAOYSA-N,9,2.5,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
11369954,Peroxylinoleic acid,296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)21-20/h6-7,9-10,20H,2-5,8,11-17H2,1H3/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OO,DRKSTAFYCRUMEE-HZJYTTRNSA-N,5,6.4,1,NA,NA,1,NA,2,NA,NA,71,NA,NA,71,NA,143,NA,NA,3,4
11370864,Tesofensine,328.3,C17H23Cl2NO,"InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1",CCOC[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1C3=CC(=C(C=C3)Cl)Cl,VCVWXKKWDOJNIT-ZOMKSWQUSA-N,7,4.5,6,1,NA,6,NA,3,1,NA,460,77,NA,460,NA,230,77,NA,5,17
11371604,DIM-C-pPhOCH3,352.4,C24H20N2O,"InChI=1S/C24H20N2O/c1-27-17-12-10-16(11-13-17)24(20-14-25-22-8-4-2-6-18(20)22)21-15-26-23-9-5-3-7-19(21)23/h2-15,24-26H,1H3",COC1=CC=C(C=C1)C(C2=CNC3=CC=CC=C32)C4=CNC5=CC=CC=C54,ZCCMKJAXOIFTHH-UHFFFAOYSA-N,6,5.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
11373218,Chembl4439616,409.8,C21H13ClFN3O3,"InChI=1S/C21H13ClFN3O3/c22-13-7-8-16(25-19(27)17-6-1-2-9-24-17)12(10-13)11-26-20(28)14-4-3-5-15(23)18(14)21(26)29/h1-10H,11H2,(H,25,27)",C1=CC=NC(=C1)C(=O)NC2=C(C=C(C=C2)Cl)CN3C(=O)C4=C(C3=O)C(=CC=C4)F,WBXKMHFMMCOTOK-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11373846,"N-(6-Fluoro-1H-indazol-5-yl)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carboxamide",432.4,C21H16F4N4O2,"InChI=1S/C21H16F4N4O2/c1-10-19(20(31)28-17-6-12-9-26-29-16(12)8-15(17)22)14(7-18(30)27-10)11-2-4-13(5-3-11)21(23,24)25/h2-6,8-9,14H,7H2,1H3,(H,26,29)(H,27,30)(H,28,31)",CC1=C(C(CC(=O)N1)C2=CC=C(C=C2)C(F)(F)F)C(=O)NC3=C(C=C4C(=C3)C=NN4)F,OLIIUAHHAZEXEX-UHFFFAOYSA-N,8,2.9,NA,NA,1,1,NA,1,NA,NA,NA,NA,88,88,NA,88,NA,NA,3,3
11374217,"N-(4-Fluorobenzyl)-3-oxo-1,1-diphenyltetrahydro-1H-oxazolo[3,4-a]pyrazine-7(3H)-carboxamide",445.5,C26H24FN3O3,"InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31)",C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5,SFRQIPRTNYHJHP-UHFFFAOYSA-N,8,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
11375002,Lipocrine,478.1,C24H32ClN3OS2,"InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11,16,18H,1-9,12-15H2,(H,26,29)(H,27,28)",C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCNC(=O)CCCCC4CCSS4,QVGXTQPZHCDXRZ-UHFFFAOYSA-N,8,6.1,5,NA,NA,NA,NA,1,NA,NA,426,NA,NA,NA,NA,85,NA,NA,2,6
11380684,"4-[3-(3,3a,4,5,6,6a-Hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]benzamide",288.4,C17H24N2O2,"InChI=1S/C17H24N2O2/c18-17(20)13-5-7-16(8-6-13)21-10-2-9-19-11-14-3-1-4-15(14)12-19/h5-8,14-15H,1-4,9-12H2,(H2,18,20)",C1CC2CN(CC2C1)CCCOC3=CC=C(C=C3)C(=O)N,MRNMYWNBLVJWKG-UHFFFAOYSA-N,4,2.5,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
11381449,Hdac-IN-1,314.31,C17H15FN2O3,"InChI=1S/C17H15FN2O3/c1-20-11-12(9-15(20)6-8-17(22)19-23)5-7-16(21)13-3-2-4-14(18)10-13/h2-11,23H,1H3,(H,19,22)/b7-5+,8-6+",CN1C=C(C=C1/C=C/C(=O)NO)/C=C/C(=O)C2=CC(=CC=C2)F,QRDAPCMJAOQZSU-KQQUZDAGSA-N,8,1.8,NA,1,NA,1,NA,1,NA,NA,NA,100,NA,100,NA,100,NA,NA,3,3
11381519,Sarcophytolide,316.4,C20H28O3,"InChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9+/t20-/m0/s1",C/C/1=C/C=C(\\CCC2=CCC[C@@](C(=O)CC1)(OC2=O)C)/C(C)C,PSZUHEPXMXTNIL-VYZDZDEQSA-N,7,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
11383075,Adx-47273,369.4,C20H17F2N3O2,"InChI=1S/C20H17F2N3O2/c21-16-7-3-13(4-8-16)18-23-19(27-24-18)15-2-1-11-25(12-15)20(26)14-5-9-17(22)10-6-14/h3-10,15H,1-2,11-12H2/t15-/m0/s1",C1C[C@@H](CN(C1)C(=O)C2=CC=C(C=C2)F)C3=NC(=NO3)C4=CC=C(C=C4)F,VXQCCZHCFBHTTD-HNNXBMFYSA-N,8,3.7,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
11383310,Resolvin D2,376.5,C22H32O5,"InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1",CC/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O)O,IKFAUGXNBOBQDM-XFMPMKITSA-N,7,3.1,3,NA,NA,1,NA,2,NA,NA,207,NA,NA,69,NA,138,NA,NA,3,6
11383736,"3,4,6-Tribromo-5-(methoxymethyl)benzene-1,2-diol",390.85,C8H7Br3O3,"InChI=1S/C8H7Br3O3/c1-14-2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3",COCC1=C(C(=C(C(=C1Br)Br)O)O)Br,DDCGTIAYZULVGZ-UHFFFAOYSA-N,6,2.9,2,NA,NA,1,NA,1,NA,NA,175,NA,NA,88,NA,88,NA,NA,3,4
11387605,Bafetinib,576.6,C30H31F3N8O,"InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1",CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5,ZGBAJMQHJDFTQJ-DEOSSOPVSA-N,11,4.2,1,NA,NA,2,NA,2,NA,NA,74,NA,NA,147,NA,147,NA,NA,3,5
11388332,Mitoquinone,583.7,C37H44O4P,"InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1",CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4,OIIMUKXVVLRCAF-UHFFFAOYSA-N,6,9.4,15,NA,8,18,NA,39,NA,NA,945,NA,504,1134,NA,2457,NA,NA,4,80
11391247,L-Enantiomer,258.269,C12H18O6,"InChI=1S/C12H18O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-8H,5-6H2,1-4H3/t7-,8-,12+/m0/s1",CC1(OC[C@@]2(O1)C(=O)[C@@H]3[C@H](CO2)OC(O3)(C)C)C,IVWWFWFVSWOTLP-YVZVNANGSA-N,5,0.2,5,NA,NA,2,NA,4,1,NA,346,NA,NA,138,NA,277,69,NA,4,12
11391714,"4-[(1E,3E)-4-(1H-Benzimidazol-2-yl)buta-1,3-dienyl]-N-methylaniline",275.3,C18H17N3,"InChI=1S/C18H17N3/c1-19-15-12-10-14(11-13-15)6-2-5-9-18-20-16-7-3-4-8-17(16)21-18/h2-13,19H,1H3,(H,20,21)/b6-2+,9-5+",CNC1=CC=C(C=C1)/C=C/C=C/C2=NC3=CC=CC=C3N2,OQQYMWSOXICWBY-VDESZNBCSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11394238,Rislenemdaz,358.4,C19H23FN4O2,"InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1",CC1=CC=C(C=C1)COC(=O)N2CC[C@@H]([C@@H](C2)F)CNC3=NC=CC=N3,RECBFDWSXWAXHY-IAGOWNOFSA-N,7,3.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,NA,NA,1,2
11395181,Ptach,390.6,C20H26N2O2S2,"InChI=1S/C20H26N2O2S2/c1-15(2)19(24)25-13-9-4-3-8-12-18(23)22-20-21-17(14-26-20)16-10-6-5-7-11-16/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3,(H,21,22,23)",CC(C)C(=O)SCCCCCCC(=O)NC1=NC(=CS1)C2=CC=CC=C2,MDYDGUOQFUQOGE-UHFFFAOYSA-N,7,5.1,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
11398092,Belnacasan,509,C24H33ClN4O6,"InChI=1S/C24H33ClN4O6/c1-5-34-23-16(12-18(30)35-23)27-21(32)17-7-6-10-29(17)22(33)19(24(2,3)4)28-20(31)13-8-9-15(26)14(25)11-13/h8-9,11,16-17,19,23H,5-7,10,12,26H2,1-4H3,(H,27,32)(H,28,31)/t16-,17-,19+,23+/m0/s1",CCO[C@H]1[C@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)C3=CC(=C(C=C3)N)Cl,SJDDOCKBXFJEJB-MOKWFATOSA-N,9,2.3,2,1,NA,NA,NA,3,NA,NA,144,72,NA,NA,NA,216,NA,NA,3,6
11403114,"N-Methylcarbamic acid [(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] ester",275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13?,15-/m0/s1",C[C@@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,PIJVFDBKTWXHHD-WUJWULDRSA-N,5,0.7,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
11404337,Obatoclax,317.4,C20H19N3O,"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17-,19-10-",CC1=CC(=C(N1)/C=C\\2/C(=C/C(=C/3\\C=C4C=CC=CC4=N3)/N2)OC)C,CVCLJVVBHYOXDC-IAZSKANUSA-N,10,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
11404673,Bis(2-pyridylseleno)methane,328.2,C11H10N2Se2,"InChI=1S/C11H10N2Se2/c1-3-7-12-10(5-1)14-9-15-11-6-2-4-8-13-11/h1-8H,9H2",C1=CC=NC(=C1)[Se]C[Se]C2=CC=CC=N2,CTTWFPQMXACZHM-UHFFFAOYSA-N,0,NULL,12,2,1,3,NA,10,NA,NA,679,113,57,170,NA,566,NA,NA,5,28
11405422,Pochonin D,350.8,C18H19ClO5,"InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3+,8-6+/t11-/m1/s1",C[C@@H]1C/C=C/CC/C=C/C(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1,FJVQHTGEXYKKBS-CJRGTMQESA-N,7,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11412342,Tetrahydro-2-furanamine,87.12,C4H9NO,"InChI=1S/C4H9NO/c5-4-2-1-3-6-4/h4H,1-3,5H2",C1CC(OC1)N,KQOATKAFTRNONV-UHFFFAOYSA-N,3,-0.2,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,NA,NA,NA,NA,NA,1,3
11413929,2-(1-Hydroxypentyl)benzoic Acid,208.25,C12H16O3,"InChI=1S/C12H16O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7,11,13H,2-3,8H2,1H3,(H,14,15)",CCCCC(C1=CC=CC=C1C(=O)O)O,IEZTYUMJKFZPEW-UHFFFAOYSA-N,4,2.4,3,1,NA,NA,NA,4,NA,NA,252,84,NA,NA,NA,337,NA,NA,3,8
11414799,Verubulin,279.34,C17H17N3O,"InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3",CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC,SNHCRNMVYDHVDT-UHFFFAOYSA-N,11,3.9,2,NA,NA,NA,NA,1,NA,NA,166,NA,NA,NA,NA,83,NA,NA,2,3
11417103,Dictyophlebine,360.6,C24H44N2,"InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC)C)C)N(C)C,NLOJUKSOUNWUSW-NLGFINLOSA-N,3,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11420256,Symplocosidin,304.29,C16H16O6,"InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O,NJHJXXLBWQXMRO-CZUORRHYSA-N,8,0.7,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
11425923,Dihydrotanshinone I,278.3,C18H14O3,"InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1",C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C,HARGZZNYNSYSGJ-JTQLQIEISA-N,12,3.2,9,2,NA,NA,NA,3,NA,NA,613,136,NA,NA,NA,204,NA,NA,3,14
11432307,Mayzent,516.6,C29H35F3N2O3,"InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19-",CCC1=C(C=CC(=C1)/C(=N\\OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O,KIHYPELVXPAIDH-APTWKGOFSA-N,10,4.8,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,385,NA,NA,1,5
11433190,Nutlin-3A,581.5,C30H30Cl2N4O4,"InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1",CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl,BDUHCSBCVGXTJM-WUFINQPMSA-N,9,5.2,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,192,NA,NA,2,4
11434210,Psammaplysene A,769.2,C27H35Br4N3O3,"InChI=1S/C27H35Br4N3O3/c1-33(2)11-6-14-37-27-21(28)15-19(16-22(27)29)7-8-25(35)32-10-5-13-36-26-23(30)17-20(18-24(26)31)9-12-34(3)4/h7-8,15-18H,5-6,9-14H2,1-4H3,(H,32,35)/b8-7+",CN(C)CCCOC1=C(C=C(C=C1Br)/C=C/C(=O)NCCCOC2=C(C=C(C=C2Br)CCN(C)C)Br)Br,PKWUEPCKAUUBLY-BQYQJAHWSA-N,6,7.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
11434448,Bixafen,414.2,C18H12Cl2F3N3O,"InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)",CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl,LDLMOOXUCMHBMZ-UHFFFAOYSA-N,10,4.7,1,NA,NA,1,NA,1,NA,NA,86,NA,NA,86,NA,86,NA,NA,3,3
11438771,Basimglurant,325.8,C18H13ClFN3,"InChI=1S/C18H13ClFN3/c1-12-17(8-3-14-9-10-21-18(19)11-14)22-13(2)23(12)16-6-4-15(20)5-7-16/h4-7,9-11H,1-2H3",CC1=C(N=C(N1C2=CC=C(C=C2)F)C)C#CC3=CC(=NC=C3)Cl,UPZWINBEAHDTLA-UHFFFAOYSA-N,9,4.5,2,NA,NA,1,NA,2,NA,NA,158,NA,NA,79,NA,158,NA,NA,3,5
11441767,Sargachromanol I,428.6,C27H40O4,"InChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10,15-17,20,24,28-29H,7-9,11-14H2,1-6H3/b19-10+/t20?,24-,27-/m1/s1",CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\\C)/CCCC(C)C(=O)[C@@H](C=C(C)C)O)O,SARNJEPZDCTAHR-ZAGCOSOKSA-N,5,6.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11442705,Avarol-3'-Thiosalicylate,466.6,C28H34O4S,"InChI=1S/C28H34O4S/c1-17-8-7-11-24-27(17,3)13-12-18(2)28(24,4)16-19-14-20(29)15-23(25(19)30)33-22-10-6-5-9-21(22)26(31)32/h5-6,8-10,14-15,18,24,29-30H,7,11-13,16H2,1-4H3,(H,31,32)/t18-,24+,27+,28+/m0/s1",C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C(=CC(=C3)O)SC4=CC=CC=C4C(=O)O)O)CCC=C2C)C,PXYOTUPOITWOPU-JWNPUDRZSA-N,7,7.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11443078,"N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-4-pyridin-3-yl-benzamide",483.4,C26H28Cl2N4O,"InChI=1S/C26H28Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h3-12,19H,1-2,13-18H2,(H,30,33)",C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)C3=CN=CC=C3)C4=C(C(=CC=C4)Cl)Cl,SRHQZJRKCSXSCP-UHFFFAOYSA-N,6,5.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11450633,Alogliptin,339.4,C18H21N5O2,"InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1",CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N,ZSBOMTDTBDDKMP-OAHLLOKOSA-N,15,0.6,4,2,NA,1,NA,2,NA,NA,244,122,NA,61,NA,122,NA,NA,4,9
11451146,"(2r)-2,3-Dihydroxypropyl (9z)-Octadec-9-Enoate",356.5,C21H40O4,"InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O,RZRNAYUHWVFMIP-GDCKJWNLSA-N,11,6.5,NA,1,NA,1,NA,NA,1,NA,NA,73,NA,73,NA,NA,73,NA,3,3
11452022,"Fingolimod phosphate ester, S-",387.5,C19H34NO5P,"InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1",CCCCCCCCC1=CC=C(C=C1)CC[C@](CO)(COP(=O)(O)O)N,LRFKWQGGENFBFO-IBGZPJMESA-N,8,0.8,2,NA,NA,NA,NA,4,NA,NA,145,NA,NA,NA,NA,291,NA,NA,2,6
11452311,"(4-Propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]methanone",398.5,C20H29F3N4O,"InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3",CC(C)N1CCCN(CC1)C(=O)C2CCN(CC2)C3=CN=C(C=C3)C(F)(F)F,AHHPKVQYHXNBQN-UHFFFAOYSA-N,9,2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
11452543,CID 11452543,407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC,RBSZCNOWHDHRFZ-VHNKBEDGSA-N,3,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
11453544,alpha-Onocerin,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O,GESZMTVZGWZBPW-IHIDZKKCSA-N,4,7.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11457116,"5-[[12-[[(3S,3Ar,4S,6S,6aR,7S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-7-octanoyloxy-2,8-dioxo-5,6a,7,9b-tetrahydro-4H-azuleno[4,5-b]furan-4-yl]oxy]-12-oxododecyl]amino]-2-amino-5-oxopentanoic acid",823,C42H66N2O14,"InChI=1S/C42H66N2O14/c1-6-7-8-14-17-21-32(48)56-36-34-33(26(2)35(36)49)37-42(54,41(5,53)39(52)57-37)29(25-40(34,4)58-27(3)45)55-31(47)20-18-15-12-10-9-11-13-16-19-24-44-30(46)23-22-28(43)38(50)51/h28-29,34,36-37,53-54H,6-25,43H2,1-5H3,(H,44,46)(H,50,51)/t28?,29-,34+,36-,37-,40-,41+,42+/m0/s1",CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C1=O)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)CCC(C(=O)O)N)([C@](C(=O)O3)(C)O)O,WSISVGWHSKNHQQ-JEWAQKBPSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11461365,"2-(2-Methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)xanthen-9-one",320.4,C20H20N2O2,"InChI=1S/C20H20N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14H,9-12H2,1H3",CN1CC2CN(CC2C1)C3=CC4=C(C=C3)OC5=CC=CC=C5C4=O,WUJHMDPPANTBTQ-UHFFFAOYSA-N,7,3.8,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
11464846,MT-7716 free base,440.5,C27H28N4O2,"InChI=1S/C27H28N4O2/c1-28-25(32)17-30-22-10-2-3-11-23(22)31(27(30)33)20-12-14-29(15-13-20)24-16-19-8-4-6-18-7-5-9-21(24)26(18)19/h2-11,20,24H,12-17H2,1H3,(H,28,32)/t24-/m1/s1",CNC(=O)CN1C2=CC=CC=C2N(C1=O)C3CCN(CC3)[C@@H]4CC5=CC=CC6=C5C4=CC=C6,PJANMOWVUZBDQF-XMMPIXPASA-N,8,3.7,NA,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,2,2
11466200,Ac-IETD-CHO,502.5,C21H34N4O10,"InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10-,11+,13-,14-,17-,18-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C,AXTKTZHLZLOIIO-PBEPODTISA-N,8,-2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
11468733,Protopanaxatriol,476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-CJPZEJHVSA-N,8,5.9,3,2,1,NA,NA,5,NA,NA,203,135,68,NA,NA,338,NA,NA,4,11
11469158,"3-Methyl-2h-Furo[2,3-C]pyran-2-One",150.13,C8H6O3,"InChI=1S/C8H6O3/c1-5-6-2-3-10-4-7(6)11-8(5)9/h2-4H,1H3",CC1=C2C=COC=C2OC1=O,JUTMAMXOAOYKHT-UHFFFAOYSA-N,5,0.5,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
11469229,Quinoxalinedione,160.13,C8H4N2O2,InChI=1S/C8H4N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,C1=CC2=NC(=O)C(=O)N=C2C=C1,SEPKUNXLGWMPHL-UHFFFAOYSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
11469444,[18F]Fluorodeoxyglucose,181.15,C6H11FO5,"InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6?/m1/s1/i7-1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)[18F])O)O)O,ZCXUVYAZINUVJD-GLCXRVCCSA-N,6,-1.6,261,156,16,118,4,110,66,30,12146,7260,745,5491,186,5119,3071,1396,8,761
11471114,Spirotenuipesine A,266.33,C15H22O4,"InChI=1S/C15H22O4/c1-12(17)3-5-14(6-4-12)11-18-10-7-13(14,2)15(8-10,9-16)19-11/h3,5,10-11,16-17H,4,6-9H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1",C[C@@]1(CC[C@]2(C=C1)[C@@H]3O[C@@H]4C[C@]2([C@@](C4)(O3)CO)C)O,XEINGSGIWZSSRJ-OJVARPOJSA-N,4,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11477180,"N-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)but-2-enyl)-4-(pyridin-2-yl)benzamide",481.4,C26H26Cl2N4O,"InChI=1S/C26H26Cl2N4O/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23/h1-13H,14-19H2,(H,30,33)/b4-3+",C1CN(CCN1C/C=C/CNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=C(C(=CC=C4)Cl)Cl,ZMYOIZHRXABMFZ-ONEGZZNKSA-N,9,5,NA,NA,NA,6,NA,2,3,NA,NA,NA,NA,472,NA,157,236,NA,3,11
11481862,(E)-3-(2-(6-Methylpyridin-2-yl)ethynyl)cyclohex-2-enone O-methyl oxime,240.3,C15H16N2O,"InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15+",CC1=NC(=CC=C1)C#CC2=C/C(=N/OC)/CCC2,CNNZLFXCUQLKOB-BMRADRMJSA-N,8,2.4,NA,NA,2,11,NA,2,3,NA,NA,NA,154,848,NA,154,231,NA,4,18
11482243,"5,11-Methanomorphanthridine",255.31,C16H17NO2,"InChI=1S/C16H17NO2/c1-2-4-14-11(3-1)13-8-17(14)7-10-5-15-16(6-12(10)13)19-9-18-15/h3,5-6,13-14H,1-2,4,7-9H2/t13-,14+/m1/s1",C1CC=C2[C@H](C1)N3C[C@H]2C4=CC5=C(C=C4C3)OCO5,WBDGWBVYYLCRSK-KGLIPLIRSA-N,1,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11485656,Linifanib,375.4,C21H18FN5O,"InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)",CC1=CC(=C(C=C1)F)NC(=O)NC2=CC=C(C=C2)C3=C4C(=CC=C3)NN=C4N,MPVGZUGXCQEXTM-UHFFFAOYSA-N,12,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
11486269,Chlorotriphenylphosphonium,297.7,C18H15ClP,"InChI=1S/C18H15ClP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H/q+1",C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)Cl,ZALZKJRGLFDUNR-UHFFFAOYSA-N,2,4.2,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
11486945,"1-Fluoro-2,5-bis[(E)-3-carboxy-4-hydroxystyryl]benzene",420.4,C24H17FO6,"InChI=1S/C24H17FO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+",C1=CC(=C(C=C1/C=C/C2=CC(=C(C=C2)O)C(=O)O)F)/C=C/C3=CC(=C(C=C3)O)C(=O)O,DZXZHGCGNRRJEG-WMWQKROPSA-N,7,6,3,NA,NA,1,NA,1,NA,1,269,NA,NA,90,NA,90,NA,90,4,6
11487078,Tetramethylcurcumin,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-25(2,23(26)13-9-17-7-11-19(28-3)21(15-17)30-5)24(27)14-10-18-8-12-20(29-4)22(16-18)31-6/h7-16H,1-6H3/b13-9+,14-10+",CC(C(=O)/C=C/C1=CC(=C(C=C1)OC)OC)(C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)C,VMMZAMVBGQWOHT-UTLPMFLDSA-N,7,4.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
11487842,trans-delta-Viniferin,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+",C1=CC(=CC=C1C2C(C3=C(O2)C=CC(=C3)/C=C/C4=CC(=CC(=C4)O)O)C5=CC(=CC(=C5)O)O)O,LILPTCHQLRKZNG-OWOJBTEDSA-N,5,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
11488705,"Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-",489.6,C29H32FN3O3,"InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)/t21-,26+/m0/s1",CC1=CN=C(C=C1)OC(C)(C)C(=O)N[C@@H](C)[C@@H](CC2=CC=C(C=C2)OCCF)C3=CC=CC(=C3)C#N,XIYPJXKEMLKFMD-HFZDXXHNSA-N,8,5.6,1,1,6,4,NA,1,NA,NA,78,78,468,312,NA,78,NA,NA,5,13
11493598,"5-(2-Phenylpyrazolo[1,5-A]pyridin-3-YL)-1H-pyrazolo[3,4-C]pyridazin-3-amine",327.3,C18H13N7,"InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)",C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N,XVECMUKVOMUNLE-UHFFFAOYSA-N,9,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
11494970,"1-[1-(Cyclooctylmethyl)-5-(hydroxymethyl)-3,6-dihydro-2H-pyridin-4-yl]-3-ethyl-2-benzimidazolone",397.6,C24H35N3O2,"InChI=1S/C24H35N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19,28H,2-7,10-11,14-18H2,1H3",CCN1C2=CC=CC=C2N(C1=O)C3=C(CN(CC3)CC4CCCCCCC4)CO,DCRGHMJXEBSRQG-UHFFFAOYSA-N,4,3.7,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,1,2
11499198,Ginsenoside Rk1,767,C42H70O12,"InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1",CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C,KWDWBAISZWOAHD-MHOSXIPRSA-N,6,5.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
11499358,Dimethoxyindanone,192.21,C11H12O3,"InChI=1S/C11H12O3/c1-13-11(14-2)7-8-5-3-4-6-9(8)10(11)12/h3-6H,7H2,1-2H3",COC1(CC2=CC=CC=C2C1=O)OC,VXIUQBQARXJTPN-UHFFFAOYSA-N,3,1.4,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
11499570,5-Hydroxy-2-(4-aminophenyl)benzofuran,225.24,C14H11NO2,"InChI=1S/C14H11NO2/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,16H,15H2",C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)O)N,JDGXRZSZWVUFMN-UHFFFAOYSA-N,6,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11501341,Florbetaben F-18,358.4,C21H26FNO3,"InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1",CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCOCCOCC[18F],NCWZOASIUQVOFA-FWZJPQCDSA-N,12,4.2,200,96,NA,13,NA,37,5,16,12764,6127,NA,830,NA,2361,319,1021,6,367
11503055,"(3S)-1-(5-Bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine",402.1,C15H15BrCl2N4,"InChI=1S/C15H15BrCl2N4/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18/h1-2,5,7-8,13,19H,3-4,6,9H2/t13-/m0/s1",C1CN(C[C@H]1NCC2=C(C=C(C=C2)Cl)Cl)C3=NC=C(C=N3)Br,PXQNLQLMRMROSB-ZDUSSCGKSA-N,6,3.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11503972,"[(3S,7S)-10-Oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylate",324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13-,14?/m0/s1",C1[C@H]2CC(C[C@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54,UKTAZPQNNNJVKR-QPPOZKHWSA-N,11,3.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
11504547,Not found,518.7,C18H22N4O6S4,"InChI=1S/C18H22N4O6S4/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)",CC(=O)NC(CSC(=S)NC1=CC=C(C=C1)NC(=S)SCC(C(=O)O)NC(=O)C)C(=O)O,HTRJZMPLPYYXIN-UHFFFAOYSA-N,5,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11506817,"(2e,6e,8e)-n-(2-Methylpropyl)-2,6,8-decatrienamide",221.34,C14H23NO,"InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6+,11-10+",C/C=C/C=C/CC/C=C/C(=O)NCC(C)C,BXOCHUWSGYYSFW-RXTMUMTRSA-N,6,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
11507134,"1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide",256.25,C11H16N2O5,"InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/t7-,8-,9-,11-/m1/s1",C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,MAKBMGXNXXXBFE-TURQNECASA-N,10,-1.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,164,NA,82,NA,NA,2,3
11507620,CID 11507620,295.21,C8H10NO7PS,"InChI=1S/C8H10NO7PS/c10-8(6-16-17(11,12)13)9-18(14,15)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H2,11,12,13)",C1=CC=C(C=C1)S(=O)(=O)NC(=O)COP(=O)(O)O,WMMLULMJUIHKNA-UHFFFAOYSA-N,4,-0.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
11512591,"(3r,5r)-7-[1-(4-Fluorophenyl)-3-Isopropyl-4-Oxo-5-Phenyl-4,5-Dihydro-3h-Pyrrolo[2,3-C]quinolin-2-Yl]-3,5-Dihydroxyheptanoic Acid",556.6,C33H33FN2O5,"InChI=1S/C33H33FN2O5/c1-20(2)35-28(17-16-24(37)18-25(38)19-29(39)40)30(21-12-14-22(34)15-13-21)31-26-10-6-7-11-27(26)36(33(41)32(31)35)23-8-4-3-5-9-23/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,39,40)/t24-,25-/m1/s1",CC(C)N1C(=C(C2=C1C(=O)N(C3=CC=CC=C32)C4=CC=CC=C4)C5=CC=C(C=C5)F)CC[C@H](C[C@H](CC(=O)O)O)O,UFHOPRVARZPTSH-JWQCQUIFSA-N,4,5,2,2,NA,1,NA,NA,NA,NA,124,124,NA,62,NA,NA,NA,NA,3,5
11513676,Alisporivir,1216.6,C63H113N11O12,"InChI=1S/C63H113N11O12/c1-26-29-30-40(16)52(75)51-56(79)66-44(27-2)59(82)68(20)43(19)58(81)74(28-3)49(38(12)13)55(78)67-48(37(10)11)62(85)69(21)45(31-34(4)5)54(77)64-41(17)53(76)65-42(18)57(80)70(22)46(32-35(6)7)60(83)71(23)47(33-36(8)9)61(84)72(24)50(39(14)15)63(86)73(51)25/h26,29,34-52,75H,27-28,30-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b29-26+/t40-,41+,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52-/m1/s1",CC[C@H]1C(=O)N([C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)C(C)C)CC)C)C,OLROWHGDTNFZBH-XEMWPYQTSA-N,12,7.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
11513733,Pyrazolone,82.06,C3H2N2O,InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H,C1=CN=NC1=O,JEXVQSWXXUJEMA-UHFFFAOYSA-N,6,0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,128,NA,NA,1,2
11513929,"1H-Benz[e]isoindole-1,3(2H)-dione",197.19,C12H7NO2,"InChI=1S/C12H7NO2/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13-11/h1-6H,(H,13,14,15)",C1=CC=C2C(=C1)C=CC3=C2C(=O)NC3=O,ZWXOIMOUNGHTRA-UHFFFAOYSA-N,3,2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11518692,Garsubellin A,484.7,C30H44O5,"InChI=1S/C30H44O5/c1-17(2)11-13-20-15-29-16-22(28(9,10)34)35-25(29)21(14-12-18(3)4)24(32)30(26(29)33,27(20,7)8)23(31)19(5)6/h11-12,19-20,22,34H,13-16H2,1-10H3/t20-,22-,29-,30-/m0/s1",CC(C)C(=O)[C@]12C(=O)C(=C3[C@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C[C@H](O3)C(C)(C)O)CC=C(C)C,UWZUPSXSBAFYHU-CZDCCFESSA-N,4,6.2,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
11520894,Ridaforolimus,990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-GAUTUEMISA-N,11,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
11524144,Dorsomorphin,399.5,C24H25N5O,"InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2",C1CCN(CC1)CCOC2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC=C5)N=C3,XHBVYDAKJHETMP-UHFFFAOYSA-N,10,3.4,10,NA,1,8,NA,16,NA,NA,584,NA,58,467,NA,935,NA,NA,4,35
11526601,Curcumin monoglucoside,530.5,C27H30O11,"InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-28,30-34H,14H2,1-2H3/b7-3+,8-4+,18-13-/t23-,24-,25+,26-,27-/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)/C=C(/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)\\O)O,UTULZZKBGPPSOF-JBNJIKQZSA-N,6,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11528958,Verdiperstat,253.32,C11H15N3O2S,"InChI=1S/C11H15N3O2S/c1-7(2)16-6-5-14-8-3-4-12-9(8)10(15)13-11(14)17/h3-4,7,12H,5-6H2,1-2H3,(H,13,15,17)",CC(C)OCCN1C2=C(C(=O)NC1=S)NC=C2,FVJCUZCRPIMVLB-UHFFFAOYSA-N,8,1,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,91,NA,273,NA,NA,2,4
11530026,Scabronine G,330.4,C20H26O4,"InChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4,11-12,15H,5-10H2,1-3H3,(H,23,24)/t15-,19-,20+/m1/s1",CC(C)C1=C2[C@H]3CC=C(CC(=O)[C@@]3(CC[C@]2(CC1)C(=O)O)C)C=O,PDFVQJPCHCWDIY-YSGRDPCXSA-N,5,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11531745,"(2S)-2-Amino-3-{[4-(2-bromo-4,5-difluorophenoxy)phenyl]carbamoyl}propanoic acid",415.19,C16H13BrF2N2O4,"InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1",C1=CC(=CC=C1NC(=O)C[C@@H](C(=O)O)N)OC2=CC(=C(C=C2Br)F)F,BNYDDAAZMBUFRG-ZDUSSCGKSA-N,9,0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
11532574,PRX-07034 free base,454,C21H28ClN3O4S,"InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3",CC(C1=C(C(=CC(=C1)Cl)OC)OC)NC2=C(C=CC(=C2)N3CCNCC3)S(=O)(=O)C,BSLXKMCHXRCBIH-UHFFFAOYSA-N,6,3.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
11534420,Retaspimycin,587.7,C31H45N3O8,"InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=C(C(=C2O)C1)NCC=C)O)/C)OC)OC(=O)N)\\C)C)O)OC,OAKGNIRUXAZDQF-TXHRRWQRSA-N,8,3.4,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
11535765,"Thieno[3,2-c]quinolin-4(5H)-one",201.25,C11H7NOS,"InChI=1S/C11H7NOS/c13-11-8-5-6-14-10(8)7-3-1-2-4-9(7)12-11/h1-6H,(H,12,13)",C1=CC=C2C(=C1)C3=C(C=CS3)C(=O)N2,DSNJDLWXDIHPKN-UHFFFAOYSA-N,2,2.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
11536125,delta-CEHC,250.29,C14H18O4,"InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)",CC1=CC(=CC2=C1OC(CC2)(C)CCC(=O)O)O,BNVXCCQXUZCRSR-UHFFFAOYSA-N,3,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
11536299,5-Hydroxy-2-(2-phenylethyl)chromen-4-one,266.29,C17H14O3,"InChI=1S/C17H14O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-8,11,18H,9-10H2",C1=CC=C(C=C1)CCC2=CC(=O)C3=C(C=CC=C3O2)O,OLLHYYCQHNBTQC-UHFFFAOYSA-N,6,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11536759,N-Acetylgalactosamine 4-sulfate,301.27,C8H15NO9S,"InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O,WHCJUIFHMJFEFZ-IYWGXSQHSA-N,4,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
11536903,"3-Amino-5-chloro-N-cyclopropyl-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide",311.79,C13H14ClN3O2S,"InChI=1S/C13H14ClN3O2S/c1-5-7-9(15)10(11(18)16-6-3-4-6)20-13(7)17-12(19-2)8(5)14/h6H,3-4,15H2,1-2H3,(H,16,18)",CC1=C2C(=C(SC2=NC(=C1Cl)OC)C(=O)NC3CC3)N,CTEGQKDJTBWFHW-UHFFFAOYSA-N,8,3.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
11538455,Quisinostat,394.5,C21H26N6O2,"InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)",CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO,PAWIYAYFNXQGAP-UHFFFAOYSA-N,11,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
11538568,"N,N-Dimethyl-4-(8-methyl-2,3-dioxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-5-yl)benzenesulfonamide",399.5,C20H21N3O4S,"InChI=1S/C20H21N3O4S/c1-22(2)28(26,27)13-6-4-12(5-7-13)15-10-16-18(21-20(25)19(16)24)17-11-23(3)9-8-14(15)17/h4-7,10H,8-9,11H2,1-3H3,(H,21,24,25)",CN1CCC2=C(C1)C3=C(C=C2C4=CC=C(C=C4)S(=O)(=O)N(C)C)C(=O)C(=O)N3,GKFUMDRWFRXOPA-UHFFFAOYSA-N,2,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11541511,Oleandrin,576.7,C32H48O9,"InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1",C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O,JLPDBLFIVFSOCC-XYXFTTADSA-N,15,2.4,1,NA,NA,1,NA,3,NA,NA,69,NA,NA,69,NA,207,NA,NA,3,5
11542188,Monomethyl auristatin E,718,C39H67N5O7,"InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1",CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC,DASWEROEPLKSEI-UIJRFTGLSA-N,10,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
11544617,"Methyl (1R,2R,6R,10R,11R)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate",338.31,C16H18O8,"InChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10+,13-,14+,15+,16?/m0/s1",C[C@H]1C(=O)C=C2[C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC3(C(=O)OC)O,RVLZTXZDKYFFMN-LRCVSGIZSA-N,4,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11546102,"N-{5-[2-Chloro-5-(trifluoromethyl)phenyl]pyrazin-2-yl}-2,6-difluorobenzamide",413.7,C18H9ClF5N3O,"InChI=1S/C18H9ClF5N3O/c19-11-5-4-9(18(22,23)24)6-10(11)14-7-26-15(8-25-14)27-17(28)16-12(20)2-1-3-13(16)21/h1-8H,(H,26,27,28)",C1=CC(=C(C(=C1)F)C(=O)NC2=NC=C(N=C2)C3=C(C=CC(=C3)C(F)(F)F)Cl)F,LWJKSVUJZBEXCH-UHFFFAOYSA-N,2,4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
11546255,"3-(4-Chloro-2-morpholinothiazol-5-yl)-2,6-dimethyl-8-(pentan-3-yl)imidazo[1,2-b]pyridazine",420,C20H26ClN5OS,"InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)24-26-16(13(4)22-19(15)26)17-18(21)23-20(28-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3",CCC(CC)C1=CC(=NN2C1=NC(=C2C3=C(N=C(S3)N4CCOCC4)Cl)C)C,PHKJVUUMSPASRG-UHFFFAOYSA-N,7,5.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,146,NA,NA,1,2
11547341,N-[4-(4-Aminophenyl)sulfanylphenyl]-4-[(4-methoxyphenyl)sulfonylamino]butanamide,471.6,C23H25N3O4S2,"InChI=1S/C23H25N3O4S2/c1-30-19-8-14-22(15-9-19)32(28,29)25-16-2-3-23(27)26-18-6-12-21(13-7-18)31-20-10-4-17(24)5-11-20/h4-15,25H,2-3,16,24H2,1H3,(H,26,27)",COC1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)NC2=CC=C(C=C2)SC3=CC=C(C=C3)N,LCFUJBSKPDPGKO-UHFFFAOYSA-N,5,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
11550001,Ginsenoside Rg5,767,C42H70O12,"InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10-11,23-38,43-50H,9,12-20H2,1-8H3/b22-11+/t23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,40+,41-,42-/m1/s1",CC(=CC/C=C(\\C)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)C,NJUXRKMKOFXMRX-RNCAKNGISA-N,6,5.4,2,NA,NA,1,NA,1,NA,NA,152,NA,NA,76,NA,76,NA,NA,3,4
11550142,5-[(4-Hydroxyphenyl)methyl]oxolan-2-one,192.21,C11H12O3,"InChI=1S/C11H12O3/c12-9-3-1-8(2-4-9)7-10-5-6-11(13)14-10/h1-4,10,12H,5-7H2",C1CC(=O)OC1CC2=CC=C(C=C2)O,OXASBXALVLRTKO-UHFFFAOYSA-N,2,1.8,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
11550464,2-(4-Methylaminophenyl)benzofuran-5-ol,239.27,C15H13NO2,"InChI=1S/C15H13NO2/c1-16-12-4-2-10(3-5-12)15-9-11-8-13(17)6-7-14(11)18-15/h2-9,16-17H,1H3",CNC1=CC=C(C=C1)C2=CC3=C(O2)C=CC(=C3)O,ZNESXKIPTICLME-UHFFFAOYSA-N,6,3.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11553430,"((1R,2R,5R)-2-(2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl)-7,7-dimethyl-4-bicyclo(3.1.1)hept-3-enyl) methanol",414.6,C27H42O3,"InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1",CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@H]2C=C([C@H]3C[C@@H]2C3(C)C)CO)OC,CFMRIVODIXTERW-BDTNDASRSA-N,8,7.4,1,NA,1,4,1,5,1,NA,73,NA,73,290,73,363,73,NA,6,13
11555468,"5-(Methylamino)-2-[[(2S,3R,5R,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid",523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29?/m1/s1",C[C@@H]1CCC2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-HMOPEJGNSA-N,5,5.9,26,2,2,7,NA,13,NA,NA,1224,94,94,330,NA,612,NA,NA,5,50
11556129,N-Tert-butyl-1-[4-(4-triphenylphosphaniumylbutoxy)phenyl]methanimine oxide,510.6,C33H37NO2P,"InChI=1S/C33H37NO2P/c1-33(2,3)34(35)27-28-21-23-29(24-22-28)36-25-13-14-26-37(30-15-7-4-8-16-30,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-24,27H,13-14,25-26H2,1-3H3/q+1/b34-27-",CC(C)(C)/[N+](=C/C1=CC=C(C=C1)OCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/[O-],QAMSCJCTMRTPOY-YLHCSOALSA-N,0,7,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
11556711,Carfilzomib,719.9,C40H57N5O7,"InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1",CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4,BLMPQMFVWMYDKT-NZTKNTHTSA-N,15,4.7,NA,NA,NA,NA,NA,10,NA,NA,NA,NA,NA,NA,NA,555,NA,NA,1,10
11557817,Quinolonic acid,246.22,C12H10N2O4,"InChI=1S/C12H10N2O4/c1-14-7-5-3-2-4-6(7)10(15)8(11(13)16)9(14)12(17)18/h2-5H,1H3,(H2,13,16)(H,17,18)",CN1C2=CC=CC=C2C(=O)C(=C1C(=O)O)C(=O)N,CGKCBYCUHQKZMN-UHFFFAOYSA-N,3,1.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
11559144,"3,4-Dihydroxyclerodan-13E-en-15-oic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12+/t14-,15+,16+,18-,19-,20-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C/C(=O)O)/C)CC[C@@H]([C@@]2(C)O)O)C,JWWWAEIMVGEDRK-NLZYYNFASA-N,4,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11560249,Psncbam-1,392.9,C22H21ClN4O,"InChI=1S/C22H21ClN4O/c23-17-9-11-18(12-10-17)24-22(28)25-19-6-3-5-16(15-19)20-7-4-8-21(26-20)27-13-1-2-14-27/h3-12,15H,1-2,13-14H2,(H2,24,25,28)",C1CCN(C1)C2=CC=CC(=N2)C3=CC(=CC=C3)NC(=O)NC4=CC=C(C=C4)Cl,HDAYFSFWIPRJSO-UHFFFAOYSA-N,9,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11560787,(E)-1-[(1S)-1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methyl-1H-imidazol-1-YL)benzylidene]piperidin-2-one,419.5,C25H26FN3O2,"InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1",CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\\CCCN(C3=O)[C@@H](C)C4=CC=C(C=C4)F)OC,PUOAETJYKQITMO-LANLRWRYSA-N,10,4.3,8,NA,NA,NA,NA,1,NA,NA,658,NA,NA,NA,NA,82,NA,NA,2,9
11561674,Apremilast,460.5,C22H24N2O7S,"InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1",CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC,IMOZEMNVLZVGJZ-QGZVFWFLSA-N,14,1.8,1,NA,1,1,NA,1,NA,NA,58,NA,58,58,NA,58,NA,NA,4,4
11564168,Tpi-287,870,C46H63NO15,"InChI=1S/C46H63NO15/c1-13-32-58-30-20-31-45(22-55-31,61-26(6)49)36-38(60-39(51)27-17-15-14-16-18-27)46(54)21-29(57-40(52)34(50)28(19-23(2)3)47-41(53)62-42(7,8)9)24(4)33(43(46,10)11)35(56-25(5)48)37(59-32)44(30,36)12/h13-18,23,28-32,34-38,50,54H,1,19-22H2,2-12H3,(H,47,53)/t28-,29-,30-,31+,32?,34+,35-,36-,37-,38-,44+,45-,46+/m0/s1",CC1=C2[C@@H]([C@H]3[C@@]4([C@H](C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(O3)C=C)C)OC(=O)C,FDTAUJJRHBRHIJ-FDJAAIFISA-N,5,4.6,2,1,NA,NA,NA,1,NA,NA,182,91,NA,NA,NA,91,NA,NA,3,4
11564530,"1H-Indole-5,6-dicarbonitrile",167.17,C10H5N3,"InChI=1S/C10H5N3/c11-5-8-3-7-1-2-13-10(7)4-9(8)6-12/h1-4,13H",C1=CNC2=CC(=C(C=C21)C#N)C#N,DOQUBSVAICXXCQ-UHFFFAOYSA-N,2,1.5,2,NA,NA,4,NA,2,NA,NA,182,NA,NA,365,NA,182,NA,NA,3,8
11572208,"3-(2-(S)-3,4-Dehydropyrrolinyl methoxy)-5-(3'-[18F]fluoropropyl)pyridine",235.29,C13H17FN2O,"InChI=1S/C13H17FN2O/c14-5-1-3-11-7-13(9-15-8-11)17-10-12-4-2-6-16-12/h2,4,7-9,12,16H,1,3,5-6,10H2/t12-/m0/s1/i14-1",C1C=C[C@H](N1)COC2=CN=CC(=C2)CCC[18F],QJINNXHOTNMTQO-IYRXDBEKSA-N,1,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11573701,Talaumidin,342.4,C20H22O5,"InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19-,20-/m0/s1",C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)O)OC)C,JPDORDSJPIKURD-HIGYNYDNSA-N,5,3.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
11577204,"N-[4-(4-Chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)cyclohexyl]-1,1,1-trifluoromethanesulfonamide",517.9,C19H17ClF5NO4S2,"InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2",C1CC(CCC1NS(=O)(=O)C(F)(F)F)(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl,WDZVWDXOIGQJIO-UHFFFAOYSA-N,8,4.9,9,NA,NA,NA,NA,1,NA,NA,757,NA,NA,NA,NA,84,NA,NA,2,10
11577250,4-[(8-Cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide,521.7,C28H39N7O3,"InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)",CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C,XQVVPGYIWAGRNI-UHFFFAOYSA-N,8,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
11578944,N-[9-(4-{Bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-3-[2-(2-{bis[2-(acetoxymethoxy)-2-oxoethyl]amino}-5-methylphenoxy)ethoxy]phenyl)-6-(dimethylamino)-3H-xanthen-3-ylidene]-N-methylmethanaminium,1044,C52H59N4O19,"InChI=1S/C52H59N4O19/c1-32-10-16-42(55(24-48(61)71-28-67-33(2)57)25-49(62)72-29-68-34(3)58)46(20-32)65-18-19-66-47-21-37(11-17-43(47)56(26-50(63)73-30-69-35(4)59)27-51(64)74-31-70-36(5)60)52-40-14-12-38(53(6)7)22-44(40)75-45-23-39(54(8)9)13-15-41(45)52/h10-17,20-23H,18-19,24-31H2,1-9H3/q+1",CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,WVFBOQGCAKHVGN-UHFFFAOYSA-N,3,5.4,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
11581936,Mardepodect,392.5,C25H20N4O,"InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3",CN1C=C(C(=N1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)C5=CC=NC=C5,AZEXWHKOMMASPA-UHFFFAOYSA-N,10,4.2,1,NA,8,3,NA,5,1,NA,77,NA,613,230,NA,383,77,NA,5,18
11587013,"(R)-N-(Benzimidazol-2-yl)-1,2,3,4-tetrahydro-1-naphthylamine",263.34,C17H17N3,"InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1",C1C[C@H](C2=CC=CC=C2C1)NC3=NC4=CC=CC=C4N3,XZIZUQSOFMLIIR-CQSZACIVSA-N,8,4.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
11588811,(R)-2-Amino-3-((3-octylphenyl)amino)-3-oxopropyl dihydrogen phosphate,372.4,C17H29N2O5P,"InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)19-17(20)16(18)13-24-25(21,22)23/h8,10-12,16H,2-7,9,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1",CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N,MRUSUGVVWGNKFE-MRXNPFEDSA-N,9,0.2,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,NA,NA,NA,2,2
11593027,"(2R)-2-Amino-3-[[(2R)-2-amino-3-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-3-oxopropyl]disulfanyl]-1-[(8S)-8-(cyclohexylmethyl)-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one",795.1,C44H58N8O2S2,"InChI=1S/C44H58N8O2S2/c45-35(43(53)51-23-21-49-27-37(33-17-9-3-10-18-33)47-41(49)39(51)25-31-13-5-1-6-14-31)29-55-56-30-36(46)44(54)52-24-22-50-28-38(34-19-11-4-12-20-34)48-42(50)40(52)26-32-15-7-2-8-16-32/h3-4,9-12,17-20,27-28,31-32,35-36,39-40H,1-2,5-8,13-16,21-26,29-30,45-46H2/t35-,36-,39-,40-/m0/s1",C1CCC(CC1)C[C@H]2C3=NC(=CN3CCN2C(=O)[C@H](CSSC[C@@H](C(=O)N4CCN5C=C(N=C5[C@@H]4CC6CCCCC6)C7=CC=CC=C7)N)N)C8=CC=CC=C8,GGDNOAWICIHSAW-KEAHXZLPSA-N,4,6.4,1,1,NA,NA,NA,1,NA,NA,88,88,NA,NA,NA,88,NA,NA,3,3
11595431,3-(4-((3-Phenoxybenzyl)amino)phenyl)propanoic acid,347.4,C22H21NO3,"InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)",C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O,DGENZVKCTGIDRZ-UHFFFAOYSA-N,9,4.7,3,NA,NA,NA,NA,2,NA,NA,216,NA,NA,NA,NA,144,NA,NA,2,5
11595759,"N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)acetamide",366.5,C21H26N4O2,"InChI=1S/C21H26N4O2/c1-6-24(7-2)19(26)13-18-20(16-8-10-17(27-5)11-9-16)23-25-15(4)12-14(3)22-21(18)25/h8-12H,6-7,13H2,1-5H3",CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OC)C)C,ILZWUAWCTNWSFZ-UHFFFAOYSA-N,7,2.9,2,NA,1,1,NA,5,NA,NA,156,NA,78,78,NA,389,NA,NA,4,9
11596309,"(2S)-7-Hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one",392.5,C25H28O4,"InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1",CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)C,CUFAXDWQDQQKFF-DEOSSOPVSA-N,8,6,1,1,NA,NA,NA,1,NA,NA,85,85,NA,NA,NA,85,NA,NA,3,3
11597698,Lisdexamfetamine,263.38,C15H25N3O,"InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1",C[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)N,VOBHXZCDAVEXEY-JSGCOSHPSA-N,12,1.2,2,3,1,NA,NA,1,NA,1,131,196,65,NA,NA,65,NA,65,5,8
11598011,"(3S,4R,6Ar,6bS,8aR,11R,12S,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid",470.7,C30H46O4,"InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22+,23?,24?,26-,27+,28-,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)C2[C@H]1C)C)C,YIMHGPSYDOGBPI-LDYRFJLCSA-N,3,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
11598628,"N-Methyl-N-[2-[[[2-[(2-oxo-2,3-dihydro-1H-indol-5-YL)amino]-5-trifluoromethylpyrimidin-4-YL]amino]methyl]phenyl]methanesulfonamide",506.5,C22H21F3N6O3S,"InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)",CN(C1=CC=CC=C1CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C,POJZIZBONPAWIV-UHFFFAOYSA-N,9,2.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,238,NA,NA,1,3
11599836,"(Z)-4-[(2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36-,37+,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45C6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-JDDSCDDDSA-N,7,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
11600642,"(2R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid",198.17,C9H10O5,"InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O,PAFLSMZLRSPALU-MRVPVSSYSA-N,6,-0.2,8,2,NA,6,NA,10,NA,NA,525,131,NA,394,NA,656,NA,NA,4,26
11600810,"1,5,2,4-Dioxadithiane 2,2,4,4-tetraoxide",188.18,C2H4O6S2,"InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2",C1OS(=O)(=O)CS(=O)(=O)O1,GWAOOGWHPITOEY-UHFFFAOYSA-N,5,-1,1,1,NA,NA,NA,NA,NA,NA,80,80,NA,NA,NA,NA,NA,NA,2,2
11601669,Cannabidivarin,286.4,C19H26O2,"InChI=1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1",CCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O,REOZWEGFPHTFEI-JKSUJKDBSA-N,10,5.4,NA,NA,1,1,NA,5,NA,NA,NA,NA,74,74,NA,371,NA,NA,3,7
11602192,"3,4-Epoxyclerodan-13E-en-15-oic acid",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-13(12-17(21)22)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16-20(19,5)23-16/h12,14-16H,6-11H2,1-5H3,(H,21,22)/b13-12+/t14-,15+,16+,18+,19-,20+/m0/s1",C[C@H]1CC[C@]2([C@@H]([C@]1(C)CC/C(=C/C(=O)O)/C)CC[C@@H]3[C@]2(O3)C)C,ZIERSMJBWUDONC-XYHGBDLASA-N,3,5.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11603174,Cumi-101 C-11,372.5,C19H27N5O3,"InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3/i2-1",CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC=C3O[11CH3],MEKSQRMXWZHFIP-JVVVGQRLSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11608009,"2H-1-Benzopyran-2-one, aminomethyl-",175.18,C10H9NO2,"InChI=1S/C10H9NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6,11H2",C1=CC=C2C(=C1)C=C(C(=O)O2)CN,AUUIARVPJHGTSA-UHFFFAOYSA-N,4,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
11608533,D-Ribose-L-cysteine,253.28,C8H15NO6S,"InChI=1S/C8H15NO6S/c10-1-4(11)5(12)6(13)7-9-3(2-16-7)8(14)15/h3-7,9-13H,1-2H2,(H,14,15)/t3-,4+,5+,6+,7?/m0/s1",C1[C@H](NC(S1)[C@@H]([C@@H]([C@@H](CO)O)O)O)C(=O)O,AGZXTDUDXXPCMJ-HZYAIORGSA-N,4,-4.8,2,NA,NA,NA,NA,2,NA,NA,155,NA,NA,NA,NA,155,NA,NA,2,4
11609432,Unii-1jdahld17U,319.4,C19H29NO3,"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17-/m0/s1",CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@@H]1O)OC)OC,WEQLWGNDNRARGE-UAGQMJEPSA-N,7,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
11609510,CID 11609510,324.4,C20H20O4,"InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3",CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=C(C=C3)O)O)C,KYFBXCHUXFKMGQ-UHFFFAOYSA-N,5,4.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
11610373,Methyl (2S)-2-(octadecanoylamino)propanoate,369.6,C22H43NO3,"InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20(2)22(25)26-3/h20H,4-19H2,1-3H3,(H,23,24)/t20-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)OC,RNRAOYMRAIMUJA-FQEVSTJZSA-N,2,7.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11610682,"4-Nitro-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide",384.4,C22H16N4O3,"InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)",C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4,KIALCSMRIHRFPL-UHFFFAOYSA-N,7,4.6,NA,NA,1,NA,NA,2,NA,NA,NA,NA,77,NA,NA,155,NA,NA,2,3
11612445,"Methyl (15R,16S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m1/s1",C[C@]12[C@@](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-CYBHFKQVSA-N,6,2.8,32,3,2,18,NA,52,4,NA,1856,174,116,1044,NA,3016,232,NA,6,111
11614496,3-Veratroylveracevine,673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36+/m0/s1",C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-WTFKENEKSA-N,11,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
11614520,Davidiol A,680.7,C42H32O9,"InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m1/s1",C1=CC(=CC=C1[C@@H]2[C@H]([C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O,QDEHKEFWCRAFDN-HOWWATCWSA-N,1,6.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
11614934,Metaflumizone,506.4,C24H16F6N4O2,"InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+",C1=CC(=CC(=C1)C(F)(F)F)/C(=N/NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)/CC3=CC=C(C=C3)C#N,MIFOMMKAVSCNKQ-QNKGDIEWSA-N,12,6.2,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
11615220,Indazole-1-carboxamide,161.16,C8H7N3O,"InChI=1S/C8H7N3O/c9-8(12)11-7-4-2-1-3-6(7)5-10-11/h1-5H,(H2,9,12)",C1=CC=C2C(=C1)C=NN2C(=O)N,DDMSOGRHSPMSLW-UHFFFAOYSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11616712,"Benzeneacetic acid, alpha-hydroxy-alpha-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)non-7-yl ester, (7(S)-(1alpha,2beta,4beta,5alpha,7beta))-",319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13+,14-,15+,17-/m1/s1",CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O,JEJREKXHLFEVHN-QDXGGTILSA-N,5,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
11616886,7-[(3-Chlorobenzyl)oxy]-4-[(Methylamino)methyl]-2h-Chromen-2-One,329.8,C18H16ClNO3,"InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3",CNCC1=CC(=O)OC2=C1C=CC(=C2)OCC3=CC(=CC=C3)Cl,JMGUSOLCNQVZCT-UHFFFAOYSA-N,8,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11617356,2-[4-(4-[18F]Fluorobutyl)benzylsulfanyl]-3-methylchromene-4-one,355.5,C21H21FO2S,"InChI=1S/C21H21FO2S/c1-15-20(23)18-7-2-3-8-19(18)24-21(15)25-14-17-11-9-16(10-12-17)6-4-5-13-22/h2-3,7-12H,4-6,13-14H2,1H3/i22-1",CC1=C(OC2=CC=CC=C2C1=O)SCC3=CC=C(C=C3)CCCC[18F],FSZGSKABPZYZBS-KVTPGWOSSA-N,6,5.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11617559,"5-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)pyrimidine-2,4-diamine",366.4,C20H22N4O3,"InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)",COC1=CC=C(C=C1)COC2=C(C=C(C=C2)CC3=CN=C(N=C3N)N)OC,MYQAUKPBNJWPIE-UHFFFAOYSA-N,9,2.6,1,NA,NA,1,NA,4,NA,NA,76,NA,NA,76,NA,306,NA,NA,3,6
11618368,Tozadenant,406.5,C19H26N4O4S,"InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)",CC1(CCN(CC1)C(=O)NC2=NC3=C(C=CC(=C3S2)N4CCOCC4)OC)O,XNBRWUQWSKXMPW-UHFFFAOYSA-N,10,1.7,NA,NA,NA,22,1,2,2,NA,NA,NA,NA,1753,80,159,159,NA,4,27
11620162,Adjuvant Peptide,492.5,C19H32N4O11,"InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8+,10+,11+,13+,14+,15+,19?/m0/s1",C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O,BSOQXXWZTUDTEL-QAQREVAFSA-N,6,-3.7,4,NA,NA,2,NA,5,NA,NA,221,NA,NA,110,NA,276,NA,NA,3,11
11621437,"Methyl (15S,16R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate",615.8,C33H33N3O5S2,"InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24?,32-,33-/m0/s1",CCSCC1=CC2=C(C=C1)N3C4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O,SCMLRESZJCKCTC-SVQPHZEZSA-N,8,4.4,8,NA,3,33,2,14,4,NA,581,NA,218,2395,145,1016,290,NA,6,64
11621732,Glp-Asn-Pro-d-Tyr-d-Trp-NH2,688.7,C34H40N8O8,"InChI=1S/C34H40N8O8/c35-28(44)16-26(41-31(47)23-11-12-29(45)38-23)34(50)42-13-3-6-27(42)33(49)40-25(14-18-7-9-20(43)10-8-18)32(48)39-24(30(36)46)15-19-17-37-22-5-2-1-4-21(19)22/h1-2,4-5,7-10,17,23-27,37,43H,3,6,11-16H2,(H2,35,44)(H2,36,46)(H,38,45)(H,39,48)(H,40,49)(H,41,47)/t23-,24+,25+,26-,27-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@H](CC3=CC=C(C=C3)O)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N,SZQSOKVXBMULDL-VQHLWIOESA-N,4,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11622593,Pro-Pro,212.25,C10H16N2O3,"InChI=1S/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)/t7-,8-/m0/s1",C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)O,RWCOTTLHDJWHRS-YUMQZZPRSA-N,6,-2.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,2,2
11624227,"3,4-Dihydroxyclerodan-13Z-en-15-oic acid",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-13(12-17(22)23)8-10-18(3)14(2)9-11-19(4)15(18)6-7-16(21)20(19,5)24/h12,14-16,21,24H,6-11H2,1-5H3,(H,22,23)/b13-12-/t14-,15-,16+,18+,19+,20+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC/C(=C\\C(=O)O)/C)CC[C@H]([C@@]2(C)O)O)C,JWWWAEIMVGEDRK-DWZNYUOSSA-N,3,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11625520,N-[1-(2-Fluorophenyl)-3-phenyl-1H-pyrazol-5-yl]-4-nitrobenzamide,402.4,C22H15FN4O3,"InChI=1S/C22H15FN4O3/c23-18-8-4-5-9-20(18)26-21(14-19(25-26)15-6-2-1-3-7-15)24-22(28)16-10-12-17(13-11-16)27(29)30/h1-14H,(H,24,28)",C1=CC=C(C=C1)C2=NN(C(=C2)NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4F,BRAZLURTFMCAHU-UHFFFAOYSA-N,7,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11626560,Crizotinib,450.3,C21H22Cl2FN5O,"InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1",C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N,KTEIFNKAUNYNJU-GFCCVEGCSA-N,15,3.7,2,NA,NA,1,NA,1,NA,NA,100,NA,NA,50,NA,50,NA,NA,3,4
11629084,Salvianolic acid B,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31-,32+/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-PDVBOLEISA-N,6,4,20,2,NA,8,NA,16,NA,1,1188,119,NA,475,NA,951,NA,59,5,47
11629473,Polygalasaponin F,1091.2,C53H86O23,"InChI=1S/C53H86O23/c1-22-40(73-43-37(65)31(59)26(58)20-69-43)36(64)39(67)44(70-22)74-41-35(63)33(61)28(19-55)72-46(41)76-47(68)53-14-12-48(2,3)16-24(53)23-8-9-30-49(4)17-25(57)42(75-45-38(66)34(62)32(60)27(18-54)71-45)50(5,21-56)29(49)10-11-52(30,7)51(23,6)13-15-53/h8,22,24-46,54-67H,9-21H2,1-7H3/t22-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O,VRDCOPNSCZLBLD-JKVIPCSCSA-N,4,-0.7,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
11630045,"(2S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]",199.32,C10H17NOS,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10?/m0/s1",C[C@H]1OC2(CN3CCC2CC3)CS1,WUTYZMFRCNBCHQ-PEHGTWAWSA-N,7,1.5,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
11630874,AS-252424,305.28,C14H8FNO4S,"InChI=1S/C14H8FNO4S/c15-7-1-3-9(10(17)5-7)11-4-2-8(20-11)6-12-13(18)16-14(19)21-12/h1-6,17H,(H,16,18,19)/b12-6-",C1=CC(=C(C=C1F)O)C2=CC=C(O2)/C=C\\3/C(=O)NC(=O)S3,OYYVWNDMOQPMGE-SDQBBNPISA-N,8,2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
11631564,11-Hdohe,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+",CC/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCC(=O)O)O,LTERDCBCHFKFRI-BGKMTWLOSA-N,6,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11634155,"(3S,11Bs)-tetrabenazine",317.4,C19H27NO3,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1",CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2CC1=O)OC)OC,MKJIEFSOBYUXJB-HOCLYGCPSA-N,11,2.9,NA,NA,5,NA,NA,1,1,NA,NA,NA,443,NA,NA,89,89,NA,3,7
11636326,Metamifop,440.8,C23H18ClFN2O4,"InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3/t14-/m1/s1",C[C@H](C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl,ADDQHLREJDZPMT-CQSZACIVSA-N,7,5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
11636795,"Pyrazolo[1,5-a]pyrimidine",119.12,C6H5N3,InChI=1S/C6H5N3/c1-3-7-6-2-4-8-9(6)5-1/h1-5H,C1=CN2C(=CC=N2)N=C1,LDIJKUBTLZTFRG-UHFFFAOYSA-N,8,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
11636833,6-Hydrazinylnicotinamide,152.15,C6H8N4O,"InChI=1S/C6H8N4O/c7-6(11)4-1-2-5(10-8)9-3-4/h1-3H,8H2,(H2,7,11)(H,9,10)",C1=CC(=NC=C1C(=O)N)NN,XHNXJRVXHHTIKS-UHFFFAOYSA-N,5,0.6,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
11637690,CID 11637690,278.35,C14H22N4O2,"InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)",C1CCN(CC1)CC(CO/N=C(\\C2=CN=CC=C2)/N)O,MVLOQULXIYSERZ-UHFFFAOYSA-N,3,0.6,1,NA,1,1,NA,2,NA,NA,75,NA,75,75,NA,149,NA,NA,4,5
11638430,"N-[5-(5-Methyl-1,2,4-oxadiazol-3-yl)-4-phenyl-1,3-thiazol-2-yl]cyclopropanecarboxamide",326.4,C16H14N4O2S,"InChI=1S/C16H14N4O2S/c1-9-17-14(20-22-9)13-12(10-5-3-2-4-6-10)18-16(23-13)19-15(21)11-7-8-11/h2-6,11H,7-8H2,1H3,(H,18,19,21)",CC1=NC(=NO1)C2=C(N=C(S2)NC(=O)C3CC3)C4=CC=CC=C4,GINNJZRPRVSARM-UHFFFAOYSA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11638442,"2-Chloro-4-[(1R,5S)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile",290.79,C16H19ClN2O,"InChI=1S/C16H19ClN2O/c1-10-14(6-3-11(9-18)15(10)17)19-12-4-5-13(19)8-16(2,20)7-12/h3,6,12-13,20H,4-5,7-8H2,1-2H3/t12-,13+,16?",CC1=C(C=CC(=C1Cl)C#N)N2[C@@H]3CC[C@H]2CC(C3)(C)O,OUEODVPKPRQETQ-OCZCAGDBSA-N,8,3.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
11640390,Linsitinib,421.5,C26H23N5O,"InChI=1S/C26H23N5O/c1-26(32)14-19(15-26)25-30-22(23-24(27)28-11-12-31(23)25)18-8-7-17-9-10-20(29-21(17)13-18)16-5-3-2-4-6-16/h2-13,19,32H,14-15H2,1H3,(H2,27,28)",CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O,PKCDDUHJAFVJJB-UHFFFAOYSA-N,11,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
11642685,"1-[3,5-Bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea",574.07,C16H8Br2F6N6O,"InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3-9)16(22,23)24/h1-5H,(H2,25,26,31)(H,27,28,29,30)",C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=C(C=C(C=C2Br)Br)C3=NNN=N3)C(F)(F)F,UZWJWROOLOOCPQ-UHFFFAOYSA-N,6,4.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
11643997,N-Phenylpyrimidin-2-amine,171.2,C10H9N3,"InChI=1S/C10H9N3/c1-2-5-9(6-3-1)13-10-11-7-4-8-12-10/h1-8H,(H,11,12,13)",C1=CC=C(C=C1)NC2=NC=CC=N2,XGXNTJHZPBRBHJ-UHFFFAOYSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
11646823,Ctep,391.8,C19H13ClF3N3O,"InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3",CC1=C(N=C(N1C2=CC=C(C=C2)OC(F)(F)F)C)C#CC3=CC(=NC=C3)Cl,GOHCTCOGYKAJLZ-UHFFFAOYSA-N,7,5.6,4,NA,4,3,NA,5,NA,NA,298,NA,298,224,NA,373,NA,NA,4,16
11648276,"2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline",460.4,C26H19F3N4O,"InChI=1S/C26H19F3N4O/c27-26(28,29)17-33-15-23(18-11-13-30-14-12-18)25(32-33)20-6-9-22(10-7-20)34-16-21-8-5-19-3-1-2-4-24(19)31-21/h1-15H,16-17H2",C1=CC=C2C(=C1)C=CC(=N2)COC3=CC=C(C=C3)C4=NN(C=C4C5=CC=NC=C5)CC(F)(F)F,NOIXNOMHHWGUTG-UHFFFAOYSA-N,7,5.3,1,NA,3,1,NA,2,NA,NA,77,NA,230,77,NA,154,NA,NA,4,7
11648928,Lycoperine A,495.7,C31H49N3O2,"InChI=1S/C31H49N3O2/c1-20-14-24(28-10-6-12-33(22(3)35)30(28)16-20)18-26-8-5-9-27(32-26)19-25-15-21(2)17-31-29(25)11-7-13-34(31)23(4)36/h20-21,26-27,30-32H,5-19H2,1-4H3/t20-,21-,26-,27+,30-,31-/m0/s1",C[C@@H]1C[C@H]2C(=C(C1)C[C@H]3CCC[C@H](N3)CC4=C5CCCN([C@H]5C[C@H](C4)C)C(=O)C)CCCN2C(=O)C,WDJDPNAURLPQIO-QDLVWTCJSA-N,3,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
11649137,Gymnodimine,507.7,C32H45NO4,"InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+/t21-,24-,26+,27+,28+,30+,32+/m1/s1",C[C@@H]1C[C@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC/C=C(/[C@@H]1O2)\\C)[C@@H]5C=C(C(=O)O5)C)C)/C)O,DVXZVCNEGRKLMW-RPGUUIFVSA-N,9,3.4,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
11652416,Oleocanthal,304.34,C17H20O5,"InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-/t15-/m0/s1",C/C=C(/C=O)\\[C@@H](CC=O)CC(=O)OCCC1=CC=C(C=C1)O,VPOVFCBNUOUZGG-VAKDEWRISA-N,7,1.5,23,3,NA,1,NA,24,NA,NA,1619,211,NA,70,NA,1689,NA,NA,4,51
11655079,"2-Tert-Butyl-5-phenyl 4-[(4-piperidin-1-ylphenyl)amino]isothiazol-3(2H)-one 1,1-dioxide",439.6,C24H29N3O3S,"InChI=1S/C24H29N3O3S/c1-24(2,3)27-23(28)21(22(31(27,29)30)18-10-6-4-7-11-18)25-19-12-14-20(15-13-19)26-16-8-5-9-17-26/h4,6-7,10-15,25H,5,8-9,16-17H2,1-3H3",CC(C)(C)N1C(=O)C(=C(S1(=O)=O)C2=CC=CC=C2)NC3=CC=C(C=C3)N4CCCCC4,IVANYIPLGFVBGR-UHFFFAOYSA-N,6,4.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
11655595,"(7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12?/m1/s1",C=CC1=C(N2C([C@@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-CYUBBOFGSA-N,8,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
11655911,Quercetin-3'-glucuronide,478.4,C21H18O13,"InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-8(23)10(3-6)33-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O,LBJLXDMWOKJIPQ-JENRNSKYSA-N,5,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
11658330,"N,N-Dimethyl-l-leucine",159.23,C8H17NO2,"InChI=1S/C8H17NO2/c1-6(2)5-7(8(10)11)9(3)4/h6-7H,5H2,1-4H3,(H,10,11)/t7-/m0/s1",CC(C)C[C@@H](C(=O)O)N(C)C,FZLYRJBAUQHHIH-ZETCQYMHSA-N,4,-0.7,2,1,NA,NA,NA,2,NA,NA,173,87,NA,NA,NA,173,NA,NA,3,5
11658860,Lorcaserin,195.69,C11H14ClN,"InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1",C[C@H]1CNCCC2=C1C=C(C=C2)Cl,XTTZERNUQAFMOF-QMMMGPOBSA-N,14,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
11660192,Dihydroxyisopropyl capryloylcaprylamide,343.5,C19H37NO4,"InChI=1S/C19H37NO4/c1-3-5-7-9-11-13-18(23)17(12-10-8-6-4-2)19(24)20-16(14-21)15-22/h16-17,21-22H,3-15H2,1-2H3,(H,20,24)",CCCCCCCC(=O)C(CCCCCC)C(=O)NC(CO)CO,CGYVFCHCRBGGJG-UHFFFAOYSA-N,4,4.2,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,NA,NA,NA,1,2
11664966,"Benzeneacetic acid, alpha-(methoxyimino)-2-[[[(E)-[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester, (alphaE)-",408.4,C20H19F3N2O4,"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+",C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F,ONCZDRURRATYFI-TVJDWZFNSA-N,14,4.9,1,NA,1,1,NA,1,NA,NA,73,NA,73,73,NA,73,NA,NA,4,4
11665244,Ac-D-Gln-Ile-N(Me)Leu-Ile-N(Me)Val-N(Me)Ile-N(Me)Ile-N(Me)Ile-OH,1036.4,C53H97N9O11,"InChI=1S/C53H97N9O11/c1-21-31(10)40(56-46(65)37(55-36(15)63)26-27-39(54)64)48(67)58(16)38(28-29(6)7)47(66)57-41(32(11)22-2)49(68)59(17)42(30(8)9)50(69)60(18)43(33(12)23-3)51(70)61(19)44(34(13)24-4)52(71)62(20)45(53(72)73)35(14)25-5/h29-35,37-38,40-45H,21-28H2,1-20H3,(H2,54,64)(H,55,63)(H,56,65)(H,57,66)(H,72,73)/t31-,32-,33-,34-,35-,37+,38-,40-,41-,42-,43-,44-,45-/m0/s1",CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)[C@@H](CCC(=O)N)NC(=O)C,YEHYELQIMQIGQU-VMIGUSPASA-N,4,6.4,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
11665493,Galactosylamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6?/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)N)O)O)O)O,WCWOEQFAYSXBRK-SVZMEOIVSA-N,5,-2.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11666821,N-Palmitoyl-N-(2-hydroxyethyl)hydroxylamine,315.5,C18H37NO3,"InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19(22)16-17-20/h20,22H,2-17H2,1H3",CCCCCCCCCCCCCCCC(=O)N(CCO)O,JNFUVFPPCCCIDB-UHFFFAOYSA-N,5,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11666871,Andrograpanin,318.4,C20H30O3,"InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1",C[C@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=CCOC3=O)C)CO,WKKBRRFSRMDTJB-JYBIWHBTSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
11667452,"3-Pyridinecarboxamide, 6-((3-Cyclobutyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)oxy)-N-(methyl-11C)-",350.4,C21H25N3O2,"InChI=1S/C21H25N3O2/c1-22-21(25)17-6-8-20(23-14-17)26-19-7-5-15-9-11-24(18-3-2-4-18)12-10-16(15)13-19/h5-8,13-14,18H,2-4,9-12H2,1H3,(H,22,25)/i1-1",[11CH3]NC(=O)C1=CN=C(C=C1)OC2=CC3=C(CCN(CC3)C4CCC4)C=C2,WROHEWWOCPRMIA-BJUDXGSMSA-N,5,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11667655,"10S,17S-DiHDoHE",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1",CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCC(=O)O)O)O,CRDZYJSQHCXHEG-XLBFCUQGSA-N,7,4,1,NA,NA,NA,NA,3,NA,NA,76,NA,NA,NA,NA,227,NA,NA,2,4
11667832,Samidorphan,370.4,C21H26N2O4,"InChI=1S/C21H26N2O4/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26)/t16-,20-,21-/m1/s1",C1CC1CN2CC[C@]34CC(=O)CC[C@]3([C@H]2CC5=C4C(=C(C=C5)C(=O)N)O)O,RYIDHLJADOKWFM-MAODMQOUSA-N,11,1.1,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
11669392,7-O-Galloyltricetiflavan,442.4,C22H18O10,"InChI=1S/C22H18O10/c23-13-7-11(31-22(30)10-5-16(26)21(29)17(27)6-10)8-19-12(13)1-2-18(32-19)9-3-14(24)20(28)15(25)4-9/h3-8,18,23-29H,1-2H2",C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O,XQLJWQWRTLHKGO-UHFFFAOYSA-N,5,2.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11670435,4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,493.6,C25H34F3N5O2,"InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35)",CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)N4CCN(CC4)C5=NC=C(C=C5)C(F)(F)F,CLHMYBJIOZXCEX-UHFFFAOYSA-N,9,2.6,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
11671467,Fostamatinib,580.5,C23H26FN6O9P,"InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)",CC1(C(=O)N(C2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)COP(=O)(O)O)C,GKDRMWXFWHEQQT-UHFFFAOYSA-N,12,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
11672602,Mifamurtide,1237.5,C59H109N6O19P,"InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78)/t42-,43-,44+,46+,47+,48+,52+,53+,54+,59?/m0/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O)OC(=O)CCCCCCCCCCCCCCC,JMUHBNWAORSSBD-WKYWBUFDSA-N,7,9,1,NA,NA,1,NA,NA,NA,NA,69,NA,NA,69,NA,NA,NA,NA,2,2
11673921,"3-((5-(2,3-Dichlorophenyl)-1H-tetrazol-1-yl)methyl)pyridine",306.15,C13H9Cl2N5,"InChI=1S/C13H9Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7H,8H2",C1=CC(=C(C(=C1)Cl)Cl)C2=NN=NN2CC3=CN=CC=C3,MMPAULQSJLVKHP-UHFFFAOYSA-N,9,3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,136,NA,272,68,NA,3,7
11676119,"Benzamide, 3-((4-(6-methyl-2-pyridinyl)-5-(6-quinoxalinyl)-1H-imidazol-2-yl)methyl)-",420.5,C25H20N6O,"InChI=1S/C25H20N6O/c1-15-4-2-7-20(29-15)24-23(17-8-9-19-21(14-17)28-11-10-27-19)30-22(31-24)13-16-5-3-6-18(12-16)25(26)32/h2-12,14H,13H2,1H3,(H2,26,32)(H,30,31)",CC1=NC(=CC=C1)C2=C(N=C(N2)CC3=CC(=CC=C3)C(=O)N)C4=CC5=NC=CN=C5C=C4,RYKSGWSKILPDDY-UHFFFAOYSA-N,7,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11679800,Gypenoside VIII,947.2,C48H82O18,"InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C,RLDVZILFNVRJTL-IWFVLDDISA-N,11,2.4,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
11680418,15-Hexadecenoic acid,254.41,C16H30O2,"InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2H,1,3-15H2,(H,17,18)",C=CCCCCCCCCCCCCCC(=O)O,HVODZEXFHPAFHB-UHFFFAOYSA-N,3,6.6,5,1,NA,NA,NA,2,NA,NA,312,62,NA,NA,NA,125,NA,NA,3,8
11681588,PF-670462 free base,337.4,C19H20FN5,"InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24)",C1CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F,WUDBUIUHVNECTM-UHFFFAOYSA-N,9,3.1,2,NA,NA,NA,NA,1,NA,NA,162,NA,NA,NA,NA,81,NA,NA,2,3
11682487,"(E)-1,3-Diethyl-8-(3,4-dimethoxystyryl)-7-methylxanthine",386.4,C20H26N4O4,"InChI=1S/C20H26N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12,17-18H,6-7H2,1-5H3/b11-9+",CCN1C2C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C,QKHHXWWVMUFQSR-PKNBQFBNSA-N,2,1.4,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,186,NA,93,93,NA,3,4
11683556,Nelotanserin,437.2,C18H15BrF2N4O2,"InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)",CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC,COSPVUFTLGQDQL-UHFFFAOYSA-N,11,3.3,NA,2,NA,3,NA,NA,1,1,NA,168,NA,252,NA,NA,84,84,4,7
11687711,"4-((5,6-Dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl)piperidine",275.4,C17H25NO2,"InChI=1S/C17H25NO2/c1-19-16-10-14-8-13(7-12-3-5-18-6-4-12)9-15(14)11-17(16)20-2/h10-13,18H,3-9H2,1-2H3",COC1=C(C=C2CC(CC2=C1)CC3CCNCC3)OC,RNBBLVXYZVHLNP-UHFFFAOYSA-N,3,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11687720,"[4-Hydroxy-2-methyl-5-(1,2,2-trimethylcyclopentyl)phenyl] acetate",276.4,C17H24O3,"InChI=1S/C17H24O3/c1-11-9-14(19)13(10-15(11)20-12(2)18)17(5)8-6-7-16(17,3)4/h9-10,19H,6-8H2,1-5H3",CC1=CC(=C(C=C1OC(=O)C)C2(CCCC2(C)C)C)O,SUVWLSKZKQZOEO-UHFFFAOYSA-N,1,4.9,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
11692123,Ethyl 4-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]benzoate,520.6,C27H25FN4O4S,"InChI=1S/C27H25FN4O4S/c1-3-35-25(34)20-7-11-23(12-8-20)32-16-21(13-19-14-29-26(30-15-19)36-4-2)24(33)31-27(32)37-17-18-5-9-22(28)10-6-18/h5-12,14-16H,3-4,13,17H2,1-2H3",CCOC1=NC=C(C=N1)CC2=CN(C(=NC2=O)SCC3=CC=C(C=C3)F)C4=CC=C(C=C4)C(=O)OCC,PTPNCCWOTBBVJR-UHFFFAOYSA-N,6,4.7,3,NA,NA,NA,NA,2,NA,NA,229,NA,NA,NA,NA,153,NA,NA,2,5
11693521,Ketek,812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37+,38-,40+,42-,43-/m1/s1",CC[C@@H]1[C@@]2([C@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-XZVSULPPSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
11693686,Chebi:173099,959.2,C53H80N7O9,"InChI=1S/C53H80N7O9/c1-35(2)30-40(56-50(66)69-51(5,6)7)27-26-39(31-37-20-14-12-15-21-37)48(64)59-29-19-25-43(59)46(62)58-44(36(3)4)47(63)57-42(24-18-28-54-49(65)68-34-38-22-16-13-17-23-38)45(61)55-41-32-52(8,9)60(67)53(10,11)33-41/h12-17,20-23,26-27,35-36,39-44H,18-19,24-25,28-34H2,1-11H3,(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H,58,62)/b27-26+/t39-,40-,42+,43+,44+/m1/s1",CC(C)C[C@@H](/C=C/[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)OCC3=CC=CC=C3)C(=O)NC4CC(N(C(C4)(C)C)[O])(C)C)NC(=O)OC(C)(C)C,VDQKIDYOPUMJGQ-VQPCLXHQSA-N,3,7.8,NA,NA,4,NA,NA,2,NA,NA,NA,NA,325,NA,NA,162,NA,NA,2,6
11695008,"Piperidine, 1-(4,4-diphenylbutyl)-",293.4,C21H27N,"InChI=1S/C21H27N/c1-4-11-19(12-5-1)21(20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,21H,3,8-10,15-18H2",C1CCN(CC1)CCCC(C2=CC=CC=C2)C3=CC=CC=C3,AUEKAKHRRYWONI-UHFFFAOYSA-N,4,5.2,1,NA,NA,NA,NA,NA,1,NA,79,NA,NA,NA,NA,NA,79,NA,2,2
11695180,"(4S,4Ar,9aR)-4a-carbomethoxy-1,4,4a,9a-tetrahydro-4,8-dihydroxy-6-methylxanthone",304.29,C16H16O6,"InChI=1S/C16H16O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3,5-7,9,12,17-18H,4H2,1-2H3/t9-,12-,16+/m0/s1",CC1=CC(=C2C(=C1)O[C@@]3([C@H](C2=O)CC=C[C@@H]3O)C(=O)OC)O,SQQVLPAZXRNECF-RVIYUIFMSA-N,3,2.3,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
11696674,3-(3-Fluorophenyl)sulfonyl-8-(4-methylpiperazin-1-yl)quinoline,384.5,C20H20FN3O2S,"InChI=1S/C20H20FN3O2S/c1-23-8-10-24(11-9-23)19-7-2-4-15-12-18(14-22-20(15)19)27(25,26)17-6-3-5-16(21)13-17/h2-7,12-14H,8-11H2,1H3/i1-1",[11CH3]N1CCN(CC1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC(=C4)F,PXVJEDOZGDZJQY-BJUDXGSMSA-N,5,3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11696868,"Acetamide, N-((2,5-dimethoxyphenyl)methyl)-2-(fluoro-18F)-N-(2-phenoxyphenyl)-",394.4,C23H22FNO4,"InChI=1S/C23H22FNO4/c1-27-19-12-13-21(28-2)17(14-19)16-25(23(26)15-24)20-10-6-7-11-22(20)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3/i24-1",COC1=CC(=C(C=C1)OC)CN(C2=CC=CC=C2OC3=CC=CC=C3)C(=O)C[18F],NSOMTOOLHNHIJA-MIGPCILRSA-N,7,4.6,1,NA,1,NA,NA,1,NA,NA,85,NA,85,NA,NA,85,NA,NA,3,3
11697676,"7-[4-(4-Naphthalen-1-ylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one",430.5,C26H30N4O2,"InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)",C1CC(=O)NC2=C1C=CC(=N2)OCCCCN3CCN(CC3)C4=CC=CC5=CC=CC=C54,QGNOXTFZOLDODX-UHFFFAOYSA-N,9,4.2,NA,1,NA,1,NA,2,1,NA,NA,90,NA,90,NA,179,90,NA,4,5
11697697,2-Methyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5-(trifluoromethyl)quinazolin-4-one,431.4,C23H24F3N3O2,"InChI=1S/C23H24F3N3O2/c1-16-27-20-7-4-6-19(23(24,25)26)21(20)22(30)29(16)17-8-10-18(11-9-17)31-15-5-14-28-12-2-3-13-28/h4,6-11H,2-3,5,12-15H2,1H3",CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OCCCN4CCCC4)C(F)(F)F,DDDZBLNULGDPGA-UHFFFAOYSA-N,10,4.2,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
11703255,Resatorvid,361.8,C15H17ClFNO4S,"InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1",CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)NC2=C(C=C(C=C2)F)Cl,LEEIJTHMHDMWLJ-CQSZACIVSA-N,10,3,8,1,NA,2,NA,8,NA,NA,495,62,NA,124,NA,495,NA,NA,4,19
11704101,"6,7-Dimethoxy-4-(3-quinoxalin-2-yloxypyrrolidin-1-yl)quinazoline",403.4,C22H21N5O3,"InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3",COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(C3)OC4=NC5=CC=CC=C5N=C4)OC,UBIIFKJMNRPNMT-UHFFFAOYSA-N,7,3.4,NA,1,NA,3,NA,NA,NA,NA,NA,89,NA,266,NA,NA,NA,NA,2,4
11715767,"2-Pyridin-4-yl-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one",213.23,C12H11N3O,"InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)",C1CNC(=O)C2=C1NC(=C2)C3=CC=NC=C3,DKXHSOUZPMHNIZ-UHFFFAOYSA-N,8,0.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
11719255,Avrainvillamide,445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-23(2)10-8-15-17(33-23)7-6-14-16-12-26-18(24(3,4)20(16)29(32)19(14)15)13-25(21(30)27-26)9-5-11-28(25)22(26)31/h6-8,10,12,18H,5,9,11,13H2,1-4H3,(H,27,30)/t18-,25-,26-/m0/s1",CC1(C=CC2=C(O1)C=CC3=C2[N+](=C4C3=C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)[O-])C,ALXLLOQTGLPCFG-ATANMQQVSA-N,6,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11721847,Anemoside A3,751,C41H66O12,"InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-,39+,40+,41-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O,ISNDTNDJSXYNKT-DVIRKNLQSA-N,5,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
11722328,"4-(7-Hydroxy-2,2,4-trimethyl-3H-chromen-4-yl)benzene-1,3-diol",300.3,C18H20O4,"InChI=1S/C18H20O4/c1-17(2)10-18(3,13-6-4-11(19)8-15(13)21)14-7-5-12(20)9-16(14)22-17/h4-9,19-21H,10H2,1-3H3",CC1(CC(C2=C(O1)C=C(C=C2)O)(C)C3=C(C=C(C=C3)O)O)C,QFHNNSGSPVHKPQ-UHFFFAOYSA-N,4,3.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11722553,(2S)-2-[[(1S)-1-Carboxy-3-methylbutyl]carbamoylamino]pentanedioic acid,304.3,C12H20N2O7,"InChI=1S/C12H20N2O7/c1-6(2)5-8(11(19)20)14-12(21)13-7(10(17)18)3-4-9(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H2,13,14,21)/t7-,8-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O,BSGWCSGMXAVYRT-YUMQZZPRSA-N,9,0.2,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
11722740,Ala-Ala-Phe,307.34,C15H21N3O4,"InChI=1S/C15H21N3O4/c1-9(16)13(19)17-10(2)14(20)18-12(15(21)22)8-11-6-4-3-5-7-11/h3-7,9-10,12H,8,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,12-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,PIPTUBPKYFRLCP-NHCYSSNCSA-N,4,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11723200,Avenanthramide C,315.28,C16H13NO6,"InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+",C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O,IDUUXROOZBOOPH-QHHAFSJGSA-N,6,2.1,1,1,NA,1,NA,2,NA,NA,77,77,NA,77,NA,154,NA,NA,4,5
11723971,"(1R,2R)-1-(4-Hydroxyphenyl)-2-(4-hydroxy-4-phenylpiperidino)-1-propanol",327.4,C20H25NO3,"InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m1/s1",C[C@H]([C@@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O,QEMSVZNTSXPFJA-BEFAXECRSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11725426,Serotobenine,350.4,C20H18N2O4,"InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24)/t18-,19+/m0/s1",COC1=C(C=CC(=C1)[C@@H]2[C@@H]3C4=C(O2)C=CC5=C4C(=CN5)CCNC3=O)O,GEJUXZYANAYHRZ-RBUKOAKNSA-N,3,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11725801,Sauchinone,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1",C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5,GMTJIWUFFXGFHH-WPAOEJHSSA-N,6,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,1,2
11726520,Isomitraphylline,368.4,C21H24N2O4,"InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21-/m0/s1",C[C@H]1[C@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O,JMIAZDVHNCCPDM-NWQITLLVSA-N,5,1.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
11735696,"Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-8a-(2-propenyl)-, (8aR)-",194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-2-4-10-5-3-6-12(10)8(13)7-11-9(10)14/h2H,1,3-7H2,(H,11,14)/t10-/m0/s1",C=CC[C@@]12CCCN1C(=O)CNC2=O,WVKCGUOWPZAROG-JTQLQIEISA-N,7,0.3,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,186,NA,186,NA,NA,2,4
11736320,"6-Benzyl-4-oxo-1,4-dihydropyridine-3-carboxamide",228.25,C13H12N2O2,"InChI=1S/C13H12N2O2/c14-13(17)11-8-15-10(7-12(11)16)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,17)(H,15,16)",C1=CC=C(C=C1)CC2=CC(=O)C(=CN2)C(=O)N,RUUZDCZRFRLJFC-UHFFFAOYSA-N,4,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11740717,2-((2-((Dimethylamino)methyl)phenyl)thio)-5-iodophenylamine,384.3,C15H17IN2S,"InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3",CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)I)N,KPKLDBBNSFWOFA-UHFFFAOYSA-N,8,3.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,81,NA,81,81,NA,3,3
11741148,Lithocholic acid methyl ester,390.6,C25H42O3,"InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17?,18-,19+,20-,21+,22+,24+,25-/m1/s1",C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)C,YXZVCZUDUJEPPK-MYQJVMKHSA-N,4,6.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11741220,(-)-Semiglabrin,392.4,C23H20O6,"InChI=1S/C23H20O6/c1-12(24)26-21-19-18-16(28-22(19)29-23(21,2)3)10-9-14-15(25)11-17(27-20(14)18)13-7-5-4-6-8-13/h4-11,19,21-22H,1-3H3/t19-,21-,22+/m0/s1",CC(=O)O[C@H]1[C@H]2[C@H](OC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)OC1(C)C,XTIQPKJOGKMOSY-ILWGZMRPSA-N,5,3.3,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
11741361,(3-Chloro-4-fluorophenyl)-(4-fluoro-4-(((5-methylpyrimidin-2-ylmethyl)amino)methyl)piperidin-1-yl)methanone,394.8,C19H21ClF2N4O,"InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3",CC1=CN=C(N=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F,WAAXKNFGOFTGLP-UHFFFAOYSA-N,8,2.6,1,NA,NA,2,NA,4,2,NA,81,NA,NA,162,NA,323,162,NA,4,9
11741711,Methyl arachidonoyl fluorophosphonate,400.5,C21H34FO4P,"InChI=1S/C21H34FO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)26-27(22,24)25-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-20H2,1-2H3/b8-7-,11-10-,14-13-,17-16-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OP(=O)(OC)F,WWXLQPFZWFVCBL-ZKWNWVNESA-N,2,6.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,2,2
11742283,Kynapcin-12,410.4,C22H18O8,"InChI=1S/C22H18O8/c1-11(23)29-21-17(13-3-7-15(25)8-4-13)20(28)22(30-12(2)24)18(19(21)27)14-5-9-16(26)10-6-14/h3-10,25-28H,1-2H3",CC(=O)OC1=C(C(=C(C(=C1C2=CC=C(C=C2)O)O)OC(=O)C)C3=CC=C(C=C3)O)O,WOUMFZZOFGTIFS-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
11742626,"8-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione",416.4,C22H24O8,"InChI=1S/C22H24O8/c1-3-4-14-16-10(5-9(2)29-14)6-11-13(24)7-12(18(25)17(11)20(16)27)22-21(28)19(26)15(8-23)30-22/h5-7,14-15,19,21-23,26-28H,3-4,8H2,1-2H3",CCCC1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)C4C(C(C(O4)CO)O)O)O,SZBHSSGJBUMHOR-UHFFFAOYSA-N,2,1.5,3,1,NA,1,NA,4,NA,NA,273,91,NA,91,NA,365,NA,NA,4,9
11742872,Cyclomulberrin,420.5,C25H24O6,"InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3",CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C,SYFDWXWLRGHYAJ-UHFFFAOYSA-N,10,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11743229,"Stigmast-4-ene-3,6-dione",426.7,C29H46O2,"InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1",CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C,UVFOCYGYACXLAY-UQYXHCMHSA-N,6,8.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
11744792,"1,2,3,4-Tetrahydroisoquinolin-4-ol",149.19,C9H11NO,"InChI=1S/C9H11NO/c11-9-6-10-5-7-3-1-2-4-8(7)9/h1-4,9-11H,5-6H2",C1C(C2=CC=CC=C2CN1)O,HTHIHJJKFYXSOQ-UHFFFAOYSA-N,5,0.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
11745214,"1H-Isoindole-1,3(2H)-dithione",179.3,C8H5NS2,"InChI=1S/C8H5NS2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)",C1=CC=C2C(=C1)C(=S)NC2=S,CMTSCLKCQBPLSH-UHFFFAOYSA-N,6,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11748698,Galanthamine N-Oxide,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18(20)8-7-17-6-5-12(19)9-14(17)22-16-13(21-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-,18?/m0/s1",C[N+]1(CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O)[O-],LROQBKNDGTWXET-FVWDGWMTSA-N,6,1.3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
11753673,Revefenacin,597.7,C35H43N5O4,"InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)",CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)N,FYDWDCIFZSGNBU-UHFFFAOYSA-N,14,4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
11754511,N-[3-[[5-Bromo-4-[[2-(1H-imidazol-5-YL)ethyl]amino]-2-pyrimidinyl]amino]phenyl]-1-pyrrolidinecarboxamide,471.4,C20H23BrN8O,"InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)",C1CCN(C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)NCCC4=CN=CN4)Br,DMMILYKXNCVKOJ-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
11755033,MK-0952,483.5,C28H22FN3O4,"InChI=1S/C28H22FN3O4/c29-24-12-16(6-9-19(24)21-13-22(21)28(35)36)15-3-1-4-18(11-15)32-14-23(27(34)31-17-7-8-17)25(33)20-5-2-10-30-26(20)32/h1-6,9-12,14,17,21-22H,7-8,13H2,(H,31,34)(H,35,36)/t21-,22+/m0/s1",C1CC1NC(=O)C2=CN(C3=C(C2=O)C=CC=N3)C4=CC=CC(=C4)C5=CC(=C(C=C5)[C@@H]6C[C@H]6C(=O)O)F,PSYPBAHXIIVDCJ-FCHUYYIVSA-N,9,4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11755220,4-Iododexetimide,488.4,C23H25IN2O2,"InChI=1S/C23H25IN2O2/c24-20-8-6-17(7-9-20)16-26-14-11-19(12-15-26)23(18-4-2-1-3-5-18)13-10-21(27)25-22(23)28/h1-9,19H,10-16H2,(H,25,27,28)/t23-/m1/s1",C1CN(CCC1[C@@]2(CCC(=O)NC2=O)C3=CC=CC=C3)CC4=CC=C(C=C4)I,WJLRTFJPHDSXAF-HSZRJFAPSA-N,4,3.8,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
11764719,Elamipretide,639.8,C32H49N9O5,"InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-27(41-29(44)24(34)11-8-14-38-32(36)37)31(46)39-25(12-6-7-13-33)30(45)40-26(28(35)43)17-21-9-4-3-5-10-21/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,45)(H,41,44)(H4,36,37,38)/t24-,25+,26+,27+/m1/s1",CC1=CC(=CC(=C1C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)N)C)O,SFVLTCAESLKEHH-WKAQUBQDSA-N,6,0,5,NA,1,3,NA,13,NA,NA,335,NA,67,201,NA,872,NA,NA,4,22
11765600,Selank,751.9,C33H57N11O9,"InChI=1S/C33H57N11O9/c1-19(45)26(35)29(49)41-20(8-2-3-13-34)30(50)44-17-6-11-23(44)28(48)40-21(9-4-14-38-33(36)37)31(51)43-16-5-10-22(43)27(47)39-18-25(46)42-15-7-12-24(42)32(52)53/h19-24,26,45H,2-18,34-35H2,1H3,(H,39,47)(H,40,48)(H,41,49)(H,52,53)(H4,36,37,38)/t19-,20+,21+,22+,23+,24+,26+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N3CCC[C@H]3C(=O)O)N)O,JTDTXGMXNXBGBZ-YVHUGQOKSA-N,5,-6.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,77,NA,77,77,NA,3,3
11766306,"L-Cysteine, L-cysteinyl-L-histidyl-L-alpha-glutamyl-L-alanyl-L-seryl-L-alanyl-L-alanyl-L-glutaminyl-",919,C34H54N12O14S2,"InChI=1S/C34H54N12O14S2/c1-14(26(51)39-15(2)27(52)42-19(4-6-24(36)48)31(56)46-23(12-62)34(59)60)41-33(58)22(10-47)45-28(53)16(3)40-30(55)20(5-7-25(49)50)43-32(57)21(8-17-9-37-13-38-17)44-29(54)18(35)11-61/h9,13-16,18-23,47,61-62H,4-8,10-12,35H2,1-3H3,(H2,36,48)(H,37,38)(H,39,51)(H,40,55)(H,41,58)(H,42,52)(H,43,57)(H,44,54)(H,45,53)(H,46,56)(H,49,50)(H,59,60)/t14-,15-,16-,18-,19-,20-,21-,22-,23-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)N,NECLVMNXEDDNTI-NZQCIUDGSA-N,4,-8.1,1,NA,NA,1,NA,2,NA,NA,90,NA,NA,90,NA,179,NA,NA,3,4
11766372,Tellimagrandin II,938.7,C41H30O26,"InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41?/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O,JCGHAEBIBSEQAD-WZASNERQSA-N,6,2.4,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
11767258,Oxidized glutathione disulfide,612.6,C20H32N6O12S2,"InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m1/s1",C(CC(=O)N[C@H](CSSC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)C(=O)NCC(=O)O)[C@H](C(=O)O)N,YPZRWBKMTBYPTK-DDHJBXDOSA-N,2,-9.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
11768706,(-)-Conduritol B,146.14,C6H10O4,"InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4-,5+,6+/m1/s1",C1=C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O,LRUBQXAKGXQBHA-ZXXMMSQZSA-N,5,-2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11771269,CID 11771269,309.15,C13H10Cl2N4O,"InChI=1S/C13H10Cl2N4O/c14-8-3-7(13(20)10(15)4-8)6-16-9-1-2-11-12(5-9)18-19-17-11/h1-5,16,20H,6H2,(H,17,18,19)",C1=CC2=NNN=C2C=C1NCC3=C(C(=CC(=C3)Cl)Cl)O,QEHVTUCLCBXQIC-UHFFFAOYSA-N,4,3.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
11772257,Isoconessimine,342.6,C23H38N2,"InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1",C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1C,UBWOPONWVXRTKE-ALCLCTQTSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11773081,Pharmakon1600-01505562,369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18?,19?,20?,21?,22-,23-/m0/s1",CC[C@]12CCC3C(C1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CCC34,KIQQMECNKUGGKA-OMEWWMGKSA-N,11,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
11776207,"Benzenamine, N-methyl-4-(2-quinolinyl)-",234.29,C16H14N2,"InChI=1S/C16H14N2/c1-17-14-9-6-13(7-10-14)16-11-8-12-4-2-3-5-15(12)18-16/h2-11,17H,1H3",CNC1=CC=C(C=C1)C2=NC3=CC=CC=C3C=C2,SLVJLLSYTZXMFL-UHFFFAOYSA-N,5,3.9,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
11783303,"(+)-Ar,11S-Myricanol",358.4,C21H26O5,"InChI=1S/C21H26O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,15,22-24H,3-7,9H2,1-2H3/t15-/m0/s1",COC1=C2C=C(CCCC[C@@H](CCC3=CC2=C(C=C3)O)O)C(=C1OC)O,SBGBAZQAEOWGFT-HNNXBMFYSA-N,5,4.1,2,NA,NA,NA,NA,2,NA,NA,191,NA,NA,NA,NA,191,NA,NA,2,4
11784642,CID 11784642,468.7,C30H44O4,"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23+,28-,29-,30+/m1/s1",C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,ZTKZZRIVAYGFSF-PIPDTRPPSA-N,4,6.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
11784736,(6-Hydroxy-2-(4-hydroxy-phenyl)benzo(b)thiophen-3-yl)-(4-(4-isopropylpiperazin-1-yl)-phenyl)methanone,472.6,C28H28N2O3S,"InChI=1S/C28H28N2O3S/c1-18(2)29-13-15-30(16-14-29)21-7-3-19(4-8-21)27(33)26-24-12-11-23(32)17-25(24)34-28(26)20-5-9-22(31)10-6-20/h3-12,17-18,31-32H,13-16H2,1-2H3",CC(C)N1CCN(CC1)C2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O,LQEOPHGPHCWOAC-UHFFFAOYSA-N,8,6,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
11785812,Patentiflorin A,526.5,C27H26O11,"InChI=1S/C27H26O11/c1-11-22(28)23(29)24(30)27(37-11)38-25-14-8-18(33-3)17(32-2)7-13(14)20(21-15(25)9-34-26(21)31)12-4-5-16-19(6-12)36-10-35-16/h4-8,11,22-24,27-30H,9-10H2,1-3H3/t11-,22-,23+,24-,27+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)O)O)O,NLWUWPJUIJTHAN-ZWQUELFCSA-N,6,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
11787114,Silvestrol,654.7,C34H38O13,"InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1",CO[C@H]1[C@@H](O[C@H](CO1)[C@@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O,GVKXFVCXBFGBCD-QKDMMWSPSA-N,9,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
11789360,Methionine C-11,148.21,C5H11NO2S,"InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1-1",[11CH3]SCC[C@@H](C(=O)O)N,FFEARJCKVFRZRR-JJZBXVGDSA-N,5,-1.9,2,1,NA,NA,NA,2,NA,1,117,59,NA,NA,NA,117,NA,59,4,6
11792612,Nisinic acid,356.5,C24H36O2,"InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O,YHGJECVSSKXFCJ-KUBAVDMBSA-N,8,7.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11794155,"(e)-3-(3-Hydroxypropyl)-8-[2-(3-methoxy-phenyl)vinyl]-1-prop-2-ynyl-3,7-dihydropurine-2,6-dione",380.4,C20H20N4O4,"InChI=1S/C20H20N4O4/c1-3-10-24-19(26)17-18(23(20(24)27)11-5-12-25)22-16(21-17)9-8-14-6-4-7-15(13-14)28-2/h1,4,6-9,13,25H,5,10-12H2,2H3,(H,21,22)/b9-8+",COC1=CC=CC(=C1)/C=C/C2=NC3=C(N2)C(=O)N(C(=O)N3CCCO)CC#C,RRIILUCJSFIJRS-CMDGGOBGSA-N,2,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
11794633,Unii-63K7wdr6RX,388.4,C20H19N7O2,"InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)/i1-1",[11CH3]OC1=CC=C(C=C1)CCCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5,AEULVFLPCJOBCE-BJUDXGSMSA-N,9,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11794877,Circumdatin D,393.4,C21H19N3O5,"InChI=1S/C21H19N3O5/c1-28-11-5-6-15-13(8-11)20(26)23-7-3-4-16(23)19-22-18-14(21(27)24(15)19)9-12(29-2)10-17(18)25/h5-6,8-10,16,25H,3-4,7H2,1-2H3/t16-/m0/s1",COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=C4O)OC)[C@@H]5CCCN5C2=O,SKCHUVDMAXVDEA-INIZCTEOSA-N,3,1.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
11798117,5-S-Glutathionyldopamine,458.5,C18H26N4O8S,"InChI=1S/C18H26N4O8S/c19-4-3-9-5-12(23)16(27)13(6-9)31-8-11(17(28)21-7-15(25)26)22-14(24)2-1-10(20)18(29)30/h5-6,10-11,23,27H,1-4,7-8,19-20H2,(H,21,28)(H,22,24)(H,25,26)(H,29,30)/t10-,11-/m0/s1",C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCN,YTAAHCYRCMYQCJ-QWRGUYRKSA-N,4,-6.2,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,273,NA,91,91,NA,3,5
11805896,"9H-Purin-6-amine, 8-ethoxy-9-ethyl-",207.23,C9H13N5O,"InChI=1S/C9H13N5O/c1-3-14-8-6(7(10)11-5-12-8)13-9(14)15-4-2/h5H,3-4H2,1-2H3,(H2,10,11,12)",CCN1C2=NC=NC(=C2N=C1OCC)N,QUGDTMONBLMLLD-UHFFFAOYSA-N,7,0.7,NA,NA,NA,4,NA,1,1,NA,NA,NA,NA,350,NA,88,88,NA,3,6
11813424,alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc,529.5,C20H35NO15,"InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O,HBBOZFUQJDYASD-QGTNPELVSA-N,5,-5.8,4,1,1,1,NA,6,NA,NA,227,57,57,57,NA,341,NA,NA,5,13
11815384,1H-Inden-1-one,130.139,C9H6O,InChI=1S/C9H6O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-6H,C1=CC=C2C(=C1)C=CC2=O,SNWQUNCRDLUDEX-UHFFFAOYSA-N,5,1.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
11815492,Ginsenoside Ro,957.1,C48H76O19,"InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O,NFZYDZXHKFHPGA-QQHDHSITSA-N,9,2.7,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
11818503,"6-Methyl-1,2,3,8-tetrahydroxyanthraquinone",286.24,C15H10O6,"InChI=1S/C15H10O6/c1-5-2-7-11(15(21)12(5)18)14(20)10-8(13(7)19)3-6(16)4-9(10)17/h2-4,16-18,21H,1H3",CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O,LAOFTEMTSXNIIM-UHFFFAOYSA-N,6,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
11819216,"7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol",151.12,C6H5N3O2,"InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)",C1=CNC2=C1C(=O)NC(=O)N2,HASUWNAFLUMMFI-UHFFFAOYSA-N,7,-0.4,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
11819346,5-Aminoisatin,162.15,C8H6N2O2,"InChI=1S/C8H6N2O2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,9H2,(H,10,11,12)",C1=CC2=C(C=C1N)C(=O)C(=O)N2,NJTNUMGNMGRBNP-UHFFFAOYSA-N,4,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11819503,"6-Hydroxynaphthalene-1,4-dione",174.15,C10H6O3,"InChI=1S/C10H6O3/c11-6-1-2-7-8(5-6)10(13)4-3-9(7)12/h1-5,11H",C1=CC2=C(C=C1O)C(=O)C=CC2=O,FNAIOOGHXYZWCB-UHFFFAOYSA-N,5,1.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11820258,trans-Bicyclogermacradiene,204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m0/s1",C/C/1=C\\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C,VPDZRSSKICPUEY-AGJXFOQBSA-N,3,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
11826309,"1,7-Dihydroxy-ginkgolide A",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-AEXCBEIUSA-N,6,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
11827970,Disogluside,576.8,C33H52O8,"InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1,WXMARHKAXWRNDM-GAMIEDRGSA-N,9,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
11828024,Pyripyropene A,583.6,C31H37NO10,"InChI=1S/C31H37NO10/c1-16(33)38-15-30(5)22-13-24(40-18(3)35)31(6)27(29(22,4)10-9-23(30)39-17(2)34)26(36)25-21(42-31)12-20(41-28(25)37)19-8-7-11-32-14-19/h7-8,11-12,14,22-24,26-27,36H,9-10,13,15H2,1-6H3/t22-,23+,24+,26+,27-,29+,30+,31-/m1/s1",CC(=O)OC[C@@]1([C@H](CC[C@]2([C@H]1C[C@@H]([C@@]3([C@@H]2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C)C)OC(=O)C)C,PMMQOFWSZRQWEV-RVTXXDJVSA-N,5,2.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
11828364,1-(4-Iodobenzyl)-4-(2-(bis(4-fluorophenyl)methoxy)ethyl)piperidine,547.4,C27H28F2INO,"InChI=1S/C27H28F2INO/c28-24-7-3-22(4-8-24)27(23-5-9-25(29)10-6-23)32-18-15-20-13-16-31(17-14-20)19-21-1-11-26(30)12-2-21/h1-12,20,27H,13-19H2",C1CN(CCC1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)I,NDGDCGDWGLUYKA-UHFFFAOYSA-N,6,6.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11831840,Corannulene,250.3,C20H10,InChI=1S/C20H10/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11(1)16-17(12)19(14)20(15)18(13)16/h1-10H,C1=CC2=C3C4=C1C=CC5=C4C6=C(C=C5)C=CC(=C36)C=C2,VXRUJZQPKRBJKH-UHFFFAOYSA-N,6,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
11832956,"(1S,4S,5R,8S,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14+,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-SUZORCHOSA-N,8,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
11833936,Voafinine,312.4,C19H24N2O2,"InChI=1S/C19H24N2O2/c1-2-19-9-15(22)17-13(12-5-3-4-6-14(12)20-17)7-8-21(11-19)10-16-18(19)23-16/h3-6,15-16,18,20,22H,2,7-11H2,1H3/t15-,16-,18-,19+/m1/s1",CC[C@]12C[C@H](C3=C(CCN(C1)C[C@@H]4[C@H]2O4)C5=CC=CC=C5N3)O,WGCPUCHCVZSNEQ-RWQQGDIJSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11837221,"4-(3-(Trifluoromethyl)benzyl)-2H-benzo[b][1,4]thiazin-3(4H)-one",323.3,C16H12F3NOS,"InChI=1S/C16H12F3NOS/c17-16(18,19)12-5-3-4-11(8-12)9-20-13-6-1-2-7-14(13)22-10-15(20)21/h1-8H,9-10H2",C1C(=O)N(C2=CC=CC=C2S1)CC3=CC(=CC=C3)C(F)(F)F,ZUIJXKLTUFCDGO-UHFFFAOYSA-N,8,4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
11842633,Velusetrag,504.6,C25H36N4O5S,"InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1",CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O,HXLOHDZQBKCUCR-VTHDOGFWSA-N,12,1.7,1,1,NA,1,NA,1,NA,NA,79,79,NA,79,NA,79,NA,NA,4,4
11843973,"13,19-Didesmethylspirolide C",677.9,C41H59NO7,"InChI=1S/C41H59NO7/c1-24-8-7-9-36-39(22-27(4)28(5)23-42-36)14-13-32(35-20-26(3)38(45)46-35)29(6)33(39)19-25(2)34(43)21-31-12-15-40(47-31)16-17-41(49-40)37(44)11-10-30(18-24)48-41/h19-20,27-28,30-31,33-35,37,43-44H,1,7-18,21-23H2,2-6H3/b25-19+",CC1CC23CCC(=C(C2/C=C(/C(CC4CCC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NCC1C)O)O)\\C)C)C7C=C(C(=O)O7)C,RJNGYXYCHGHJLS-NCELDCMTSA-N,3,4.4,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
11844767,8-Hydroxymanzamine B,566.8,C36H46N4O2,"InChI=1S/C36H46N4O2/c41-28-15-13-14-25-26-16-21-37-32(31(26)39-30(25)28)29-27-17-23-40-22-12-8-4-2-6-10-19-36(33(29)42-36)34-35(27,24-40)18-9-5-1-3-7-11-20-38-34/h1-2,5-6,13-16,21,27,29,33-34,38-39,41H,3-4,7-12,17-20,22-24H2/b5-1-,6-2-/t27-,29+,33-,34+,35-,36-/m0/s1",C1CCN[C@@H]2[C@@]3(CC/C=C\\C1)CN4CCCC/C=C\\CC[C@]25[C@@H](O5)[C@H]([C@@H]3CC4)C6=NC=CC7=C6NC8=C7C=CC=C8O,QKBZTZVPMNKKGN-QFQJZDFCSA-N,3,6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11846226,"1,2-Dimyristoyl-sn-glycero-3-(phospho-rac-(1-glycerol))",666.9,C34H67O10P,"InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31?,32-/m1/s1",CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCC,BPHQZTVXXXJVHI-IADGFXSZSA-N,4,10,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
11846227,"1,2-Dipalmitoyl-sn-glycero-3-phosphoglycerol",723,C38H75O10P,"InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35?,36-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC,BIABMEZBCHDPBV-BEBVUIBBSA-N,5,12.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,83,NA,165,NA,NA,2,3
11846228,Dioleoylphosphatidylglycerol,775,C42H79O10P,"InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39?,40-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,DSNRWDQKZIEDDB-GCMPNPAFSA-N,4,12.5,3,NA,NA,NA,NA,1,NA,NA,228,NA,NA,NA,NA,76,NA,NA,2,4
11846801,(3S)-4-[[(1S)-5-Amino-1-[[(1R)-2-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]pentyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-4-oxo-butanoic acid,1051.2,C41H74N14O14S2,"InChI=1S/C41H74N14O14S2/c1-20(2)14-25(37(65)48-22(8-4-6-12-42)34(62)47-16-31(46)58)51-36(64)24(10-11-30(45)57)50-40(68)28(18-70)54-35(63)23(9-5-7-13-43)49-38(66)26(15-32(59)60)52-41(69)29(19-71)55-39(67)27(17-56)53-33(61)21(3)44/h20-29,56,70-71H,4-19,42-44H2,1-3H3,(H2,45,57)(H2,46,58)(H,47,62)(H,48,65)(H,49,66)(H,50,68)(H,51,64)(H,52,69)(H,53,61)(H,54,63)(H,55,67)(H,59,60)/t21-,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1",C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)N,CLWLKOQQAZUNOH-NVRHUXBUSA-N,3,-8.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
11849514,"4-Chloro-N-[(1S,2S)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide",406.9,C25H27ClN2O,"InChI=1S/C25H27ClN2O/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29)/t17-,23+,24+/m1/s1",C[C@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NC(=O)C4=CC=C(C=C4)Cl,YTFUQWWKTIWYEY-CQLNOVPUSA-N,6,5.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
11849864,S-Ethyl oxopropanethioate,132.18,C5H8O2S,"InChI=1S/C5H8O2S/c1-3-8-5(7)4(2)6/h3H2,1-2H3",CCSC(=O)C(=O)C,OEJFCBZISPMDIA-UHFFFAOYSA-N,2,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11851152,Bombinin H2,1917.4,C91H165N23O21,"InChI=1S/C91H165N23O21/c1-22-54(18)72(94)88(132)113-76(56(20)24-3)90(134)100-45-71(120)114-35-29-32-66(114)87(131)111-74(53(16)17)91(135)109-61(37-48(6)7)80(124)98-43-69(118)103-63(39-50(10)11)85(129)110-73(52(14)15)89(133)99-44-70(119)104-65(46-115)86(130)101-57(21)78(122)107-60(36-47(4)5)79(123)97-41-67(116)96-42-68(117)102-62(38-49(8)9)83(127)108-64(40-51(12)13)84(128)106-58(30-25-27-33-92)81(125)105-59(31-26-28-34-93)82(126)112-75(77(95)121)55(19)23-2/h47-66,72-76,115H,22-46,92-94H2,1-21H3,(H2,95,121)(H",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)N,SQFPIKBKAMXQLN-LTZQJBPESA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
11851170,"10beta,17beta-Dihydroxyestra-1,4-dien-3-one",288.4,C18H24O3,"InChI=1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-16,20-21H,2-5,7-8H2,1H3/t13-,14-,15-,16-,17-,18+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34O,UIKDFTLKOKNUJP-UGDFAFBOSA-N,4,1.7,2,NA,NA,1,NA,2,NA,NA,175,NA,NA,88,NA,175,NA,NA,3,5
11852072,Methyl (7E)-7-[(5R)-3-(4-aminophenyl)sulfanyl-5-octyl-2-oxocyclopent-3-en-1-ylidene]heptanoate,457.7,C27H39NO3S,"InChI=1S/C27H39NO3S/c1-3-4-5-6-7-10-13-21-20-25(32-23-18-16-22(28)17-19-23)27(30)24(21)14-11-8-9-12-15-26(29)31-2/h14,16-21H,3-13,15,28H2,1-2H3/b24-14+/t21-/m1/s1",CCCCCCCC[C@@H]\\1C=C(C(=O)/C1=C/CCCCCC(=O)OC)SC2=CC=C(C=C2)N,GLWQCMCMWYXNNI-JHXRPTDYSA-N,1,8.3,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,96,NA,191,NA,NA,2,3
11852073,Methyl (7E)-7-[(5R)-3-(4-nitrophenyl)sulfanyl-5-octyl-2-oxocyclopent-3-en-1-ylidene]heptanoate,487.7,C27H37NO5S,"InChI=1S/C27H37NO5S/c1-3-4-5-6-7-10-13-21-20-25(34-23-18-16-22(17-19-23)28(31)32)27(30)24(21)14-11-8-9-12-15-26(29)33-2/h14,16-21H,3-13,15H2,1-2H3/b24-14+/t21-/m1/s1",CCCCCCCC[C@@H]\\1C=C(C(=O)/C1=C/CCCCCC(=O)OC)SC2=CC=C(C=C2)[N+](=O)[O-],FUQRCSUDQGNALN-JHXRPTDYSA-N,1,8.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,96,NA,191,NA,NA,2,3
11857184,"N-(4-Chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine",299.76,C15H14ClN5,"InChI=1S/C15H14ClN5/c1-10-9-11(2)21(20-10)15-17-8-7-14(19-15)18-13-5-3-12(16)4-6-13/h3-9H,1-2H3,(H,17,18,19)",CC1=CC(=NN1C2=NC=CC(=N2)NC3=CC=C(C=C3)Cl)C,MYCRDMLFNQGDBT-UHFFFAOYSA-N,3,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
11857306,"{[(2R,3S,4R)-5-(2,4-Dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid",536.28,C14H22N2O16P2,"InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12-,13?/m1/s1",C1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O,DQQDLYVHOTZLOR-WZNRFRBMSA-N,1,-6.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
11859095,"2-(N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)amino)-2-deoxyglucose",342.26,C12H14N4O8,"InChI=1S/C12H14N4O8/c17-3-6-10(18)11(19)9(12(20)23-6)13-4-1-2-5(16(21)22)8-7(4)14-24-15-8/h1-2,6,9-13,17-20H,3H2/t6-,9-,10-,11-,12?/m1/s1",C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])N[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O,GVEBOQDOPLERMC-BGCUHRRXSA-N,4,-1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
11862104,"(1S,2S,9R,17R)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one",264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m1/s1",C1C[C@H]2[C@@H]3CCC[N+]4([C@@H]3[C@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-GALOSNBCSA-N,3,1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
11869379,"N-[(2S,3R,4S,5S,6S)-2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide",221.21,C8H15NO6,"InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m0/s1",CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1O)CO)O)O,OVRNDRQMDRJTHS-SHGPDSBTSA-N,3,-1.7,1,1,NA,1,NA,3,1,NA,66,66,NA,66,NA,197,66,NA,5,7
11870417,"5-(Methylamino)-2-[[(2S,3R,5R,6S,8S,9S)-3,5,9-trimethyl-2-[(2R)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid",523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18-,22-,27-,29-/m0/s1",C[C@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@@H](C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-IXDUQPDSSA-N,4,5.9,26,2,2,7,NA,13,NA,NA,1224,94,94,330,NA,612,NA,NA,5,50
11873227,"(1S,13S,16R,18S)-18-Methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraen-13-ol",331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/t12-,16-,17+,18-/m1/s1",CN1C[C@@]2([C@]3([C@H]1C[C@@H](C=C3)OC)C4=CC5=C(C=C4CO2)OCO5)O,YLWAQARRNQVEHD-GQAVTEOGSA-N,2,1,2,NA,NA,NA,NA,1,NA,NA,164,NA,NA,NA,NA,82,NA,NA,2,3
11908385,"(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8+,9-,10+,11+,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-NHZWCLGGSA-N,8,-4.7,19,NA,1,1,NA,13,1,NA,962,NA,51,51,NA,658,51,NA,5,35
11923097,"(1S,2R,3S,4R)-3-(4-Methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid",268.31,C13H20N2O4,"InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10-,11+/m1/s1",CN1CCN(CC1)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2C(=O)O)O3,JUQMLSGOTNKJKI-YTWAJWBKSA-N,6,-3,NA,1,1,1,NA,1,NA,NA,NA,81,81,81,NA,81,NA,NA,4,4
11944602,Picroside II,512.5,C23H28O13,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1",COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,AKNILCMFRRDTEY-NUGKWEEESA-N,8,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
11947744,"(1S,9S,10R)-17-Azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene",227.34,C16H21N,"InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15-,16+/m0/s1",C1CC[C@]23CCN[C@H]([C@@H]2C1)CC4=CC=CC=C34,INAXVFBXDYWQFN-HRCADAONSA-N,3,3,1,NA,NA,5,NA,5,NA,NA,70,NA,NA,352,NA,352,NA,NA,3,11
11948307,S-Diclofenac,504.5,C23H15Cl2NO2S3,"InChI=1S/C23H15Cl2NO2S3/c24-17-5-3-6-18(25)23(17)26-19-7-2-1-4-15(19)12-21(27)28-16-10-8-14(9-11-16)20-13-22(29)31-30-20/h1-11,13,26H,12H2",C1=CC=C(C(=C1)CC(=O)OC2=CC=C(C=C2)C3=CC(=S)SS3)NC4=C(C=CC=C4Cl)Cl,BRDUXOHVEZVAHI-UHFFFAOYSA-N,6,6.9,2,NA,NA,1,NA,1,NA,NA,168,NA,NA,84,NA,84,NA,NA,3,4
11948690,"(1R)-1-[Methyl(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-4-yl N-ethyl-N-methylcarbamate",286.37,C17H22N2O2,"InChI=1S/C17H22N2O2/c1-5-12-19(4)15-11-10-14-13(15)8-7-9-16(14)21-17(20)18(3)6-2/h1,7-9,15H,6,10-12H2,2-4H3/t15-/m1/s1",CCN(C)C(=O)OC1=CC=CC2=C1CC[C@H]2N(C)CC#C,AGATWFCSQRRDGY-OAHLLOKOSA-N,1,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
11949597,S-Oxide,153.2,C7H7NOS,"InChI=1S/C7H7NOS/c8-7(10-9)6-4-2-1-3-5-6/h1-5,8-9H",C1=CC=C(C=C1)C(=N)SO,RCCPEORTSYDPMB-UHFFFAOYSA-N,2,1.5,NA,NA,NA,2,NA,3,NA,NA,NA,NA,NA,146,NA,219,NA,NA,2,5
11949646,Empagliflozin,450.9,C23H27ClO7,"InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1",C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl,OBWASQILIWPZMG-QZMOQZSNSA-N,14,2,3,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,NA,NA,NA,NA,NA,1,3
11949652,Teneligliptin,426.6,C22H30N6OS,"InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1",CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCSC4)C5=CC=CC=C5,WGRQANOPCQRCME-PMACEKPBSA-N,11,2.4,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,1,1
11953027,Phosphoglucose,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)OP(=O)(O)O)O)O)O)O,GBXZONVFWYCRPT-JGWLITMVSA-N,2,-4.5,5,1,NA,NA,NA,NA,NA,NA,332,66,NA,NA,NA,NA,NA,NA,2,6
11953367,Safotibant,502.6,C25H34N4O5S,"InChI=1S/C25H34N4O5S/c1-18-14-22(33-5)15-19(2)24(18)35(31,32)29(4)12-13-34-17-23(30)28(3)16-20-6-8-21(9-7-20)25-26-10-11-27-25/h6-9,14-15H,10-13,16-17H2,1-5H3,(H,26,27)",CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N(C)CC2=CC=C(C=C2)C3=NCCN3)C)OC,AMTQCENHQIDBHQ-UHFFFAOYSA-N,10,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11953808,"(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,6R,8Ar)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-AAWJMCDUSA-N,10,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
11953828,Flavonol 3-O-D-glucoside,400.4,C21H20O8,"InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1",C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,XUDNWQSXPROHLK-OACYRQNASA-N,3,1.2,3,NA,NA,NA,NA,2,NA,NA,210,NA,NA,NA,NA,140,NA,NA,2,5
11953875,(3Z)-Phycoerythrobilin,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14-,29-15-/t19-,26-/m1/s1",C/C=C\\1/[C@H](C(=O)N=C1/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,GLWKVDXAQHCAIO-REYDXQAISA-N,4,2.3,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
11953931,Voacamine,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-XRMSBCOFSA-N,8,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
11953960,Dialdehyde,368.4,C21H24N2O4,"InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/b17-12-/t13-,16-,19-/m0/s1",COC(=O)/C(=C\\O)/[C@@H](C[C@H]1C2=C(CCN1)C3=CC=CC=C3N2)[C@@H](C=C)C=O,ZNZYKNKBJPZETN-WELNAUFTSA-N,4,2.5,6,1,NA,2,NA,6,1,NA,336,56,NA,112,NA,336,56,NA,5,16
11954027,17beta-Dihydroequilin,270.4,C18H22O2,"InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1",C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O,NLLMJANWPUQQTA-UBDQQSCGSA-N,9,3.2,2,NA,NA,1,NA,3,NA,NA,171,NA,NA,85,NA,256,NA,NA,3,6
11954152,11alpha-Hydroxytestosterone,304.4,C19H28O3,"InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4O)C)O,YQDZGFAYWGWSJK-RUOITVIXSA-N,4,2.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11954171,Madecassol,959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-FGWHUCSPSA-N,7,0.1,9,1,NA,3,NA,9,3,NA,587,65,NA,196,NA,587,196,NA,5,25
11954197,"7alpha,25-Dihydroxycholesterol",418.7,C27H46O3,"InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C,BQMSKLCEWBSPPY-IKVTXIKFSA-N,9,5.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
11954235,"(NE)-N-[(3R)-3-[[2,2-dimethyl-3-[[(2R,3E)-3-oxidoiminobutan-2-yl]amino]propyl]amino]butan-2-ylidene]hydroxylamine",271.38,C13H27N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/p-1/b16-11+,17-12+/t9-,10-/m1/s1",C[C@H](/C(=N/O)/C)NCC(C)(C)CN[C@H](C)/C(=N/[O-])/C,BPNZYADGDZPRTK-UDUYQYQQSA-M,0,0.8,82,72,6,13,1,12,9,7,4602,4040,337,730,56,673,505,393,8,202
11954679,(R)-Telomestatin,582.5,C26H14N8O7S,"InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3/t16-/m0/s1",CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=N[C@@H](CS9)C(=N2)O1,YVSQVYZBDXIXCC-INIZCTEOSA-N,4,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
11955614,"6,7-Dimethoxy-4-[(3R)-3-(quinoxalin-2-yloxy)pyrrolidin-1-yl]quinazoline",403.4,C22H21N5O3,"InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1",COC1=C(C=C2C(=C1)C(=NC=N2)N3CC[C@H](C3)OC4=NC5=CC=CC=C5N=C4)OC,UBIIFKJMNRPNMT-CQSZACIVSA-N,8,3.4,NA,1,NA,3,NA,NA,NA,NA,NA,89,NA,266,NA,NA,NA,NA,2,4
11957300,Lindoldhamine,568.7,C34H36N2O6,"InChI=1S/C34H36N2O6/c1-40-32-16-22-9-11-35-27(25(22)18-30(32)38)13-20-3-6-24(7-4-20)42-34-15-21(5-8-29(34)37)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h3-8,15-19,27-28,35-39H,9-14H2,1-2H3/t27-,28-/m0/s1",COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)O,DUBVXSGAOWUPMY-NSOVKSMOSA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
11957457,"Androstane-3alpha,17beta-diol",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@]3(CC[C@H](C4)O)C,CBMYJHIOYJEBSB-JBDJBKRMSA-N,6,4.2,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
11957467,"[[(2R,3R,5R)-5-(6-Amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",553.28,C11H18N5O13P3S,"InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7?,10-/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,XNOBOKJVOTYSJV-PKJMTWSGSA-N,3,-4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
11957492,"(7R)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15?/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-DAMLXXHOSA-N,2,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
11957499,Calcimycin,523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1",C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-CYEMHPAKSA-N,13,5.9,42,2,2,10,NA,22,NA,NA,1871,89,89,445,NA,980,NA,NA,5,78
11957513,Sdccgsbi-0050343.P002,586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14?,15-,16+,17?,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@H]4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6CC(=O)OC6)C)O)CO)O)O)O)O,ZTFGOPUOTATSAL-CLJOFRSKSA-N,6,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
11957545,(S)-Enba,361.4,C17H23N5O4,"InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12-15(18-6-19-16(12)22)21-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,23-25H,1-5H2,(H,18,19,21)/t8?,9?,10-,11+,13+,14+,17+/m0/s1",C1CC2CC1C[C@@H]2NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O,YKPCEENRZZBDMC-DRNPGQERSA-N,6,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
11957561,"N'-[2-(3-Bicyclo[3.3.1]nonanyl)ethyl]-N-methylpentane-1,5-diamine",266.5,C17H34N2,"InChI=1S/C17H34N2/c1-18-9-3-2-4-10-19-11-8-17-13-15-6-5-7-16(12-15)14-17/h15-19H,2-14H2,1H3",CNCCCCCNCCC1CC2CCCC(C2)C1,LDVPISJTFXJYTC-UHFFFAOYSA-N,1,4.4,1,NA,1,NA,NA,3,NA,NA,78,NA,78,NA,NA,235,NA,NA,3,5
11957582,N6-Ethanimidoyl-D-lysine,187.24,C8H17N3O2,"InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m1/s1",CC(=NCCCC[C@H](C(=O)O)N)N,ONYFNWIHJBLQKE-SSDOTTSWSA-N,9,-3.1,2,NA,NA,2,NA,3,NA,NA,142,NA,NA,142,NA,213,NA,NA,3,7
11957587,Sdccgsbi-0050671.P002,875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26+,28+,30+,31+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47-,48-/m1/s1",CC[C@@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-ZGXOMDHGSA-N,13,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
11957715,Sdccgsbi-0051175.P002,825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28?,37-,38?,39+,42?,43+,44+,45-,46-/m0/s1",CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)C([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C=O,OGWKCGZFUXNPDA-DVHKQMBDSA-N,3,2.8,3,3,NA,NA,NA,2,NA,NA,182,182,NA,NA,NA,121,NA,NA,3,8
11957727,(R)-5-Fluoro-8-hydroxy-2-(dipropylamino)tetralin,265.37,C16H24FNO,"InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/t12-/m1/s1",CCCN(CCC)[C@@H]1CCC2=C(C=CC(=C2C1)O)F,FNKBVTBXFLSTPB-GFCCVEGCSA-N,7,4.2,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,96,NA,96,96,NA,3,3
11958336,"2',8'-Biapigenin",538.5,C30H18O10,"InChI=1S/C30H18O10/c31-14-3-1-13(2-4-14)24-11-23(38)29-21(36)10-20(35)27(30(29)40-24)18-7-15(32)5-6-17(18)25-12-22(37)28-19(34)8-16(33)9-26(28)39-25/h1-12,31-36H",C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O,IDXPHFRRYHNPFG-UHFFFAOYSA-N,4,5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
11958915,6-Phenylpyridazin-3-amine,171.2,C10H9N3,"InChI=1S/C10H9N3/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H,(H2,11,13)",C1=CC=C(C=C1)C2=NN=C(C=C2)N,YTDZFWNQRRMELI-UHFFFAOYSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11958971,Picolinic acid ethylamide,150.18,C8H10N2O,"InChI=1S/C8H10N2O/c1-2-9-8(11)7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H,9,11)",CCNC(=O)C1=CC=CC=N1,CYHDKNQVKVBPNY-UHFFFAOYSA-N,2,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11959066,2-Hydrazinylthiazole,115.16,C3H5N3S,"InChI=1S/C3H5N3S/c4-6-3-5-1-2-7-3/h1-2H,4H2,(H,5,6)",C1=CSC(=N1)NN,BTWNEJOURYOHME-UHFFFAOYSA-N,3,0.5,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
11960529,Veliparib,244.29,C13H16N4O,"InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1",C[C@@]1(CCCN1)C2=NC3=C(C=CC=C3N2)C(=O)N,JNAHVYVRKWKWKQ-CYBMUJFWSA-N,12,0.5,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,62,NA,185,NA,NA,2,4
11961293,"1-Piperidinecarboxylic acid, 4-((4-((((2-(1-methylethyl)-1H-benzimidazol-7-yl)carbonyl)amino)methyl)-1-piperidinyl)methyl)-, methyl ester",455.6,C25H37N5O3,"InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)",CC(C)C1=NC2=C(C=CC=C2N1)C(=O)NCC3CCN(CC3)CC4CCN(CC4)C(=O)OC,MZOITCJKGUIQEI-UHFFFAOYSA-N,10,3.4,1,1,NA,NA,NA,1,NA,NA,90,90,NA,NA,NA,90,NA,NA,3,3
11962092,"N-((S)-3-((S)-1-((S)-1-((2S,3R)-4-(3-(2H-Tetrazol-5-yl)phenylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-ylamino)-4-methyl-1-oxopentan-2-ylamino)-3-methyl-1-oxobutan-2-ylamino)-2-amino-3-oxopropyl)-2H-tetrazole-5-carboxamide",732.8,C33H44N14O6,"InChI=1S/C33H44N14O6/c1-17(2)13-24(38-31(51)25(18(3)4)39-29(49)22(34)16-35-33(53)28-42-46-47-43-28)30(50)37-23(14-19-9-6-5-7-10-19)26(48)32(52)36-21-12-8-11-20(15-21)27-40-44-45-41-27/h5-12,15,17-18,22-26,48H,13-14,16,34H2,1-4H3,(H,35,53)(H,36,52)(H,37,50)(H,38,51)(H,39,49)(H,40,41,44,45)(H,42,43,46,47)/t22-,23-,24-,25-,26+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC=CC(=C2)C3=NNN=N3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CNC(=O)C4=NNN=N4)N,FWQPAHHKYLASJX-WBAQKLHDSA-N,7,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
11962267,"3,4-Dihydro-1H-pyrimidin-2-one",98.1,C4H6N2O,"InChI=1S/C4H6N2O/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)",C1C=CNC(=O)N1,QGKGASXQTBQINX-UHFFFAOYSA-N,3,-0.6,2,NA,1,NA,NA,NA,NA,NA,153,NA,77,NA,NA,NA,NA,NA,2,3
11963228,CID 11963228,658.8,C36H42N4O6S,"InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)",CC(C1=CC=CC=C1)NC(=O)C2=CC(=CC(=C2)N(C)S(=O)(=O)C)C(=O)NC(CC3=CC=CC=C3)C(CNCC4=CC(=CC=C4)OC)O,HIQWWDCRULXYDF-UHFFFAOYSA-N,4,4,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
11963740,Mefway F-18,453.6,C26H35FN4O2,"InChI=1S/C26H35FN4O2/c1-33-24-7-3-2-6-23(24)30-17-14-29(15-18-30)16-19-31(25-8-4-5-13-28-25)26(32)22-11-9-21(20-27)10-12-22/h2-8,13,21-22H,9-12,14-20H2,1H3/i27-1",COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCC(CC4)C[18F],BQGLPDFQLBNUGU-FMLNDMEQSA-N,5,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
11964458,"Methanone, (2-((4-fluorophenyl)amino)-4-methyl-5-thiazolyl)-3-thienyl-",318.4,C15H11FN2OS2,"InChI=1S/C15H11FN2OS2/c1-9-14(13(19)10-6-7-20-8-10)21-15(17-9)18-12-4-2-11(16)3-5-12/h2-8H,1H3,(H,17,18)",CC1=C(SC(=N1)NC2=CC=C(C=C2)F)C(=O)C3=CSC=C3,PEAMDZVDNYENPN-UHFFFAOYSA-N,7,4.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
11966124,Tetradecanoyl-CoA,977.9,C35H62N7O17P3S,"InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1",CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,DUAFKXOFBZQTQE-QSGBVPJFSA-N,7,0.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,2,2
11966220,"(2S,3S)-3-Hydroxy-2-methylbutanoyl-CoA",867.7,C26H44N7O18P3S,"InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13-,14-,15+,18+,19+,20-,24+/m0/s1",C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,PEKYNTFSOBAABV-LQUDNSJZSA-N,8,-5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11966250,"[(2R,3S,4R,5R,6S)-6-[[(1R,3S,4R,5R,8S)-3,4-Dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate",790.7,C24H38O25S2,"InChI=1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1",C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@@H]5[C@H]([C@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)OS(=O)(=O)O)O)O)O)O,ZNOZWUKQPJXOIG-XSBHQQIPSA-N,1,-8.4,1,NA,NA,1,NA,3,NA,NA,65,NA,NA,65,NA,194,NA,NA,3,5
11966289,"1H-Imidazo[4,5-c]quinoline",169.18,C10H7N3,"InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(5-11-8)12-6-13-10/h1-6H,(H,12,13)",C1=CC=C2C(=C1)C3=C(C=N2)NC=N3,ITIRVXDSMXFTPW-UHFFFAOYSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
11966311,Agarose,630.5,C24H38O19,"InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1",C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@@H]([C@@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O,MJQHZNBUODTQTK-WKGBVCLCSA-N,6,-6.5,92,17,25,42,NA,107,3,1,3386,626,920,1546,NA,3938,110,37,7,287
11968014,Scopolamine,303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15+,16+/m1/s1",CN1[C@@H]2CC(C[C@H]1[C@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-SFSMXDMGSA-N,16,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
11968030,Amphotericin B methyl ester,938.1,C48H75NO17,"InChI=1S/C48H75NO17/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(65-47-45(59)42(49)44(58)31(4)64-47)25-39-41(46(60)62-5)38(55)27-48(61,66-39)26-34(52)23-37(54)36(53)21-20-32(50)22-33(51)24-40(56)63-30(3)29(2)43(28)57/h6-19,28-39,41-45,47,50-55,57-59,61H,20-27,49H2,1-5H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,41+,42-,43+,44+,45-,47-,48+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,UAZIZEMIKKIBCA-TYVGYKFWSA-N,8,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,1,1
11968389,"3,6'-Disinapoyl sucrose",754.7,C34H42O19,"InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1",COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O,FHIJMQWMMZEFBL-OPSYHMPNSA-N,5,-0.5,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
11968481,alpha-Glucogallin,332.26,C13H16O10,"InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13-/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,GDVRUDXLQBVIKP-JEUROIALSA-N,4,-1.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
11969006,"[(2R,3S,5R,6S)-6-[[(1S,3S,5S,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21?,22-,25+,26+,27+,28?,29-,30-/m1/s1",C[C@]12C[C@@]3([C@H]4C[C@@]1(C4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H](C([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-ZNHABTHLSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
11969465,Marinobufagenin,400.5,C24H32O5,"InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1",C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O,JMNQTHQLNRILMH-OBBGIPBRSA-N,8,2.5,1,1,NA,NA,NA,NA,NA,NA,67,67,NA,NA,NA,NA,NA,NA,2,2
11969553,Voachalotine,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18?,19-,22?/m1/s1",C/C=C\\1/CN2[C@@H]3CC4=C(C2C[C@H]1C3(CO)C(=O)OC)N(C5=CC=CC=C45)C,IWEYXWIPVZEVPT-KYGPYXCFSA-N,5,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
11969910,(-)-epsilon-Viniferin,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28?/m1/s1",C1=CC(=CC=C1/C=C/C2=C3[C@H](C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O,FQWLMRXWKZGLFI-QMXRTTGVSA-N,3,5.4,NA,NA,2,1,NA,1,NA,NA,NA,NA,182,91,NA,91,NA,NA,3,4
11970143,Lipopolysaccharide,4900,C205H366N3O117P5,"InChI=1S/C205H366N3O117P5/c1-10-16-22-28-34-40-42-43-45-50-55-61-67-73-109-130(101-326(269,270)271)292-127(147(245)164(109)302-135(235)78-106(222)70-64-58-52-46-36-30-24-18-12-3)98-283-186-138(208-132(232)79-107(71-65-59-53-47-37-31-25-19-13-4)290-133(233)74-68-62-56-49-39-33-27-21-15-6)173(303-136(236)80-108(72-66-60-54-48-38-32-26-20-14-5)291-134(234)75-69-63-57-51-44-41-35-29-23-17-11-2)172(322-327(272,273)274)129(301-186)100-286-203(199(262)263)84-119(318-205(201(266)267)83-118(144(242)166(320-205)114(2",CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(,YPXVSQSYDIMPDZ-AUUHBOKRSA-N,6,-5,890,112,29,687,2,1843,32,5,26042,3277,849,20102,59,53928,936,146,8,3600
11970262,"[(2R,3R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(2S,5Z,10Z,12R,18R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?/t31?,34-,35?,36?,37+,41+,52?,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C([C@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4([C@@H](C5C6([C@](C(C(=N6)C(=C7C([C@H](/C(=C/C8=N/C(=C(\\C4=N5)/C)/C(C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-JGHMCYRRSA-N,0,-3.9,6,18,NA,1,NA,3,NA,NA,352,1056,NA,59,NA,176,NA,NA,4,28
11972358,Glomeratose A,562.5,C24H34O15,"InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24+/m1/s1",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O,PQHNJDATPYXLIX-JKCNAQEDSA-N,2,-1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
11972532,"(1S,2R,4R,7E)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11?,12-,13+,15+/m0/s1",C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3C(CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-HMULZPFASA-N,8,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
11973122,"Ginkgolides, ginkgolide B",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-ZMVGXLHTSA-N,6,-0.4,17,8,NA,10,NA,15,1,1,1082,509,NA,636,NA,955,64,64,6,52
11973780,"4(3H)-Quinazolinone, 3-(4-((1-cyclobutyl-4-piperidinyl)oxy)phenyl)-2-methyl-5-(trifluoromethyl)-",457.5,C25H26F3N3O2,"InChI=1S/C25H26F3N3O2/c1-16-29-22-7-3-6-21(25(26,27)28)23(22)24(32)31(16)18-8-10-19(11-9-18)33-20-12-14-30(15-13-20)17-4-2-5-17/h3,6-11,17,20H,2,4-5,12-15H2,1H3",CC1=NC2=CC=CC(=C2C(=O)N1C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5)C(F)(F)F,ZWUFGBNOUKQGBR-UHFFFAOYSA-N,9,4.8,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
11976798,8-Hdohe,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC(/C=C/C=C\\CCC(=O)O)O,ZHBVYDMSPDDAKE-VTIZNUJUSA-N,6,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
11977753,Dactolisib,469.5,C30H23N5O,"InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3",CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5,JOGKUKXHTYWRGZ-UHFFFAOYSA-N,11,5.2,2,2,NA,NA,NA,3,NA,NA,118,118,NA,NA,NA,177,NA,NA,3,7
11978813,Brexpiprazole,433.6,C25H27N3O2S,"InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)",C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4,ZKIAIYBUSXZPLP-UHFFFAOYSA-N,14,4.7,12,10,1,5,2,1,1,NA,790,658,66,329,132,66,66,NA,7,32
11979255,"2,2-Dimethyl-1-oxido-3H-pyrrole",112.15,C6H10NO,"InChI=1S/C6H10NO/c1-6(2)4-3-5-7(6)8/h3,5H,4H2,1-2H3/q-1",CC1(CC=CN1[O-])C,UDYQTSBYEIBVMT-UHFFFAOYSA-N,0,1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,226,NA,NA,1,3
11982167,Cinnamoyl,131.15,C9H7O,InChI=1S/C9H7O/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,C1=CC=C(C=C1)C=C[C]=O,AJSWOFGOXSEBNS-UHFFFAOYSA-N,1,1.9,5,NA,NA,1,NA,3,NA,NA,360,NA,NA,72,NA,216,NA,NA,3,9
11982272,Silidianin,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22+,23-,25-/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-JSGXPVSSSA-N,8,0.8,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
11983345,N-[(3R)-1-Azabicyclo[2.2.2]oct-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide,313.4,C17H19N3OS,"InChI=1S/C17H19N3OS/c21-17(19-14-11-20-9-6-12(14)7-10-20)16-5-4-15(22-16)13-3-1-2-8-18-13/h1-5,8,12,14H,6-7,9-11H2,(H,19,21)/t14-/m0/s1",C1CN2CCC1[C@H](C2)NC(=O)C3=CC=C(S3)C4=CC=CC=N4,UUSSDOJBSVGPEU-AWEZNQCLSA-N,6,2.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
11983356,6-[5-[[(2S)-Azetidin-2-yl]methoxy]pyridin-3-yl]hex-5-yn-1-ol,260.329,C15H20N2O2,"InChI=1S/C15H20N2O2/c18-8-4-2-1-3-5-13-9-15(11-16-10-13)19-12-14-6-7-17-14/h9-11,14,17-18H,1-2,4,6-8,12H2/t14-/m0/s1",C1CN[C@@H]1COC2=CN=CC(=C2)C#CCCCCO,WONBUILDJNKYCB-AWEZNQCLSA-N,9,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
11987894,"(2R,3R,4S,5R,13R,14R,15R,16R)-24-Amino-8,10-dihydroxy-8,10-dioxo-7,9,11,25,26-pentaoxa-17,19,22-triaza-1-azonia-8lambda5,10lambda5-diphosphapentacyclo[18.3.1.12,5.113,16.017,21]hexacosa-1(24),18,20,22-tetraene-3,4,14,15-tetrol",542.31,C15H22N5O13P2,"InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27,28)/p+1/t5-,6-,8-,9+,10-,11-,14-,15-/m1/s1",C1[C@@H]2[C@@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C[N+](=C4N)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O,RSEFDAKYCYLNIE-QBPNNELESA-O,2,-5.7,NA,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,NA,NA,NA,NA,1,1
11990352,Di-p-chlorobenzyl Azodicarboxylate(DCAD),367.2,C16H12Cl2N2O4,"InChI=1S/C16H12Cl2N2O4/c17-13-5-1-11(2-6-13)9-23-15(21)19-20-16(22)24-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2/b20-19+",C1=CC(=CC=C1COC(=O)/N=N/C(=O)OCC2=CC=C(C=C2)Cl)Cl,UIFGGABIJBWRMG-FMQUCBEESA-N,4,5.2,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
11993702,Setmelanotide,1117.3,C49H68N18O9S2,"InChI=1S/C49H68N18O9S2/c1-26-41(70)63-37(20-30-22-55-25-59-30)46(75)64-35(18-28-10-4-3-5-11-28)44(73)62-34(15-9-17-57-49(53)54)43(72)65-36(19-29-21-58-32-13-7-6-12-31(29)32)45(74)66-38(40(50)69)23-77-78-24-39(47(76)60-26)67-42(71)33(61-27(2)68)14-8-16-56-48(51)52/h3-7,10-13,21-22,25-26,33-39,58H,8-9,14-20,23-24H2,1-2H3,(H2,50,69)(H,55,59)(H,60,76)(H,61,68)(H,62,73)(H,63,70)(H,64,75)(H,65,72)(H,66,74)(H,67,71)(H4,51,52,56)(H4,53,54,57)/t26-,33+,34+,35-,36+,37+,38+,39+/m1/s1",C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=CN=CN5,HDHDTKMUACZDAA-PHNIDTBTSA-N,11,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
11993871,(5-Phenylfuran-2-yl)methanamine,173.21,C11H11NO,"InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2",C1=CC=C(C=C1)C2=CC=C(O2)CN,HQHHWOJYOUTZHZ-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
11998180,"3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile",248.24,C14H8N4O,"InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H",C1=CC(=CC(=C1)C2=NC(=NO2)C3=CN=CC=C3)C#N,HGFXDSQLRSWUBO-UHFFFAOYSA-N,8,2.1,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
11998193,2-[Methyl-[3-[4-(4-methylbenzoyl)phenoxy]-3-phenylpropyl]amino]acetic acid,417.5,C26H27NO4,"InChI=1S/C26H27NO4/c1-19-8-10-21(11-9-19)26(30)22-12-14-23(15-13-22)31-24(20-6-4-3-5-7-20)16-17-27(2)18-25(28)29/h3-15,24H,16-18H2,1-2H3,(H,28,29)",CC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OC(CCN(C)CC(=O)O)C3=CC=CC=C3,HNBKNDFZJLEZLZ-UHFFFAOYSA-N,7,2.8,1,2,NA,NA,NA,NA,NA,NA,75,149,NA,NA,NA,NA,NA,NA,2,3
11998345,2-Chloro-N-[phenyl(piperidin-2-yl)methyl]-3-(trifluoromethyl)benzamide,396.8,C20H20ClF3N2O,"InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)",C1CCNC(C1)C(C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl,MEZRZVWPLXVLSO-UHFFFAOYSA-N,2,4.7,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
11998573,Heneicosapentaenoic acid,316.5,C21H32O2,"InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-15-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O,OQOCQFSPEWCSDO-JLNKQSITSA-N,5,6.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
12000158,Acerogenin A,298.4,C19H22O3,"InChI=1S/C19H22O3/c20-16-4-2-1-3-15-8-12-18(21)19(13-15)22-17-10-6-14(5-9-16)7-11-17/h6-8,10-13,16,20-21H,1-5,9H2/t16-/m1/s1",C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O)C=C3,JHRMYLCWJWLUQL-MRXNPFEDSA-N,5,4.4,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
12000240,Emricasan,569.5,C26H27F4N3O7,"InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C(=CC(=C1F)F)F)F)NC(=O)C(=O)NC2=CC=CC=C2C(C)(C)C,SCVHJVCATBPIHN-SJCJKPOMSA-N,11,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
12000791,Pyridine-2-sulfonamide,158.18,C5H6N2O2S,"InChI=1S/C5H6N2O2S/c6-10(8,9)5-3-1-2-4-7-5/h1-4H,(H2,6,8,9)",C1=CC=NC(=C1)S(=O)(=O)N,DWJMBQYORXLGAE-UHFFFAOYSA-N,7,-0.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
12000797,1-(1-Acetyl-piperidin-4-yl)-3-adamantan-1-yl-urea,319.4,C18H29N3O2,"InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)",CC(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3,HUDQLWBKJOMXSZ-UHFFFAOYSA-N,10,2.1,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,NA,NA,2,2
12004314,"Benzamide, N-[2-[4-(cyclopropylcarbonyl)-3-methyl-1-piperazinyl]-1-[[7-(1,1-dimethylethyl)-1H-indol-3-yl]methyl]-2-oxoethyl]-4-nitro-",559.7,C31H37N5O5,"InChI=1S/C31H37N5O5/c1-19-18-34(14-15-35(19)29(38)21-8-9-21)30(39)26(33-28(37)20-10-12-23(13-11-20)36(40)41)16-22-17-32-27-24(22)6-5-7-25(27)31(2,3)4/h5-7,10-13,17,19,21,26,32H,8-9,14-16,18H2,1-4H3,(H,33,37)",CC1CN(CCN1C(=O)C2CC2)C(=O)C(CC3=CNC4=C3C=CC=C4C(C)(C)C)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-],DNDVBYOVESXLDM-UHFFFAOYSA-N,2,4.5,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
12004512,Gedunin,482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1",CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C,YJXDGWUNRYLINJ-BHAPSIHVSA-N,10,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
12004528,Miquelianin,478.4,C21H18O13,"InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O,DUBCCGAQYVUYEU-UHFFFAOYSA-N,9,0.6,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
12004581,"Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12?,13?,14?,16+,17?/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O,IBFYXTRXDNAPMM-VZVOBWAWSA-N,6,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
12004622,Wogonoside,460.4,C22H20O11,"InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)",COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)OC4C(C(C(C(O4)C(=O)O)O)O)O,LNOHXHDWGCMVCO-UHFFFAOYSA-N,7,1.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,139,NA,NA,2,3
12010537,N-Hexadecanoyl-D-erythro-sphingosine,537.9,C34H67NO3,"InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33?/m0/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(/C=C/CCCCCCCCCCCCC)O,YDNKGFDKKRUKPY-DCQZBHRHSA-N,5,12.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
12011795,"(4S,5S)-5-Hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid",158.16,C6H10N2O3,"InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1",CC1=NC[C@@H]([C@H](N1)C(=O)O)O,KIIBBJKLKFTNQO-WHFBIAKZSA-N,7,-1.2,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
12015870,"(2E,4E,6E,8E)-10-[[(3R,4R,5S,6R)-5-Methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid",458.5,C26H34O7,"InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24+,25+,26+/m1/s1",CC(=CC[C@@H]1[C@@](O1)(C)[C@@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C,NGGMYCMLYOUNGM-FKSJYSFPSA-N,8,4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12015994,"Pentanamide, 2-ethyl-3-methyl-, (2S,3S)-",143.23,C8H17NO,"InChI=1S/C8H17NO/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H2,9,10)/t6-,7-/m0/s1",CC[C@H](C)[C@H](CC)C(=O)N,QRCJOCOSPZMDJY-BQBZGAKWSA-N,5,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
12016890,"3-(Dicyclobutylamino)-8-fluoro-3,4-dihydro-2H-1-benzopyran-5-carboxamide",318.4,C18H23FN2O2,"InChI=1S/C18H23FN2O2/c19-16-8-7-14(18(20)22)15-9-13(10-23-17(15)16)21(11-3-1-4-11)12-5-2-6-12/h7-8,11-13H,1-6,9-10H2,(H2,20,22)",C1CC(C1)N(C2CCC2)C3CC4=C(C=CC(=C4OC3)F)C(=O)N,MQTUXRKNJYPMCG-UHFFFAOYSA-N,4,2.8,5,2,NA,NA,NA,3,NA,NA,403,161,NA,NA,NA,242,NA,NA,3,10
12028131,4-Hydroxy,544.8,C36H52N2O2,"InChI=1S/C36H52N2O2/c1-33(2,3)27-18-24(19-28(31(27)39)34(4,5)6)22-38(37-26-16-14-13-15-17-26)23-25-20-29(35(7,8)9)32(40)30(21-25)36(10,11)12/h13-21,37,39-40H,22-23H2,1-12H3",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)NC3=CC=CC=C3,ROTFTTNUAVUTBE-UHFFFAOYSA-N,2,11.1,11,2,1,6,NA,7,1,NA,667,121,61,364,NA,424,61,NA,6,28
12041443,"2-[4,10-Bis(carboxymethyl)-7-[(2S,3R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid",450.5,C18H34N4O9,"InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15-/m0/s1",C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@@H](CO)[C@H](CO)O)CC(=O)O,JZNZSKXIEDHOBD-GJZGRUSLSA-N,0,-9.8,6,10,NA,NA,NA,5,NA,NA,375,626,NA,NA,NA,313,NA,NA,3,21
12049111,N-Monoacetylcystine,282.3,C8H14N2O5S2,"InChI=1S/C8H14N2O5S2/c1-4(11)10-6(8(14)15)3-17-16-2-5(9)7(12)13/h5-6H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-,6-/m0/s1",CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)O,ZLCOWUKVVFVVKA-WDSKDSINSA-N,6,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
12049326,Methoxyphenyl carbamate,167.16,C8H9NO3,"InChI=1S/C8H9NO3/c1-11-6-4-2-3-5-7(6)12-8(9)10/h2-5H,1H3,(H2,9,10)",COC1=CC=CC=C1OC(=O)N,GAIKMRZQIUTWPW-UHFFFAOYSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12049647,"(1S,2S,10R)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13-,14+,15+/m0/s1",C1CCN2C[C@@H]3CC([C@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-FGDMXMHKSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
12050675,Anthecotuloide,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-10(2)7-14(16)8-11(3)5-6-13-9-18-15(17)12(13)4/h5,7,13H,4,6,8-9H2,1-3H3/b11-5+/t13-/m1/s1",CC(=CC(=O)C/C(=C/C[C@@H]1COC(=O)C1=C)/C)C,WSKLYRKBPFVGEJ-HQIZRNBFSA-N,1,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12051589,"2-(3-Hydroxy-4-oxo-2,5-cyclohexadienylidene)-5,7-dihydroxy-2H-1-benzopyran-3,4-dione",300.22,C15H8O7,"InChI=1S/C15H8O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16,19,21H",C1=CC(=O)C(=O)C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O,NFHFWPLMCBCJII-UHFFFAOYSA-N,2,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
12052874,"2H-1-Benzopyran-7-ol, 2-(1,3-benzodioxol-5-yl)-3,4-dihydro-, (S)-",270.28,C16H14O4,"InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2",C1CC2=C(C=C(C=C2)O)OC1C3=CC4=C(C=C3)OCO4,DGOAORIWKTZFLK-UHFFFAOYSA-N,3,3.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
12057539,"[(1S,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate",289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14-,16?/m0/s1",CN1[C@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3,RKUNBYITZUJHSG-ADTLFGHVSA-N,9,1.8,3,NA,NA,1,2,5,3,NA,167,NA,NA,56,112,279,167,NA,5,14
12062423,2-(Diisopropylamino)-3-[(Z)-cyanomethylene]-1-oxa-2-boraspiro[4.5]decane,274.2,C16H27BN2O,"InChI=1S/C16H27BN2O/c1-13(2)19(14(3)4)17-15(8-11-18)12-16(20-17)9-6-5-7-10-16/h8,13-14H,5-7,9-10,12H2,1-4H3/b15-8+",B1(/C(=C/C#N)/CC2(O1)CCCCC2)N(C(C)C)C(C)C,LMSNTQINUFQXRD-OVCLIPMQSA-N,2,NULL,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
12070150,"(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[(3S,4Ar,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-GTSJJKSXSA-N,0,3.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
12070887,"(1S,2S,4S,7R,8S,11R)-6-Acetyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one",386.4,C20H22N2O6,"InChI=1S/C20H22N2O6/c1-9(23)16-15-11-8-28-18(17(15)24)20(7-13(11)21-16)12-5-4-10(26-2)6-14(12)22(27-3)19(20)25/h4-6,11,13,15,17-18,24H,7-8H2,1-3H3/t11-,13+,15-,17-,18-,20+/m1/s1",CC(=O)C1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC,XTCNHYCPNSGXRX-PXUXMEPPSA-N,2,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
12070888,"(1S,2S,4S,7R,8S,11R)-6-Ethyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one",372.4,C20H24N2O5,"InChI=1S/C20H24N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,14,16-18,23H,4,8-9H2,1-3H3/t11-,14+,16-,17-,18-,20+/m1/s1",CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC,VXQDOSKGLXGDFW-RQYAOBBUSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
12071783,Stephacidin B,891,C52H54N6O8,"InChI=1S/C52H54N6O8/c1-44(2)19-15-25-29(65-44)13-11-27-33-36-50-28-12-14-30-26(16-20-45(3,4)66-30)35(28)58(64)38(50)47(7,8)31-23-48-17-9-21-54(48)42(61)51(31,53-40(48)59)39(50)56-41(60)49-18-10-22-55(49)43(62)52(36,56)32(24-49)46(5,6)37(33)57(63)34(25)27/h11-16,19-20,31-32,36,39,63H,9-10,17-18,21-24H2,1-8H3,(H,53,59)/t31-,32-,36+,39-,48-,49-,50-,51+,52+/m0/s1",CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3[C@H]5[C@]67[C@H](C4(C)C)C[C@@]8(CCCN8C6=O)C(=O)N7[C@H]9[C@@]51C2=C(C3=C(C=C2)OC(C=C3)(C)C)[N+](=C1C([C@H]1[C@]92C(=O)N3CCC[C@]3(C1)C(=O)N2)(C)C)[O-])O)C,ZKJYVORSURCOMD-GGZSTHEQSA-N,3,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
12073158,"Madecassicside,(S)",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22?,23?,24+,26-,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(C[C@H](C5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)C2[C@H]1C)C)C(=O)O,PRAUVHZJPXOEIF-UQPQHHFRSA-N,6,4.4,2,1,NA,1,NA,4,NA,NA,152,76,NA,76,NA,304,NA,NA,4,8
12073949,"3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-propanoic acid",278.34,C16H22O4,"InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/t16-/m0/s1",CC1=C(C2=C(CC[C@@](O2)(C)CCC(=O)O)C(=C1O)C)C,AXODOWFEFKOVSH-INIZCTEOSA-N,3,3.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,81,NA,162,NA,NA,2,3
12082513,"(3R,4S,5S)-5-[(1R)-1,2-Dihydroxyethyl]oxolane-2,3,4-triol",180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1",C([C@H]([C@H]1[C@H]([C@H](C(O1)O)O)O)O)O,AVVWPBAENSWJCB-YIDFTEPTSA-N,4,-2.6,21,17,2,9,NA,31,6,1,959,776,91,411,NA,1416,274,46,7,87
12083275,Nepetidin,458.7,C30H50O3,"InChI=1S/C30H50O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19+,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@@H](C5(C)C)O)O)C)C)O)C,ZTOJWRKUTVFORP-AMZTXIEOSA-N,1,7.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12088189,"4H-1-Benzopyran-4-one, 2-[4-(diethylamino)phenyl]-3-hydroxy-",309.4,C19H19NO3,"InChI=1S/C19H19NO3/c1-3-20(4-2)14-11-9-13(10-12-14)19-18(22)17(21)15-7-5-6-8-16(15)23-19/h5-12,22H,3-4H2,1-2H3",CCN(CC)C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O,NTRKEYLXTPNPIY-UHFFFAOYSA-N,5,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
12093167,"2H-Pyrrol-2-one, 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-",351.8,C18H19ClFNO3,"InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3",CC(=O)C1=C(C(=O)N(C1C2CCCCC2)C3=C(C=C(C=C3)Cl)F)O,VQNLJXWZGVRLBA-UHFFFAOYSA-N,3,4.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
12093170,"2H-Pyrrol-2-one, 4-acetyl-1-(4-chloro-2-fluorophenyl)-5-cyclohexyl-1,5-dihydro-3-hydroxy-, (5R)-",351.8,C18H19ClFNO3,"InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m1/s1",CC(=O)C1=C(C(=O)N([C@@H]1C2CCCCC2)C3=C(C=C(C=C3)Cl)F)O,VQNLJXWZGVRLBA-MRXNPFEDSA-N,5,4.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
12096833,"(1R,13S,15R,18R)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol",301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17+/m0/s1",CO[C@@H]1C[C@H]2[C@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-GNCDUGFZSA-N,5,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
12097317,Pichtosin,196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10?,12-/m1/s1",CC(=O)OC1CC2CC[C@]1(C2(C)C)C,KGEKLUUHTZCSIP-RTYFJBAXSA-N,10,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
12112502,Boc-beta-Ala(1)-Aib(2)-beta-Ala(3)-OMe,359.42,C16H29N3O6,"InChI=1S/C16H29N3O6/c1-15(2,3)25-14(23)18-9-7-11(20)19-16(4,5)13(22)17-10-8-12(21)24-6/h7-10H2,1-6H3,(H,17,22)(H,18,23)(H,19,20)",CC(C)(C)OC(=O)NCCC(=O)NC(C)(C)C(=O)NCCC(=O)OC,MOEZIJLFTMPSOZ-UHFFFAOYSA-N,1,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12114698,Ugonin k,436.5,C26H28O6,"InChI=1S/C26H28O6/c1-14-6-5-9-26(2,3)17(14)11-16-22(31-4)13-23-24(25(16)30)20(29)12-21(32-23)15-7-8-18(27)19(28)10-15/h7-8,10,12-13,17,27-28,30H,1,5-6,9,11H2,2-4H3/t17-/m1/s1",CC1(CCCC(=C)[C@H]1CC2=C(C=C3C(=C2O)C(=O)C=C(O3)C4=CC(=C(C=C4)O)O)OC)C,ROCKAKPPZWGROR-QGZVFWFLSA-N,5,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
12115164,"(5Z)-5-[(3,5-Ditert-butyl-4-hydroxyphenyl)methylidene]-3-[2-(1H-indol-3-yl)ethyl]-1,3-thiazolidine-2,4-dione",476.6,C28H32N2O3S,"InChI=1S/C28H32N2O3S/c1-27(2,3)20-13-17(14-21(24(20)31)28(4,5)6)15-23-25(32)30(26(33)34-23)12-11-18-16-29-22-10-8-7-9-19(18)22/h7-10,13-16,29,31H,11-12H2,1-6H3/b23-15-",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C\\2/C(=O)N(C(=O)S2)CCC3=CNC4=CC=CC=C43,MMAMXKAEHKSECU-HAHDFKILSA-N,1,7.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
12116844,"[1,2]Oxazinan-3-one",101.1,C4H7NO2,"InChI=1S/C4H7NO2/c6-4-2-1-3-7-5-4/h1-3H2,(H,5,6)",C1CC(=O)NOC1,SXCHDDWMFBETRA-UHFFFAOYSA-N,2,-0.3,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
12118082,Monascin,358.4,C21H26O5,"InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1",CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C,XXKNHBAFFJINCK-RVEJDSBJSA-N,7,3.2,4,NA,NA,1,NA,3,NA,NA,298,NA,NA,75,NA,224,NA,NA,3,8
12146484,"2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one",442.5,C25H30O7,"InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3",CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=C(C=C(C=C3)O)O,PFTQIVMILQKDQN-UHFFFAOYSA-N,5,4.5,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
12156652,Resorcinarene,889.1,C52H72O12,"InChI=1S/C52H72O12/c1-9-17-61-25-41-45(53)33-21-34(46(41)54)30(14-6)36-23-38(50(58)43(48(36)56)27-63-19-11-3)32(16-8)40-24-39(51(59)44(52(40)60)28-64-20-12-4)31(15-7)37-22-35(29(33)13-5)47(55)42(49(37)57)26-62-18-10-2/h21-24,29-32,53-60H,9-20,25-28H2,1-8H3",CCCOCC1=C(C2=CC(=C1O)C(C3=CC(=C(C(=C3O)COCCC)O)C(C4=C(C(=C(C(=C4)C(C5=C(C(=C(C(=C5)C2CC)O)COCCC)O)CC)O)COCCC)O)CC)CC)O,FTAONWMEYWDFTM-UHFFFAOYSA-N,3,10.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
12170968,2-Phenylacrylamide,147.17,C9H9NO,"InChI=1S/C9H9NO/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H2,10,11)",C=C(C1=CC=CC=C1)C(=O)N,IMOLAGKJZFODRK-UHFFFAOYSA-N,2,1.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,1,1
12184036,"2-(3,4-Dihydroxyphenyl)ethyl butanoate",224.25,C12H16O4,"InChI=1S/C12H16O4/c1-2-3-12(15)16-7-6-9-4-5-10(13)11(14)8-9/h4-5,8,13-14H,2-3,6-7H2,1H3",CCCC(=O)OCCC1=CC(=C(C=C1)O)O,FWSMIAYDVSAALB-UHFFFAOYSA-N,5,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
12193680,18a-Glycyrrhetinic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-NFYGSHHYSA-N,9,6.4,7,1,NA,3,NA,4,NA,NA,410,59,NA,176,NA,234,NA,NA,4,15
12200777,4-Oxo-4H-1-benzopyran-3-carboxamide,189.17,C10H7NO3,"InChI=1S/C10H7NO3/c11-10(13)7-5-14-8-4-2-1-3-6(8)9(7)12/h1-5H,(H2,11,13)",C1=CC=C2C(=C1)C(=O)C(=CO2)C(=O)N,RZILYYDHUKAJKU-UHFFFAOYSA-N,3,1.2,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
12204936,1-Methyl-3-phenylpyrrole,157.21,C11H11N,"InChI=1S/C11H11N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-9H,1H3",CN1C=CC(=C1)C2=CC=CC=C2,RIAJNRHROUYNKE-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,1,2,NA,NA,NA,NA,NA,NA,96,191,NA,2,3
12210217,"Furo[3,2-b]pyridine",119.12,C7H5NO,InChI=1S/C7H5NO/c1-2-7-6(8-4-1)3-5-9-7/h1-5H,C1=CC2=C(C=CO2)N=C1,YRTCKZIKGWZNCU-UHFFFAOYSA-N,5,1.3,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
12210218,"Thieno[3,2-b]pyridine",135.19,C7H5NS,InChI=1S/C7H5NS/c1-2-7-6(8-4-1)3-5-9-7/h1-5H,C1=CC2=C(C=CS2)N=C1,DBDCNCCRPKTRSD-UHFFFAOYSA-N,5,2,4,NA,NA,NA,NA,2,NA,NA,226,NA,NA,NA,NA,113,NA,NA,2,6
12215995,5-Aminopyrimidine-2-carbonitrile,120.11,C5H4N4,"InChI=1S/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2",C1=C(C=NC(=N1)C#N)N,NOMODHWDBMCWFQ-UHFFFAOYSA-N,3,-0.4,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
12218619,Trimethylsilylpropionic acid,146.26,C6H14O2Si,"InChI=1S/C6H14O2Si/c1-5(6(7)8)9(2,3)4/h5H,1-4H3,(H,7,8)",CC(C(=O)O)[Si](C)(C)C,HRQDDZWMEGEOOO-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12235268,2-Bromo-1H-pyrrole,145.99,C4H4BrN,"InChI=1S/C4H4BrN/c5-4-2-1-3-6-4/h1-3,6H",C1=CNC(=C1)Br,SAQAERNKMHATDZ-UHFFFAOYSA-N,3,1.7,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
12243705,2-Methylnicotinamide,136.15,C7H8N2O,"InChI=1S/C7H8N2O/c1-5-6(7(8)10)3-2-4-9-5/h2-4H,1H3,(H2,8,10)",CC1=C(C=CC=N1)C(=O)N,JRYYVMDEUJQWRO-UHFFFAOYSA-N,6,0.1,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
12248889,Paprotrain,245.28,C16H11N3,"InChI=1S/C16H11N3/c17-9-13(8-12-4-3-7-18-10-12)15-11-19-16-6-2-1-5-14(15)16/h1-8,10-11,19H/b13-8+",C1=CC=C2C(=C1)C(=CN2)/C(=C/C3=CN=CC=C3)/C#N,YMYYQRZCCKBFBE-MDWZMJQESA-N,7,2.8,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
12259682,"(2R,6R,11R)-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(3-methyl-2-buten-1-yl)-2,6-methano-3-benzazocin-8-ol",285.4,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19-/m0/s1",C[C@H]1[C@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O,VOKSWYLNZZRQPF-KYNGSXCRSA-N,4,3.3,7,2,NA,1,NA,13,NA,NA,472,135,NA,67,NA,877,NA,NA,4,23
12259685,(+)-Pentazocine,285.4,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1",C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O,VOKSWYLNZZRQPF-CCKFTAQKSA-N,9,3.3,7,3,NA,1,NA,14,1,NA,468,201,NA,67,NA,937,67,NA,5,26
12266141,Anthyridine,181.19,C11H7N3,InChI=1S/C11H7N3/c1-3-8-7-9-4-2-6-13-11(9)14-10(8)12-5-1/h1-7H,C1=CC2=CC3=C(N=CC=C3)N=C2N=C1,XZXIBQVLWYWBKW-UHFFFAOYSA-N,3,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
12271825,"Pyrrolidine-2,3-dione",99.09,C4H5NO2,"InChI=1S/C4H5NO2/c6-3-1-2-5-4(3)7/h1-2H2,(H,5,7)",C1CNC(=O)C1=O,QFYXSLAAXZTRLG-UHFFFAOYSA-N,2,-0.9,2,NA,NA,NA,NA,1,NA,NA,168,NA,NA,NA,NA,84,NA,NA,2,3
12272373,"1,2,3,5,6,10b-Hexahydropyrrolo[2,1-a]isoquinoline",173.25,C12H15N,"InChI=1S/C12H15N/c1-2-5-11-10(4-1)7-9-13-8-3-6-12(11)13/h1-2,4-5,12H,3,6-9H2",C1CC2C3=CC=CC=C3CCN2C1,UFFWABKYFLFHDG-UHFFFAOYSA-N,5,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12274424,"Benzo[1,2-b:3,4-b']difuran",158.15,C10H6O2,InChI=1S/C10H6O2/c1-2-9-8(4-6-11-9)10-7(1)3-5-12-10/h1-6H,C1=CC2=C(C=CO2)C3=C1C=CO3,WFHVNZAOVUPMPC-UHFFFAOYSA-N,3,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12275087,"5,6-Dihydropyrimido[4,5-f]quinazoline",184.2,C10H8N4,"InChI=1S/C10H8N4/c1-2-9-8(4-12-5-13-9)10-7(1)3-11-6-14-10/h3-6H,1-2H2",C1CC2=NC=NC=C2C3=NC=NC=C31,BYCMLNRIQZXUBN-UHFFFAOYSA-N,1,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12281060,"3H-1,2-Benzodiazepine",144.17,C9H8N2,"InChI=1S/C9H8N2/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-6H,7H2",C1C=CC2=CC=CC=C2N=N1,GMSQLQURORXIQR-UHFFFAOYSA-N,3,2.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,1,1
12285863,beta-D-Galp,180.16,C6H12O6,"InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4?,5-,6-/m1/s1",C([C@@H]1[C@@H](C([C@H]([C@@H](O1)O)O)O)O)O,WQZGKKKJIJFFOK-WLLFSWDISA-N,3,-2.6,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
12288038,Octahydro-1H-quinolizin-1-one,153.22,C9H15NO,"InChI=1S/C9H15NO/c11-9-5-3-7-10-6-2-1-4-8(9)10/h8H,1-7H2",C1CCN2CCCC(=O)C2C1,PZYWKHHNKKNNFN-UHFFFAOYSA-N,3,1.1,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
12295530,8-Phenylxanthine,228.21,C11H8N4O2,"InChI=1S/C11H8N4O2/c16-10-7-9(14-11(17)15-10)13-8(12-7)6-4-2-1-3-5-6/h1-5H,(H3,12,13,14,15,16,17)",C1=CC=C(C=C1)C2=NC3=C(N2)C(=O)NC(=O)N3,ACCCXSZCOGNLFL-UHFFFAOYSA-N,7,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
12299660,1-Butanimine,71.12,C4H9N,"InChI=1S/C4H9N/c1-2-3-4-5/h4-5H,2-3H2,1H3",CCCC=N,UOFFEDRAIFYOBS-UHFFFAOYSA-N,3,0.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
12300006,"Betrachotoxinin A, 20-alpha-(2,4-dimethyl-1H-pyrrole-3-carboxylate)",538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3",CC1=CNC(=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-UHFFFAOYSA-N,7,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
12300053,"(1R,14S)-20,21,25-Trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol",608.7,C37H40N2O6,"InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1",CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC,DFOCUWZXJBAUSQ-WDYNHAJCSA-N,4,6.1,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
12300142,Bisabolangelone,248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/b13-6-/t12-,14+,15-/m1/s1",CC1=CC(=O)[C@H]2[C@@H](C1)O/C(=C\\C=C(C)C)/[C@@]2(C)O,GNWNPLBSEQDDQV-FRPWFYLFSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
12302103,"Methyl (1R,2S,3R,6R,8R,13S,14R,15R,16R,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate",520.5,C26H32O11,"InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21+,24-,25+,26-/m0/s1",CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O,ZZZYHIMVKOHVIH-DIQFEZJFSA-N,3,0.9,1,NA,NA,3,NA,4,NA,NA,68,NA,NA,204,NA,272,NA,NA,3,8
12302104,Brustaol,520.5,C26H32O11,"InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1",CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O,ZZZYHIMVKOHVIH-MWFXHRFLSA-N,7,0.9,1,NA,NA,3,NA,4,NA,NA,68,NA,NA,204,NA,272,NA,NA,3,8
12302149,Buphanisine,285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-19-12-2-3-17-4-5-18(16(17)7-12)9-11-6-14-15(8-13(11)17)21-10-20-14/h2-3,6,8,12,16H,4-5,7,9-10H2,1H3/t12-,16+,17+/m0/s1",CO[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)C=C1,HATSAIPBKRRCME-JCURWCKSSA-N,3,2.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
12302239,Calamendiol,238.37,C15H26O2,"InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3",CC(C)C1CCC(C2C1(CC(=C)CC2)O)(C)O,AHNGXHRYFGQWSL-UHFFFAOYSA-N,5,2.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12302249,Pelargonidin 3-O-galactoside,433.4,C21H21O10,"InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1",C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O,ABVCUBUIXWJYSE-UHFFFAOYSA-O,4,NULL,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
12302281,Dihydropriverogenin A,474.7,C30H50O4,"InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)16-24(34)30(19,17-31)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,27-,28+,29+,30+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)C)O,CTNHZEZBBGIUJB-HRQAAHFGSA-N,6,5.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12302371,Xysmalogenin,372.5,C23H32O4,"InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h3,11,16-19,24,26H,4-10,12-13H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1",C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O,ZICGJBPBLVXOBM-MITUEXOSSA-N,5,2.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12302404,Canthine,206.24,C14H10N2,"InChI=1S/C14H10N2/c1-2-6-13-10(4-1)11-7-8-15-12-5-3-9-16(13)14(11)12/h1-8H,9H2",C1C=CC2=NC=CC3=C2N1C4=CC=CC=C34,VYQRBKCKQCRYEE-UHFFFAOYSA-N,4,2.8,1,2,NA,NA,NA,1,NA,NA,86,172,NA,NA,NA,86,NA,NA,3,4
12302513,Castalagin,934.6,C41H26O26,"InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35+,36+/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,UDYKDZHZAKSYCO-JLQXGYSZSA-N,6,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
12302673,CID 12302673,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m0/s1",C([C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-GXGLMDGZSA-N,8,-4.7,19,NA,1,1,NA,13,1,NA,962,NA,51,51,NA,658,51,NA,5,35
12302745,"N-[(1R,2R,3E)-2-Hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide",341.5,C20H39NO3,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@@H](CO)NC(=O)C)O,BLTCBVOJNNKFKC-KTEGJIGUSA-N,6,5.5,9,NA,NA,15,NA,24,1,NA,567,NA,NA,945,NA,1512,63,NA,4,49
12302757,24-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1",C[C@H](CCC(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,IOWMKBFJCNLRTC-GHMQSXNDSA-N,4,7,30,5,2,4,NA,20,NA,NA,2191,365,146,292,NA,1461,NA,NA,5,61
12302887,2-Cyclopentene-1-tridecanoic acid,280.4,C18H32O2,"InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/t17-/m0/s1",C1C[C@H](C=C1)CCCCCCCCCCCCC(=O)O,XMVQWNRDPAAMJB-KRWDZBQOSA-N,5,7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
12303017,"(2R,3R,6R)-1,3,4,7,8,9,10,10-Octachlorotricyclo[5.2.1.02,6]dec-8-ene",409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3?,4-,5+,8?,9?/m1/s1",C1[C@@H]2[C@H]([C@H](C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-ZONHQSQPSA-N,3,4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
12303035,alpha-Chlordane,409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-IDTQJTQFSA-N,8,4.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
12303038,cis-Chlordane,409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8+,9-/m0/s1",C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-IQEDOFJGSA-N,10,4.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
12303203,"(3R,4S,5S,6R)-2-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",449.4,C21H21O11,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21?/m1/s1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O,RKWHWFONKJEUEF-AVPDHNOJSA-O,2,NULL,4,1,NA,2,NA,6,NA,NA,273,68,NA,136,NA,409,NA,NA,4,13
12303662,Phytosterols,414.7,C29H50O,"InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26?,27+,28+,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C,KZJWDPNRJALLNS-ICLVQLPZSA-N,9,9.3,21,2,2,5,NA,30,NA,NA,1156,110,110,275,NA,1651,NA,NA,5,60
12303703,Cnicin,378.4,C20H26O7,"InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15?,16-,17+,18+/m0/s1",C/C/1=C\\CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)/CO,ZTDFZLVUIVPZDU-VANIYDICSA-N,7,0.2,5,NA,NA,NA,NA,2,NA,NA,376,NA,NA,NA,NA,151,NA,NA,2,7
12303783,D-Paratose,148.16,C6H12O4,"InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6?/m1/s1",C[C@@H]1[C@H](C[C@H](C(O1)O)O)O,KYPWIZMAJMNPMJ-IANNHFEVSA-N,5,-1.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
12303809,Communic Acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+",C/C(=C\\CC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)/C=C,YGBZFOQXPOGACY-RIYZIHGNSA-N,7,5.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
12303831,Conessimine,342.6,C23H38N2,"InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(25(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-24-15/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1",C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1,PHYSDIZFXRPRAH-ALCLCTQTSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12304036,Corycavamine,367.4,C21H21NO5,"InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1",C[C@@H]1C2=C(CN(CCC3=CC4=C(C=C3C1=O)OCO4)C)C5=C(C=C2)OCO5,WOLWLEQYUFDNTA-GFCCVEGCSA-N,4,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12304057,"Methyl (Z)-2-(3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl)-3-methoxyprop-2-enoate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-",CO/C=C(/C1CC2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)\\C(=O)OC,TZUGIFAYWNNSAO-AQTBWJFISA-N,2,3.2,2,3,NA,2,NA,NA,NA,NA,167,251,NA,167,NA,NA,NA,NA,3,7
12304085,"Methyl (Z)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate",384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15-,19-,22-/m0/s1",CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-HLKYYGKDSA-N,5,2.3,14,3,NA,6,NA,8,NA,NA,997,214,NA,427,NA,569,NA,NA,4,31
12304093,Apigenin-7-O-glucoside,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,KMOUJOKENFFTPU-MKJMBMEGSA-N,5,-0.1,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
12304095,7-(alpha-D-Glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21+/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,KMOUJOKENFFTPU-RQXATKFSSA-N,4,-0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
12304109,"(3As,6E,10E,11aS)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one",232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m0/s1",C/C/1=C\\CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C,HRYLQFBHBWLLLL-NNHLIDDTSA-N,5,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
12304165,"Ecdysterone,(S)",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17+,19-,20+,21+,22-,24-,25-,26-,27-/m1/s1",C[C@]12CC[C@@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-WDHDNHLZSA-N,7,0.5,2,1,NA,1,NA,4,NA,NA,144,72,NA,72,NA,287,NA,NA,4,8
12304323,Hirsutrin,464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-DHALZPNHSA-N,8,0.4,10,1,2,8,NA,11,NA,NA,625,62,125,500,NA,687,NA,NA,5,32
12304409,Neogitogenin,432.6,C27H44O4,"InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1,FWCXELAAYFYCSR-HJXRQQMRSA-N,4,5.5,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
12304470,Isoshyobunone,220.35,C15H24O,"InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3",CC(C)C1CCC(C(=C(C)C)C1=O)(C)C=C,YMIHAYABXZORPU-UHFFFAOYSA-N,4,4.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
12304501,Isoxazoline,71.08,C3H5NO,"InChI=1S/C3H5NO/c1-2-4-5-3-1/h2H,1,3H2",C1CON=C1,WEQPBCSPRXFQQS-UHFFFAOYSA-N,4,-0.2,3,NA,NA,NA,NA,2,NA,NA,204,NA,NA,NA,NA,136,NA,NA,2,5
12304570,"Cyclohexene, 1-methyl-5-(1-methylethenyl)-, (R)-",136.23,C10H16,"InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m1/s1",CC1=CCC[C@H](C1)C(=C)C,JWQKMEKSFPNAIB-SNVBAGLBSA-N,5,3.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
12304574,Isotalatizidine,407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,17+,18+,19+,20?,21+,22+,23-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@H]4[C@H]5[C@H]6O)OC)O)O)COC,RBSZCNOWHDHRFZ-ICBMBHMZSA-N,4,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
12304612,(+)-alpha-Thujone,152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m0/s1",C[C@H]1[C@@H]2C[C@@]2(CC1=O)C(C)C,USMNOWBWPHYOEA-OYNCUSHFSA-N,6,2.3,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,NA,NA,NA,NA,NA,1,2
12304613,alpha-Thujone,152.23,C10H16O,"InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10+/m1/s1",C[C@@H]1[C@@H]2C[C@]2(CC1=O)C(C)C,USMNOWBWPHYOEA-WEDXCCLWSA-N,3,2.3,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,NA,NA,NA,NA,NA,1,2
12304980,"(1Ar,4R,4aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol",222.37,C15H26O,"InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,15+/m0/s1",C[C@H]1CC[C@@H]2[C@@H]1[C@@H]3[C@H](C3(C)C)CC[C@@]2(C)O,AYXPYQRXGNDJFU-VUZIRADBSA-N,4,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
12304985,(-)-Globulol,222.37,C15H26O,"InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1",C[C@@H]1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O,AYXPYQRXGNDJFU-QTPLKFIXSA-N,5,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
12305133,"2-[(1S,14R,23S,28S,31S,34S)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid",846.9,C37H50N8O13S,"InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17?,21-,22-,23-,24?,25-,26-,27?,37?/m0/s1",C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5CC(CC5C(=O)N1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)O)O,KUBDTFZQCYLLGC-MXTOGUIFSA-N,3,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
12305144,"3,10-Dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol",342.4,C20H24NO4,"InChI=1S/C20H23NO4/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23)/p+1",C[N+]12CCC3=CC(=C(C=C3C1CC4=CC(=C(C=C4C2)OC)O)O)OC,RBBVPNQTBKHOEQ-UHFFFAOYSA-O,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
12305183,Aborenone,424.7,C30H48O,"InChI=1S/C30H48O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-24H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,27+,28-,29-,30+/m0/s1",CC(C)[C@@H]1CC[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C,AVHGSHJBWASVAK-TUGTUXFRSA-N,3,8.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12305415,CID 12305415,578.5,C27H30O14,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3",CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,PUPKKEQDLNREIM-UHFFFAOYSA-N,3,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
12305416,"5-Hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one",578.5,C27H30O14,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26?,27?/m0/s1",C[C@H]1[C@@H]([C@@H]([C@H](C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4[C@@H]([C@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,PUPKKEQDLNREIM-YUAAAKSRSA-N,4,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
12305419,"5-Hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one",578.5,C27H30O14,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,PUPKKEQDLNREIM-RPSBXBBBSA-N,5,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
12305449,Kanjone,292.3,C18H12O4,"InChI=1S/C18H12O4/c1-20-16-9-13-14(19)10-15(11-5-3-2-4-6-11)22-17(13)12-7-8-21-18(12)16/h2-10H,1H3",COC1=C2C(=C3C(=C1)C(=O)C=C(O3)C4=CC=CC=C4)C=CO2,OVAZJVLXWGEKHQ-UHFFFAOYSA-N,4,3.6,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
12305522,11-Deoxo-18alpha-glycyrrhetinic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23+,26-,27+,28+,29-,30-/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,JZFSMVXQUWRSIW-OSXUVPCZSA-N,0,7.5,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
12305761,Barbaloin,418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-OSYMLPPYSA-N,10,-0.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,206,NA,NA,1,3
12305763,"(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17+,19+,20+,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-GCLVLASRSA-N,5,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,1,2
12305818,"(2R,3R,4R,5R,6S)-3,4,5,6-Tetrahydroxyoxane-2-carboxylic acid",194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4-,6+/m1/s1",[C@H]1([C@H]([C@@H](O[C@@H]([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-JEYAIUFBSA-N,1,-2.3,4,NA,NA,3,NA,4,NA,NA,212,NA,NA,159,NA,212,NA,NA,3,11
12305976,Isopimarane,276.5,C20H36,"InChI=1S/C20H36/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h15-17H,6-14H2,1-5H3/t15-,16-,17-,19-,20+/m0/s1",CC[C@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C,GZHFBZCDMVGRTI-VDWQKOAOSA-N,4,8.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
12306084,"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",924.1,C47H73NO17,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41?,42+,43+,44-,46-,47+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H](C([C@@H]([C@H](O3)C)O)N)O,APKFDSVGJQXUKY-FLQUCXIPSA-N,7,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
12306723,Apetalactone,458.7,C30H50O3,"InChI=1S/C30H50O3/c1-20-26(4)11-10-22-27(5,21(26)8-9-24(32)33-20)13-14-29(7)23-18-25(2,3)12-16-30(23,19-31)17-15-28(22,29)6/h20-23,31H,8-19H2,1-7H3/t20-,21-,22+,23+,26-,27+,28-,29+,30-/m1/s1",C[C@@H]1[C@]2(CC[C@H]3[C@]([C@@H]2CCC(=O)O1)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)C)C,BWYZTOBVTZACSG-QOAFEPIISA-N,1,8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12306750,"(1S,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one",248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13+,14-/m0/s1",C1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4,YQMWQSMYVPLYDI-FQUUOJAGSA-N,4,1.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
12306778,Anahygrine,224.34,C13H24N2O,"InChI=1S/C13H24N2O/c1-15-8-4-6-12(15)10-13(16)9-11-5-2-3-7-14-11/h11-12,14H,2-10H2,1H3",CN1CCCC1CC(=O)CC2CCCCN2,FONWOVFPQFNSTJ-UHFFFAOYSA-N,2,0.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
12308663,"(6Ar)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol",267.32,C17H17NO2,"InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3",COC1=C(C=C2CCNC3C2=C1C4=CC=CC=C4C3)O,NBDNEUOVIJYCGZ-UHFFFAOYSA-N,4,2.6,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
12308714,Azadiradione,450.6,C28H34O5,"InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1",CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C,KWAMDQVQFVBEAU-HMWIRDDCSA-N,7,4.8,2,1,2,NA,NA,2,NA,NA,166,83,166,NA,NA,166,NA,NA,4,7
12308820,"2,2,4,4,6,6-Hexadeuterio-1,3,5-trinitro-1,3,5-triazinane",228.15,C3H6N6O6,"InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2/i1D2,2D2,3D2",[2H]C1(N(C(N(C(N1[N+](=O)[O-])([2H])[2H])[N+](=O)[O-])([2H])[2H])[N+](=O)[O-])[2H],XTFIVUDBNACUBN-NMFSSPJFSA-N,0,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
12308826,"(3'S)-4-Methyl-3'-phenylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione",294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17?/m0/s1",CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@@H](O3)C4=CC=CC=C4,APLKWZASYUZSBL-MBIQTGHCSA-N,4,1.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
12309001,"6',7'-Dihydro-6'-hydroxyrotenone",412.4,C23H24O7,"InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3",CC(C)(C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC)O,UJRXJHPYROZVGI-UHFFFAOYSA-N,5,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
12309055,beta-Sitosterol-beta-D-glucoside,576.8,C35H60O6,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34-,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@H]2CC=C4[C@]3(CC[C@@H](C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C,NPJICTMALKLTFW-BITMJKDVSA-N,2,7.7,NA,2,NA,1,NA,3,2,NA,NA,165,NA,82,NA,247,165,NA,4,8
12309272,"(3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one",304.25,C15H12O7,"InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1",C1=CC(=C(C=C1C2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,CXQWRCVTCMQVQX-MLCCFXAWSA-N,6,1.5,2,1,NA,NA,NA,NA,NA,NA,140,70,NA,NA,NA,NA,NA,NA,2,3
12309339,"[[(2R,3S,4S,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",665.4,C21H29N7O14P2,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,20-,21-/m1/s1",C1C=CN(C=C1C(=O)N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,BOPGDPNILDQYTO-WUNZRTNBSA-N,2,-5.7,2,NA,NA,1,NA,1,NA,NA,141,NA,NA,71,NA,71,NA,NA,3,4
12309347,"[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",665.4,C21H29N7O14P2,"InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13+,14+,15-,16-,20-,21-/m1/s1",C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,BOPGDPNILDQYTO-NDOGXIPWSA-N,2,-5.7,2,NA,NA,1,NA,1,NA,NA,141,NA,NA,71,NA,71,NA,NA,3,4
12309470,"(2S,3R)-Astilbin; NSC 245342",434.4,C21H22O10,"InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3",CC1C(C(C(C(O1)OC2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O,VQUPQWGKORWZII-UHFFFAOYSA-N,4,0.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
12309557,"(1S,11R,13S,15S)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol",317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15?,16-,17+/m1/s1",CO[C@H]1C[C@H]2[C@@]3(C=C1)C(CN2[C@@H](C4=CC5=C(C=C34)OCO5)O)O,ZSTPNQLNQBRLQF-FUDWZALNSA-N,4,0.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
12309637,"4-[(3R,3Ar,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol",358.4,C20H22O6,"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1",COC1=C(C=CC(=C1)[C@H]2[C@H]3CO[C@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O,HGXBRUKMWQGOIE-FEBSWUBLSA-N,6,2.3,2,1,NA,NA,NA,3,NA,NA,139,70,NA,NA,NA,209,NA,NA,3,6
12309986,"[(1S,2R,3S,7R,9R,10R,11S,12R)-3,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate",354.4,C17H22O8,"InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17-/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)CO,XGCUCFKWVIWWNW-UWKSZNKUSA-N,10,-1.1,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
12310042,"[(1S,2R,4S,7R,8S,11R,12S,17R,19R)-7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate",482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21-,22-,25+,26+,27+,28-/m1/s1",CC(=O)O[C@@H]1C[C@@H]2[C@@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@@H]([C@@]5(CC3)C)C6=COC=C6)C)C,YJXDGWUNRYLINJ-SLGMSFIRSA-N,4,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
12310250,Erythro-Guaiacylglycerol,214.21,C10H14O5,"InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m1/s1",COC1=C(C=CC(=C1)[C@@H]([C@@H](CO)O)O)O,LSKFUSLVUZISST-SCZZXKLOSA-N,2,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
12310288,Glycoursodeoxycholic acid,449.6,C26H43NO5,"InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1",C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,GHCZAUBVMUEKKP-XROMFQGDSA-N,10,4.3,NA,NA,1,NA,NA,4,NA,NA,NA,NA,71,NA,NA,285,NA,NA,2,5
12310713,"(4R)-4-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-YKDYRQSKSA-N,4,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
12310726,"[(1S,4R,5R,8R,9R,10R,13S,16R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19?,20-,21?,22+,23+,24?,25-,26?,27-,28?,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@]5(CC[C@H]([C@@]4([C@@H]3N(C5)C)C6C1[C@H]([C@](C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)OC)COC)OC,FIDOCHXHMJHKRW-OULFJTEQSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
12310749,"(1S,3Z,4S)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20-,21-,22+,25-,26+,27-,28+/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C/C=C/2\\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,ILYCWAKSDCYMBB-AQSBEPBVSA-N,10,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
12310830,Chlorogensaure,354.31,C16H18O9,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m0/s1",C1[C@@H]([C@@H]([C@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,CWVRJTMFETXNAD-KJOPMHRFSA-N,4,-0.4,4,NA,NA,NA,NA,NA,NA,NA,296,NA,NA,NA,NA,NA,NA,NA,1,4
12310898,Isoderricin A,322.4,C21H22O3,"InChI=1S/C21H22O3/c1-14(2)9-10-17-19(23-3)12-11-16-18(22)13-20(24-21(16)17)15-7-5-4-6-8-15/h4-9,11-12,20H,10,13H2,1-3H3",CC(=CCC1=C(C=CC2=C1OC(CC2=O)C3=CC=CC=C3)OC)C,VQBWFYNSXWMURP-UHFFFAOYSA-N,3,4.8,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
12310947,Aldrite,364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-",C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-SJJAEHHWSA-N,14,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
12311139,Luteolin-6-C-glucoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,ODBRNZZJSYPIDI-IAAKTDFRSA-N,3,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
12312590,Lythrancine II,495.6,C29H37NO6,"InChI=1S/C29H37NO6/c1-17(31)36-21-10-7-18-8-11-27(34-2)22(13-18)23-14-19(9-12-28(23)35-3)25-16-26(32)29(33)24-6-4-5-20(15-21)30(24)25/h8-9,11-14,20-21,24-26,29,32-33H,4-7,10,15-16H2,1-3H3/t20-,21+,24-,25+,26+,29-/m0/s1",CC(=O)O[C@@H]1CCC2=CC(=C(C=C2)OC)C3=C(C=CC(=C3)[C@H]4C[C@H]([C@H]([C@H]5N4[C@H](C1)CCC5)O)O)OC,PHZITYJHCYPBFZ-GYALGIFXSA-N,1,3.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
12312661,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aR,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31?,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H](C([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-IXEPXIPKSA-N,4,-1.2,5,1,NA,2,NA,7,1,NA,361,72,NA,144,NA,505,72,NA,5,16
12312977,"Methyl 3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate",406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3",CC1C2C(CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-UHFFFAOYSA-N,4,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
12313000,Munitagine,327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m1/s1",CN1[C@@H]2CC3=C([C@H]1CC4=CC(=C(C=C24)O)OC)C(=C(C=C3)OC)O,PLGXEPHZCXBYLP-ZIAGYGMSSA-N,1,2.6,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
12313073,alpha-NADPH,745.4,C21H30N7O17P3,"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1",C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,ACFIXJIJDZMPPO-OPDHFMQKSA-N,4,-6.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
12313135,"7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22?,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H](C([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-IXYYMIRISA-N,7,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
12313170,Neocarrabiose,324.28,C12H20O10,"InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11-,12-/m1/s1",C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O,JWMBOBQNPBCYER-TWZFJHAESA-N,6,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
12313185,"(1S,4S,5R,6S,8R,9S,13S,16S,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13?,14-,15-,16?,17+,18-,19-,20?,21?,22-,23+,24-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@@H]([C@@H](C23)OC)[C@]5(C[C@@H]([C@@H]6CC4C5[C@H]6O)OC)O)O)COC,XRARAKHBJHWUHW-ZFXANWIISA-N,4,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
12313193,"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",622.6,C29H34O15,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23?,24-,25+,26+,28-,29?/m0/s1",C[C@H]1[C@@H](C([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,DUXQKCCELUKXOE-QGHHYAJHSA-N,4,-0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
12313317,"(2S,3S,9S,10S)-9-Hydroxy-20-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one",345.3,C18H19NO6,"InChI=1S/C18H19NO6/c1-19-4-3-8-5-10(20)15-13(14(8)19)12-9(18(21)25-15)6-11-16(17(12)22-2)24-7-23-11/h5-6,10,13-15,20H,3-4,7H2,1-2H3/t10-,13-,14+,15+/m0/s1",CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=C(C5=C(C=C4C(=O)O3)OCO5)OC)O,IXBYFHYUXZLERW-BSLXNSKLSA-N,1,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12313416,"[(1R,2R,4S,7R,8S,11R,12R,13S,18R)-7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19+,21-,22-,25+,26-,27+,28-/m1/s1",CC(=O)O[C@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-MFPNAYRGSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
12313421,trans-Nonachlor,444.2,C10H5Cl9,"InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9-",[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,OCHOKXCPKDPNQU-FLVMBEMLSA-N,12,5.2,1,3,NA,1,NA,1,NA,NA,69,207,NA,69,NA,69,NA,NA,4,6
12313426,cis-Nonachlor,444.2,C10H5Cl9,"InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8-,9+",[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,OCHOKXCPKDPNQU-MSFPVELZSA-N,4,5.2,1,1,NA,NA,NA,NA,NA,NA,80,80,NA,NA,NA,NA,NA,NA,2,2
12313579,N-Nornuciferine,281.3,C18H19NO2,"InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3/t14-/m1/s1",COC1=C(C2=C3[C@@H](CC4=CC=CC=C42)NCCC3=C1)OC,QQKAHDMMPBQDAC-CQSZACIVSA-N,5,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
12313658,"(R)-N-((5-Chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-benzo(c)pyran-7-yl)carbonyl)-3-phenylalanine",403.8,C20H18ClNO6,"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10?,15-/m1/s1",CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)O)Cl,RWQKHEORZBHNRI-GENIYJEYSA-N,2,4.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,1,1
12313740,CID 12313740,430.4,C22H22O9,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22?/m1/s1",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,MGJLSBDCWOSMHL-JQQDRUSQSA-N,5,1,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
12313776,Oxazine,83.09,C4H5NO,InChI=1S/C4H5NO/c1-2-4-6-5-3-1/h1-5H,C1=CNOC=C1,BCHZICNRHXRCHY-UHFFFAOYSA-N,2,1.2,7,1,NA,1,NA,5,NA,NA,516,74,NA,74,NA,369,NA,NA,4,14
12313778,Oryzanol A,602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+",CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-GHRIWEEISA-N,9,12.1,4,1,NA,2,NA,10,1,NA,270,68,NA,135,NA,676,68,NA,5,18
12313906,"[(1S,2R,3R,5R,6S,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19+,20+,21-,22+,23+/m1/s1",C[C@]12C[C@]3([C@@H]4C[C@]1([C@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-IEPPILTRSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
12313911,"[(1R,2S,3R,5R,6S,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14+,15-,16-,18+,19-,20+,21+,22+,23+/m1/s1",C[C@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-VQGPJXFESA-N,5,-1,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
12314120,Peruvoside,548.7,C30H44O9,"InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O,PMTSPAGBAFCORP-HBUONDEYSA-N,11,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
12314368,Platycerine,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-21-14-7-11-5-6-16(23-2)20(22)19(11)15(21)8-12-9-17(24-3)18(25-4)10-13(12)14/h5-6,9-10,14-15,22H,7-8H2,1-4H3",CN1C2CC3=C(C1CC4=CC(=C(C=C24)OC)OC)C(=C(C=C3)OC)O,LRUYSFLNJRGVCZ-UHFFFAOYSA-N,1,2.9,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
12314399,Platicodigenin,520.7,C30H48O7,"InChI=1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20+,21+,22+,23-,26+,27+,28+,30+/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C,APTNOIWSCDBIAS-PCHRGASXSA-N,2,4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
12314426,"5,10,11-Trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)",CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C,KGGGRGBDMBZXKF-UHFFFAOYSA-N,3,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
12314427,Polygalacic acid,504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20+,21+,22+,23-,26-,27-,28+,29+,30+/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C,KGGGRGBDMBZXKF-PWFIOIGMSA-N,4,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
12314446,Tumulosic acid,486.7,C31H50O4,"InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1",CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O,XADJANKGURNTIA-YEXRKOARSA-N,3,6.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
12314983,Robinetinidol,290.27,C15H14O6,"InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15+/m0/s1",C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O,GMPPKSLKMRADRM-SWLSCSKDSA-N,5,0.4,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
12314995,6-O-(alpha-L-Rhamnopyranosyl)-D-glucopyranose,326.3,C12H22O10,"InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11?,12+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O,OVVGHDNPYGTYIT-ROUHPGRKSA-N,4,-4.2,5,1,NA,NA,NA,5,NA,NA,332,66,NA,NA,NA,332,NA,NA,3,11
12315005,Roburic acid,440.7,C30H48O2,"InChI=1S/C30H48O2/c1-19(2)22-12-16-30(8)24(28(22,6)15-13-25(31)32)10-9-23-26-21(4)20(3)11-14-27(26,5)17-18-29(23,30)7/h9,20-22,24,26H,1,10-18H2,2-8H3,(H,31,32)/t20-,21+,22+,24-,26+,27-,28+,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(=C)C)C)[C@@H]2[C@H]1C)C)C,RPPYCVULPFKBOG-CSHKLQQTSA-N,5,9.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12315196,"[(1R,2R,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate",596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23-,24-,25+,28-,29+,30+,32-,33+,34-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-CXJYOCRHSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
12315259,"2-Methyl-5-((1S,2S,4R)-2-methyl-3-methylenebicyclo[2.2.1]heptan-2-yl)pent-2-en-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13-,14+,15-/m1/s1",C/C(=C\\CC[C@]1([C@H]2CC[C@H](C2)C1=C)C)/CO,OJYKYCDSGQGTRJ-INLOORNJSA-N,8,4,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,NA,NA,NA,2,2
12315307,Saracodine,402.7,C26H46N2O,"InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20+,21-,22+,23-,24-,25-,26+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C,VPOYXIYUORUTSW-CVKOZZCDSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
12315350,Deacetylasperulosidic acid,390.34,C16H22O11,"InChI=1S/C16H22O11/c17-2-5-1-7(19)10-6(14(23)24)4-25-15(9(5)10)27-16-13(22)12(21)11(20)8(3-18)26-16/h1,4,7-13,15-22H,2-3H2,(H,23,24)/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1",C1=C([C@@H]2[C@H]([C@H]1O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO,ZVXWFPTVHBWJOU-YYFGDFGFSA-N,4,-3.8,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
12315492,beta-Sesquiphellandrene,204.35,C15H24,"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1",C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1,PHWISBHSBNDZDX-LSDHHAIUSA-N,7,5.4,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
12317746,"10,11-Dihydro-5-methyl-5H-dibenzo[a,d]cycloheptene",208.3,C16H16,"InChI=1S/C16H16/c1-12-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(12)14/h2-9,12H,10-11H2,1H3",CC1C2=CC=CC=C2CCC3=CC=CC=C13,BWJWATGFRSFNDZ-UHFFFAOYSA-N,2,4.5,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
12318765,"[1,2,4]Triazolo[1,5-c]pyrimidine",120.11,C5H4N4,InChI=1S/C5H4N4/c1-2-6-4-9-5(1)7-3-8-9/h1-4H,C1=CN=CN2C1=NC=N2,QLOWGDIISXJREF-UHFFFAOYSA-N,5,0.1,NA,NA,1,3,NA,1,NA,NA,NA,NA,87,260,NA,87,NA,NA,3,5
12328977,"3H-Naphtho[2,1-b]pyran",182.22,C13H10O,"InChI=1S/C13H10O/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-8H,9H2",C1C=CC2=C(O1)C=CC3=CC=CC=C32,VCMLCMCXCRBSQO-UHFFFAOYSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
12339648,Isochroman-4-one,148.16,C9H8O2,"InChI=1S/C9H8O2/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2",C1C2=CC=CC=C2C(=O)CO1,OYXTZAZUFUWSIR-UHFFFAOYSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12348626,N-Phenyl-2-aminothiazole,176.24,C9H8N2S,"InChI=1S/C9H8N2S/c1-2-4-8(5-3-1)11-9-10-6-7-12-9/h1-7H,(H,10,11)",C1=CC=C(C=C1)NC2=NC=CS2,OGVGQYZRJXSMGC-UHFFFAOYSA-N,2,2.8,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
12350897,1-Benzyl-2-chloropyridinium,204.67,C12H11ClN,"InChI=1S/C12H11ClN/c13-12-8-4-5-9-14(12)10-11-6-2-1-3-7-11/h1-9H,10H2/q+1",C1=CC=C(C=C1)C[N+]2=CC=CC=C2Cl,AMKSBLQQTYBPGX-UHFFFAOYSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
12358480,Hexadrin,380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11+",C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-GKRDHZSOSA-N,14,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
12358497,"(1R,2S,3S,6R,7R,8S,9R,11S)-3,4,5,6,13,13-Hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene",380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6+,7-,10+,11-",C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@@H]4[C@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-AUGFTSMQSA-N,11,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
12358639,"(4As,6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23?,27?,28-,29?,30+/m1/s1",C[C@@]12CC[C@]3(CCC(CC3C1=CCC4C2(CCC5C4(CCC(C5(C)C)O)C)C)(C)C)C(=O)O,MIJYXULNPSFWEK-VWMTUPGMSA-N,2,7.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
12358846,"1,4-Dicaffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23?,25?/m1/s1",C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,IYXQRCXQQWUFQV-RDJMKVHDSA-N,6,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
12358959,"(3S,3'S,5R,5'R,6S,6'R,9'Z)-5,6-Epoxy-6',7'-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3',5'-triol",600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19-,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C,PGYAYSRVSAJXTE-VFRGYANNSA-N,4,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
12358981,Melatonin-d4,236.3,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/i5D2,6D2",[2H]C([2H])(C1=CNC2=C1C=C(C=C2)OC)C([2H])([2H])NC(=O)C,DRLFMBDRBRZALE-NZLXMSDQSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12359061,"2-[(1S,2R,3S,4R,5R,6S)-3-(Diaminomethylideneamino)-4-[(2S,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,21+/m0/s1",C[C@H]1[C@@]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-ABOPGNSBSA-N,0,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
12359154,"3',5'-Cyclic dtmp",304.19,C10H13N2O7P,"InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6-,7+,8+/m0/s1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](O2)COP(=O)(O3)O,QSJFDOVQWZVUQG-XLPZGREQSA-N,5,-1.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,1,2
12359166,Rel-alpha-Vitamin E,430.7,C29H50O2,"InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21?,22?,29-/m1/s1",CC1=C(C2=C(CC[C@@](O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C,GVJHHUAWPYXKBD-UQIPPQJZSA-N,12,10.7,571,199,21,173,3,504,36,9,21122,7361,777,6400,111,18644,1332,333,8,1516
12360756,"3,4-Dihydroquinazolin-2(1H)-one",148.16,C8H8N2O,"InChI=1S/C8H8N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2,(H2,9,10,11)",C1C2=CC=CC=C2NC(=O)N1,CTOUNZIAEBIWAW-UHFFFAOYSA-N,5,0.9,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
12370465,(2-Phenylcyclopropyl)methanamine,147.22,C10H13N,"InChI=1S/C10H13N/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2",C1C(C1C2=CC=CC=C2)CN,ATTLDOZXPZCOGK-UHFFFAOYSA-N,2,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
12375583,"8-Chloro-2,3-dihydro-1H-carbazol-4(9H)-one",219.66,C12H10ClNO,"InChI=1S/C12H10ClNO/c13-8-4-1-3-7-11-9(14-12(7)8)5-2-6-10(11)15/h1,3-4,14H,2,5-6H2",C1CC2=C(C(=O)C1)C3=C(N2)C(=CC=C3)Cl,KGXKRVAEXSLXCJ-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
12396777,2-Pentadecyl-2-oxazoline,281.5,C18H35NO,"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19-16-17-20-18/h2-17H2,1H3",CCCCCCCCCCCCCCCC1=NCCO1,BJQFPPVYNUKSCM-UHFFFAOYSA-N,4,7.1,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,NA,NA,2,2
12413346,"Benzo[h][1,6]naphthyridine",180.2,C12H8N2,InChI=1S/C12H8N2/c1-2-6-11-10(5-1)12-9(8-14-11)4-3-7-13-12/h1-8H,C1=CC=C2C(=C1)C3=C(C=CC=N3)C=N2,DXWXJWBEPBDZMZ-UHFFFAOYSA-N,3,2.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
12417670,"2-(3,4,5-Trihydroxyphenyl)chromen-4-one",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-10-7-14(20-13-4-2-1-3-9(10)13)8-5-11(17)15(19)12(18)6-8/h1-7,17-19H",C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC(=C(C(=C3)O)O)O,YKIGTAPSUMVDNX-UHFFFAOYSA-N,3,2.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
12421092,"1H-Pyrido[3,2-c][1,2]diazepine",145.16,C8H7N3,"InChI=1S/C8H7N3/c1-4-8-7(9-5-1)3-2-6-10-11-8/h1-6,11H",C1=CC2=C(C=CC=NN2)N=C1,VCJCULBSFIZKLM-UHFFFAOYSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
12421453,Cyclopenta[c]quinoline,167.21,C12H9N,"InChI=1S/C12H9N/c1-2-7-12-11(5-1)10-6-3-4-9(10)8-13-12/h1-8,13H",C1=CC=C2C(=C1)C3=CC=CC3=CN2,AVTRHIASEDSPOZ-UHFFFAOYSA-N,2,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12433731,Tert-butyl 2-(phenylamino)acetate,207.27,C12H17NO2,"InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)9-13-10-7-5-4-6-8-10/h4-8,13H,9H2,1-3H3",CC(C)(C)OC(=O)CNC1=CC=CC=C1,MYBNTSLQHDGJFY-UHFFFAOYSA-N,2,1.9,3,NA,NA,NA,NA,3,NA,NA,222,NA,NA,NA,NA,222,NA,NA,2,6
12442762,Tenuigenin,537.1,C30H45ClO6,"InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27+,28+,29+,30-/m1/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C,CWHJIJJSDGEHNS-MYLFLSLOSA-N,6,5.1,9,3,1,6,NA,13,NA,NA,682,227,76,455,NA,986,NA,NA,5,32
12442788,CID 12442788,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3",COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-UHFFFAOYSA-N,5,0.8,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
12442789,"(1R,3S,6S,7S,10S)-3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13+,18-,20-,22-,23+,25+/m1/s1",COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@]4([C@@H]3C(=C[C@H]2C4=O)[C@H]5[C@@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-GBTBOVNGSA-N,4,0.8,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,NA,NA,NA,2,3
12442918,Sparsiflorine,283.32,C17H17NO3,"InChI=1S/C17H17NO3/c1-21-14-7-10-4-5-18-13-6-9-2-3-11(19)8-12(9)16(15(10)13)17(14)20/h2-3,7-8,13,18-20H,4-6H2,1H3/t13-/m0/s1",COC1=C(C2=C3[C@H](CC4=C2C=C(C=C4)O)NCCC3=C1)O,LTCVKUADFIKXMF-ZDUSSCGKSA-N,3,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12443148,Sumaresinol,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O,KLHSKTMVSOWVLD-WPDRYGPBSA-N,6,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
12443199,"(1S,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14+,15+,16-,17+,18-,19+,20-,21?,22-,23-,24+/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-LKECIKJNSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
12443316,"2-Hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid",680.8,C36H56O12,"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)CO)C(=O)O)C,DBJLNNAUDGIUAE-UHFFFAOYSA-N,3,2.2,10,3,NA,2,NA,5,NA,NA,783,235,NA,157,NA,391,NA,NA,4,20
12443379,Thalictricavine,353.4,C21H23NO4,"InChI=1S/C21H23NO4/c1-12-14-4-5-17(23-2)21(24-3)16(14)10-22-7-6-13-8-18-19(26-11-25-18)9-15(13)20(12)22/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3/t12-,20+/m0/s1",C[C@@H]1[C@@H]2C3=CC4=C(C=C3CCN2CC5=C1C=CC(=C5OC)OC)OCO4,LPKAAKHLNGEZJC-FKIZINRSSA-N,4,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12444286,Thiepine,110.18,C6H6S,InChI=1S/C6H6S/c1-2-4-6-7-5-3-1/h1-6H,C1=CC=CSC=C1,BISQTCXKVNCDDA-UHFFFAOYSA-N,4,2.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
12444363,Tropigline,223.31,C13H21NO2,"InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12?",C/C=C(\\C)/C(=O)OC1C[C@H]2CC[C@@H](C1)N2C,UVHGSMZRSVGWDJ-ZCFDAEMWSA-N,5,2.5,NA,NA,1,NA,NA,NA,1,NA,NA,NA,93,NA,NA,NA,93,NA,2,2
12444571,Ganoderic acid S,452.7,C30H44O3,"InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1",C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,AQUHIKXTCOSRFY-YAMUFALGSA-N,4,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
12444776,"7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one",594.5,C27H30O15,"InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,SHPPXMGVUDNKLV-UHFFFAOYSA-N,2,-0.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12444908,Voachalotin,366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18-,19-,22+/m0/s1",C/C=C\\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC,IWEYXWIPVZEVPT-VQVRLUHXSA-N,3,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
12457735,"3,4-Dihydro-1-styryl-6,7-dimethoxyisoquinoline",293.4,C19H19NO2,"InChI=1S/C19H19NO2/c1-21-18-12-15-10-11-20-17(16(15)13-19(18)22-2)9-8-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3/b9-8+",COC1=C(C=C2C(=C1)CCN=C2/C=C/C3=CC=CC=C3)OC,KNCCEEFRZQYSNI-CMDGGOBGSA-N,2,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
12478510,"2-(2,3-Dihydroxyphenyl)acetic acid",168.15,C8H8O4,"InChI=1S/C8H8O4/c9-6-3-1-2-5(8(6)12)4-7(10)11/h1-3,9,12H,4H2,(H,10,11)",C1=CC(=C(C(=C1)O)O)CC(=O)O,KEQGFEVKJCGTKB-UHFFFAOYSA-N,4,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12485011,"1,7-Diphenylheptane",252.4,C19H24,"InChI=1S/C19H24/c1(2-6-12-18-14-8-4-9-15-18)3-7-13-19-16-10-5-11-17-19/h4-5,8-11,14-17H,1-3,6-7,12-13H2",C1=CC=C(C=C1)CCCCCCCC2=CC=CC=C2,GQJMIKVSYWHDMK-UHFFFAOYSA-N,3,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
12486890,Benzo[f]chromen-1-one,196.2,C13H8O2,InChI=1S/C13H8O2/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-8H,C1=CC=C2C(=C1)C=CC3=C2C(=O)C=CO3,JEUUNKOFKDUVMN-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
12488467,"Cyclohexa-1,2,4,5-tetraene",76.1,C6H4,"InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-2,5-6H",C1=C=CC=C=C1,AIESRBVWAFETPR-UHFFFAOYSA-N,2,0.8,2,NA,NA,1,NA,1,NA,NA,168,NA,NA,84,NA,84,NA,NA,3,4
12498466,Carbomethoxy,58.04,C2H2O2,InChI=1S/C2H2O2/c1-4-2-3/h1H2,[CH2-][O+]=C=O,SDGUAOMYFVHHHS-UHFFFAOYSA-N,1,0.8,2,NA,NA,1,NA,NA,1,1,161,NA,NA,81,NA,NA,81,81,4,5
12504948,"2,3,7-Triacetoxy-2,4,6-cycloheptatrien-1-one",280.23,C13H12O7,"InChI=1S/C13H12O7/c1-7(14)18-10-5-4-6-11(19-8(2)15)13(12(10)17)20-9(3)16/h4-6H,1-3H3",CC(=O)OC1=C(C(=O)C(=CC=C1)OC(=O)C)OC(=O)C,CMUKXAMQHWHBQO-UHFFFAOYSA-N,4,1,1,1,NA,NA,NA,NA,NA,NA,81,81,NA,NA,NA,NA,NA,NA,2,2
12509330,"9H-Pyrimido[4,5-b]indole",169.18,C10H7N3,"InChI=1S/C10H7N3/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9/h1-6H,(H,11,12,13)",C1=CC=C2C(=C1)C3=CN=CN=C3N2,IEJAIKPHVAPFSS-UHFFFAOYSA-N,3,2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
12531337,Dihydroquinazoline,132.16,C8H8N2,"InChI=1S/C8H8N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-5,10H,6H2",C1NC2=CC=CC=C2C=N1,NTURVSFTOYPGON-UHFFFAOYSA-N,4,1.1,2,NA,NA,1,NA,1,NA,NA,182,NA,NA,91,NA,91,NA,NA,3,4
12558263,Wettstein A,232.23,C13H12O4,"InChI=1S/C13H12O4/c1-14-10-8-5-3-4-6-9(8)11-13(12(10)15-2)17-7-16-11/h3-6H,7H2,1-2H3",COC1=C(C2=C(C3=CC=CC=C31)OCO2)OC,JRTKQSYUDQVSHV-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12559292,Nitronyl nitroxide,157.19,C7H13N2O2,"InChI=1S/C7H13N2O2/c1-6(2)7(3,4)9(11)5-8(6)10/h5H,1-4H3/q-1",CC1(C([N+](=CN1[O-])[O-])(C)C)C,MYYKQWHUBNWRNG-UHFFFAOYSA-N,3,-0.5,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
12566815,Methyl epijasmonate,224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11+/m0/s1",CC/C=C/C[C@@H]1[C@@H](CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-BXXZLRJFSA-N,10,1.9,8,NA,NA,3,NA,6,2,NA,460,NA,NA,172,NA,345,115,NA,4,19
12594990,Pyridyl,78.09,C5H4N,InChI=1S/C5H4N/c1-2-4-6-5-3-1/h1-4H,C1=CC=N[C]=C1,FIULGFJIHJJXMT-UHFFFAOYSA-N,2,0.6,8,2,NA,1,NA,7,NA,NA,501,125,NA,63,NA,439,NA,NA,4,18
12598248,Metoclopramide-d3,302.81,C14H22ClN3O2,"InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/i3D3",[2H]C([2H])([2H])OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)N,TTWJBBZEZQICBI-HPRDVNIFSA-N,4,2.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,1,1
12598296,"[(8R,9R,10R,13S,14S,17S)-17-Ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18-,19+,20-,21-,22+/m0/s1",CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C,IMONTRJLAWHYGT-KINXCBNHSA-N,7,3.5,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
12598310,"13-Ethyl-17alpha-hydroxy-18,19-dinorpregn-4-en-20-yn-3-one",312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16?,17-,18-,19+,20+,21+/m1/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34,WWYNJERNGUHSAO-XZCODKSBSA-N,12,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,2,3
12614059,2-Methylheptanedioic acid,174.19,C8H14O4,"InChI=1S/C8H14O4/c1-6(8(11)12)4-2-3-5-7(9)10/h6H,2-5H2,1H3,(H,9,10)(H,11,12)",CC(CCCCC(=O)O)C(=O)O,ANUFAWHRSIJTHW-UHFFFAOYSA-N,4,1.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
12616884,"2-Anilino-5-phenyl-1,3,4-oxadiazole",237.26,C14H11N3O,"InChI=1S/C14H11N3O/c1-3-7-11(8-4-1)13-16-17-14(18-13)15-12-9-5-2-6-10-12/h1-10H,(H,15,17)",C1=CC=C(C=C1)C2=NN=C(O2)NC3=CC=CC=C3,MMNOHGHVARTVLG-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12619437,"1,4-Difluoro-2,3-dimethoxybenzene",174.14,C8H8F2O2,"InChI=1S/C8H8F2O2/c1-11-7-5(9)3-4-6(10)8(7)12-2/h3-4H,1-2H3",COC1=C(C=CC(=C1OC)F)F,OUUAUECUXZLMQR-UHFFFAOYSA-N,3,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12629727,Phenanthroimidazol,218.25,C15H10N2,"InChI=1S/C15H10N2/c1-2-4-11-10(3-1)5-6-13-12(11)7-8-14-15(13)17-9-16-14/h1-9H,(H,16,17)",C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3N=CN4,GZPPANJXLZUWHT-UHFFFAOYSA-N,2,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
12630265,Cyclohexenyl,81.14,C6H9,"InChI=1S/C6H9/c1-2-4-6-5-3-1/h1H,2,4-6H2",C1CC[C]=CC1,QKJSVPBYHKEILK-UHFFFAOYSA-N,1,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
12641850,N-(1-Benzylpiperidin-4-yl)acetamide,232.32,C14H20N2O,"InChI=1S/C14H20N2O/c1-12(17)15-14-7-9-16(10-8-14)11-13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,15,17)",CC(=O)NC1CCN(CC1)CC2=CC=CC=C2,PXKZVCOKJFOTQY-UHFFFAOYSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12652488,Cyclodecatriene,134.22,C10H14,"InChI=1S/C10H14/c1-2-4-6-8-10-9-7-5-3-1/h1-6H,7-10H2/b2-1-,5-3-,6-4-",C1C/C=C\\C=C/C=C\\CC1,TXZNVWGSLKSTDH-XCADPSHZSA-N,2,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12658820,"1,4-Dihydroquinoline",131.17,C9H9N,"InChI=1S/C9H9N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-4,6-7,10H,5H2",C1C=CNC2=CC=CC=C21,ROBKVGDBQLURAF-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
12663939,"Quinoline-2,3-diamine",159.19,C9H9N3,"InChI=1S/C9H9N3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5H,10H2,(H2,11,12)",C1=CC=C2C(=C1)C=C(C(=N2)N)N,MAROONSWSSXHPU-UHFFFAOYSA-N,3,1.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
12668001,3-Methoxyphenyl,107.13,C7H7O,"InChI=1S/C7H7O/c1-8-7-5-3-2-4-6-7/h2-3,5-6H,1H3",COC1=CC=C[C]=C1,JIQNWFBLYKVZFY-UHFFFAOYSA-N,3,2.1,3,NA,NA,NA,NA,NA,NA,NA,248,NA,NA,NA,NA,NA,NA,NA,1,3
12668986,"2,9-Dimethyl-1,2,3,4-tetrahydro-beta-carboline",200.28,C13H16N2,"InChI=1S/C13H16N2/c1-14-8-7-11-10-5-3-4-6-12(10)15(2)13(11)9-14/h3-6H,7-9H2,1-2H3",CN1CCC2=C(C1)N(C3=CC=CC=C23)C,ZSASNSKTBRWERQ-UHFFFAOYSA-N,2,1.9,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
12680363,Perhydrodiazepine,100.16,C5H12N2,"InChI=1S/C5H12N2/c1-2-4-6-7-5-3-1/h6-7H,1-5H2",C1CCNNCC1,QPMLSUSACCOBDK-UHFFFAOYSA-N,2,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
12681285,N-Acetylvanilalanine,253.25,C12H15NO5,"InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)",CC(=O)NC(CC1=CC(=C(C=C1)O)OC)C(=O)O,UKDKTHYZLXZOSS-UHFFFAOYSA-N,5,0.1,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
12682184,"4,5-Dihydropiperlonguminine",275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+",CC(C)CNC(=O)/C=C/CCC1=CC2=C(C=C1)OCO2,CSGDXLXTJVRNEA-GQCTYLIASA-N,8,3.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
12703621,Dimethylchromene,160.21,C11H12O,"InChI=1S/C11H12O/c1-8-7-10-5-3-4-6-11(10)12-9(8)2/h3-7,9H,1-2H3",CC1C(=CC2=CC=CC=C2O1)C,ALEQKJOHODTDTC-UHFFFAOYSA-N,2,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
12711049,5-Dimethylaminophthalimide,190.2,C10H10N2O2,"InChI=1S/C10H10N2O2/c1-12(2)6-3-4-7-8(5-6)10(14)11-9(7)13/h3-5H,1-2H3,(H,11,13,14)",CN(C)C1=CC2=C(C=C1)C(=O)NC2=O,PUXKVTSJYZJFRZ-UHFFFAOYSA-N,2,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12714644,Dapansutrile,133.17,C4H7NO2S,"InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3",CS(=O)(=O)CCC#N,LQFRYKBDZNPJSW-UHFFFAOYSA-N,8,-0.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
12716712,"[1,3]Dioxolo[4,5-g]isoquinoline",173.17,C10H7NO2,"InChI=1S/C10H7NO2/c1-2-11-5-8-4-10-9(3-7(1)8)12-6-13-10/h1-5H,6H2",C1OC2=C(O1)C=C3C=NC=CC3=C2,DWFDGERFICTFQW-UHFFFAOYSA-N,4,1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
12732682,alpha-Chloroisocaproic acid,150.6,C6H11ClO2,"InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m1/s1",CC(C)C[C@H](C(=O)O)Cl,CBQBIPRPIHIKPW-RXMQYKEDSA-N,6,2.1,6,NA,NA,2,NA,6,NA,2,404,NA,NA,135,NA,404,NA,135,4,16
12733068,2-Methyl-6-phenethylpyridine,197.27,C14H15N,"InChI=1S/C14H15N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3",CC1=NC(=CC=C1)CCC2=CC=CC=C2,FOUQGIOHFGMUCO-UHFFFAOYSA-N,2,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
12743547,"Phenylalanine, beta-methyl-",179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7?,9-/m0/s1",CC(C1=CC=CC=C1)[C@@H](C(=O)O)N,IRZQDMYEJPNDEN-NETXQHHPSA-N,4,-1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
12746128,Benserazide substitute,300.4,C20H16N2O,"InChI=1S/C20H16N2O/c1-13-11-19(21-17-9-5-3-7-15(13)17)23-20-12-14(2)16-8-4-6-10-18(16)22-20/h3-12H,1-2H3",CC1=CC(=NC2=CC=CC=C12)OC3=NC4=CC=CC=C4C(=C3)C,KOAMSBKSVXNEFL-UHFFFAOYSA-N,2,5.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
12756473,Prenyloxycoumarin,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-10(2)7-8-16-13-9-11-5-3-4-6-12(11)17-14(13)15/h3-7,9H,8H2,1-2H3",CC(=CCOC1=CC2=CC=CC=C2OC1=O)C,CVBKWIWUOWPXGY-UHFFFAOYSA-N,5,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
12769835,CC(CC1=CC=CO1)N(C)CC#C,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-4-7-12(3)10(2)9-11-6-5-8-13-11/h1,5-6,8,10H,7,9H2,2-3H3",CC(CC1=CC=CO1)N(C)CC#C,OMMURCJNQSPXGI-UHFFFAOYSA-N,2,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12778491,Pongaglabol,278.26,C17H10O4,"InChI=1S/C17H10O4/c18-12-8-14(10-4-2-1-3-5-10)21-17-11-6-7-20-15(11)9-13(19)16(12)17/h1-9,19H",C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=C(C=C3O)OC=C4,USQMGTCZKGEZKA-UHFFFAOYSA-N,4,3.8,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
12789209,3-Quinuclidinyl 4-fluoro-benzilate,355.4,C21H22FNO3,"InChI=1S/C21H22FNO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2",C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=C(C=C4)F)O,RJPAZWDGQKZNNL-UHFFFAOYSA-N,3,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12795683,Gallotannin 23,636.5,C27H24O18,"InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O,LLENXGNWVNSBQG-BTPAJHBMSA-N,3,0.4,1,NA,NA,1,NA,1,1,NA,96,NA,NA,96,NA,96,96,NA,4,4
12812550,"Methyl 23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate",787.8,C39H49NO16,"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19?,24?,25?,29?,31?,32-,33-,35?,36-,37?,38?,39+/m0/s1",C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)OC2CC(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)C(=O)OC)(C)O)OC)(C)OC)OC,KGTDRFCXGRULNK-OSOIFZHCSA-N,6,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
12814873,"(1S,5R,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13-,14+,15-/m1/s1",C[C@@H]1CCC2[C@H](C(O[C@H]3[C@@]24C1CC[C@@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-OXRDZOJWSA-N,8,2.5,4,NA,2,1,NA,6,NA,NA,219,NA,110,55,NA,329,NA,NA,4,13
12814879,Deoxyartemisinin,266.33,C15H22O4,"InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(O4)C)C,ZQGMLVQZBIKKMP-NNWCWBAJSA-N,6,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,1,2
12818200,Glibornuride,366.5,C18H26N2O4S,"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m1/s1",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@H]2[C@H]3CC[C@@]([C@H]2O)(C3(C)C)C,RMTYNAPTNBJHQI-LLDVTBCESA-N,9,3.2,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
12825755,Distyrylbenzene,282.4,C22H18,"InChI=1S/C22H18/c1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20/h1-18H/b17-15+,18-16+",C1=CC=C(C=C1)/C=C/C2=CC=CC=C2/C=C/C3=CC=CC=C3,NGQSLSMAEVWNPU-YTEMWHBBSA-N,4,6.5,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
12826343,"Pyrimido[1,2-a]benzimidazole",169.18,C10H7N3,InChI=1S/C10H7N3/c1-2-5-9-8(4-1)12-10-11-6-3-7-13(9)10/h1-7H,C1=CC=C2C(=C1)N=C3N2C=CC=N3,HOHWYQSDLRTVDK-UHFFFAOYSA-N,3,2.5,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,NA,NA,NA,2,2
12832984,Ubiquinone-5,522.799,C34H50O4,"InChI=1S/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,NYFAQDMDAFCWPU-UVCHAVPFSA-N,5,10.1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,248,NA,NA,1,3
12837093,"(2R,3R,4S)-2,3,4-Trihydroxy-3-(hydroxymethyl)pentanal",164.16,C6H12O5,"InChI=1S/C6H12O5/c1-4(9)6(11,3-8)5(10)2-7/h2,4-5,8-11H,3H2,1H3/t4-,5-,6+/m0/s1",C[C@@H]([C@](CO)([C@H](C=O)O)O)O,SQLXNBIMKPWGCT-HCWXCVPCSA-N,3,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
12840401,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32-,55-33?/t31?,34?,35?,36?,37?,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(C(=CC8=N/C(=C(\\C4=N5)/C)/C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-APCWYFBOSA-N,0,-3.9,4,2,NA,NA,NA,NA,NA,NA,276,138,NA,NA,NA,NA,NA,NA,2,6
12850042,"[(1R,7R,8S,26R,28S,29R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate",952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39+,41+/m1/s1",C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-HZRVCEIXSA-N,4,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
12855917,(20R)-Ginsenoside Rh1,638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-UHFFFAOYSA-N,7,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,302,NA,NA,1,4
12855918,"(2R,3R,4S,5S,6R)-2-(((3S,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-17-((S)-2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30?,31+,33+,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-OUEXKMQZSA-N,4,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
12855920,Ginsenoside Rh1,638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-RFCGZQMISA-N,8,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,301,NA,NA,1,4
12856218,Sulfobutyl ether,290.4,C8H18O7S2,"InChI=1S/C8H18O7S2/c9-16(10,11)7-3-1-5-15-6-2-4-8-17(12,13)14/h1-8H2,(H,9,10,11)(H,12,13,14)",C(CCS(=O)(=O)O)COCCCCS(=O)(=O)O,NZAQRZWBQUIBSF-UHFFFAOYSA-N,3,-0.7,3,NA,NA,1,NA,3,NA,NA,207,NA,NA,69,NA,207,NA,NA,3,7
12858461,trans-Pinocarvyl acetate,194.27,C12H18O2,"InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+/m0/s1",CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C,UDBAGFUFASPUFS-HBNTYKKESA-N,4,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
12877782,Tyrosine betaine,224.28,C12H18NO3,"InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/p+1",C[N+](C)(C)C(CC1=CC=C(C=C1)O)C(=O)O,KDVBLCRQNNLSIV-UHFFFAOYSA-O,4,1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12884652,(+)-Nomifensine,238.33,C16H18N2,"InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m1/s1",CN1C[C@@H](C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3,XXPANQJNYNUNES-CQSZACIVSA-N,8,2.6,NA,NA,NA,3,1,NA,1,NA,NA,NA,NA,269,90,NA,90,NA,3,5
12891347,3-Methyl-1-phenyl-3-azabicyclo[3.1.0]hexane,173.25,C12H15N,"InChI=1S/C12H15N/c1-13-8-11-7-12(11,9-13)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3",CN1CC2CC2(C1)C3=CC=CC=C3,BRRQVOUOKJMALO-UHFFFAOYSA-N,4,2.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
12895043,"24,25-Dihydroxyvitamin D",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22-,23-,24+,25?,27-/m1/s1",C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@@H](CCC3=C)O)C,FCKJYANJHNLEEP-OIMXRAFZSA-N,7,5,1,1,NA,1,NA,NA,NA,NA,63,63,NA,63,NA,NA,NA,NA,3,3
12898022,"(2S,3S)-2-Methylcitric acid",206.15,C7H10O7,"InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7+/m1/s1",C[C@H](C(=O)O)[C@@](CC(=O)O)(C(=O)O)O,YNOXCRMFGMSKIJ-NFNCENRGSA-N,4,-1.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
12899069,"(6Ar,9R,10aR)-N-[(1S,2R,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide",577.7,C32H43N5O5,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32-/m1/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4C[C@H]5[C@@H](CC6=CNC7=CC=CC5=C67)N(C4)C)O,PBUNVLRHZGSROC-CYUUZLSDSA-N,5,3.1,3,1,NA,9,NA,3,1,NA,216,72,NA,647,NA,216,72,NA,5,17
12901617,"2-((4,5-Dihydroxy-2-((12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol",785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-UHFFFAOYSA-N,7,4,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
12905096,3-Isoxazolemethanol,99.09,C4H5NO2,"InChI=1S/C4H5NO2/c6-3-4-1-2-7-5-4/h1-2,6H,3H2",C1=CON=C1CO,GBCAGXLDCTZCCT-UHFFFAOYSA-N,5,-0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12912214,Apigenin-7-o-glucuronide,446.4,C21H18O11,"InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,JBFOLLJCGUCDQP-UNJWAJPSSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
12912911,"(2S,3R,4S)-4-[(2S,5S,7S,8R,9S)-2-[(2R,5S)-5-Ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35-,36-/m0/s1",CC[C@]1(CC[C@@H](O1)[C@@]2(CC[C@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-AYLAFCCKSA-N,11,4.2,19,NA,1,2,NA,9,1,NA,985,NA,52,104,NA,467,52,NA,5,32
12912923,"(2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5S)-5-Ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35?,36-/m0/s1",CC[C@]1(CC[C@@H](O1)[C@@]2(CCC3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-ZHWDXKHISA-N,13,4.2,19,NA,1,2,NA,9,1,NA,985,NA,52,104,NA,466,52,NA,5,32
12915948,1-Aminoethanethiol,77.15,C2H7NS,"InChI=1S/C2H7NS/c1-2(3)4/h2,4H,3H2,1H3",CC(N)S,ZQXIMYREBUZLPM-UHFFFAOYSA-N,3,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
12923851,"2,3,4,4-Tetramethyl-2-pentene",126.24,C9H18,"InChI=1S/C9H18/c1-7(2)8(3)9(4,5)6/h1-6H3",CC(=C(C)C(C)(C)C)C,UMIZXRWZTDPABF-UHFFFAOYSA-N,2,4.2,4,2,1,NA,NA,NA,NA,1,309,155,77,NA,NA,NA,NA,77,4,8
12928529,"1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-(methyl-11C)-5-phenyl-, (R)-",286.78,C17H18ClNO,"InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1/i1-1",[11CH3]N1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)Cl,GOTMKOSCLKVOGG-RHHLBCDKSA-N,3,4,NA,NA,2,3,NA,NA,NA,NA,NA,NA,163,245,NA,NA,NA,NA,2,5
12934390,7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde,204.18,C11H8O4,"InChI=1S/C11H8O4/c1-6-4-10(14)15-11-7(6)2-3-9(13)8(11)5-12/h2-5,13H,1H3",CC1=CC(=O)OC2=C1C=CC(=C2C=O)O,RTHHSXOVIJWFQP-UHFFFAOYSA-N,9,1.5,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,NA,NA,NA,2,2
12935322,Glycon,89.05,C2H3NO3,"InChI=1S/C2H3NO3/c4-2(5)1-3-6/h1H2,(H,4,5)",C(C(=O)O)N=O,RMZNXRYIFGTWPF-UHFFFAOYSA-N,2,-0.7,4,NA,NA,1,NA,1,NA,NA,295,NA,NA,74,NA,74,NA,NA,3,6
12940526,Unii-CT5L8oxt9Q,270.33,C16H18N2O2,"InChI=1S/C16H18N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-4,7,10,12,14,17H,5-6,8H2,1H3,(H,19,20)/t10-,12-,14-/m1/s1",CN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O,ORBSYPFBZQJNJE-MPKXVKKWSA-N,5,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
12957460,Methyl 2-phenyl-2-(piperidin-1-yl)acetate,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(12-8-4-2-5-9-12)15-10-6-3-7-11-15/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3",COC(=O)C(C1=CC=CC=C1)N2CCCCC2,HWDNZLIVCGDZFU-UHFFFAOYSA-N,2,2.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
12971801,"(7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",554.6,C18H18N8O7S3,"InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8+/t9-,15?/m1/s1",CN1C(=NC(=O)C(=O)N1)SCC2=C(N3C([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O,VAAUVRVFOQPIGI-ONNSZKPLSA-N,2,-1.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
12986439,"(S)-[2,8-Bis(trifluoromethyl)-4-quinolyl]-(2-piperidyl)methanol",378.31,C17H16F6N2O,"InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12?,15-/m0/s1",C1CCNC(C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O,XEEQGYMUWCZPDN-CVRLYYSRSA-N,11,3.6,2,5,NA,2,NA,7,2,NA,101,252,NA,101,NA,353,101,NA,5,18
12989303,(R)-N-Methylsalsolinol,193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h5-7,13-14H,3-4H2,1-2H3/t7-/m1/s1",C[C@@H]1C2=CC(=C(C=C2CCN1C)O)O,RKMGOUZXGHZLBJ-SSDOTTSWSA-N,6,1.5,2,NA,NA,12,NA,3,7,NA,163,NA,NA,978,NA,245,571,NA,4,24
12989697,"(1R,3S,6R,8S,10R,11S,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15-,17-,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,FPUXKXIZEIDQKW-ZVLHXZHOSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
12993412,"1H-Carbazole-1,2(9H)-dione",197.19,C12H7NO2,"InChI=1S/C12H7NO2/c14-10-6-5-8-7-3-1-2-4-9(7)13-11(8)12(10)15/h1-6,13H",C1=CC=C2C(=C1)C3=C(N2)C(=O)C(=O)C=C3,VSEPZWBTQFZJAU-UHFFFAOYSA-N,2,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
13005846,"1-O-(1-O-Stearoyl-2-O-butyryl-L-glycero-3-phospho)-D-myo-inositol 3,5-bisphosphoric acid",830.7,C31H61O19P3,"InChI=1S/C31H61O19P3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(32)45-21-23(47-25(33)19-4-2)22-46-53(43,44)50-31-27(35)29(48-51(37,38)39)26(34)30(28(31)36)49-52(40,41)42/h23,26-31,34-36H,3-22H2,1-2H3,(H,43,44)(H2,37,38,39)(H2,40,41,42)/t23-,26?,27-,28-,29-,30+,31?/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC,CFRIXDVXEWGQRF-RGXMKQQKSA-N,0,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
13005964,Cynatroside B,778.9,C41H62O14,"InChI=1S/C41H62O14/c1-20-26(12-14-49-20)41(45)13-11-27-25(39(41)44)10-9-24-15-29(28(42)19-40(24,27)5)53-33-17-31(47-7)37(22(3)51-33)55-35-18-32(48-8)38(23(4)52-35)54-34-16-30(46-6)36(43)21(2)50-34/h9,12,14,21-23,25,27-38,42-43,45H,10-11,13,15-19H2,1-8H3/t21-,22-,23+,25?,27?,28-,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,40?,41?/m1/s1",C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4CC5=CCC6C(C5(C[C@H]4O)C)CCC(C6=O)(C7=C(OC=C7)C)O)C)C)OC)O,BKMTVEKXAQFBQB-BFVPFXPBSA-N,3,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13017912,"(4E,6E,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-PHLMVCJGSA-N,7,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
13019066,"(1R,5E)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25?,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](CC(C3=C)O)O)C,GMRQFYUYWCNGIN-AEDJWKBLSA-N,4,5.1,9,1,NA,7,NA,23,NA,NA,441,49,NA,343,NA,1127,NA,NA,4,40
13019930,"[(3S,4Ar,6aR,6bS,8aR,11R,12S,12aR,14aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25+,26+,27+,29-,30+,31-,32-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C,UDXDFWBZZQHDRO-ODTPVKLRSA-N,4,9.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
13019938,"[(3S,4Ar,6aR,6bS,8aR,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25-,26-,29+,30-,31+,32+/m0/s1",CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C,UMRPOGLIBDXFNK-FNOLGZTHSA-N,4,9.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
13020211,"2-[(3alpha,7alpha,12alpha-Trihydroxy-24-oxocholane-24-yl)amino]ethanesulfonic acid",515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C,WBWWGRHZICKQGZ-FBJWDKEHSA-N,2,2.2,2,NA,NA,1,NA,NA,NA,NA,107,NA,NA,53,NA,NA,NA,NA,2,3
13023332,(2s)-1-(9h-Carbazol-4-Yloxy)-3-(Isopropylamino)propan-2-Ol,298.4,C18H22N2O2,"InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1",CC(C)NC[C@@H](COC1=CC=CC2=C1C3=CC=CC=C3N2)O,BQXQGZPYHWWCEB-ZDUSSCGKSA-N,5,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
13039058,"(22S,23S)-Epibrassinolide",480.7,C28H48O6,"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24+,25+,27-,28-/m1/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@@H]([C@H]([C@H](C)C(C)C)O)O,IXVMHGVQKLDRKH-YEJCTVDLSA-N,6,4.8,1,NA,NA,1,NA,1,1,NA,63,NA,NA,63,NA,63,63,NA,4,4
13039062,"(1S,2R,4R,5S,7S,11S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one",480.7,C28H48O6,"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19?,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1",C[C@@H]([C@H]1CCC2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O,IXVMHGVQKLDRKH-JYSBHVIFSA-N,6,4.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,72,NA,72,72,NA,3,3
13047367,"1,2,3,4-Tetrahydro-1,8-naphthyridine",134.18,C8H10N2,"InChI=1S/C8H10N2/c1-3-7-4-2-6-10-8(7)9-5-1/h1,3,5H,2,4,6H2,(H,9,10)",C1CC2=C(NC1)N=CC=C2,ZCZVGQCBSJLDDS-UHFFFAOYSA-N,5,1.6,1,NA,NA,2,NA,NA,NA,NA,87,NA,NA,173,NA,NA,NA,NA,2,3
13052471,Decahydroisoquinoline-3-carboxylic acid,183.25,C10H17NO2,"InChI=1S/C10H17NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h7-9,11H,1-6H2,(H,12,13)",C1CCC2CNC(CC2C1)C(=O)O,NSENYWQRQUNUGD-UHFFFAOYSA-N,2,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
13068166,Mehfpgp,813.9,C37H51N9O10S,"InChI=1S/C37H51N9O10S/c1-57-16-13-24(38)32(50)42-25(11-12-31(48)49)33(51)43-26(18-23-19-39-21-41-23)34(52)44-27(17-22-7-3-2-4-8-22)36(54)46-15-5-9-28(46)35(53)40-20-30(47)45-14-6-10-29(45)37(55)56/h2-4,7-8,19,21,24-29H,5-6,9-18,20,38H2,1H3,(H,39,41)(H,40,53)(H,42,50)(H,43,51)(H,44,52)(H,48,49)(H,55,56)",CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCCC3C(=O)NCC(=O)N4CCCC4C(=O)O)N,AFEHBIGDWIGTEH-UHFFFAOYSA-N,5,-2.8,1,NA,NA,1,NA,2,1,NA,70,NA,NA,70,NA,140,70,NA,4,5
13070456,[O-][N+](=O)C1=C([N+]([O-])=O)C(N)=C([N+]([O-])=O)C([N+]([O-])=O)=C1C1=C([N+]([O-])=O)C([N+]([O-])=O)=C(N)C([N+]([O-])=O)=C1[N+]([O-])=O,544.22,C12H4N10O16,InChI=1S/C12H4N10O16/c13-3-9(19(31)32)5(15(23)24)1(6(16(25)26)10(3)20(33)34)2-7(17(27)28)11(21(35)36)4(14)12(22(37)38)8(2)18(29)30/h13-14H2,C1(=C(C(=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C2=C(C(=C(C(=C2[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-],YQEABQYYKRNCEA-UHFFFAOYSA-N,2,1.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
13072095,2-Fluoro-1H-benzimidazole,136.13,C7H5FN2,"InChI=1S/C7H5FN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)",C1=CC=C2C(=C1)NC(=N2)F,XLQNWWNMESYKTB-UHFFFAOYSA-N,3,1.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
13072114,Myo-Inositol-1-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3?,4+,5+,6?/m1/s1",[C@@H]1([C@@H](C(C([C@@H](C1OP(=O)(O)O)O)O)O)O)O,INAPMGSXUVUWAF-BGYJRPCPSA-N,2,-4.8,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
13080211,"(1S,3E)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13+/t20-,21+,24+,25-,26+,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](CCC3=C)O)C,KJKIIUAXZGLUND-ODPFGAGNSA-N,4,6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
13080214,3-Epi-25-Hydroxy Vitamin D2,412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24-,25-,26+,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@@H](CCC3=C)O)C,KJKIIUAXZGLUND-FOZBYKFWSA-N,5,6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
13093581,Gentiobioside,356.32,C13H24O11,"InChI=1S/C13H24O11/c1-21-12-10(19)9(18)7(16)5(24-12)3-22-13-11(20)8(17)6(15)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9+,10-,11-,12-,13-/m1/s1",CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O,ZQPVHVKWCGZNDW-NVYKSAHZSA-N,1,-4.2,3,NA,NA,NA,NA,1,NA,NA,231,NA,NA,NA,NA,77,NA,NA,2,4
13093777,Luteolin 7-O-beta-d-glucopyranoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19-,20-,21-/m1/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O,PEFNSGRTCBGNAN-RSRIQPTJSA-N,2,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
13129031,Bicyclo[2.2.1]hept-1-ene,94.15,C7H10,"InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1,7H,2-5H2",C1CC2=CCC1C2,VGUXWSJVGWCTEC-UHFFFAOYSA-N,4,1.8,1,NA,NA,1,NA,NA,NA,NA,84,NA,NA,84,NA,NA,NA,NA,2,2
13145531,3-(Acetylthio)-2-((acetylthio)methyl)propanoic acid,236.3,C8H12O4S2,"InChI=1S/C8H12O4S2/c1-5(9)13-3-7(8(11)12)4-14-6(2)10/h7H,3-4H2,1-2H3,(H,11,12)",CC(=O)SCC(CSC(=O)C)C(=O)O,JHFBRMLJWPWYEX-UHFFFAOYSA-N,3,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13146027,N''-Methyl-N-nitro-N'-nitrosoguanidine,147.09,C2H5N5O3,"InChI=1S/C2H5N5O3/c1-3-2(4-6-8)5-7(9)10/h1H3,(H2,3,4,5,8)",CN=C(NN=O)N[N+](=O)[O-],POJDZWIPNZWPAU-UHFFFAOYSA-N,4,0,NA,1,NA,NA,NA,1,NA,NA,NA,82,NA,NA,NA,82,NA,NA,2,2
13147660,1-Azabenzanthrone,231.25,C16H9NO,InChI=1S/C16H9NO/c18-16-12-6-2-1-5-11(12)15-14-10(8-9-17-15)4-3-7-13(14)16/h1-9H,C1=CC=C2C(=C1)C3=NC=CC4=C3C(=CC=C4)C2=O,INSNNVNWDYCOBU-UHFFFAOYSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
13159024,(2-Carboxyphenyl)mercury(1+),321.7,C7H5HgO2,"InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h1-4H,(H,8,9);/q;+1",C1=CC=C(C(=C1)C(=O)O)[Hg+],JCGVOERJBIIKCF-UHFFFAOYSA-N,0,NULL,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
13166029,Fluoropiperidine,103.14,C5H10FN,InChI=1S/C5H10FN/c6-7-4-2-1-3-5-7/h1-5H2,C1CCN(CC1)F,MTJLFBYYTSWTBO-UHFFFAOYSA-N,2,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
13184608,1-Pentylbicyclo[2.2.2]octane,180.33,C13H24,"InChI=1S/C13H24/c1-2-3-4-8-13-9-5-12(6-10-13)7-11-13/h12H,2-11H2,1H3",CCCCCC12CCC(CC1)CC2,BBDCZTXYLIEMBT-UHFFFAOYSA-N,3,6.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
13184631,Benzoyl hypoiodite,248.02,C7H5IO2,InChI=1S/C7H5IO2/c8-10-7(9)6-4-2-1-3-5-6/h1-5H,C1=CC=C(C=C1)C(=O)OI,AMZMQXJQIYKBJU-UHFFFAOYSA-N,2,3,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
13187545,"2-(4-Hydroxybutyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione",222.28,C13H18O3,"InChI=1S/C13H18O3/c1-8-9(2)13(16)11(6-4-5-7-14)10(3)12(8)15/h14H,4-7H2,1-3H3",CC1=C(C(=O)C(=C(C1=O)C)CCCCO)C,JJCMVTXJDJQHKA-UHFFFAOYSA-N,4,1.5,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
13195891,"[(1S,2S,3R,5R,6S,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate",496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19+,20+,21+,22+,23+/m1/s1",C[C@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,FCHVXNVDFYXLIL-RMNZJSDUSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
13200033,"Methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14S)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37+,38-,39-,42-,43-,44+,45+/m1/s1",CCC1=C[C@@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-JKVZWNDSSA-N,12,3.6,1,1,NA,NA,NA,1,NA,NA,48,48,NA,NA,NA,48,NA,NA,3,3
13238916,4-Chlorobenzyl,125.57,C7H6Cl,"InChI=1S/C7H6Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H2",[CH2]C1=CC=C(C=C1)Cl,CIEWGZJDEDBECJ-UHFFFAOYSA-N,2,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
13239329,4-O-Carboxymethyl ascochlorin,463,C25H31ClO6,"InChI=1S/C25H31ClO6/c1-14(10-11-25(5)15(2)7-9-20(28)17(25)4)6-8-18-23(31)19(12-27)16(3)22(26)24(18)32-13-21(29)30/h6,10-12,15,17,31H,7-9,13H2,1-5H3,(H,29,30)/b11-10+,14-6+/t15-,17+,25-/m0/s1",C[C@H]1CCC(=O)[C@H]([C@@]1(C)/C=C/C(=C/CC2=C(C(=C(C(=C2OCC(=O)O)Cl)C)C=O)O)/C)C,YRRAKQFQGINEPT-DHVHQQCNSA-N,4,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
13241211,"2,5-Dideoxystreptamine",146.19,C6H14N2O2,"InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)2-5(3)9/h3-6,9-10H,1-2,7-8H2/t3-,4+,5-,6+",C1[C@H]([C@@H](C[C@@H]([C@H]1N)O)O)N,NCLVCCNBKRLETR-FBXFSONDSA-N,4,-2.3,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
13247303,Cholesterol oxide,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18?,19-,20-,21+,22-,23-,24-,25+,26+,27-/m0/s1",CC(C)CCCC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C,PRYIJAGAEJZDBO-YJBDMNOBSA-N,2,8,5,NA,NA,2,NA,3,NA,NA,385,NA,NA,154,NA,231,NA,NA,3,10
13253264,"5-Oxo-2,4-pentadienal",96.08,C5H4O2,InChI=1S/C5H4O2/c6-4-2-1-3-5-7/h1-4H/b2-1+,C(=C/C=O)\\C=C=O,UXHVAALHASDUFU-OWOJBTEDSA-N,1,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13254471,Eriodictyol 7-O-glucoside,450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2",C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-UHFFFAOYSA-N,5,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
13254473,Eriodictyol-7-O-glucoside,450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1",C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-SFTVRKLSSA-N,6,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
13258914,Mikwelianin,478.4,C21H18O13,"InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21?/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,DUBCCGAQYVUYEU-MBIBTLSJSA-N,6,0.6,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
13267937,Sorbitan monostearate,430.6,C24H46O6,"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21?,23+,24+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O,HVUMOYIDDBPOLL-XGKPLOKHSA-N,13,6.9,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
13272375,1-(2-Chlorophenyl)-N-(11C)methyl-N-((1R))-methylpropyl)isoquinoline-3-carboxamide,351.9,C21H21ClN2O,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1/i3-1",CC[C@@H](C)N([11CH3])C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl,RAVIZVQZGXBOQO-NIQXDKTISA-N,5,5.5,13,6,3,6,1,12,4,NA,943,435,218,435,73,870,290,NA,7,45
13284916,Methylcarbamoyl,56.04,C2H2NO,InChI=1S/C2H2NO/c1-3-2-4/h1H2,[CH2]N=C=O,FCXNASQJQMYOTP-UHFFFAOYSA-N,2,1.1,1,1,NA,NA,NA,NA,NA,NA,81,81,NA,NA,NA,NA,NA,NA,2,2
13285535,Hemoglobins,226.23,C13H10N2O2,"InChI=1S/C13H10N2O2/c1-8-4-5-9-11(16)7-10(15-13(9)14-8)12-3-2-6-17-12/h2-7H,1H3,(H,14,15,16)",CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC=CO3,INGWEZCOABYORO-UHFFFAOYSA-N,6,2,2,NA,NA,NA,NA,2,NA,NA,106,NA,NA,NA,NA,106,NA,NA,2,4
13287582,Azonine,119.16,C8H9N,InChI=1S/C8H9N/c1-2-4-6-8-9-7-5-3-1/h1-9H,C1=CC=CNC=CC=C1,HWGJWYNMDPTGTD-UHFFFAOYSA-N,3,2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
13289606,A-Factor,242.31,C13H22O4,"InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12-/m1/s1",CC(C)CCCCC(=O)[C@H]1[C@@H](COC1=O)CO,REAWNMHCBIUKLZ-ZYHUDNBSSA-N,3,2.1,4,NA,NA,NA,NA,NA,NA,NA,295,NA,NA,NA,NA,NA,NA,NA,1,4
13293131,Carbapenem,109.13,C6H7NO,"InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1",C1C=CN2[C@H]1CC2=O,YZBQHRLRFGPBSL-RXMQYKEDSA-N,6,0,NA,7,NA,NA,NA,3,NA,NA,NA,306,NA,NA,NA,131,NA,NA,2,10
13306579,H-Trp-Met-NH2,334.4,C16H22N4O2S,"InChI=1S/C16H22N4O2S/c1-23-7-6-14(15(18)21)20-16(22)12(17)8-10-9-19-13-5-3-2-4-11(10)13/h2-5,9,12,14,19H,6-8,17H2,1H3,(H2,18,21)(H,20,22)/t12-,14-/m0/s1",CSCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,ARLKVQYMFRECLV-JSGCOSHPSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
13316455,5-Hydroxy-2-methyl-4-chromanone,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,11H,5H2,1H3",CC1CC(=O)C2=C(C=CC=C2O1)O,WHEIRCBYUYIIMR-UHFFFAOYSA-N,4,2,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
13320109,(e)-2-Phenyl-3-chloroallylamine,167.63,C9H10ClN,"InChI=1S/C9H10ClN/c10-6-9(7-11)8-4-2-1-3-5-8/h1-6H,7,11H2/b9-6-",C1=CC=C(C=C1)/C(=C\\Cl)/CN,ZJFTZQUVVDDAGU-TWGQIWQCSA-N,4,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
13343339,"[5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3",CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-UHFFFAOYSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
13343340,"[(1S,4R,5S,6S,7S,8R,9S,13R,14R,16S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16?,17-,18+,19?,20-,21+,22?,23?,24+,25-,26+,28+,29+,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@]34C1[C@@H]([C@@H](C23)OC)[C@]5([C@H]([C@@H]([C@@]6(CC4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)O)OC)O)COC,PULWZCUZNRVAHT-MLZPIGQFSA-N,4,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
13363033,Haloxyfop-P-methyl,375.72,C16H13ClF3NO4,"InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3/t9-/m1/s1",C[C@H](C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,MFSWTRQUCLNFOM-SECBINFHSA-N,8,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
13368072,7-Hydroxycalamenene,218.33,C15H22O,"InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7-10,12,16H,5-6H2,1-4H3/t10-,12+/m0/s1",C[C@H]1CC[C@@H](C2=C1C=C(C(=C2)C)O)C(C)C,UTBFITAKBXMXCZ-CMPLNLGQSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
13375090,Bafilomycin B1,816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-",CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-UNPKUBMASA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
13380463,2H-Isoindole-1-carbonitrile,142.16,C9H6N2,"InChI=1S/C9H6N2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h1-4,6,11H",C1=CC2=CNC(=C2C=C1)C#N,WPQADZONFSTHKV-UHFFFAOYSA-N,3,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13389327,CID 13389327,332.39,C16H28O7,"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+",CC(=CCC(/C(=C/COC1C(C(C(C(O1)CO)O)O)O)/C)O)C,PBPYEEMQIFDGSQ-UXBLZVDNSA-N,3,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
13396538,"Methyl 2,4-dimethyl-5-oxo-5,6-dihydrobenzo[c][2,7]naphthyridine-1-carboxylate",282.29,C16H14N2O3,"InChI=1S/C16H14N2O3/c1-8-12-14(13(9(2)17-8)16(20)21-3)10-6-4-5-7-11(10)18-15(12)19/h4-7H,1-3H3,(H,18,19)",CC1=C2C(=C(C(=N1)C)C(=O)OC)C3=CC=CC=C3NC2=O,GKRYSUZXCCOHLM-UHFFFAOYSA-N,4,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13404592,5-Chloro-8-methoxyquinoline,193.63,C10H8ClNO,"InChI=1S/C10H8ClNO/c1-13-9-5-4-8(11)7-3-2-6-12-10(7)9/h2-6H,1H3",COC1=C2C(=C(C=C1)Cl)C=CC=N2,YZCSDQVSXILXPK-UHFFFAOYSA-N,4,3.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
13406768,"Tyrosine, 3-hydroxy-O-methyl-",211.21,C10H13NO4,"InChI=1S/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1",COC1=C(C=C(C=C1)C[C@@H](C(=O)O)N)O,QRXPIKKZQGWJMW-ZETCQYMHSA-N,4,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
13422187,6-Hexadecanoylamido-4-methylumbelliferone,429.6,C26H39NO4,"InChI=1S/C26H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)27-22-18-21-20(2)17-26(30)31-24(21)19-23(22)28/h17-19,28H,3-16H2,1-2H3,(H,27,29)",CCCCCCCCCCCCCCCC(=O)NC1=C(C=C2C(=C1)C(=CC(=O)O2)C)O,FRYZAPGXJAWDCH-UHFFFAOYSA-N,2,8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13427392,"10H-Furo[3,2-a]carbazole",207.23,C14H9NO,"InChI=1S/C14H9NO/c1-2-4-12-9(3-1)10-5-6-13-11(7-8-16-13)14(10)15-12/h1-8,15H",C1=CC=C2C(=C1)C3=C(N2)C4=C(C=C3)OC=C4,LTBZJICGJURUBH-UHFFFAOYSA-N,2,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13428872,p-Hydroxyphenyl-phenylhydantoin,268.27,C15H12N2O3,"InChI=1S/C15H12N2O3/c18-13-8-6-11(7-9-13)16-10-14(19)17(15(16)20)12-4-2-1-3-5-12/h1-9,18H,10H2",C1C(=O)N(C(=O)N1C2=CC=C(C=C2)O)C3=CC=CC=C3,IPSIYBOLIYIIGK-UHFFFAOYSA-N,2,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
13446801,"7-Chloro-5-(4-chlorophenyl)-1-(tritritiomethyl)-3H-1,4-benzodiazepin-2-one",325.2,C16H12Cl2N2O,"InChI=1S/C16H12Cl2N2O/c1-20-14-7-6-12(18)8-13(14)16(19-9-15(20)21)10-2-4-11(17)5-3-10/h2-8H,9H2,1H3/i1T3",[3H]C([3H])([3H])N1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=C(C=C3)Cl,PUMYFTJOWAJIKF-RLXJOQACSA-N,3,3.8,3,NA,1,NA,NA,1,NA,NA,224,NA,75,NA,NA,75,NA,NA,3,5
13483650,"4,6-Diphenyl-1,2,3-triazine",233.27,C15H11N3,InChI=1S/C15H11N3/c1-3-7-12(8-4-1)14-11-15(17-18-16-14)13-9-5-2-6-10-13/h1-11H,C1=CC=C(C=C1)C2=CC(=NN=N2)C3=CC=CC=C3,HHVGZHHLRBNWAD-UHFFFAOYSA-N,3,2.6,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,100,NA,100,NA,100,3,3
13491580,Dihydro-herbimycin A,576.7,C30H44N2O9,"InChI=1S/C30H44N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=CC(=C2O)[C@@H]1OC)O)/C)OC)OC(=O)N)\\C)C)OC)OC,QANBQEQVJJKJTJ-BVXDHVRPSA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13491581,"[(4E,6E,10E)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9+,16-10+,18-12+",CC1CC(C(C(/C=C(/C(C(/C=C/C=C(/C(=O)NC2=CC(=O)C=C(C1OC)C2=O)\\C)OC)OC(=O)N)\\C)C)OC)OC,MCAHMSDENAOJFZ-KCIZVDDVSA-N,4,1.8,3,3,NA,1,NA,6,NA,NA,176,176,NA,59,NA,352,NA,NA,4,13
13507024,S-Trichostatin A,302.37,C17H22N2O3,"InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m0/s1",C[C@@H](/C=C(\\C)/C=C/C(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C,RTKIYFITIVXBLE-LEJRBOCMSA-N,7,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
13519798,1-Amino-4-phenylpyridin-1-ium,171.22,C11H11N2,"InChI=1S/C11H11N2/c12-13-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-9H,12H2/q+1",C1=CC=C(C=C1)C2=CC=[N+](C=C2)N,KFNRIYSDSWTICL-UHFFFAOYSA-N,4,2.5,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,1,2
13534693,"4-Phenyl-3,6-dihydropyridin-1(2H)-amine",174.24,C11H14N2,"InChI=1S/C11H14N2/c12-13-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-6H,7-9,12H2",C1CN(CC=C1C2=CC=CC=C2)N,WLCHHTKJBLNKAU-UHFFFAOYSA-N,4,2,NA,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,1,2
13547416,"1-(4-Iodanyl-2,5-dimethoxyphenyl)propan-2-amine",319.15,C11H16INO2,"InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/i12-2",CC(CC1=CC(=C(C=C1OC)[125I])OC)N,BGMZUEKZENQUJY-DACUFJSSSA-N,5,2.5,NA,NA,1,1,NA,1,NA,NA,NA,NA,84,84,NA,84,NA,NA,3,3
13558997,3-Oxo-3H-phenoxazin-7-yl beta-D-glucopyranoside,375.3,C18H17NO8,"InChI=1S/C18H17NO8/c20-7-14-15(22)16(23)17(24)18(27-14)25-9-2-4-11-13(6-9)26-12-5-8(21)1-3-10(12)19-11/h1-6,14-18,20,22-24H,7H2/t14-,15-,16+,17-,18-/m1/s1",C1=CC2=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC4=CC(=O)C=CC4=N2,QULZFZMEBOATFS-UYTYNIKBSA-N,3,-0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
13559281,Ulipristal,433.6,C28H35NO3,"InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1",CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O,HKDLNTKNLJPAIY-WKWWZUSTSA-N,11,2.9,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
13560856,"N,N'-Dibenzyl-dodecane-1,12-diamine",380.6,C26H40N2,"InChI=1S/C26H40N2/c1(3-5-7-15-21-27-23-25-17-11-9-12-18-25)2-4-6-8-16-22-28-24-26-19-13-10-14-20-26/h9-14,17-20,27-28H,1-8,15-16,21-24H2",C1=CC=C(C=C1)CNCCCCCCCCCCCCNCC2=CC=CC=C2,MGSDZSWJTRHFLI-UHFFFAOYSA-N,6,7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
13561815,Neuromedin L,1133.3,C50H80N14O14S,"InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H2,53,70)(H,54,56)(H,55,77)(H,57,67)(H,58,73)(H,59,71)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,72)(H,68,69)/t28?,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)N,HEAUFJZALFKPBA-YRVBCFNBSA-N,5,-4.8,3,NA,1,4,NA,7,NA,NA,168,NA,56,224,NA,393,NA,NA,4,15
13572607,"2,3,4,5,6-Pentafluorobenzylhydroxyamine",213.1,C7H4F5NO,"InChI=1S/C7H4F5NO/c8-3-2(1-13-14)4(9)6(11)7(12)5(3)10/h13-14H,1H2",C(C1=C(C(=C(C(=C1F)F)F)F)F)NO,BIZMUZUXEATCLA-UHFFFAOYSA-N,2,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13583409,1-Cyclopropyl-1-(2-hydroxy-ethyl)-aziridinium; chloride,128.19,C7H14NO,"InChI=1S/C7H14NO/c9-6-5-8(3-4-8)7-1-2-7/h7,9H,1-6H2/q+1",C1CC1[N+]2(CC2)CCO,DPWRTGUBEFWGJR-UHFFFAOYSA-N,1,-0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13584912,"(3S)-3,4-Propano-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5(4H)-one",204.22,C11H12N2O2,"InChI=1S/C11H12N2O2/c14-11-9-4-1-5-12-10(9)15-7-8-3-2-6-13(8)11/h1,4-5,8H,2-3,6-7H2/t8-/m0/s1",C1C[C@H]2COC3=C(C=CC=N3)C(=O)N2C1,FIKUEZUFASUKAH-QMMMGPOBSA-N,5,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
13587089,Cyanoacrylamide,96.09,C4H4N2O,"InChI=1S/C4H4N2O/c1-3(2-5)4(6)7/h1H2,(H2,6,7)",C=C(C#N)C(=O)N,HGBFVOSZYVRIHY-UHFFFAOYSA-N,2,-0.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
13604687,"3,5-Di-O-caffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+",C1C(CC(C(C1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O,KRZBCHWVBQOTNZ-FCXRPNKRSA-N,3,1.5,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
13604688,"3,5-Di-caffeoylquinic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23?,25?/m0/s1",C1C(C[C@@H](C([C@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O,KRZBCHWVBQOTNZ-KBGJWNOUSA-N,2,1.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
13607752,Luteolin-7-o-glucuronide,462.4,C21H18O12,"InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O)O,VSUOKLTVXQRUSG-UHFFFAOYSA-N,5,0.8,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
13631043,"1,3-Dioxan-4-one, 2,2-dimethyl-",130.139,C6H10O3,"InChI=1S/C6H10O3/c1-6(2)8-4-3-5(7)9-6/h3-4H2,1-2H3",CC1(OCCC(=O)O1)C,DWZLYGCPJUPBEC-UHFFFAOYSA-N,3,0.4,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
13631121,1-Azabicyclo[2.2.1]heptane,97.16,C6H11N,"InChI=1S/C6H11N/c1-3-7-4-2-6(1)5-7/h6H,1-5H2",C1CN2CCC1C2,JVCBVWTTXCNJBJ-UHFFFAOYSA-N,5,0.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
13643838,4-Propyloxetan-2-one,114.14,C6H10O2,"InChI=1S/C6H10O2/c1-2-3-5-4-6(7)8-5/h5H,2-4H2,1H3",CCCC1CC(=O)O1,VLGDSNWNOFYURG-UHFFFAOYSA-N,2,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
13667281,Hydrazinonicotinamide,152.15,C6H8N4O,"InChI=1S/C6H8N4O/c7-5(11)4-2-1-3-9-6(4)10-8/h1-3H,8H2,(H2,7,11)(H,9,10)",C1=CC(=C(N=C1)NN)C(=O)N,KOUZWQLNUJWNIA-UHFFFAOYSA-N,2,0.8,2,NA,NA,1,NA,NA,NA,NA,142,NA,NA,71,NA,NA,NA,NA,2,3
13691338,"Imidazo(1,2-a)pyridine-6-carboxylic acid, 3-(2-(dimethylamino)-2-oxoethyl)-2-(4-methylphenyl)-",337.4,C19H19N3O3,"InChI=1S/C19H19N3O3/c1-12-4-6-13(7-5-12)18-15(10-17(23)21(2)3)22-11-14(19(24)25)8-9-16(22)20-18/h4-9,11H,10H2,1-3H3,(H,24,25)",CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C(=O)O)CC(=O)N(C)C,RFUGIBAONXDHRM-UHFFFAOYSA-N,5,1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
13710700,"2,2'-Azobis(amidinopropane)",198.27,C8H18N6,"InChI=1S/C8H18N6/c1-5(3-7(9)10)13-14-6(2)4-8(11)12/h5-6H,3-4H2,1-2H3,(H3,9,10)(H3,11,12)",CC(CC(=N)N)N=NC(C)CC(=N)N,HERSTISMBHVRSQ-UHFFFAOYSA-N,2,-1.1,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
13751953,Pyrimidine-2-carbaldehyde,108.1,C5H4N2O,InChI=1S/C5H4N2O/c8-4-5-6-2-1-3-7-5/h1-4H,C1=CN=C(N=C1)C=O,CCOXWRVWKFVFDG-UHFFFAOYSA-N,5,0,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
13759526,1-Azabicyclo[3.3.1]nonane,125.21,C8H15N,"InChI=1S/C8H15N/c1-3-8-4-2-6-9(5-1)7-8/h8H,1-7H2",C1CC2CCCN(C1)C2,FMEHIMDNLRASDU-UHFFFAOYSA-N,4,1.5,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
13769849,"[(1S,2R,3S,6S,7S,9R,10S,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21+,22+,23+,24-,25+/m0/s1",C[C@H]1CC[C@@]2([C@@]3(C[C@@]4([C@]5([C@]([C@H]([C@@]3([C@]5([C@@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-GCCCBEIKSA-N,6,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
13776239,"Pyrene-1,2-diol",234.25,C16H10O2,"InChI=1S/C16H10O2/c17-13-8-11-5-4-9-2-1-3-10-6-7-12(16(13)18)15(11)14(9)10/h1-8,17-18H",C1=CC2=C3C(=C1)C=CC4=C3C(=CC(=C4O)O)C=C2,JMLIZQVKDDUDQE-UHFFFAOYSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
13783449,Dehydrocorticosterone,344.4,C21H28O4,"InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16?,19+,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4C(=O)CO)C,FUFLCEKSBBHCMO-IWBQTIMDSA-N,8,1.8,1,NA,NA,NA,NA,3,NA,NA,65,NA,NA,NA,NA,196,NA,NA,2,4
13783521,3-Butyl-4-methylphenol,164.24,C11H16O,"InChI=1S/C11H16O/c1-3-4-5-10-8-11(12)7-6-9(10)2/h6-8,12H,3-5H2,1-2H3",CCCCC1=C(C=CC(=C1)O)C,OKLNGCVEHOKJIY-UHFFFAOYSA-N,2,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13785700,"Oxychlordane, (-)-",423.7,C10H4Cl8O,"InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8-,9+/m1/s1",[C@H]12[C@H]([C@@H]([C@]3([C@@H]1O3)Cl)Cl)[C@@]4(C(=C([C@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl,VWGNQYSIWFHEQU-KGEUUOKHSA-N,10,4.2,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,NA,NA,2,2
13798887,"[2-[(2R,3R,4S)-3,4-Dihydroxyoxolan-2-yl]-2-hydroxyethyl] (E)-octadec-9-enoate",428.6,C24H44O6,"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9+/t20-,21?,23+,24+/m0/s1",CCCCCCCC/C=C/CCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O,NWGKJDSIEKMTRX-PPXBYEFYSA-N,12,6,1,1,NA,NA,NA,2,NA,NA,69,69,NA,NA,NA,138,NA,NA,3,4
13818790,"[(1S,2R,4S,7R,9R,10R,11S,12R)-11-Acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19+/m0/s1",CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-LVJXWLTRSA-N,6,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
13818792,"[(1S,2R,4S,10R,11S,12R)-11-Acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16?,17+,18+,19+/m0/s1",CC1=CC2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H](C([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-VRFZUTFKSA-N,5,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
13818795,Solaniol,382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17-,18+,19-/m0/s1",CC1=C[C@@H]2[C@](C[C@@H]1O)([C@@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-XERHNWJPSA-N,5,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
13818797,Neosolaniol,382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1",CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-WVJYZQHISA-N,10,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
13819069,"(1R,9S,12R,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30?,31+,32-,33+,34-,36+,37-,38-,39-,40+,44+/m0/s1",C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/C4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-YAEATEDNSA-N,5,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
13820511,Isorosmanol,346.4,C20H26O5,"InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1",CC(C)C1=C(C(=C2C(=C1)[C@@H]3[C@@H]([C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O,UXVPWKDITRJELA-CLWJZODNSA-N,7,3.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
13830819,"[(2R,3S,4R,5R)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32-,55-33-/t31?,34?,35?,36?,37?,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\\7/C(C(C(=CC8=N/C(=C(\\C4=N5)/C)/C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-YDZOLNSKSA-N,0,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
13831794,2-Iodobenzofuran,244.03,C8H5IO,InChI=1S/C8H5IO/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5H,C1=CC=C2C(=C1)C=C(O2)I,WIBOBANRAWSQLV-UHFFFAOYSA-N,3,3,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,179,NA,90,90,NA,3,4
13834145,"[(10R,11R)-10-[(14R,15S,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate",936.6,C41H28O26,"InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1",C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O,MMQXBTULXAEKQE-LVFBLPLOSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
13844278,CID 13844278,402.5,C23H30O6,"InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m1/s1",C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)O)OC)OC,FYSHYFPJBONYCQ-OLZOCXBDSA-N,5,4.9,4,NA,NA,1,NA,2,NA,NA,328,NA,NA,82,NA,164,NA,NA,3,7
13844705,Tetrahydropyrazine,84.12,C4H8N2,"InChI=1S/C4H8N2/c1-2-6-4-3-5-1/h1-2,5-6H,3-4H2",C1CNC=CN1,OQJVXNHMUWQQEW-UHFFFAOYSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13845974,"(1R,6R,13S)-16,17-Dimethoxy-6-propan-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",396.4,C23H24O6,"InChI=1S/C23H24O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,11,16,20-21H,8,10H2,1-4H3/t16-,20+,21+/m1/s1",CC(C)[C@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,DTFARBHXORYQBF-CZAAIQMYSA-N,4,4.2,NA,NA,1,7,NA,6,2,NA,NA,NA,83,582,NA,499,166,NA,4,16
13846207,N-Stearoyl-D-erythro-spinghosine,566,C36H71NO3,"InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35?/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(/C=C/CCCCCCCCCCCCC)O,VODZWWMEJITOND-GQDKQYCYSA-N,1,13.9,2,2,NA,NA,NA,2,NA,NA,172,172,NA,NA,NA,172,NA,NA,3,6
13854255,Ent-Spathulenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m1/s1",C[C@]1(CC[C@H]2[C@H]1[C@@H]3[C@@H](C3(C)C)CCC2=C)O,FRMCCTDTYSRUBE-HYFYGGESSA-N,5,3.1,2,NA,NA,1,NA,2,NA,NA,139,NA,NA,69,NA,139,NA,NA,3,5
13854258,Spatulenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12-,13+,15-/m0/s1",C[C@@]1(CC[C@@H]2[C@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O,FRMCCTDTYSRUBE-ARUSPNSKSA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
13854555,Monachosorin B,406.5,C26H30O4,"InChI=1S/C26H30O4/c1-14-10-19-13-20(26(30)25(19)15(2)21(14)6-8-27)12-18-11-17-4-5-23(29)24(17)16(3)22(18)7-9-28/h10-11,20,27-28H,4-9,12-13H2,1-3H3",CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CC3=C(C(=C4C(=C3)CCC4=O)C)CCO,MHRLIGSUOLNOPY-UHFFFAOYSA-N,1,3.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13855373,[(2S)-2-[[(2R)-2-Benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate,444.5,C27H28N2O4,"InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25+/m0/s1",CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3,VZPAURMDJZOGHU-LOSJGSFVSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
13859094,N-(3-[2-Furyl]acryloyl)-Phe-Phe,432.5,C25H24N2O5,"InChI=1S/C25H24N2O5/c28-23(14-13-20-12-7-15-32-20)26-21(16-18-8-3-1-4-9-18)24(29)27-22(25(30)31)17-19-10-5-2-6-11-19/h1-15,21-22H,16-17H2,(H,26,28)(H,27,29)(H,30,31)/b14-13+/t21-,22-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)/C=C/C3=CC=CO3,JAPJOLBDXOXSKE-WQICJITCSA-N,2,3,1,NA,1,1,NA,NA,1,NA,84,NA,84,84,NA,NA,84,NA,4,4
13863632,"[2,4,6-Tri(propan-2-yl)phenyl]phosphonic dichloride",321.2,C15H23Cl2OP,"InChI=1S/C15H23Cl2OP/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3",CC(C)C1=CC(=C(C(=C1)C(C)C)P(=O)(Cl)Cl)C(C)C,WUEAMTVQNGYLRI-UHFFFAOYSA-N,2,5.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13869716,"1H-Indole, 2-(4,5-dihydro-1H-imidazol-2-yl)-1-methyl-",199.25,C12H13N3,"InChI=1S/C12H13N3/c1-15-10-5-3-2-4-9(10)8-11(15)12-13-6-7-14-12/h2-5,8H,6-7H2,1H3,(H,13,14)",CN1C2=CC=CC=C2C=C1C3=NCCN3,LOFCLFKSYRAAFZ-UHFFFAOYSA-N,6,1.3,1,NA,1,NA,NA,1,NA,NA,100,NA,100,NA,NA,100,NA,NA,3,3
13880459,Cistanoside B,814.8,C37H50O20,"InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O,XSSFBGUVLPAGRS-RMKNXTFCSA-N,3,-1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13887344,Chembl4244597,516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25+/m1/s1",C1[C@H]([C@@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O,UFCLZKMFXSILNL-NSDNFNITSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
13889686,Isoverbascoside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+",CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,FNMHEHXNBNCPCI-QPJJXVBHSA-N,5,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
13889700,Z-Harpagoside,494.5,C24H30O11,"InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7-/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1",C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)OC(=O)/C=C\\C4=CC=CC=C4,KVRQGMOSZKPBNS-BCIAEHMOSA-N,2,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13893975,N-Acetyl-S-methyl-L-cysteine,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-4(8)7-5(3-11-2)6(9)10/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1",CC(=O)N[C@@H](CSC)C(=O)O,RYGLCORNOFFGTB-YFKPBYRVSA-N,5,-0.2,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
13894533,"(1S,2E,6E,10R)-3,7,11,11-Tetramethylbicyclo[8.1.0]undeca-2,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10-/t13-,14+/m1/s1",C/C/1=C/CC/C(=C\\[C@H]2[C@H](C2(C)C)CC1)/C,VPDZRSSKICPUEY-GQRSATBHSA-N,3,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
13894535,"(1S,2E,6E,10S)-3,7,11,11-Tetramethylbicyclo[8.1.0]undeca-2,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14-/m0/s1",C/C/1=C\\CC/C(=C/[C@H]2[C@@H](C2(C)C)CC1)/C,VPDZRSSKICPUEY-GXAHUOMZSA-N,1,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
13894537,Bicyclogermacrene,204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1",C/C/1=C\\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C,VPDZRSSKICPUEY-JEPMYXAXSA-N,6,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
13894762,"1,2,3,4-Tetrahydro",237.34,C17H19N,"InChI=1S/C17H19N/c1-16(2)13-8-9-17(16,3)15-12(13)10-11-6-4-5-7-14(11)18-15/h4-7,10,13H,8-9H2,1-3H3",CC1(C2CCC1(C3=NC4=CC=CC=C4C=C23)C)C,HQZWLRCOLKSIKZ-UHFFFAOYSA-N,2,4.5,1,NA,NA,1,NA,2,1,NA,84,NA,NA,84,NA,167,84,NA,4,5
13909684,Chikusetsusaponin iva,795,C42H66O14,"InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O,YOSRLTNUOCHBEA-SGVKAIFKSA-N,6,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
13916707,Ganoderic acid Mk,570.8,C34H50O7,"InChI=1S/C34H50O7/c1-19(30(38)39)10-12-26(40-21(3)35)20(2)25-18-28(37)34(9)24-11-13-27-31(5,6)29(41-22(4)36)15-16-32(27,7)23(24)14-17-33(25,34)8/h10-11,14,20,25-29,37H,12-13,15-18H2,1-9H3,(H,38,39)/b19-10+",CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(C/C=C(\\C)/C(=O)O)OC(=O)C,BCZACVDBVIYNMZ-VXLYETTFSA-N,4,6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
13918477,2-Oxo-kolavenic acid,318.4,C20H30O3,"InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h10-11,14,17H,6-9,12H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1",C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC(=O)C=C2C)C,SLMFLTPPPXRYHP-OHGCEXCKSA-N,2,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13919184,Tussilagone,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+",CC/C(=C/C(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-UKTHLTGXSA-N,5,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
13919185,Unii-95N0gbb2SX,390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1",CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-UUVDBSHOSA-N,5,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
13921353,Dioleoyl phosphatidylglycerol,775,C42H79O10P,"InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,DSNRWDQKZIEDDB-CLFAGFIQSA-N,5,12.5,4,NA,NA,4,NA,2,NA,NA,300,NA,NA,300,NA,150,NA,NA,3,10
13932764,Iminobispropylamine,114.19,C6H14N2,"InChI=1S/C6H14N2/c1-2-5-8-6-3-4-7/h4,7-8H,2-3,5-6H2,1H3",CCCNCCC=N,XYUINKARGUCCQJ-UHFFFAOYSA-N,2,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
13935024,cis-Zeatin riboside,351.36,C15H21N5O5,"InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1",C/C(=C/CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO,GOSWTRUMMSCNCW-BAJUWZQUSA-N,6,-0.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,80,NA,80,80,NA,3,3
13943286,Cycloastragenol,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29-,30+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-UOUCMYEWSA-N,7,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
13943287,Cyclogalegigenin,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-ODAITAILSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
13943288,CID 13943288,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28+,29-,30+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-LTTAEMHKSA-N,5,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
13943297,Astragaloside IV,785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-YLNUDOOFSA-N,9,1.3,8,2,NA,10,NA,12,NA,NA,477,119,NA,597,NA,716,NA,NA,4,32
13943299,Astragaloside A,785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39-,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-AUJDEUPOSA-N,5,1.3,8,2,NA,10,NA,12,NA,NA,477,119,NA,597,NA,716,NA,NA,4,32
13945489,Kamebakaurin,350.4,C20H30O5,"InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1",CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)CO)O)C,WHSUEVLJUHPROF-BIGDWJEQSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
13950623,4-Methyl-2-oxo-2H-chromene-3-carboxamide,203.19,C11H9NO3,"InChI=1S/C11H9NO3/c1-6-7-4-2-3-5-8(7)15-11(14)9(6)10(12)13/h2-5H,1H3,(H2,12,13)",CC1=C(C(=O)OC2=CC=CC=C12)C(=O)N,IVJCDOMMOHAXOP-UHFFFAOYSA-N,2,1.5,2,NA,NA,NA,NA,1,NA,NA,169,NA,NA,NA,NA,85,NA,NA,2,3
13956184,2-(Aminooxy)acetamide,90.08,C2H6N2O2,"InChI=1S/C2H6N2O2/c3-2(5)1-6-4/h1,4H2,(H2,3,5)",C(C(=O)N)ON,VTRGCUISDBTZIB-UHFFFAOYSA-N,3,-1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13962856,"(2R,3Ar,7S,7aS)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one",398.4,C20H30O8,"InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16+,17+,18+,20-/m1/s1",C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,GPHSJPVUEZFIDE-YITBWLPSSA-N,5,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
13962857,Ptaquiloside,398.4,C20H30O8,"InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1",C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@]([C@H]2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,GPHSJPVUEZFIDE-YVPLJZHISA-N,9,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
13962962,Hydrangenol 8-O-glucoside,418.4,C21H22O9,"InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1",C1C(OC(=O)C2=C1C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O,IKTPWMTZNXOEIV-VRKGAULQSA-N,5,0.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
13963319,"5,7-Dihydroxy-6-methylphthalide",180.16,C9H8O4,"InChI=1S/C9H8O4/c1-4-6(10)2-5-3-13-9(12)7(5)8(4)11/h2,10-11H,3H2,1H3",CC1=C(C=C2COC(=O)C2=C1O)O,KFOVHCBSJURLKO-UHFFFAOYSA-N,1,1.6,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
13965395,5alpha-Cholestan-6-one,386.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-20-17-25(28)24-11-6-7-15-26(24,4)23(20)14-16-27(21,22)5/h18-24H,6-17H2,1-5H3/t19-,20+,21-,22+,23+,24-,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCCC4)C)C,WSSZZUWWCXSGKJ-GRFPRMRASA-N,3,9.3,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
13966122,Rosmanol,346.4,C20H26O5,"InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1",CC(C)C1=C(C(=C2C(=C1)[C@@H]([C@@H]3[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O)O,LCAZOMIGFDQMNC-FORWCCJISA-N,6,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
13967857,b-Atlantone,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,14H,4,6-8,10H2,1-3H3",CC1=CCC(CC1)C(=C)CC(=O)C=C(C)C,LRDZCBICVMXPBB-UHFFFAOYSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
13969552,"(1R,3Ar,5aR,5bR,7aS,9S,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol",442.7,C30H50O2,"InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3",CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C,SWEUJTWPRYKNNX-UHFFFAOYSA-N,1,8.9,1,NA,NA,NA,NA,2,1,NA,89,NA,NA,NA,NA,177,89,NA,3,4
13969554,Glochidiol,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C,SWEUJTWPRYKNNX-DZEONHSJSA-N,3,8.9,1,NA,NA,NA,NA,2,1,NA,89,NA,NA,NA,NA,177,89,NA,3,4
13970119,Vasicinolone,218.21,C11H10N2O3,"InChI=1S/C11H10N2O3/c14-6-1-2-8-7(5-6)11(16)13-4-3-9(15)10(13)12-8/h1-2,5,9,14-15H,3-4H2",C1CN2C(=NC3=C(C2=O)C=C(C=C3)O)C1O,MKNHUAILAQZBTQ-UHFFFAOYSA-N,3,0,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
13981634,(3-Cyclohexylcyclopentyl)cyclohexane,234.4,C17H30,"InChI=1S/C17H30/c1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15/h14-17H,1-13H2",C1CCC(CC1)C2CCC(C2)C3CCCCC3,UEPGKEXXIQJJIP-UHFFFAOYSA-N,3,7.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13987051,"[17-Acetyloxy-8-(furan-3-yl)-4,12-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate",584.7,C33H44O9,"InChI=1S/C33H44O9/c1-8-16(2)30(37)42-24-13-23(40-18(4)34)31(5)15-39-27-28(31)32(24,6)22-12-25(35)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,7)29(27)36/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+",C/C=C(\\C)/C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3O)C)C)C6=COC=C6)O)C)C)OC(=O)C,KQNNSYZQMSOOQH-LZYBPNLTSA-N,3,3.3,6,1,NA,NA,NA,6,NA,NA,466,78,NA,NA,NA,466,NA,NA,3,13
13987052,"[(1R,2S,11R,12S,13R,16R,17R,19S)-17-Acetyloxy-8-(furan-3-yl)-4,12-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate",584.7,C33H44O9,"InChI=1S/C33H44O9/c1-8-16(2)30(37)42-24-13-23(40-18(4)34)31(5)15-39-27-28(31)32(24,6)22-12-25(35)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,7)29(27)36/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20?,21?,22-,23+,24-,25?,27+,28?,29+,31+,32-,33+/m0/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3C2[C@]1([C@@H]4CC(OC5CC(C(=C5[C@@]4([C@@H]3O)C)C)C6=COC=C6)O)C)C)OC(=O)C,KQNNSYZQMSOOQH-NQUOODKUSA-N,4,3.3,6,1,NA,NA,NA,6,NA,NA,466,78,NA,NA,NA,466,NA,NA,3,13
13988278,"{34-Hydroxy-40-[(3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-[2-(sulfooxy)ethyl]-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.0^{3,25}.0^{5,22}.0^{7,20}.0^{9,18}.0^{11,16}.0^{31,48}.0^{33,46}.0^{35,44}.0^{37,42}]nonatetracontan-14-yl}oxidanesulfonic acid",1143.4,C55H82O21S2,"InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+",CC1CCC2(C(CC3C(O2)(CCC4C(O3)CC5C(O4)CC6C(O5)CC7C(O6)CC(C(O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)OC8C1OC9C(C8)OC1CC2C(CC(=C)C(O2)C(C)(/C=C/C(=C)CC=C)O)OC1(C9O)C)C,HCYDZFJGUKMTQB-NTCAYCPXSA-N,8,3.4,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
13988476,"3-Hydroxy-5alpha,3alpha-(epoxymethano)tetrahydro-2H-pyran-2-one",144.12,C6H8O4,"InChI=1S/C6H8O4/c7-5-6(8)1-4(2-9-5)10-3-6/h4,8H,1-3H2/t4-,6+/m0/s1",C1[C@H]2COC(=O)[C@@]1(CO2)O,UQAWOOIZSRDPLA-UJURSFKZSA-N,2,-0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
13991587,Lithospermic acid B,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31+,32-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-ZQDRKSDISA-N,6,4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
13991589,Schembl21325114,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-FTNWOIIGSA-N,5,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
13991590,Salvianolic acid C,492.4,C26H20O10,"InChI=1S/C26H20O10/c27-17-5-1-13(9-20(17)30)10-23(26(33)34)35-24(32)8-4-14-2-7-19(29)25-16(14)12-22(36-25)15-3-6-18(28)21(31)11-15/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)O)O,GCJWPRRNLSHTRY-VURDRKPISA-N,7,4.1,3,NA,NA,NA,NA,1,NA,NA,234,NA,NA,NA,NA,78,NA,NA,2,4
13991616,Keto-Deoxy-Nonulonic acid,268.22,C9H16O9,"InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1",C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O,CLRLHXKNIYJWAW-QBTAGHCHSA-N,4,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
13992063,"4,9-Anhydrotetrodotoxin",301.25,C11H15N3O7,"InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3-,4+,5+,6-,7-,9-,10-,11-/m0/s1",C([C@@]1([C@H]2[C@H]3[C@H]4N=C(N[C@]35[C@H]([C@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O,STNXQECXKDMLJK-VCNAZCSNSA-N,4,-4.9,1,NA,1,NA,NA,1,NA,NA,90,NA,90,NA,NA,90,NA,NA,3,3
13993928,"Methyl (1R,15R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate",336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19?,21-/m0/s1",CCC1=C[C@H]2C[C@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,CMKFQVZJOWHHDV-CRWSDSFCSA-N,4,2.8,3,1,NA,NA,NA,NA,NA,NA,223,74,NA,NA,NA,NA,NA,NA,2,4
13997310,n'-Nitro-l-arginine methyl ester,233.23,C7H15N5O4,"InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-11(7(9)10)12(14)15/h5H,2-4,8H2,1H3,(H3,9,10)/t5-/m0/s1",COC(=O)[C@H](CCCN(C(=N)N)[N+](=O)[O-])N,OOLXFVMDIXZMAF-YFKPBYRVSA-N,2,-0.9,2,1,NA,3,NA,7,1,NA,119,59,NA,178,NA,416,59,NA,5,14
13999802,"4H-1,4-Benzooxazine",133.15,C8H7NO,"InChI=1S/C8H7NO/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6,9H",C1=CC=C2C(=C1)NC=CO2,QDUHQAQMOAHLRW-UHFFFAOYSA-N,3,1.7,1,NA,1,1,NA,1,NA,NA,84,NA,84,84,NA,84,NA,NA,4,4
14009349,Calcium ionophore,685,C38H72N2O8,"InChI=1S/C38H72N2O8/c1-7-45-37(43)27-23-19-15-11-9-13-17-21-25-29-39(5)35(41)31-47-33(3)34(4)48-32-36(42)40(6)30-26-22-18-14-10-12-16-20-24-28-38(44)46-8-2/h33-34H,7-32H2,1-6H3/t33-,34-/m1/s1",CCOC(=O)CCCCCCCCCCCN(C)C(=O)CO[C@H](C)[C@@H](C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC,CJAONIOAQZUHPN-KKLWWLSJSA-N,5,8.9,36,NA,1,4,NA,28,1,1,1829,NA,51,203,NA,1423,51,51,6,71
14014430,(-)-beta-Curcumene,204.35,C15H24,"InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1",CC1=CCC(=CC1)[C@H](C)CCC=C(C)C,JXZQZARENYGJMK-CQSZACIVSA-N,6,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
14018348,Boeravinone B,312.27,C17H12O6,"InChI=1S/C17H12O6/c1-7-9(18)6-11-13(14(7)19)15(20)12-8-4-2-3-5-10(8)23-17(21)16(12)22-11/h2-6,17-19,21H,1H3",CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=CC=CC=C4OC3O)O,YVVDYYFGAWQOGB-UHFFFAOYSA-N,8,2.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
14019060,"2,4,6-Cycloheptatrien-1-one, 2,3,5,7-tetrakis(acetyloxy)-",338.27,C15H14O9,"InChI=1S/C15H14O9/c1-7(16)21-11-5-12(22-8(2)17)14(20)15(24-10(4)19)13(6-11)23-9(3)18/h5-6H,1-4H3",CC(=O)OC1=CC(=C(C(=O)C(=C1)OC(=O)C)OC(=O)C)OC(=O)C,ZAJFQQVFVBRMMY-UHFFFAOYSA-N,3,0.5,1,1,NA,NA,NA,NA,NA,1,77,77,NA,NA,NA,NA,NA,77,3,3
14030006,Castor oil,933.4,C57H104O9,"InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-",CCCCCCC(O)C/C=C\\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\\CC(O)CCCCCC)COC(=O)CCCCCCC/C=C\\CC(O)CCCCCC,ZEMPKEQAKRGZGQ-AAKVHIHISA-N,13,17.8,12,1,1,2,NA,4,NA,NA,619,52,52,103,NA,206,NA,NA,5,20
14032966,Luteolin-7-O-rutinoside,610.5,C27H30O16,"InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-8-18-21(34)23(36)25(38)27(43-18)40-10-4-13(31)19-14(32)6-15(41-16(19)5-10)9-1-2-11(29)12(30)3-9/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18+,20+,21+,22?,23-,24-,25+,26-,27?/m0/s1",C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H](C([C@@H]([C@@H](O5)CO)O)O)O)O)O)O)O)O)O,LDTDRTSKWGQBAA-XPKAMZHISA-N,2,-1.6,2,2,NA,NA,NA,2,NA,NA,168,168,NA,NA,NA,168,NA,NA,3,6
14033983,Karanjachromene,334.4,C21H18O4,"InChI=1S/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3",CC1(C=CC2=C(O1)C=CC3=C2OC(=C(C3=O)OC)C4=CC=CC=C4)C,QCLBGWSAIHOGCA-UHFFFAOYSA-N,6,4.3,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
14034152,"(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R)-6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol",595.5,C27H31O15,"InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O)O,USNPULRDBDVJAO-NZWYMVNKSA-O,0,NULL,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,1,2
14034912,Prim-O-glucosylcimifugin,468.4,C22H28O11,"InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1",CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,XIUVHOSBSDYXRG-UVTAEQIVSA-N,5,-0.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
14036559,Akebonic Acid,440.7,C29H44O3,"InChI=1S/C29H44O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h7,20-23,30H,1,8-17H2,2-6H3,(H,31,32)/t20-,21-,22+,23-,26-,27+,28+,29-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)C)O,XWVVPZWKCNXREE-VSQYQUPVSA-N,5,6.2,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
14037245,"5-Hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one",608.5,C28H32O15,"InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3",COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O,QTVAYNGFFDZGDR-UHFFFAOYSA-N,3,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
14038306,"(5E)-4-(Carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid",390.34,C16H22O11,"InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+",C/C=C/1\\C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O,PNMNSRMFRJNZFD-QHHAFSJGSA-N,2,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
14038405,"(5S,6S,7As)-6-Ethenyl-5,6,7,7a-tetrahydro-3,6-dimethyl-5-(1-methylethenyl)-2(4H)-benzofuranone",232.32,C15H20O2,"InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13-,15+/m0/s1",CC1=C2C[C@H]([C@](C[C@@H]2OC1=O)(C)C=C)C(=C)C,IEOHWPUTLCTSCQ-KCQAQPDRSA-N,4,3.5,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
14044068,"5H-[1]Benzopyrano[2,3-c]pyridine",183.21,C12H9NO,"InChI=1S/C12H9NO/c1-2-4-11-9(3-1)7-10-5-6-13-8-12(10)14-11/h1-6,8H,7H2",C1C2=C(C=NC=C2)OC3=CC=CC=C31,IYFHLNFKUVWJHB-UHFFFAOYSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14048405,4-Hydroxynonanal,158.24,C9H18O2,"InChI=1S/C9H18O2/c1-2-3-4-6-9(11)7-5-8-10/h8-9,11H,2-7H2,1H3",CCCCCC(CCC=O)O,JKDRLGCUTJVKCE-UHFFFAOYSA-N,5,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
14049689,Trappsol Cyclo,1541.5,C63H112O42,"InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,5",CC(COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O,ODLHGICHYURWBS-LKONHMLTSA-N,8,-13,11,NA,NA,2,NA,15,1,NA,640,NA,NA,116,NA,872,58,NA,4,29
14057128,"1,2-Dioleoyl-sn-glycerol-3-phosphate",701,C39H73O8P,"InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,MHUWZNTUIIFHAS-DSSVUWSHSA-N,8,13.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,1,2
14059198,Z-Phe-Arg,455.5,C23H29N5O5,"InChI=1S/C23H29N5O5/c24-22(25)26-13-7-12-18(21(30)31)27-20(29)19(14-16-8-3-1-4-9-16)28-23(32)33-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,27,29)(H,28,32)(H,30,31)(H4,24,25,26)/t18-,19-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)OCC2=CC=CC=C2,XHGIWCXAACQYGK-OALUTQOASA-N,4,0.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
14077784,"(2S)-2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-19-Amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid",721.8,C34H59NO15,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22-,23-,24+,25+,26-,27-,32+/m0/s1",CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O,UVBUBMSSQKOIBE-NDFMDLIYSA-N,10,-0.5,3,1,NA,1,NA,11,NA,NA,170,57,NA,57,NA,623,NA,NA,4,16
14078639,"6,8-Di-O-methylaverufin",396.4,C22H20O7,"InChI=1S/C22H20O7/c1-22-6-4-5-13(28-22)18-15(29-22)9-12-17(21(18)25)20(24)16-11(19(12)23)7-10(26-2)8-14(16)27-3/h7-9,13,25H,4-6H2,1-3H3",CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)OC,UOWSTUZKQCORDT-UHFFFAOYSA-N,6,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
14078847,"[(1S,3S,5E,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20-,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C\\C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-ZVHDYJKJSA-N,7,4,30,5,NA,1,NA,10,NA,NA,1824,304,NA,61,NA,608,NA,NA,4,46
14079439,Bonducellin,282.29,C17H14O4,"InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+",COC1=CC=C(C=C1)/C=C/2\\COC3=C(C2=O)C=CC(=C3)O,DLQSYZMPSWHYMW-XYOKQWHBSA-N,5,3,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
14081290,(20R)-Ginsenoside Rh2,622.9,C36H62O8,"InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)C,CKUVNOCSBYYHIS-UHFFFAOYSA-N,6,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
14081907,Bartsioside,330.33,C15H22O8,"InChI=1S/C15H22O8/c16-5-8-2-1-7-3-4-21-14(10(7)8)23-15-13(20)12(19)11(18)9(6-17)22-15/h2-4,7,9-20H,1,5-6H2/t7-,9+,10+,11+,12-,13+,14-,15-/m0/s1",C1C=C([C@H]2[C@@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO,FCHJZJFIDNMNBS-DNRYLMBSSA-N,1,-1.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
14086211,N-Phenyl,390.4,C25H18N4O,InChI=1S/C25H18N4O/c1-3-9-19(10-4-1)25(26-20-11-5-2-6-12-20)30-22-17-15-21(16-18-22)29-27-23-13-7-8-14-24(23)28-29/h1-18H,C1=CC=C(C=C1)C(=NC2=CC=CC=C2)OC3=CC=C(C=C3)N4N=C5C=CC=CC5=N4,QQCWKXKLURKHMJ-UHFFFAOYSA-N,1,6.6,2,NA,NA,3,NA,2,1,NA,145,NA,NA,218,NA,145,73,NA,4,8
14087329,"N-(2,3-Dihydro-1H-inden-1-yl)hydroxylamine",149.19,C9H11NO,"InChI=1S/C9H11NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-11H,5-6H2",C1CC2=CC=CC=C2C1NO,UQNKNMRWWXHHFX-UHFFFAOYSA-N,2,1.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
14094985,Ethylenediamine tetraacetate,292.24,C10H16N2O8,"InChI=1S/C10H16N2O8/c1-7(13)17-11(18-8(2)14)5-6-12(19-9(3)15)20-10(4)16/h5-6H2,1-4H3",CC(=O)ON(CCN(OC(=O)C)OC(=O)C)OC(=O)C,YHGREDQDBYVEOS-UHFFFAOYSA-N,2,0.6,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,69,NA,69,NA,69,3,3
14104301,Epicatechin 3-glucoside,452.4,C21H24O11,"InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2",C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O,YOVYWMDLYSJYPO-UHFFFAOYSA-N,4,-1.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
14107712,Physostigmine Carbamate 15b,275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13?,15-/m1/s1",C[C@]12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,PIJVFDBKTWXHHD-AWKYBWMHSA-N,7,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
14109402,"6-(7,15-Dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid",516.7,C30H44O7,"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)",CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C)O,DYOKDAQBNHPJFD-UHFFFAOYSA-N,6,2.2,3,NA,NA,1,NA,1,NA,NA,223,NA,NA,74,NA,74,NA,NA,3,5
14112901,Hexan-1-imine,99.17,C6H13N,"InChI=1S/C6H13N/c1-2-3-4-5-6-7/h6-7H,2-5H2,1H3",CCCCCC=N,SNWZOWCCZGQOGX-UHFFFAOYSA-N,3,1.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
14119507,4H-1-Benzopyran-4-thione,162.21,C9H6OS,InChI=1S/C9H6OS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,C1=CC=C2C(=C1)C(=S)C=CO2,FLGZHHJNRZUPIL-UHFFFAOYSA-N,2,2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
14128697,Glutathione palmitamide,545.7,C26H47N3O7S,"InChI=1S/C26H47N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(30)28-20(26(35)36)16-17-23(31)29-21(19-37)25(34)27-18-24(32)33/h20-21,37H,2-19H2,1H3,(H,27,34)(H,28,30)(H,29,31)(H,32,33)(H,35,36)/t20-,21-/m0/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O,OPZUFCSODCAIIR-SFTDATJTSA-N,4,5.4,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
14134838,"(Z)-7-[(1S,4R,5R,6S)-6-[(E,3R)-3-Hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid",350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m0/s1",CCCCC[C@H](/C=C/[C@@H]1[C@@H]2C[C@H]([C@H]1C/C=C\\CCCC(=O)O)CO2)O,LQANGKSBLPMBTJ-WEHMOUSJSA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
14135085,5alpha-Androstanediol,292.5,C19H32O2,"InChI=1S/C19H32O2/c1-17-11-8-15-13(14(17)5-6-16(17)20)7-12-19(21)10-4-3-9-18(15,19)2/h13-16,20-21H,3-12H2,1-2H3/t13-,14-,15-,16-,17-,18+,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]4([C@@]3(CCCC4)C)O,PPFACNUFBRJTNH-WRYXYBQESA-N,4,3.9,2,NA,NA,NA,NA,1,NA,NA,171,NA,NA,NA,NA,85,NA,NA,2,3
14136851,Oleuroside,540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,13-14,18,20-22,24-28,30-32H,1,6-7,9-10H2,2H3",COC(=O)C1=COC(C(C1CC(=O)OCCC2=CC(=C(C=C2)O)O)C=C)OC3C(C(C(C(O3)CO)O)O)O,WWKVQWHAWPZZDB-UHFFFAOYSA-N,4,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14136859,Ligstroside,524.5,C25H32O12,"InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1",C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)O,GMQXOLRKJQWPNB-MVVLSVRYSA-N,5,-0.1,2,NA,NA,NA,NA,3,NA,NA,154,NA,NA,NA,NA,231,NA,NA,2,5
14147354,Cyclo[DL-OAla-Val-D-OVal-D-Val-OAla-Val-D-OVal-D-Val-OAla-Val-D-OVal-D-Val],1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33?,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1",C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)OC(C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-ZJUJSLGGSA-N,8,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
14157112,6-Amino-2-cyanobenzothiazole,175.21,C8H5N3S,"InChI=1S/C8H5N3S/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,10H2",C1=CC2=C(C=C1N)SC(=N2)C#N,ZOHSEULTWOYIMS-UHFFFAOYSA-N,5,1.7,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
14159747,"2',3'-Dihydroxy-4',6'-dimethoxychalcone",300.3,C17H16O5,"InChI=1S/C17H16O5/c1-21-13-10-14(22-2)16(19)17(20)15(13)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+",COC1=CC(=C(C(=C1C(=O)/C=C/C2=CC=CC=C2)O)O)OC,IAYOHSHBLLHXFB-CMDGGOBGSA-N,7,3.5,1,NA,NA,3,NA,2,NA,NA,88,NA,NA,263,NA,175,NA,NA,3,6
14160543,Gibberellin A100,364.4,C20H28O6,"InChI=1S/C20H28O6/c1-10-14(21)20-9-19(10,26)8-5-11(20)17(2)6-4-7-18(3,16(24)25)13(17)12(20)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)",CC12CCCC(C1C(C34C2CCC(C3)(C(=C)C4O)O)C(=O)O)(C)C(=O)O,GWJAUARFGPKLMT-UHFFFAOYSA-N,3,1.1,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
14161394,Saringosterol,428.7,C29H48O2,"InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1",C[C@H](CCC(C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,OPGVEUGCNGNPSX-SVSQYMGHSA-N,7,7.4,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,NA,NA,NA,NA,NA,1,3
14162621,Atalantoflavone,336.3,C20H16O5,"InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3",CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)C,YEUHAZULDUVZLA-UHFFFAOYSA-N,9,3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
14162622,Racemoflavone,366.4,C21H18O6,"InChI=1S/C21H18O6/c1-21(2)7-6-12-17(27-21)10-15(24)19-14(23)9-16(26-20(12)19)11-4-5-13(22)18(8-11)25-3/h4-10,22,24H,1-3H3",CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)C,AGOMJPUUTGWSSH-UHFFFAOYSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14163819,Senbusine C,453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3",CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-UHFFFAOYSA-N,4,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
14177630,CID 14177630,728.4,C38H48ClN2O6S2,"InChI=1S/C38H47ClN2O6S2/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47)/p+1",CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\\4/C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)/CCC3)Cl)CCCCS(=O)(=O)O)C,HDEMJFRQENFOCB-UHFFFAOYSA-O,1,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
14177661,"Tetradecyl 2,3-dihydroxybenzoate",350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-21(24)18-15-14-16-19(22)20(18)23/h14-16,22-23H,2-13,17H2,1H3",CCCCCCCCCCCCCCOC(=O)C1=C(C(=CC=C1)O)O,MSEMTQOADPAERG-UHFFFAOYSA-N,4,9.7,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
14178745,Cysteinyldopa,316.33,C12H16N2O6S,"InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1",C1=C(C=C(C(=C1O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N,SXISMOAILJWTID-BQBZGAKWSA-N,5,-5.2,2,1,NA,5,NA,1,2,NA,151,75,NA,377,NA,75,134,NA,5,11
14179008,"2-[(2r)-Butan-2-Yl]-4-{4-[4-(4-{[(2r,4s)-2-(2,4-Dichlorophenyl)-2-(1h-1,2,4-Triazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl]methoxy}phenyl)piperazin-1-Yl]phenyl}-2,4-Dihydro-3h-1,2,4-Triazol-3-One",705.6,C35H38Cl2N8O4,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1",CC[C@@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,VHVPQPYKVGDNFY-DFMJLFEVSA-N,15,5.7,1,NA,NA,1,NA,1,NA,NA,43,NA,NA,43,NA,43,NA,NA,3,3
14179013,"2-[(2S)-Butan-2-yl]-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one",705.6,C35H38Cl2N8O4,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31-,35-/m0/s1",CC[C@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,VHVPQPYKVGDNFY-TUJWMRSMSA-N,14,5.7,1,NA,NA,1,NA,1,NA,NA,43,NA,NA,43,NA,43,NA,NA,3,3
14181654,Ganglioside GT1b,2129.3,C95H165N5O47,InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58,CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,LEZNRPFLOGYEIO-QSEDPUOVSA-N,6,-0.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
14181658,N-Acetyl-Ser-Asp-Lys-Pro,487.5,C20H33N5O9,"InChI=1S/C20H33N5O9/c1-11(27)22-14(10-26)18(31)24-13(9-16(28)29)17(30)23-12(5-2-3-7-21)19(32)25-8-4-6-15(25)20(33)34/h12-15,26H,2-10,21H2,1H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)(H,33,34)/t12-,13+,14-,15-/m0/s1",CC(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,HJDRXEQUFWLOGJ-XGUBFFRZSA-N,5,-5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
14185569,Tripalmitoyl-s-glycerylcysteine,910.5,C54H103NO7S,"InChI=1S/C54H103NO7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(56)55-50(54(59)60)48-63-47-49(62-53(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,55,56)(H,59,60)/t49-,50+/m1/s1",CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)O,PZFZLRNAOHUQPH-DJBVYZKNSA-N,4,21.6,3,1,NA,1,NA,1,NA,NA,203,68,NA,68,NA,68,NA,NA,4,6
14187109,"16alpha-Hydroxyandrost-1,4-dien-3,17-dione",300.4,C19H24O3,"InChI=1S/C19H24O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h5,7,9,13-16,21H,3-4,6,8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=CC(=O)C=C[C@]34C,LBQYQKHFIRJROO-NBBHSKLNSA-N,1,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14191225,Quinatic acid,456.7,C29H44O4,"InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m0/s1",C[C@]12CC[C@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(=C)CC5)C(=O)O)C)C)(C)CO)O,FKUBIEWSGBVADJ-HAFRZABSSA-N,1,5.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
14193399,Glaucocalyxin B,374.5,C22H30O5,"InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1",CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@@H](C[C@H]4[C@]3(CCC(=O)C4(C)C)C)O)C(=O)C2=C,LSUXOKVMORWDLT-KEXKRWMXSA-N,6,2.3,3,2,NA,1,NA,3,NA,NA,260,173,NA,87,NA,260,NA,NA,4,9
14217092,Nodularin,825,C41H60N8O10,"InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1",C/C=C\\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O,IXBQSRWSVIBXNC-HSKGSTCASA-N,14,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
14217214,Tyr-Val-Pro-Leu-Phe-Pro,734.9,C39H54N6O8,"InChI=1S/C39H54N6O8/c1-23(2)20-29(35(48)42-30(22-25-10-6-5-7-11-25)37(50)45-19-9-13-32(45)39(52)53)41-36(49)31-12-8-18-44(31)38(51)33(24(3)4)43-34(47)28(40)21-26-14-16-27(46)17-15-26/h5-7,10-11,14-17,23-24,28-33,46H,8-9,12-13,18-22,40H2,1-4H3,(H,41,49)(H,42,48)(H,43,47)(H,52,53)/t28-,29-,30-,31-,32-,33-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)N,QTYZNTWRRUCNOO-FSJACQRISA-N,3,1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
14219873,"Pyridazine, 4-nitro-",125.09,C4H3N3O2,InChI=1S/C4H3N3O2/c8-7(9)4-1-2-5-6-3-4/h1-3H,C1=CN=NC=C1[N+](=O)[O-],IKASFIMUPSVCMG-UHFFFAOYSA-N,3,-0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14232703,Retinoyl CoA,1050,C41H62N7O17P3S,"InChI=1S/C41H62N7O17P3S/c1-25(13-14-28-27(3)12-9-16-40(28,4)5)10-8-11-26(2)20-31(50)69-19-18-43-30(49)15-17-44-38(53)35(52)41(6,7)22-62-68(59,60)65-67(57,58)61-21-29-34(64-66(54,55)56)33(51)39(63-29)48-24-47-32-36(42)45-23-46-37(32)48/h8,10-11,13-14,20,23-24,29,33-35,39,51-52H,9,12,15-19,21-22H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b11-8+,14-13+,25-10+,26-20+/t29-,33-,34-,35?,39-/m1/s1",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)/C)/C,GREHPZMOJNYZIO-QXBAZQDESA-N,6,0.5,1,NA,NA,NA,NA,3,NA,NA,68,NA,NA,NA,NA,203,NA,NA,2,4
14236566,Bavachin,324.4,C20H20O4,"InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1",CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C,OAUREGNZECGNQS-IBGZPJMESA-N,7,4.1,2,NA,NA,1,NA,1,NA,NA,159,NA,NA,79,NA,79,NA,NA,3,4
14236711,Lycium substance B,454.6,C28H38O5,"InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C,ZTEVDTFJUUJBLP-MBMSZCMESA-N,5,4.7,2,NA,1,2,NA,3,NA,NA,171,NA,85,171,NA,256,NA,NA,4,8
14236712,Withanolide B,454.6,C28H38O5,"InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3",CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C,ZTEVDTFJUUJBLP-UHFFFAOYSA-N,5,4.7,2,NA,1,2,NA,3,NA,NA,171,NA,85,171,NA,256,NA,NA,4,8
14239569,Hypargenin E,316.4,C20H28O3,"InChI=1S/C20H28O3/c1-11(2)12-6-7-14-13(17(12)23)10-15(21)18-19(3,4)9-8-16(22)20(14,18)5/h6-7,11,15,18,21,23H,8-10H2,1-5H3/t15-,18+,20+/m1/s1",CC(C)C1=C(C2=C(C=C1)[C@@]3([C@@H]([C@@H](C2)O)C(CCC3=O)(C)C)C)O,WGKAHSPNQGHVFU-BPAFIMBUSA-N,2,3.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
14240392,Curcumol,236.35,C15H24O2,"InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1",C[C@H]1CC[C@@H]2[C@]13C[C@H]([C@](O3)(CC2=C)O)C(C)C,QRMPRVXWPCLVNI-YYFQZIEXSA-N,8,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
14240934,Hupehenine,415.7,C27H45NO2,"InChI=1S/C27H45NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-26,29-30H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1",C[C@H]1CC[C@H]2[C@@H]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)C,NEMWYOKGHGSVSC-MSSYMPDSSA-N,4,5.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,96,NA,NA,NA,96,2,2
14241091,Pulchellin C,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-7-9-4-10-8(2)13(17)11(16)5-15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11-,12-,13-,15-/m1/s1",C[C@]12C[C@H]([C@@H](C(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O)O,IHJJQRWGZDGKAE-AOWZIMASSA-N,2,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14246795,2H-Pyrrol-2-one,81.07,C4H3NO,InChI=1S/C4H3NO/c6-4-2-1-3-5-4/h1-3H,C1=CC(=O)N=C1,VIXWGKYSYIBATJ-UHFFFAOYSA-N,4,-0.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
14261773,Fluorenylmethyl chloroformate,258.7,C15H11ClO2,"InChI=1S/C15H11ClO2/c16-15(17)18-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13/h1-7H,8-9H2",C1C2=CC=CC=C2C3=CC=CC(=C31)COC(=O)Cl,LQVMZVKOVPITOO-UHFFFAOYSA-N,2,5.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
14274616,Pyrraline,254.28,C12H18N2O4,"InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18)",C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO,VTYFITADLSVOAS-UHFFFAOYSA-N,5,-3,7,NA,NA,2,NA,7,1,1,499,NA,NA,143,NA,499,71,71,5,18
14274715,"(S)-2-Amino-3-(3,4-dihydroxyphenyl)propanamide",196.2,C9H12N2O3,"InChI=1S/C9H12N2O3/c10-6(9(11)14)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,12-13H,3,10H2,(H2,11,14)/t6-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)N)N)O)O,DXOJUCNAHCVBRU-LURJTMIESA-N,2,-1.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
14275523,Meso-hexamethyl propylene amine oxime (meso-HMPAO),272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10+",C[C@@H](NCC(CN[C@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C,BPNZYADGDZPRTK-DKTDWWBYSA-N,5,1.4,16,8,NA,3,NA,NA,NA,6,1142,571,NA,214,NA,NA,NA,428,4,33
14284432,Asperosaponin VI,929.1,C47H76O18,"InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3",CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C,CCRXMHCQWYVXTE-UHFFFAOYSA-N,3,0.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
14284436,CID 14284436,929.1,C47H76O18,"InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O,CCRXMHCQWYVXTE-HMRSNRLKSA-N,3,0.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
14299393,"3,3'-Dioctadecyl-1,1'-methylenebis(4,1-phenylene)diurea",789.3,C51H88N4O2,"InChI=1S/C51H88N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-52-50(56)54-48-39-35-46(36-40-48)45-47-37-41-49(42-38-47)55-51(57)53-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-45H2,1-2H3,(H2,52,54,56)(H2,53,55,57)",CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)NCCCCCCCCCCCCCCCCCC,IHBLBMDDUQOYLA-UHFFFAOYSA-N,4,19.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14308881,"Stigmast-4-ee-3,6-dione",426.7,C29H46O2,"InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3",CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C)C(C)C,UVFOCYGYACXLAY-UHFFFAOYSA-N,4,8.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
14312562,Citroside B,386.4,C19H30O8,"InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1",CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,XTODSGVDHGMKSN-SIEIHWOKSA-N,5,-1.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
14312736,"4,10-Aromadendranediol",238.37,C15H26O2,"InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m1/s1",C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@H]1CC[C@]3(C)O)O,DWNPMJOWAWGIMM-HTKHVQBFSA-N,5,2.3,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
14320457,4-((Diethylamino)methyl)phenol,179.26,C11H17NO,"InChI=1S/C11H17NO/c1-3-12(4-2)9-10-5-7-11(13)8-6-10/h5-8,13H,3-4,9H2,1-2H3",CCN(CC)CC1=CC=C(C=C1)O,MAFHOFLRHFJFSE-UHFFFAOYSA-N,3,2.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
14331431,Heptadecadienylcatechol,344.5,C23H36O2,"InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h6-7,9-10,17,19-20,24-25H,2-5,8,11-16,18H2,1H3/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC=C1)O)O,ALEDXSBPMQVUIV-HZJYTTRNSA-N,4,8.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
14334316,"(1S,9R,13R,21S)-17-(6-Hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol",628.7,C39H32O8,"InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3/t26-,27-,36-,39+/m0/s1",CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C,GOBAQYCCUYZMJY-MXYUXXKOSA-N,3,7.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
14345581,"[3,4,5-Trihydroxy-6-[4-(3-oxobutyl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate",478.4,C23H26O11,"InChI=1S/C23H26O11/c1-11(24)2-3-12-4-6-14(7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,17,19-21,23,25-30H,2-3,10H2,1H3",CC(=O)CCC1=CC=C(C=C1)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O,BJYRNIFAMMOVGW-UHFFFAOYSA-N,5,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
14353730,"(8E,10E)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione",875,C47H70O15,"InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3/b10-9+,26-20+",CC1CCOC(C1O)(C2CC3C(O2)/C=C/C(=C/C(CC4(CCC(O4)C56CCC(O5)(CC(O6)C7C(=O)CC(O7)(C(C8CCC9(O8)CCCC(O9)C(C(=O)O3)C)O)C)CO)C)C)/C)O,KJWMGLBVDNMNQW-GVLZMTCSSA-N,5,2.8,1,NA,NA,NA,NA,2,NA,NA,77,NA,NA,NA,NA,154,NA,NA,2,3
14367004,5-Hydroxymethylcytidine,273.24,C10H15N3O6,"InChI=1S/C10H15N3O6/c11-8-4(2-14)1-13(10(18)12-8)9-7(17)6(16)5(3-15)19-9/h1,5-7,9,14-17H,2-3H2,(H2,11,12,18)/t5-,6-,7-,9-/m1/s1",C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)CO,NFEXJLMYXXIWPI-JXOAFFINSA-N,4,-2.7,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
14367026,5-Methoxycarbonylmethyl-2-thiouridine,332.33,C12H16N2O7S,"InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/t6-,8-,9-,11-/m1/s1",COC(=O)CC1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,HLZXTFWTDIBXDF-PNHWDRBUSA-N,4,-1.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
14367236,2-(2-Oxoindolin-4-yl)acetic acid,191.18,C10H9NO3,"InChI=1S/C10H9NO3/c12-9-5-7-6(4-10(13)14)2-1-3-8(7)11-9/h1-3H,4-5H2,(H,11,12)(H,13,14)",C1C2=C(C=CC=C2NC1=O)CC(=O)O,QLRIVXOWYWNENI-UHFFFAOYSA-N,2,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
14378578,Polyfothine,255.27,C15H13NO3,"InChI=1S/C15H13NO3/c1-8-4-5-16-14-9-6-11(18-2)12(19-3)7-10(9)15(17)13(8)14/h4-7H,1-3H3",CC1=C2C(=NC=C1)C3=CC(=C(C=C3C2=O)OC)OC,RBIBQZUFRNYSOK-UHFFFAOYSA-N,4,2.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
14390039,2-Amino-ethylphosphate,227.2,C6H18N3O4P,"InChI=1S/C6H18N3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-9H2",C(COP(=O)(OCCN)OCCN)N,DOZPCSSERIMOBU-UHFFFAOYSA-N,2,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
14420965,Amino butanoate,103.12,C4H9NO2,"InChI=1S/C4H9NO2/c1-2-3-4(6)7-5/h2-3,5H2,1H3",CCCC(=O)ON,SDBCCDNTZKHGBJ-UHFFFAOYSA-N,2,0.2,3,NA,NA,NA,NA,NA,NA,NA,245,NA,NA,NA,NA,NA,NA,NA,1,3
14429021,Asparaginyl-glycine,189.17,C6H11N3O4,"InChI=1S/C6H11N3O4/c7-3(1-4(8)10)6(13)9-2-5(11)12/h3H,1-2,7H2,(H2,8,10)(H,9,13)(H,11,12)",C(C(C(=O)NCC(=O)O)N)C(=O)N,KLKHFFMNGWULBN-UHFFFAOYSA-N,2,-5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
14429109,4-HDoHE,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCC(=O)O)O,IFRKCNPQVIJFAQ-PQVBWYSWSA-N,6,5.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,1,2
14435155,6-(2-Methoxyphenyl)pyridazin-3(2H)-one,202.21,C11H10N2O2,"InChI=1S/C11H10N2O2/c1-15-10-5-3-2-4-8(10)9-6-7-11(14)13-12-9/h2-7H,1H3,(H,13,14)",COC1=CC=CC=C1C2=NNC(=O)C=C2,PCAXLMOUJSXNST-UHFFFAOYSA-N,1,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14440697,"(19R)-19-Ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione",364.4,C20H16N2O5,"InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m1/s1",CC[C@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O,HAWSQZCWOQZXHI-HXUWFJFHSA-N,6,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
14456327,Annonacinone,594.9,C35H62O7,"InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1",CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O,WVAPCAKZINGVII-DOXWYWRGSA-N,5,7.9,NA,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,2,2
14463985,(R)-2-Methylpyrrolidine-2-carboxylic acid,129.16,C6H11NO2,"InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m1/s1",C[C@@]1(CCCN1)C(=O)O,LWHHAVWYGIBIEU-ZCFIWIBFSA-N,5,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
14466541,Britannin,366.4,C19H26O7,"InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1",C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2,JXEGMONJOSAULB-IZZBGLMFSA-N,8,1.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
14476155,Dolasetronum,324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13?,14?/m0/s1",C1[C@H]2CC(CC3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54,UKTAZPQNNNJVKR-UDXKHGJESA-N,11,3.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
14489080,"3-[(2R,3R,4S,5R,6R)-3,4-Dihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-(methylamino)oxan-2-yl]oxymethyl]-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione",644.7,C34H36N4O9,"InChI=1S/C34H36N4O9/c1-35-18-13-45-22(12-20(18)39)46-14-21-31(44-3)29(40)30(41)34(47-21)38-19-11-7-5-9-16(19)24-26-25(32(42)37(2)33(26)43)23-15-8-4-6-10-17(15)36-27(23)28(24)38/h4-11,18,20-22,29-31,34-36,39-41H,12-14H2,1-3H3/t18-,20-,21-,22-,29+,30-,31+,34-/m1/s1",CN[C@@H]1CO[C@@H](C[C@H]1O)OC[C@@H]2[C@@H]([C@H]([C@H]([C@@H](O2)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)N(C6=O)C)O)O)OC,WMXBPIZAQBGEPB-SIGWBONRSA-N,2,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
14496547,Europinidin,331.3,C17H15O7,"InChI=1S/C17H14O7/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1",COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC)O,XJXMPIWHBIOJSH-UHFFFAOYSA-O,5,NULL,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
14500805,4-Phenyl-1-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one,314.4,C19H26N2O2,"InChI=1S/C19H26N2O2/c22-18(12-6-10-16-8-2-1-3-9-16)21-15-7-11-17(21)19(23)20-13-4-5-14-20/h1-3,8-9,17H,4-7,10-15H2",C1CCN(C1)C(=O)C2CCCN2C(=O)CCCC3=CC=CC=C3,HDRSLHFTJYMQIL-UHFFFAOYSA-N,6,2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
14515709,Cryptocapsin,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-26-37(42)40(10)29-35(41)28-39(40,8)9/h11-14,16-21,23-26,35,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t35-,40-/m0/s1",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/C)/C,ITZNDVRDABSNRE-VUWSZMCHSA-N,5,11.9,2,1,NA,NA,NA,1,NA,NA,182,91,NA,NA,NA,91,NA,NA,3,4
14525327,Mogrol,476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1",C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C,JLYBBRAAICDTIS-AYEHCKLZSA-N,6,5.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
14536421,"1,2,3,4-Tetrahydro-1,9-acridinediamine",213.28,C13H15N3,"InChI=1S/C13H15N3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-2,4,6,9H,3,5,7,14H2,(H2,15,16)",C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)N,BLRDSHCRFJBEAI-UHFFFAOYSA-N,5,1.2,3,1,NA,NA,NA,NA,NA,NA,273,91,NA,NA,NA,NA,NA,NA,2,4
14539800,Rapastinel,413.5,C18H31N5O6,"InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1",C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N)O,GIBQQARAXHVEGD-BSOLPCOYSA-N,8,-2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
14539882,Kuwanonu,438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3/b16-8+",CC(=CCC/C(=C/CC1=CC(=C(C=C1OC)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C,CZVSHXUUSIQWSO-LZYBPNLTSA-N,4,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
14539883,Moracin O,326.3,C19H18O5,"InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3",CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O,HMTMYIWMPJSCAZ-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
14539884,Moracin P,326.3,C19H18O5,"InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3",CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C,QFUCSEIKNTUPPA-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
14539948,Diplacone,424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+",CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C,XCYSQFHYFNWYFP-VIZOYTHASA-N,5,5.8,2,NA,NA,NA,NA,1,NA,NA,164,NA,NA,NA,NA,82,NA,NA,2,3
14553555,6-o-Desmethyldonepezil,365.5,C23H27NO3,"InChI=1S/C23H27NO3/c1-27-22-13-18-12-19(23(26)20(18)14-21(22)25)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3",COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)O,DJRBBQJREIMIEU-UHFFFAOYSA-N,5,3.9,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
14580381,(+)-alpha-Dihydrotetrabenazine,319.4,C19H29NO3,"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1",CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OC,WEQLWGNDNRARGE-DJIMGWMZSA-N,8,3.2,2,NA,4,29,3,4,9,2,148,NA,295,2141,222,295,665,148,7,53
14589006,Isopentyl ferulate,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-11(2)8-9-19-15(17)7-5-12-4-6-13(16)14(10-12)18-3/h4-7,10-11,16H,8-9H2,1-3H3/b7-5+",CC(C)CCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC,WGEDSHUTZBELKN-FNORWQNLSA-N,7,3.5,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,NA,NA,NA,2,2
14590083,"9-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)",CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CCC7(CCC6(C5(CCC4C3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O,ISNDTNDJSXYNKT-UHFFFAOYSA-N,3,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
14598431,"2,7-Dichlorofluorescin",403.2,C20H12Cl2O5,"InChI=1S/C20H12Cl2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,19,23-24H,(H,25,26)",C1=CC=C(C(=C1)C2C3=CC(=C(C=C3OC4=CC(=C(C=C24)Cl)O)O)Cl)C(=O)O,XDFNWJDGWJVGGN-UHFFFAOYSA-N,5,5,8,2,NA,5,NA,21,NA,NA,488,122,NA,305,NA,1281,NA,NA,4,36
14598772,2-Nitropropanoic acid,119.08,C3H5NO4,"InChI=1S/C3H5NO4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)",CC(C(=O)O)[N+](=O)[O-],PTYVBEKOPJHZLJ-UHFFFAOYSA-N,2,0.2,NA,NA,2,1,NA,2,NA,NA,NA,NA,173,87,NA,173,NA,NA,3,5
14624081,"2-(2-Chloro-phenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methyl-piperidin-4-yl)-chromen-4-one",401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12?,17-/m0/s1",CN1CCC([C@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-TYJDENFWSA-N,7,3.3,8,NA,NA,7,NA,10,1,NA,466,NA,NA,408,NA,583,58,NA,4,26
14630495,Tuberosin,338.4,C20H18O5,"InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3",CC1(C=CC2=CC3=C(C=C2O1)OC4C3(COC5=C4C=CC(=C5)O)O)C,ZBTYHECJEINCMD-UHFFFAOYSA-N,4,2.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
14632996,alpha-Turmerone,218.33,C15H22O,"InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-7,9,13-14H,8,10H2,1-4H3",CC1=CCC(C=C1)C(C)CC(=O)C=C(C)C,XOCANRBEOZQNAQ-UHFFFAOYSA-N,6,3.8,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
14645478,"2-Propenoic acid, 2-methyl-, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester",196.24,C11H16O3,"InChI=1S/C11H16O3/c1-7(2)11(12)13-6-8-3-4-9-10(5-8)14-9/h8-10H,1,3-6H2,2H3",CC(=C)C(=O)OCC1CCC2C(C1)O2,FYYIUODUDSPAJQ-UHFFFAOYSA-N,6,1.9,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
14647240,Propylphosphine,76.08,C3H9P,"InChI=1S/C3H9P/c1-2-3-4/h2-4H2,1H3",CCCP,NNOBHPBYUHDMQF-UHFFFAOYSA-N,4,0.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,213,NA,NA,1,3
14651092,2-Chloro-4-[(dimethylcarbamoyl)amino]benzoic acid,242.66,C10H11ClN2O3,"InChI=1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-7(9(14)15)8(11)5-6/h3-5H,1-2H3,(H,12,16)(H,14,15)",CN(C)C(=O)NC1=CC(=C(C=C1)C(=O)O)Cl,RXKVDCNQFKONLD-UHFFFAOYSA-N,8,1.4,7,NA,NA,NA,NA,2,NA,NA,476,NA,NA,NA,NA,136,NA,NA,2,9
14655142,Boc-MLF,509.7,C25H39N3O6S,"InChI=1S/C25H39N3O6S/c1-16(2)14-19(22(30)27-20(23(31)32)15-17-10-8-7-9-11-17)26-21(29)18(12-13-35-6)28-24(33)34-25(3,4)5/h7-11,16,18-20H,12-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,33)(H,31,32)",CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCSC)NC(=O)OC(C)(C)C,GYBXWOPENJVQKE-UHFFFAOYSA-N,4,2.9,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
14655143,Boc-Met-Leu-Phe-OH,509.7,C25H39N3O6S,"InChI=1S/C25H39N3O6S/c1-16(2)14-19(22(30)27-20(23(31)32)15-17-10-8-7-9-11-17)26-21(29)18(12-13-35-6)28-24(33)34-25(3,4)5/h7-11,16,18-20H,12-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,33)(H,31,32)/t18-,19-,20-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C,GYBXWOPENJVQKE-UFYCRDLUSA-N,6,2.9,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
14671056,Methylphosphonate,94.006,CH3O3P,"InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-2",CP(=O)([O-])[O-],YACKEPLHDIMKIO-UHFFFAOYSA-L,4,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
14679811,Yxgfx,645.8,C30H39N5O7S2,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)",CC1(C(C(=O)NCC(=O)NC(C(=O)NC(C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)O)N)C,MCMMCRYPQBNCPH-UHFFFAOYSA-N,6,-0.6,1,1,NA,1,NA,1,NA,NA,62,62,NA,62,NA,62,NA,NA,4,4
14679813,"[D-Pen2,5]Enkephalin",645.8,C30H39N5O7S2,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23+,24+/m0/s1",CC1([C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C,MCMMCRYPQBNCPH-NEUULRRLSA-N,6,-0.6,1,1,NA,1,NA,1,NA,NA,61,61,NA,61,NA,61,NA,NA,4,4
14694728,H-4Abz-Gly-Pro-Leu-Ala-NHOH,490.6,C23H34N6O6,"InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18-/m0/s1",C[C@@H](C(=O)NO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C2=CC=C(C=C2)N,WWHUHFFMOPIVKB-WBAXXEDZSA-N,3,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
14697830,"Sulfamide, N,N-diethyl-N'-((8alpha)-6-propylergolin-8-yl)-",404.6,C21H32N4O2S,"InChI=1S/C21H32N4O2S/c1-4-10-24-14-16(23-28(26,27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-22-19)11-20(18)24/h7-9,13,16,18,20,22-23H,4-6,10-12,14H2,1-3H3/t16-,18+,20+/m0/s1",CCCN1C[C@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)NS(=O)(=O)N(CC)CC,WXDTTZQKSMHWCD-ILZDJORESA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
14708665,"5,6,6a,7,8,12b-Hexahydro-benzo[a]phenanthridine-10,11-diol",267.32,C17H17NO2,"InChI=1S/C17H17NO2/c19-15-7-10-5-6-14-17(13(10)8-16(15)20)12-4-2-1-3-11(12)9-18-14/h1-4,7-8,14,17-20H,5-6,9H2/t14-,17+/m1/s1",C1CC2=CC(=C(C=C2[C@H]3[C@@H]1NCC4=CC=CC=C34)O)O,BGOQGUHWXBGXJW-PBHICJAKSA-N,6,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
14717795,Physalemin,1265.4,C58H84N14O16S,"InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)/t32-,36-,37-,38-,39-,40-,41-,42-,43-,",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H]4CCC(=O)N4,SHSUJLMLURFKID-YFUSJSQUSA-N,6,-4.2,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
14717808,Aspartyl-Histidine,270.24,C10H14N4O5,"InChI=1S/C10H14N4O5/c11-6(2-8(15)16)9(17)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)",C1=C(NC=N1)CC(C(=O)O)NC(=O)C(CC(=O)O)N,HSPSXROIMXIJQW-UHFFFAOYSA-N,4,-4.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
14724482,HOE 140 Acetate,1304.5,C59H89N19O13S,"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)",C1CCC2C(C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O,QURWXBZNHXJZBE-UHFFFAOYSA-N,9,-6.4,6,NA,NA,NA,NA,NA,NA,NA,336,NA,NA,NA,NA,NA,NA,NA,1,6
14727313,Keramamine A,548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1+,13-7-/t26-,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-SHIWRGCWSA-N,4,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
14729242,4-(2-Methoxyphenyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid,279.29,C14H17NO5,"InChI=1S/C14H17NO5/c1-20-11-5-3-2-4-8(11)10-7-15-13(14(18)19)9(10)6-12(16)17/h2-5,9-10,13,15H,6-7H2,1H3,(H,16,17)(H,18,19)",COC1=CC=CC=C1C2CNC(C2CC(=O)O)C(=O)O,RPYRLXFYICBMOZ-UHFFFAOYSA-N,3,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
14731300,Trigonostemone,326.4,C20H22O4,"InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3",CC1=CC2=C(C=C3C(=C2C=C1OC)C=C(C(=O)C3(C)C)OC)OC,SVSYTLDPFSIEJY-UHFFFAOYSA-N,4,4.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
14757922,"(3As,5aS,10aS,10bS)-5a,10-dimethyl-3-methylene-3a,4,5,5a,10a,10b-hexahydrooxepino[4,5-g]benzofuran-2(3H)-one",246.3,C15H18O3,"InChI=1S/C15H18O3/c1-9-8-17-7-6-15(3)5-4-11-10(2)14(16)18-13(11)12(9)15/h6-8,11-13H,2,4-5H2,1,3H3",CC1=COC=CC2(C1C3C(CC2)C(=C)C(=O)O3)C,CHJVABAWMKQXSI-UHFFFAOYSA-N,5,2.6,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
14761475,2-(Trifluoromethyl)nicotinaldehyde,175.11,C7H4F3NO,"InChI=1S/C7H4F3NO/c8-7(9,10)6-5(4-12)2-1-3-11-6/h1-4H",C1=CC(=C(N=C1)C(F)(F)F)C=O,COMFXXABDQGVSV-UHFFFAOYSA-N,3,1.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
14767452,Lys-Cys-Thr-Cys-Cys-Ala,627.8,C22H41N7O8S3,"InChI=1S/C22H41N7O8S3/c1-10(22(36)37)25-18(32)13(7-38)27-19(33)14(8-39)28-21(35)16(11(2)30)29-20(34)15(9-40)26-17(31)12(24)5-3-4-6-23/h10-16,30,38-40H,3-9,23-24H2,1-2H3,(H,25,32)(H,26,31)(H,27,33)(H,28,35)(H,29,34)(H,36,37)/t10-,11+,12-,13-,14-,15-,16-/m0/s1",C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N)O,YLMDZVLJMXJONY-DWTGPMEZSA-N,2,-5.4,2,1,NA,1,NA,2,NA,NA,146,73,NA,73,NA,146,NA,NA,4,6
14776494,"Methyl 2-(1-((2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate",330.29,C13H18N2O8,"InChI=1S/C13H18N2O8/c1-21-8(17)3-6-4-15(13(20)14-11(6)19)12-10(22-2)9(18)7(5-16)23-12/h4,7,9-10,12,16,18H,3,5H2,1-2H3,(H,14,19,20)/t7-,9-,10-,12-/m1/s1",CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CC(=O)OC)CO)O,XOTXNXXJZCFUOA-UGKPPGOTSA-N,2,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
14783860,Piperidine Derivative 3a,322.4,C21H26N2O,"InChI=1S/C21H26N2O/c24-21(20-9-5-2-6-10-20)22-14-11-18-12-15-23(16-13-18)17-19-7-3-1-4-8-19/h1-10,18H,11-17H2,(H,22,24)",C1CN(CCC1CCNC(=O)C2=CC=CC=C2)CC3=CC=CC=C3,LDOQXEUJTAHDNS-UHFFFAOYSA-N,6,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
14795463,2-(Diethylamino)ethyl hexanoate,215.33,C12H25NO2,"InChI=1S/C12H25NO2/c1-4-7-8-9-12(14)15-11-10-13(5-2)6-3/h4-11H2,1-3H3",CCCCCC(=O)OCCN(CC)CC,AEIJVYPRKAWFPN-UHFFFAOYSA-N,4,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
14825505,"1,5,7-Trihydroxy-3-methoxyxanthone",274.22,C14H10O6,"InChI=1S/C14H10O6/c1-19-7-4-9(16)12-11(5-7)20-14-8(13(12)18)2-6(15)3-10(14)17/h2-5,15-17H,1H3",COC1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3O)O)O,MHXRCWNWPASDEI-UHFFFAOYSA-N,1,2.4,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
14825936,Discodermindole,358.03,C11H10Br2N4,"InChI=1S/C11H10Br2N4/c12-5-1-2-7-6(3-5)9(10(13)16-7)8-4-15-11(14)17-8/h1-3,8,16H,4H2,(H3,14,15,17)",C1C(NC(=N1)N)C2=C(NC3=C2C=C(C=C3)Br)Br,WKESXLRJTZSTJI-UHFFFAOYSA-N,2,2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
14842361,1-Amino-2-phosphonomethyl-cyclopropanecarboxylic acid,195.11,C5H10NO5P,"InChI=1S/C5H10NO5P/c6-5(4(7)8)1-3(5)2-12(9,10)11/h3H,1-2,6H2,(H,7,8)(H2,9,10,11)",C1C(C1(C(=O)O)N)CP(=O)(O)O,RACNCOSUCJNQDH-UHFFFAOYSA-N,6,-5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
14852550,"Orlistat derivative, 17c",439.6,C25H45NO5,"InChI=1S/C25H45NO5/c1-3-5-7-9-10-11-12-13-14-16-21(30-24(28)19-26-20-27)18-23-22(25(29)31-23)17-15-8-6-4-2/h20-23H,3-19H2,1-2H3,(H,26,27)/t21-,22-,23-/m0/s1",CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)CNC=O,ANPULBVRORHAGO-VABKMULXSA-N,8,8.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
14865502,Moringin,311.36,C14H17NO5S,"InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3",CC1C(C(C(C(O1)OC2=CC=C(C=C2)CN=C=S)O)O)O,QAZIHHJTZPNRCM-UHFFFAOYSA-N,6,1.9,1,NA,NA,2,NA,6,NA,NA,81,NA,NA,161,NA,483,NA,NA,3,9
14885960,5-Ethynyluridine,268.22,C11H12N2O6,"InChI=1S/C11H12N2O6/c1-2-5-3-13(11(18)12-9(5)17)10-8(16)7(15)6(4-14)19-10/h1,3,6-8,10,14-16H,4H2,(H,12,17,18)/t6-,7-,8-,10-/m1/s1",C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,QCWBIPKYTBFWHH-FDDDBJFASA-N,3,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
14888279,"(Z)-7-[(1S,2S,3S,5R)-3-[(4-(125I)Iodanylphenyl)sulfonylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid",529.4,C22H30INO4S,"InChI=1S/C22H30INO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27,28)17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/b5-3-/t15-,18+,19+,20+/m1/s1/i23-2",CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=C(C=C3)[125I])C/C=C\\CCCC(=O)O)C,SZNMERGTFJHNSM-IUUJMIENSA-N,1,5.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
14890464,Coumaroyl(3-OMe)(-3)Hex2ulof(?2-1?)Hex,518.5,C22H30O14,"InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+",COC1=C(C=CC(=C1)/C=C/C(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O,ZPEADZHVGOCGKH-HWKANZROSA-N,3,-2,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
14890565,Camelliaside A,756.7,C33H40O20,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O,VNLOLXSJMINBIS-UHFFFAOYSA-N,5,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
14924508,7-Amino Actinomycin D,1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-IRFLANFNSA-N,7,3.1,2,NA,NA,4,NA,4,NA,NA,114,NA,NA,229,NA,229,NA,NA,3,10
14925627,Isoquinoline-3-carboxamide,172.18,C10H8N2O,"InChI=1S/C10H8N2O/c11-10(13)9-5-7-3-1-2-4-8(7)6-12-9/h1-6H,(H2,11,13)",C1=CC=C2C=NC(=CC2=C1)C(=O)N,KKSZSACCVDIWIE-UHFFFAOYSA-N,4,1.3,1,NA,1,1,NA,1,NA,NA,96,NA,96,96,NA,96,NA,NA,4,4
14946824,2-Methylharmalan,199.27,C13H15N2,"InChI=1S/C13H14N2/c1-9-13-11(7-8-15(9)2)10-5-3-4-6-12(10)14-13/h3-6H,7-8H2,1-2H3/p+1",CC1=[N+](CCC2=C1NC3=CC=CC=C23)C,YENZKWVJZZSALP-UHFFFAOYSA-O,1,2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
14958952,"7-Chloro-3-methyl-1-(2,3-dihydrobenzofuran-7-yl)-2,3,4,5-tetrahydro-1H-3-benzazepin-8-ol",329.8,C19H20ClNO2,"InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3",CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC4=C3OCC4)O)Cl,SKMVRXPBCSTNKE-UHFFFAOYSA-N,6,4,1,NA,NA,2,NA,NA,2,NA,81,NA,NA,162,NA,NA,162,NA,3,5
14976739,Chembl4562737,208.69,C11H13ClN2,"InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9?,10+/m0/s1",C1C[C@@H]2C(C[C@H]1N2)C3=CN=C(C=C3)Cl,NLPRAJRHRHZCQQ-DJBFQZMMSA-N,5,2.2,42,9,NA,19,NA,23,2,5,2689,576,NA,1216,NA,1473,128,320,6,100
14992067,Gomisin G,536.6,C30H32O9,"InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1",C[C@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC,OFDWKHIQKPKRKY-DSASHONVSA-N,7,5,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
14992068,Gomisin M2,386.4,C22H26O6,"InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1",C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@H]1C)OC)OC)OC)O)OCO3,PDDXWOMYBJCSQB-NEPJUHHUSA-N,6,4.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
14992071,Angeloylgomisin Q,530.6,C29H38O9,"InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11-/t16-,27-,29-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1C2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]([C@]1(C)O)C)OC)OC)OC)OC)OC)OC,RHABJANPSGWEFC-MRFZJNLZSA-N,5,4.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
14999388,"1-(4-Hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione",346.5,C21H30O4,"InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11+",CCCCCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC,QJDGTTCAEQPSJA-ACCUITESSA-N,5,5.7,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,NA,NA,NA,2,2
15000037,Dragmacidin D,532.4,C25H22BrN7O2,"InChI=1S/C25H22BrN7O2/c1-11(18-9-31-25(27)33-18)13-4-5-20(34)23-21(13)16(8-29-23)19-10-30-22(24(35)32-19)15-7-28-17-6-12(26)2-3-14(15)17/h2-11,25,28-29,31,33-34H,27H2,1H3,(H,32,35)",CC(C1=C2C(=CNC2=C(C=C1)O)C3=CN=C(C(=O)N3)C4=CNC5=C4C=CC(=C5)Br)C6=CNC(N6)N,XTUQWMCQNLFDOX-UHFFFAOYSA-N,5,3.1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
15061422,Lys-Arg,302.37,C12H26N6O3,"InChI=1S/C12H26N6O3/c13-6-2-1-4-8(14)10(19)18-9(11(20)21)5-3-7-17-12(15)16/h8-9H,1-7,13-14H2,(H,18,19)(H,20,21)(H4,15,16,17)/t8-,9-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N,NPBGTPKLVJEOBE-IUCAKERBSA-N,6,-4.7,2,NA,NA,NA,NA,1,NA,NA,147,NA,NA,NA,NA,73,NA,NA,2,3
15069899,"Methyl (2R,3R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate",273.37,C17H23NO2,"InChI=1S/C17H23NO2/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3/h4-7,13-16H,8-10H2,1-3H3/t13?,14-,15?,16+/m0/s1",CC1=CC=C(C=C1)[C@@H]2CC3CCC([C@@H]2C(=O)OC)N3C,MMKZDDDDODERSJ-BHDPWAOGSA-N,4,3,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,2,3
15110021,12-Hydroxyheptadecanoic acid,286.4,C17H34O3,"InChI=1S/C17H34O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)",CCCCCC(CCCCCCCCCCC(=O)O)O,UGNYDWLENCPIBP-UHFFFAOYSA-N,2,5.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
15113698,NF-kB Activation Inhibitor IV,228.26,C15H13FO,"InChI=1S/C15H13FO/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11H,1H3/b9-6+",COC1=CC=C(C=C1)/C=C/C2=CC=CC=C2F,ILVFNAZMSMNXJG-RMKNXTFCSA-N,6,4.3,5,NA,NA,NA,NA,2,NA,NA,430,NA,NA,NA,NA,172,NA,NA,2,7
15118529,CID 15118529,437.6,C29H31N3O,"InChI=1S/C29H31N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,15,17,20-22,33H,9-14,16H2,2-3H3/t20-,21+,22+,27+,28+,29+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC5=NC6=NC7=CC=CC=C7N6C=C5C[C@]34C,YBCYJDNOPAFFOW-XOAARHKISA-N,8,6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
15119684,"1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-5,6-dione",216.24,C12H12N2O2,"InChI=1S/C12H12N2O2/c1-6-11-7(4-5-13-6)10-8(14-11)2-3-9(15)12(10)16/h2-3,6,13-14H,4-5H2,1H3",CC1C2=C(CCN1)C3=C(N2)C=CC(=O)C3=O,QLAJIPPQYOXQCQ-UHFFFAOYSA-N,2,0.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
15131492,Jeffamine,248.36,C12H28N2O3,"InChI=1S/C12H28N2O3/c1-9(13)5-15-7-11(3)17-8-12(4)16-6-10(2)14/h9-12H,5-8,13-14H2,1-4H3",CC(COCC(C)OCC(C)OCC(C)N)N,WTFAGPBUAGFMQX-UHFFFAOYSA-N,4,-0.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,2,2
15153216,Teuhetenone A,194.27,C12H18O2,"InChI=1S/C12H18O2/c1-11-5-3-6-12(2,14)10(11)8-9(13)4-7-11/h8,14H,3-7H2,1-2H3/t11-,12-/m0/s1",C[C@@]12CCC[C@](C1=CC(=O)CC2)(C)O,NGTFVDVHOJMAJY-RYUDHWBXSA-N,2,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
15183849,2-Amino-2-deoxyisochorismic acid,225.2,C10H11NO5,"InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1",C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1N)C(=O)O,OKLGKGPAZUNROU-YUMQZZPRSA-N,5,-1.8,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
15222350,2-Amino-2-butanol,89.14,C4H11NO,"InChI=1S/C4H11NO/c1-3-4(2,5)6/h6H,3,5H2,1-2H3",CCC(C)(N)O,VKPHHYUEMRNFSX-UHFFFAOYSA-N,2,-0.3,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,1,2
15223665,"5-Hydroxy-6'',6''-dimethyl-6-(2-methylbutyryl)-4-phenylpyrano[2'',3'':7,8]coumarin",404.5,C25H24O5,"InChI=1S/C25H24O5/c1-5-14(2)21(27)20-22(28)19-17(15-9-7-6-8-10-15)13-18(26)29-23(19)16-11-12-25(3,4)30-24(16)20/h6-14,28H,5H2,1-4H3",CCC(C)C(=O)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C4=CC=CC=C4)C=CC(O2)(C)C,YJSXHUXXMDAOCE-UHFFFAOYSA-N,5,5.3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
15226696,Conophylline,794.9,C44H50N4O10,"InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43+,44+/m1/s1",CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC,QZRIMAMDGWAHPQ-ATPAGDLWSA-N,7,3.7,1,NA,2,2,NA,2,NA,NA,78,NA,155,155,NA,155,NA,NA,4,7
15226717,Dehydropachymic acid,526.7,C33H50O5,"InChI=1S/C33H50O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-28,35H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1",CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O,RWIALJIVPUCERT-DRCQUEPLSA-N,6,6.9,2,1,NA,NA,NA,1,NA,NA,169,85,NA,NA,NA,85,NA,NA,3,4
15235994,Erinacine C,434.6,C25H38O6,"InChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3",CC(C)C1=C2C3CC=C(C4C(C3(CCC2(CC1)C)C)OC5C(O4)C(C(CO5)O)O)CO,DMPGFSQMXITJPT-UHFFFAOYSA-N,6,1.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
15239624,1H-Pyrazole-3-carboxamide,111.1,C4H5N3O,"InChI=1S/C4H5N3O/c5-4(8)3-1-2-6-7-3/h1-2H,(H2,5,8)(H,6,7)",C1=C(NN=C1)C(=O)N,BNYCHCAYYYRJSH-UHFFFAOYSA-N,5,-0.6,1,NA,NA,1,NA,1,NA,NA,81,NA,NA,81,NA,81,NA,NA,3,3
15283415,"(1S,5beta)-1alpha-[(1S)-1-Hydroxy-2-methylpropyl]-4alpha-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione",213.23,C10H15NO4,"InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6+,7+,10+/m1/s1",C[C@@H]1[C@H]2[C@@](C(=O)O2)(NC1=O)[C@H](C(C)C)O,FWPWHHUJACGNMZ-NUMRIWBASA-N,8,0.7,2,NA,NA,2,NA,1,1,NA,158,NA,NA,158,NA,79,79,NA,4,6
15294055,N-Sec-Butyl-N-methyl-1-(2-iodophenyl)isoquinoline-3-carboxamide,444.3,C21H21IN2O,"InChI=1S/C21H21IN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3",CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3I,PYUYMBOKENEYDV-UHFFFAOYSA-N,5,5.5,9,5,1,7,NA,14,NA,3,651,362,72,506,NA,1013,NA,217,6,39
15294091,Ankaflavin,386.5,C23H30O5,"InChI=1S/C23H30O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12,18,20H,4,6-9,11,13-14H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1",CCCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C,AQTJNEHGKRUSLT-ODTNPMSZSA-N,6,4.3,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,NA,NA,NA,NA,NA,1,2
15307924,"1,3,6,7-Tetrahydroxy-8-prenylxanthone",328.3,C18H16O6,"InChI=1S/C18H16O6/c1-8(2)3-4-10-15-14(7-12(21)17(10)22)24-13-6-9(19)5-11(20)16(13)18(15)23/h3,5-7,19-22H,4H2,1-2H3",CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)C,XRUKGBABAGTMIR-UHFFFAOYSA-N,5,4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
15322479,3-(4-Chlorophenyl)-1h-indole,227.69,C14H10ClN,"InChI=1S/C14H10ClN/c15-11-7-5-10(6-8-11)13-9-16-14-4-2-1-3-12(13)14/h1-9,16H",C1=CC=C2C(=C1)C(=CN2)C3=CC=C(C=C3)Cl,FBSWPFFKBBRXJB-UHFFFAOYSA-N,3,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
15380310,2'-Hydroxy-3'-methoxyflavone,268.26,C16H12O4,"InChI=1S/C16H12O4/c1-19-14-8-4-6-11(16(14)18)15-9-12(17)10-5-2-3-7-13(10)20-15/h2-9,18H,1H3",COC1=CC=CC(=C1O)C2=CC(=O)C3=CC=CC=C3O2,SZPZLOYNVZZVAX-UHFFFAOYSA-N,2,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15410449,DND-99 dye,399.2,C20H24BF2N5O,"InChI=1S/C20H24BF2N5O/c1-26(2)13-12-25-20(29)10-8-15-5-6-16-14-17-7-9-19(18-4-3-11-24-18)28(17)21(22,23)27(15)16/h3-7,9,11,14,24H,8,10,12-13H2,1-2H3,(H,25,29)",[B-]1(N2C(=CC=C2CCC(=O)NCCN(C)C)C=C3[N+]1=C(C=C3)C4=CC=CN4)(F)F,DYYUXMKNXUZBMO-UHFFFAOYSA-N,4,NULL,5,NA,NA,3,NA,4,NA,NA,342,NA,NA,205,NA,274,NA,NA,3,12
15411208,"2,3-Dihydrowithaferin A",472.6,C28H40O6,"InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)CO,YRXCLNDPESBJHL-CKNDUULBSA-N,7,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
15419563,Iminochromene,145.16,C9H7NO,"InChI=1S/C9H7NO/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6,10H",C1=CC=C2C(=C1)C=CC(=N)O2,WUVFAMRFBRHSQW-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
15421642,1H-Benzo[d]imidazole-6-carboxamide,161.16,C8H7N3O,"InChI=1S/C8H7N3O/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)",C1=CC2=C(C=C1C(=O)N)NC=N2,FNLQDVXHDNFXIY-UHFFFAOYSA-N,4,0.7,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
15432037,Cyclic RGD,612.7,C24H36N8O9S,"InChI=1S/C24H36N8O9S/c25-14(8-12-3-5-13(33)6-4-12)20(37)31-15(2-1-7-28-24(26)27)21(38)29-10-18(34)30-16(9-19(35)36)22(39)32-17(11-42)23(40)41/h3-6,14-17,33,42H,1-2,7-11,25H2,(H,29,38)(H,30,34)(H,31,37)(H,32,39)(H,35,36)(H,40,41)(H4,26,27,28)/t14-,15-,16-,17-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N)O,BIEZITROCMXFHL-QAETUUGQSA-N,3,-5.3,1,NA,NA,1,NA,1,NA,NA,61,NA,NA,61,NA,61,NA,NA,3,3
15432101,Leu-Val-Phe,377.5,C20H31N3O4,"InChI=1S/C20H31N3O4/c1-12(2)10-15(21)18(24)23-17(13(3)4)19(25)22-16(20(26)27)11-14-8-6-5-7-9-14/h5-9,12-13,15-17H,10-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t15-,16-,17-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,XOEDPXDZJHBQIX-ULQDDVLXSA-N,4,-1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
15462495,ReAsH-EDT2,545.4,C16H13As2NO3S4,"InChI=1S/C16H13As2NO3S4/c20-11-3-1-9-15(13(11)17-23-5-6-24-17)22-16-10(19-9)2-4-12(21)14(16)18-25-7-8-26-18/h1-4,20H,5-8H2",C1CS[As](S1)C2=C(C=CC3=C2OC4=C(C(=O)C=CC4=N3)[As]5SCCS5)O,UNIBJWQHKWCMGJ-UHFFFAOYSA-N,5,NULL,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
15473392,Sch-51866,389.4,C19H18F3N5O,"InChI=1S/C19H18F3N5O/c1-26-17(28)15-16(27-13-4-2-3-12(13)23-18(26)27)25-14(24-15)9-10-5-7-11(8-6-10)19(20,21)22/h5-8,12-13H,2-4,9H2,1H3,(H,24,25)/t12-,13+/m1/s1",CN1C(=O)C2=C(N=C(N2)CC3=CC=C(C=C3)C(F)(F)F)N4C1=N[C@H]5[C@@H]4CCC5,JOSMPBVYYKRYLG-OLZOCXBDSA-N,8,3.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,NA,2,2
15487887,Ac-VEID-CHO,500.5,C22H36N4O9,"InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15-,18-,19-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C,KYUFGGNCJRWMDN-GOYXDOSHSA-N,8,-0.8,2,NA,2,NA,NA,2,NA,NA,177,NA,177,NA,NA,177,NA,NA,3,6
15488728,Tetraazaisoindole,121.1,C4H3N5,"InChI=1S/C4H3N5/c1-2-5-7-4-3(1)6-9-8-4/h1-2H,(H,6,7,8,9)",C1=CN=NC2=NNN=C21,CBHTTYDJRXOHHL-UHFFFAOYSA-N,2,-0.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,1,2
15518147,Dotanoc,1455.7,C69H94N14O17S2,"InChI=1S/C69H94N14O17S2/c1-42(85)55(39-84)76-68(99)57-41-102-101-40-56(77-64(95)52(31-44-13-4-3-5-14-44)72-58(87)35-80-23-25-81(36-59(88)89)27-29-83(38-61(92)93)30-28-82(26-24-80)37-60(90)91)67(98)75-53(32-46-17-12-16-45-15-6-7-18-48(45)46)66(97)74-54(33-47-34-71-50-20-9-8-19-49(47)50)65(96)73-51(21-10-11-22-70)63(94)79-62(43(2)86)69(100)78-57/h3-9,12-20,34,42-43,51-57,62,71,84-86H,10-11,21-33,35-41,70H2,1-2H3,(H,72,87)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,95)(H,78,100)(H,79,94)(H,88,89)(H,90,91)(H,92,9",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O,PZCJTYVWTGPGOH-OKVMNLLFSA-N,4,-5.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,63,NA,63,NA,NA,2,2
15519735,Unii-PL64C996QA,269.14,C11H13BrN2O,"InChI=1S/C11H13BrN2O/c12-9-1-2-10-8-3-7(4-13-5-8)6-14(10)11(9)15/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1",C1[C@H]2CNC[C@@H]1C3=CC=C(C(=O)N3C2)Br,DWDCLEHDNICBMI-JGVFFNPUSA-N,8,1.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,182,NA,91,NA,NA,2,3
15519736,5-Bromocytisine,269.14,C11H13BrN2O,"InChI=1S/C11H13BrN2O/c12-9-1-2-10(15)14-6-7-3-8(11(9)14)5-13-4-7/h1-2,7-8,13H,3-6H2/t7-,8+/m0/s1",C1[C@H]2CNC[C@@H]1C3=C(C=CC(=O)N3C2)Br,QGUJDQNVLMZXLT-JGVFFNPUSA-N,6,0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
15521791,Decursidin,426.5,C24H26O7,"InChI=1S/C24H26O7/c1-13(2)9-20(26)29-22-16-11-15-7-8-19(25)28-17(15)12-18(16)31-24(5,6)23(22)30-21(27)10-14(3)4/h7-12,22-23H,1-6H3/t22-,23+/m1/s1",CC(=CC(=O)O[C@H]1[C@@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)OC(=O)C=C(C)C)C,SYRXQLPUGCYKFH-PKTZIBPZSA-N,2,4.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
15540958,"1,2,3,4-Tetrahydro-benzo[b][1,6]-naphthyridine",184.24,C12H12N2,"InChI=1S/C12H12N2/c1-2-4-11-9(3-1)7-10-8-13-6-5-12(10)14-11/h1-4,7,13H,5-6,8H2",C1CNCC2=CC3=CC=CC=C3N=C21,KEBHBZCUFVQLRA-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
15549893,"4-Hydroxy-2',4'-dimethoxydihydrochalcone",286.32,C17H18O4,"InChI=1S/C17H18O4/c1-20-14-8-9-15(17(11-14)21-2)16(19)10-5-12-3-6-13(18)7-4-12/h3-4,6-9,11,18H,5,10H2,1-2H3",COC1=CC(=C(C=C1)C(=O)CCC2=CC=C(C=C2)O)OC,PGBXUNIUTBHZMK-UHFFFAOYSA-N,3,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15554774,Styryl sulfone,270.3,C16H14O2S,"InChI=1S/C16H14O2S/c17-19(18,13-11-15-7-3-1-4-8-15)14-12-16-9-5-2-6-10-16/h1-14H/b13-11-,14-12+",C1=CC=C(C=C1)/C=C/S(=O)(=O)/C=C\\C2=CC=CC=C2,XJNHONCWGODPIZ-HEEUSZRZSA-N,4,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
15558419,Aegeline,297.3,C18H19NO3,"InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+",COC1=CC=C(C=C1)C(CNC(=O)/C=C/C2=CC=CC=C2)O,QRFDENJATPJOKG-KPKJPENVSA-N,10,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
15558482,"(2E,6E,8Z)-N-(2-Methylpropyl)deca-2,6,8-trienamide",221.34,C14H23NO,"InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4-,7-6+,11-10+",C/C=C\\C=C\\CC/C=C/C(=O)NCC(C)C,BXOCHUWSGYYSFW-NIYQBQGDSA-N,6,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
15558584,Affinisine,308.4,C20H24N2O,"InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3-/t14-,16-,18+,19+/m1/s1",C/C=C\\1/CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO,UVWQYWHKTZABSO-HMMDSKRKSA-N,4,2,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
15558589,"[4-Hydroxy-6-methyl-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3",CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O,QQUHMASGPODSIW-UHFFFAOYSA-N,3,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
15558591,"[(1R,3R,4R,6S,9R)-4-Hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22+,23-/m0/s1",C[C@]12C[C@H]([C@@H]3C[C@]1([C@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,QQUHMASGPODSIW-MBOWWSQSSA-N,4,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
15558617,"17-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3",CC(CC(C1C(O1)(C)C)O)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-UHFFFAOYSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
15558620,Alisol B,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1",C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-UNPOXIGHSA-N,6,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
15558625,Saracocine,400.6,C26H44N2O,"InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20+,21-,22+,23-,24-,25-,26+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)N(C)C)C)C)N(C)C(=O)C,DNVZSDMHLPWULM-AHMRFOPESA-N,1,5.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
15558642,S-Allyl-L-cysteine sulfoxide,177.22,C6H11NO3S,"InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m1/s1",C=CCS(=O)C[C@H](C(=O)O)N,XUHLIQGRKRUKPH-ITDPFOOWSA-N,6,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
15559073,(-)-Eburnamenine,278.4,C19H22N2,"InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m1/s1",CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C=C2,VKTOXAGUZWAECL-MOPGFXCFSA-N,3,3.7,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
15559465,"(Z)-4-[(1R,2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27-,36-,37+,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-MYCCNKBCSA-N,4,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
15559471,"Methyl (4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15?,16+,17-/m1/s1",COC(=O)C1=COC([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,XJMPAUZQVRGFRE-XNMLCPPLSA-N,4,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
15559658,1-Benzazepine,143.18,C10H9N,"InChI=1S/C10H9N/c1-2-7-10-9(5-1)6-3-4-8-11-10/h1-8,11H",C1=CC=C2C(=C1)C=CC=CN2,DQFQCHIDRBIESA-UHFFFAOYSA-N,4,2.8,2,1,NA,3,NA,2,2,NA,150,75,NA,224,NA,150,150,NA,5,10
15559751,"5-(5-Hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",322.5,C20H34O3,"InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)",CC(CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)CCO,NSRKLZRKJJQJLD-UHFFFAOYSA-N,3,4.9,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
15559752,"(1S,4Ar,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",322.5,C20H34O3,"InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16+,17-,19-,20+/m1/s1",C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCO,NSRKLZRKJJQJLD-YESPVIGUSA-N,4,4.9,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
15560213,CID 15560213,421.5,C12H23NO9S3,"InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+",CSCCCC/C(=N\\OS(=O)(=O)O)/SC1C(C(C(C(O1)CO)O)O)O,GKUMMDFLKGFCKH-MDWZMJQESA-N,3,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
15560248,Gluconasturiin,423.5,C15H21NO9S2,"InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+",C1=CC=C(C=C1)CC/C(=N\\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O,CKIJIGYDFNXSET-LFIBNONCSA-N,6,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
15560344,"18alpha,19Betah-Urs-20(30)-en-3beta-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1",C[C@@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-QGTGJCAVSA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
15560522,"2H-1,3-Oxazine",83.09,C4H5NO,"InChI=1S/C4H5NO/c1-2-5-4-6-3-1/h1-3H,4H2",C1N=CC=CO1,KGWNRZLPXLBMPS-UHFFFAOYSA-N,3,-0.3,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
15560754,"N,N'-Diphenylsuberamide",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c23-19(21-17-11-5-3-6-12-17)15-9-1-2-10-16-20(24)22-18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,21,23)(H,22,24)",C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2,QOSWSNDWUATJBJ-UHFFFAOYSA-N,4,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
15561101,Quinoline-3-carboxamide,172.18,C10H8N2O,"InChI=1S/C10H8N2O/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H2,11,13)",C1=CC=C2C(=C1)C=C(C=N2)C(=O)N,BLTDCIWCFCUQCB-UHFFFAOYSA-N,6,1.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,1,2
15571093,7-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)O)C,OYXZMSRRJOYLLO-UOQFGJKXSA-N,6,7.4,1,1,NA,NA,NA,2,NA,NA,79,79,NA,NA,NA,158,NA,NA,3,4
15571694,Diacetoxyscirpenol,366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19+/m1/s1",CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-NMAPUUFXSA-N,14,0.2,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
15574812,Gynosaponin,917.1,C47H80O17,"InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-42-39(58)36(55)34(53)27(62-42)21-60-40-37(56)32(51)25(50)20-59-40)23-11-16-46(7)31(23)24(49)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)63-41-38(57)35(54)33(52)26(19-48)61-41/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28?,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)C,ZTQSADJAYQOCDD-BUWXWPJWSA-N,2,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
15584856,Trishomocubane,146.23,C11H14,"InChI=1S/C11H14/c1-4-6-2-8-9-3-7(11(4)8)5(1)10(6)9/h4-11H,1-3H2",C1C2C3CC4C2C5C1C3C4C5,WAAYTQVFQUJEHC-UHFFFAOYSA-N,2,2.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
15593907,Arverapamil,440.6,C26H36N2O4,"InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3/t26-/m1/s1",CC(C)[C@@](CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,UPKQNCPKPOLASS-AREMUKBSSA-N,6,3.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
15594425,Schembl22165941,414.6,C29H34O2,"InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3",CC#CC1(CCC2C1(CC=C3C2CCC4=CC(=O)CCC43CC5=CC=C(C=C5)C)C)O,NSUUUQRFPXZFLI-UHFFFAOYSA-N,4,4.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
15596285,4'-O-Methylalpinumisoflavone,350.4,C21H18O5,"InChI=1S/C21H18O5/c1-21(2)9-8-14-16(26-21)10-17-18(19(14)22)20(23)15(11-25-17)12-4-6-13(24-3)7-5-12/h4-11,22H,1-3H3",CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C,QJSPPBAASCPSJB-UHFFFAOYSA-N,6,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
15604015,3-(4-Chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide,380.9,C23H25ClN2O,"InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)",C1C2CC3(CC1CC(C2)(C3)C(=O)NCC4=CC=NC=C4)C5=CC=C(C=C5)Cl,CAOTVXGYTWCKQE-UHFFFAOYSA-N,9,4.7,NA,NA,1,NA,NA,2,NA,NA,NA,NA,73,NA,NA,146,NA,NA,2,3
15605916,Verticilide,853.1,C44H76N4O12,"InChI=1S/C44H76N4O12/c1-13-17-21-25-33-37(49)45(9)30(6)42(54)58-35(27-23-19-15-3)39(51)47(11)32(8)44(56)60-36(28-24-20-16-4)40(52)48(12)31(7)43(55)59-34(26-22-18-14-2)38(50)46(10)29(5)41(53)57-33/h29-36H,13-28H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+/m0/s1",CCCCC[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)C)C)CCCCC)C)C)CCCCC)C)C)CCCCC)C)C,CMEGQABRBDDBTQ-NQRIZWSQSA-N,3,8.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15607039,Cysteinylcysteine,224.3,C6H12N2O3S2,"InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)",C(C(C(=O)NC(CS)C(=O)O)N)S,OABOXRPGTFRBFZ-UHFFFAOYSA-N,5,-3.4,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
15608214,Dehydrosoyasaponin I,941.1,C48H76O18,"InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,CROUPKILZUPLQA-UHFFFAOYSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
15608575,"(1S,3S,11R,14S)-14-(Hydroxymethyl)-3-[3-[[(1R,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione",710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28-,29+,30-,31+/m1/s1",CN1C(=O)[C@@]2(N(C(=O)[C@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO,ZRZWBWPDBOVIGQ-CURYAYNPSA-N,3,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
15608605,SchisandrinB,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23+/m0/s1",C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3,ZWRRJEICIPUPHZ-DAOPMYJZSA-N,6,3.9,2,1,1,NA,NA,2,NA,NA,147,74,74,NA,NA,147,NA,NA,4,6
15638187,"9,10-Dimethoxy-1,2,3,4,5,6,7,8-octahydro-1,4:5,8-dimethanoanthracene",270.4,C18H22O2,"InChI=1S/C18H22O2/c1-19-17-13-9-3-5-11(7-9)15(13)18(20-2)16-12-6-4-10(8-12)14(16)17/h9-12H,3-8H2,1-2H3",COC1=C2C3CCC(C3)C2=C(C4=C1C5CCC4C5)OC,CFWHDFIMMOKKPM-UHFFFAOYSA-N,2,4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
15659415,"2,4-(1-Keto-hexyl) phloroglucinol",322.4,C18H26O5,"InChI=1S/C18H26O5/c1-3-5-7-9-12(19)16-14(21)11-15(22)17(18(16)23)13(20)10-8-6-4-2/h11,21-23H,3-10H2,1-2H3",CCCCCC(=O)C1=C(C(=C(C=C1O)O)C(=O)CCCCC)O,JRHOSBCIYWDGHN-UHFFFAOYSA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
15690458,Deoxyneocryptotanshinone,298.4,C19H22O3,"InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,20H,5-6,9H2,1-4H3",CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O,UPLOJIODCUTBOZ-UHFFFAOYSA-N,4,4.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
15691190,n-Carboxymethyllysine,204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c9-4-2-1-3-6(8(13)14)10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1",C(CCN)C[C@@H](C(=O)O)NCC(=O)O,OQVOZFPJUCUPLW-LURJTMIESA-N,2,-5.4,2,NA,2,NA,NA,4,NA,NA,154,NA,154,NA,NA,308,NA,NA,3,8
15698703,Syzalterin,298.29,C17H14O5,"InChI=1S/C17H14O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-7,18,20-21H,1-2H3",CC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)C)O,VDYGMHWAKRDYQR-UHFFFAOYSA-N,5,3.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
15707012,Cyclohexylsulfonylcyclohexane,230.37,C12H22O2S,"InChI=1S/C12H22O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2",C1CCC(CC1)S(=O)(=O)C2CCCCC2,MZUPWNMULGRONZ-UHFFFAOYSA-N,3,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
15715157,8-Demethyleucalyptin,312.3,C18H16O5,"InChI=1S/C18H16O5/c1-10-14(22-3)9-16-17(18(10)20)13(19)8-15(23-16)11-4-6-12(21-2)7-5-11/h4-9,20H,1-3H3",CC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)OC)OC,QPWOSZAYIILLKU-UHFFFAOYSA-N,7,2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
15768256,Murrayamine E,347.4,C23H25NO2,"InChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17+,23-/m1/s1",CC1=CC2=C3C4=C1O[C@@]5(CC[C@@H]([C@H]4C5)C(N3C6=C2C=CC(=C6)O)(C)C)C,YDUWCKHQORLZSO-SAHWJRBASA-N,1,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
15789245,Thiazine,99.16,C4H5NS,InChI=1S/C4H5NS/c1-2-4-6-5-3-1/h1-5H,C1=CNSC=C1,AGIJRRREJXSQJR-UHFFFAOYSA-N,4,1.4,19,3,NA,4,NA,4,NA,1,1336,211,NA,281,NA,281,NA,70,5,31
15818783,12-Hydroxyisobakuchiol,272.4,C18H24O2,"InChI=1S/C18H24O2/c1-5-18(4,13-11-17(20)14(2)3)12-10-15-6-8-16(19)9-7-15/h5-10,12,17,19-20H,1-2,11,13H2,3-4H3/b12-10+/t17?,18-/m0/s1",CC(=C)C(CC[C@@](C)(C=C)/C=C/C1=CC=C(C=C1)O)O,GWTVXRIOJRNDCM-UGFQGZRZSA-N,3,5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
15820845,Adenosine trisphosphate,507.18,C10H16N5O13P3,"InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(28-31(22,23)24)6(27-30(19,20)21)4(26-10)1-25-29(16,17)18/h2-4,6-7,10H,1H2,(H2,11,12,13)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t4-,6-,7-,10-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)N,JRIZSBGDMDSKRF-KQYNXXCUSA-N,2,-5.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
15824515,Tetrahydrobenzo[b]pyran,136.19,C9H12O,"InChI=1S/C9H12O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,8-9H,3,5,7H2",C1CC2C=CC=CC2OC1,UZQVKQOHPIVTLJ-UHFFFAOYSA-N,2,1.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
15837543,2-Amino-5-hexynoic acid,127.14,C6H9NO2,"InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)",C#CCCC(C(=O)O)N,SCGJGNWMYSYORS-UHFFFAOYSA-N,4,-2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
15901362,5-Feruloylquinic acid,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m0/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2C[C@](C[C@@H]([C@@H]2O)O)(C(=O)O)O)O,RAGZUCNPTLULOL-LWOZFZEPSA-N,2,-0.1,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
15916864,Spergualin,403.5,C17H37N7O4,"InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/t13-,16-/m0/s1",C(CCN=C(N)N)C[C@@H](CC(=O)N[C@H](C(=O)NCCCCNCCCN)O)O,GDVNLLJNADMLLR-BBRMVZONSA-N,7,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
15923208,"Kaur-16-en-15-one, 7,20-epoxy-1,6,7,14-tetrahydroxy-, (1alpha,6beta,7alpha,14R)-",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-BAFGBBEMSA-N,8,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
15925918,Benzovesamicol,307.4,C21H25NO,"InChI=1S/C21H25NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-9,17,20-21,23H,10-15H2/t20-,21-/m1/s1",C1CN(CCC1C2=CC=CC=C2)[C@@H]3CC4=CC=CC=C4C[C@H]3O,UUCLSDHQYDLBNN-NHCUHLMSSA-N,8,3.9,8,NA,NA,NA,NA,NA,NA,NA,694,NA,NA,NA,NA,NA,NA,NA,1,8
15927964,"(2s,4r)-5-Hydroxyleucine",147.17,C6H13NO3,"InChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1",C[C@H](C[C@@H](C(=O)O)N)CO,SDCAQJCTUOFAKD-UHNVWZDZSA-N,4,-2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
15930707,Azobis(2 amidinopropane),198.27,C8H18N6,"InChI=1S/C8H18N6/c1-5(7(9)10)3-13-14-4-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H3,9,10)(H3,11,12)",CC(CN=NCC(C)C(=N)N)C(=N)N,UROBIWCNNCSPEE-UHFFFAOYSA-N,2,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
15934381,"(1R,3As,8aR)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m1/s1",CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-RBSFLKMASA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
15938962,AThTP,754.5,C22H31N9O13P3S,"InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p+1/t14-,17-,18-,22-/m1/s1",CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O,FGOYXNBJKMNPDH-SAJUPQAESA-O,4,-3.7,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
15939859,alpha-Isosparteine,234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13+,14-,15-/m0/s1",C1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-XGUBFFRZSA-N,7,2.5,1,NA,NA,7,NA,NA,2,1,66,NA,NA,464,NA,NA,133,66,4,11
15940870,"7,8-Dihydrokawain",232.27,C14H16O3,"InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m1/s1",COC1=CC(=O)O[C@@H](C1)CCC2=CC=CC=C2,VOOYTQRREPYRIW-GFCCVEGCSA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
15941002,665Coumate,281.29,C12H11NO5S,"InChI=1S/C12H11NO5S/c13-19(15,16)18-7-4-5-9-8-2-1-3-10(8)12(14)17-11(9)6-7/h4-6H,1-3H2,(H2,13,15,16)",C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3)OS(=O)(=O)N,XZCPYBOPWOEYRR-UHFFFAOYSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15941003,666Coumate,295.31,C13H13NO5S,"InChI=1S/C13H13NO5S/c14-20(16,17)19-8-5-6-10-9-3-1-2-4-11(9)13(15)18-12(10)7-8/h5-7H,1-4H2,(H2,14,16,17)",C1CCC2=C(C1)C3=C(C=C(C=C3)OS(=O)(=O)N)OC2=O,NCSGPAZSSHRKKM-UHFFFAOYSA-N,6,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15941004,668Coumate,323.4,C15H17NO5S,"InChI=1S/C15H17NO5S/c16-22(18,19)21-10-7-8-12-11-5-3-1-2-4-6-13(11)15(17)20-14(12)9-10/h7-9H,1-6H2,(H2,16,18,19)",C1CCCC2=C(CC1)C3=C(C=C(C=C3)OS(=O)(=O)N)OC2=O,UXALJZKXWIBVCR-UHFFFAOYSA-N,6,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15942005,"trans-(S)-2-((3,5-Dimethyl-4-(4-hydroxy-3-isopropylbenzyl)phenoxy)methyl)-4-(3-chlorophenyl)-2-oxo-(1,3,2)dioxaphosphorinane",515,C28H32ClO5P,"InChI=1S/C28H32ClO5P/c1-18(2)25-14-21(8-9-27(25)30)15-26-19(3)12-24(13-20(26)4)32-17-35(31)33-11-10-28(34-35)22-6-5-7-23(29)16-22/h5-9,12-14,16,18,28,30H,10-11,15,17H2,1-4H3/t28-,35+/m0/s1",CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)C(C)C)C)OC[P@@]3(=O)OCC[C@H](O3)C4=CC(=CC=C4)Cl,LGGPZDRLTDGYSQ-JADSYQMUSA-N,9,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
15942416,"4-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl]oxy]-4-oxobutanoic acid",911.9,C49H53NO16,"InChI=1S/C49H53NO16/c1-26-31(63-45(60)38(56)37(28-15-9-6-10-16-28)50-43(58)29-17-11-7-12-18-29)24-49(61)42(65-44(59)30-19-13-8-14-20-30)40-47(5,32(52)23-33-48(40,25-62-33)66-27(2)51)41(57)39(36(26)46(49,3)4)64-35(55)22-21-34(53)54/h6-20,31-33,37-40,42,52,56,61H,21-25H2,1-5H3,(H,50,58)(H,53,54)/t31-,32-,33+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1",CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)CCC(=O)O,BSGXINSYZMUJAP-NYUHLGLFSA-N,3,1.9,1,NA,NA,NA,NA,2,NA,NA,93,NA,NA,NA,NA,186,NA,NA,2,3
15942730,"(2R)-2-[[(1S)-1-(2-Amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[(2S)-4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid",607.7,C31H41N7O6,"InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22?,23?,24-,25+,26-/m0/s1",CC(C)C[C@@H](C(=O)NC(CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@H](CC3=CC=CC=C3)C(=O)O,MRXDGVXSWIXTQL-LUZREPNFSA-N,4,1.8,2,NA,NA,1,NA,3,NA,NA,131,NA,NA,65,NA,196,NA,NA,3,6
15942737,Syndyphalin SD-25,532.7,C26H36N4O6S,"InChI=1S/C26H36N4O6S/c1-30(20(17-31)14-18-6-4-3-5-7-18)24(33)16-28-26(35)23(12-13-37(2)36)29-25(34)22(27)15-19-8-10-21(32)11-9-19/h3-11,20,22-23,31-32H,12-17,27H2,1-2H3,(H,28,35)(H,29,34)/t20-,22-,23+,37?/m0/s1",CN([C@@H](CC1=CC=CC=C1)CO)C(=O)CNC(=O)[C@@H](CCS(=O)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,LNTPNMDWBGFGPX-MWXPYNPRSA-N,1,0,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
15942890,Desmosine,526.6,C24H40N5O8,"InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1",C1=C(C(=C(C=[N+]1CCCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N)CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N,VEVRNHHLCPGNDU-MUGJNUQGSA-O,6,-10.2,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
15944764,"(3S,6R,8S,9R,10S,12R,13R,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11-,15-,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@H]2[C@]1(C34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,AMOGMTLMADGEOQ-UDHFVGDGSA-N,5,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
15944765,"(3S,6R,8S,10R,13R,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10-,11+,15-,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@H]2[C@]1(C34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,FPUXKXIZEIDQKW-QOHNDBQUSA-N,5,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
15944904,"(3S,6R,8S,10R,12R,13R,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15-,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@H]2[C@]1(C34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,SQOJOAFXDQDRGF-RCKNRBJLSA-N,6,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
15945055,4'-O-beta-D-Glucosyl-5-O-methylvisamminol,452.5,C22H28O10,"InChI=1S/C22H28O10/c1-9-5-11(24)16-13(29-9)7-12-10(20(16)28-4)6-15(30-12)22(2,3)32-21-19(27)18(26)17(25)14(8-23)31-21/h5,7,14-15,17-19,21,23,25-27H,6,8H2,1-4H3",CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)OC,QVGFPTYGKPLXPK-UHFFFAOYSA-N,6,0.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
15948997,"2-Chloro-1-[2-(piperidin-1-yl)-1,3-selenazol-5-yl]ethan-1-one",291.65,C10H13ClN2OSe,"InChI=1S/C10H13ClN2OSe/c11-6-8(14)9-7-12-10(15-9)13-4-2-1-3-5-13/h7H,1-6H2",C1CCN(CC1)C2=NC=C([Se]2)C(=O)CCl,NULCUFKUILSQTF-UHFFFAOYSA-N,4,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
15950017,"n,n-Diethyl-[5-chloro-2-(4-iodophenyl)indol-3-yl]glyoxylamide",480.7,C20H18ClIN2O2,"InChI=1S/C20H18ClIN2O2/c1-3-24(4-2)20(26)19(25)17-15-11-13(21)7-10-16(15)23-18(17)12-5-8-14(22)9-6-12/h5-11,23H,3-4H2,1-2H3",CCN(CC)C(=O)C(=O)C1=C(NC2=C1C=C(C=C2)Cl)C3=CC=C(C=C3)I,UHZYSOQZEOJCEL-UHFFFAOYSA-N,1,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
15950376,Flutemetamol F-18,273.32,C14H11FN2OS,"InChI=1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3/i15-1",CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)[18F],VVECGOCJFKTUAX-HUYCHCPVSA-N,13,3.8,117,39,NA,1,NA,28,NA,NA,8012,2671,NA,68,NA,1917,NA,NA,4,185
15950826,"2-Bromo-1-(3,3-dinitroazetidin-1-yl)ethanone",268.02,C5H6BrN3O5,"InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2",C1C(CN1C(=O)CBr)([N+](=O)[O-])[N+](=O)[O-],JODKFOVZURLVTG-UHFFFAOYSA-N,6,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
15951529,Enzalutamide,464.4,C21H16F4N4O2S,"InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)",CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C,WXCXUHSOUPDCQV-UHFFFAOYSA-N,14,3.6,2,1,NA,NA,NA,NA,NA,NA,102,51,NA,NA,NA,NA,NA,NA,2,3
15953793,Timosaponin A-III,740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1,MMTWXUQMLQGAPC-YXOKLLKRSA-N,8,3.3,3,1,NA,NA,NA,1,NA,NA,221,74,NA,NA,NA,74,NA,NA,3,5
15953908,Chromomycin A3 from Streptomyces griseus,1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24+,25-,26-,27-,32-,33-,35+,36-,37-,38?,39?,40?,41?,42?,46-,47+,48-,52+,53+,54+,55-,56-,57-/m0/s1",C[C@@H]1[C@H]([C@@H](CC(O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5C[C@@H]([C@@H]([C@@H](O5)C)OC(=O)C)OC6C[C@@H]([C@@H]([C@@H](O6)C)OC)O)O)[C@H](C(=O)[C@H]([C@H](C)O)O)OC)OC7C[C@@H]([C@H]([C@@H](O7)C)O)OC8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-MTPXVABGSA-N,6,2.3,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,NA,NA,NA,1,2
15955872,"[(2S,4R,5R)-5-(6-Aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate",909.7,C30H37N15O15P2,"InChI=1S/C30H37N15O15P2/c31-22-15-25(37-5-34-22)43(8-40-15)28-12(59-61(50,51)55-4-14-18(47)20(49)29(58-14)44-9-41-16-23(32)35-6-38-26(16)44)1-11(56-28)3-54-62(52,53)60-21-19(48)13(2-46)57-30(21)45-10-42-17-24(33)36-7-39-27(17)45/h5-14,18-21,28-30,46-49H,1-4H2,(H,50,51)(H,52,53)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/t11-,12+,13+,14+,18+,19+,20+,21+,28+,29+,30+/m0/s1",C1[C@H](O[C@H]([C@@H]1OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)CO)O,UEULONNYGXQYAG-OZRHFLKWSA-N,1,-6,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
15956691,"(1S,5R,8E)-8-[(3,4-Dichlorophenyl)methylene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one",402.3,C22H21Cl2NO2,"InChI=1S/C22H21Cl2NO2/c1-25-8-7-22(15-3-2-4-16(26)11-15)12-20(25)17(21(27)13-22)9-14-5-6-18(23)19(24)10-14/h2-6,9-11,20,26H,7-8,12-13H2,1H3/b17-9+/t20-,22+/m0/s1",CN1CC[C@]2(C[C@H]1/C(=C\\C3=CC(=C(C=C3)Cl)Cl)/C(=O)C2)C4=CC(=CC=C4)O,SSPWSCFMVXPMNL-APSFWIRCSA-N,4,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
15959354,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one",462.4,C22H22O11,"InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17-,18+,20+/m1/s1",C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)CO,CIPXOJHYPOCFSV-RWGANMMZSA-N,1,1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,78,NA,155,NA,NA,2,3
15978247,"[(1R,3S,4R,5R,6R,7S,8R,11S,13S,16S,17R,18E)-6-Hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate",515.6,C28H37NO8,"InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/b14-11+/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25+,28-/m1/s1",C[C@@H]1/C=C(/[C@@]23[C@@H](C[C@@H](C(=O)O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@H]4O3)OC(=O)C5=CC=CN5)C)O)\\C,YEUSSARNQQYBKH-KFIBIINQSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
15978556,"(1S,3R,6R,7S,8S,10R,11S,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20+/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-OBZMVJQYSA-N,5,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
15981237,Resmetirom,435.2,C17H12Cl2N6O4,"InChI=1S/C17H12Cl2N6O4/c1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h3-5,7H,1-2H3,(H,23,26)(H,21,27,28)",CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C(=N3)C#N)Cl,FDBYIYFVSAHJLY-UHFFFAOYSA-N,9,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
15981486,"3-(1,1-Dioxothiazinan-2-yl)-5-(ethylamino)-2-fluoro-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide",636.7,C31H36F4N4O4S,"InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1",CCNC1=CC(=C(C(=C1)N2CCCCS2(=O)=O)F)C(=O)N[C@@H](CC3=CC=CC=C3)[C@@H](CNCC4=CC(=CC=C4)C(F)(F)F)O,DGEILIRHSDUTDK-XTEPFMGCSA-N,7,4.6,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
15981509,Doxanthrine,269.29,C16H15NO3,"InChI=1S/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1",C1[C@@H]2[C@H](C3=CC=CC=C3CN2)C4=CC(=C(C=C4O1)O)O,QDUNOUQOKOYLCH-MLGOLLRUSA-N,7,1.9,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,273,NA,182,NA,NA,2,5
15983954,PubChem CID: 15983954; (Acyl-CoA); [M+H]+;,897.7,C27H46N7O19P3S,"InChI=1S/C27H46N7O19P3S/c1-26(2,21(39)24(40)30-6-4-16(36)29-7-9-57-17(37)10-27(3,41)5-8-35)12-50-56(47,48)53-55(45,46)49-11-15-20(52-54(42,43)44)19(38)25(51-15)34-14-33-18-22(28)31-13-32-23(18)34/h13-15,19-21,25,35,38-39,41H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/t15-,19?,20+,21-,25-,27-/m1/s1",C[C@@](CCO)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,JFMNRCSZAUKVCF-DTPRBWARSA-N,0,-6.5,38,20,1,3,NA,20,NA,NA,1931,1016,51,152,NA,1016,NA,NA,5,82
15983988,Trelagliptin,357.4,C18H20FN5O2,"InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1",CN1C(=O)C=C(N(C1=O)CC2=C(C=CC(=C2)F)C#N)N3CCC[C@H](C3)N,IWYJYHUNXVAVAA-OAHLLOKOSA-N,9,0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,2,2
15984016,Serofendic acid,382.6,C21H34O4S,"InChI=1S/C21H34O4S/c1-19-7-4-8-20(2,18(23)24)15(19)6-10-21-9-5-13(11-16(19)21)14(17(21)22)12-26(3)25/h13-17,22H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,16-,17+,19+,20+,21-,26?/m0/s1",C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@H]([C@H]4O)CS(=O)C)(C)C(=O)O,RSTMEZAVUUMLEO-OTPBFAOLSA-N,5,3.3,1,NA,NA,2,NA,7,1,NA,81,NA,NA,162,NA,566,81,NA,4,11
15984937,Camicinal,424.6,C25H33FN4O,"InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1",C[C@H]1CN(CCN1)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)F,RZKDEGZIFSJVNA-IBGZPJMESA-N,10,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
15985904,(E)-N-(2-Aminophenyl)-3-(1-((4-(1-methyl-1H-pyrazol-4-yl)phenyl)sulfonyl)-1H-pyrrol-3-yl)acrylamide,447.5,C23H21N5O3S,"InChI=1S/C23H21N5O3S/c1-27-16-19(14-25-27)18-7-9-20(10-8-18)32(30,31)28-13-12-17(15-28)6-11-23(29)26-22-5-3-2-4-21(22)24/h2-16H,24H2,1H3,(H,26,29)/b11-6+",CN1C=C(C=N1)C2=CC=C(C=C2)S(=O)(=O)N3C=CC(=C3)/C=C/C(=O)NC4=CC=CC=C4N,PRXXYMVLYKJITB-IZZDOVSWSA-N,11,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
16003447,"5-(Furan-2-yl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide",286.29,C14H14N4O3,"InChI=1S/C14H14N4O3/c19-14(16-4-2-6-18-7-5-15-10-18)11-9-13(21-17-11)12-3-1-8-20-12/h1,3,5,7-10H,2,4,6H2,(H,16,19)",C1=COC(=C1)C2=CC(=NO2)C(=O)NCCCN3C=CN=C3,PQXINDBPUDNMPE-UHFFFAOYSA-N,7,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
16004692,Macitentan,588.3,C19H20Br2N6O4S,"InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)",CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br,JGCMEBMXRHSZKX-UHFFFAOYSA-N,15,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
16005981,(Z)-3-(4-Chloroanilino)-N-(4-chlorophenyl)-2-(3-methylisoxazol-5-yl)prop-2-enamide,388.2,C19H15Cl2N3O2,"InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11-",CC1=NOC(=C1)/C(=C/NC2=CC=C(C=C2)Cl)/C(=O)NC3=CC=C(C=C3)Cl,VMAKIACTLSBBIY-BOPFTXTBSA-N,9,5.2,7,NA,NA,NA,NA,NA,NA,NA,566,NA,NA,NA,NA,NA,NA,NA,1,7
16007240,Gypenoside XLIX,1047.2,C52H86O21,"InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O,AFEVCSJFNQWWDF-AZFNEDKCSA-N,4,0.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
16013152,"5-(((4-(4-Methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-3-(p-tolyl)-1,2,4-oxadiazole",456.5,C24H20N6O2S,"InChI=1S/C24H20N6O2S/c1-16-3-5-17(6-4-16)22-26-21(32-29-22)15-33-24-28-27-23(18-11-13-25-14-12-18)30(24)19-7-9-20(31-2)10-8-19/h3-14H,15H2,1-2H3",CC1=CC=C(C=C1)C2=NOC(=N2)CSC3=NN=C(N3C4=CC=C(C=C4)OC)C5=CC=NC=C5,KRIKILRRJCIWNB-UHFFFAOYSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
16016585,4-Isopropoxy-N-(2-methylquinolin-8-yl)benzamide,320.4,C20H20N2O2,"InChI=1S/C20H20N2O2/c1-13(2)24-17-11-9-16(10-12-17)20(23)22-18-6-4-5-15-8-7-14(3)21-19(15)18/h4-13H,1-3H3,(H,22,23)",CC1=NC2=C(C=CC=C2NC(=O)C3=CC=C(C=C3)OC(C)C)C=C1,GVGVYDCVFBGALZ-UHFFFAOYSA-N,7,4.2,1,NA,NA,3,NA,NA,NA,NA,84,NA,NA,252,NA,NA,NA,NA,2,4
16019980,"(2S)-2,3-Dihydroxypropyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",378.5,C23H38O4,"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO)O,DCPCOKIYJYGMDN-HUDVFFLJSA-N,9,5.5,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
16020046,"4-[4-(3-Hydroxyphenyl)-3-(4-methylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid",425.4,C25H19N3O4,"InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)",CC1=CC=C(C=C1)C2=NNC3=C2C(N(C3=O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC=C5)O,VGUQVYZXABOXCX-UHFFFAOYSA-N,7,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
16036762,M-5Mpep,223.27,C15H13NO,"InChI=1S/C15H13NO/c1-12-6-8-14(16-11-12)9-7-13-4-3-5-15(10-13)17-2/h3-6,8,10-11H,1-2H3",CC1=CN=C(C=C1)C#CC2=CC(=CC=C2)OC,CCQPQKFLWKYOMJ-UHFFFAOYSA-N,6,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
16038120,"5-Chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)phenyl)pyrimidine-2,4-diamine",614.2,C30H40ClN7O3S,"InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)",CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC,QQWUGDVOUVUTOY-UHFFFAOYSA-N,9,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
16038368,trans-AUCB,412.5,C24H32N2O4,"InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)",C1CC(CCC1NC(=O)NC23CC4CC(C2)CC(C4)C3)OC5=CC=C(C=C5)C(=O)O,KNBWKJBQDAQARU-UHFFFAOYSA-N,9,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
16038386,Unii-N9C1C7XL4E,333.4,C18H24FN3O2,"InChI=1S/C18H24FN3O2/c1-12-10-15(19)17-16(11-12)22(18(23)20-17)14-2-6-21(7-3-14)13-4-8-24-9-5-13/h10-11,13-14H,2-9H2,1H3,(H,20,23)",CC1=CC2=C(C(=C1)F)NC(=O)N2C3CCN(CC3)C4CCOCC4,KRRSQJOVDWYKHH-UHFFFAOYSA-N,5,2.2,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
16040297,Unii-CI7PP08fln,332.4,C16H16FN3O2S,"InChI=1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3/b6-4+/i1-1",CN([11CH3])C1=NC=C(S1)/C=C/C2=NC3=C(O2)C=C(C=C3)OCCF,GSZMUPHKOPBPPS-BOSKHGQCSA-N,5,3.9,4,2,NA,NA,NA,1,NA,NA,359,179,NA,NA,NA,90,NA,NA,3,7
16042343,"Benzoic acid, 2-hydroxy-5-((2-(4-(trifluoromethyl)phenyl)ethyl)amino)-",325.28,C16H14F3NO3,"InChI=1S/C16H14F3NO3/c17-16(18,19)11-3-1-10(2-4-11)7-8-20-12-5-6-14(21)13(9-12)15(22)23/h1-6,9,20-21H,7-8H2,(H,22,23)",C1=CC(=CC=C1CCNC2=CC(=C(C=C2)O)C(=O)O)C(F)(F)F,UTMVACIBQLDZLP-UHFFFAOYSA-N,5,5.4,2,NA,NA,NA,NA,3,NA,NA,186,NA,NA,NA,NA,279,NA,NA,2,5
16042458,"2-Methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piperidin-1-yl)pyridazin-3-yl)-1,3,4-thiadiazole",421.4,C19H18F3N5OS,"InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3",CC1=NN=C(S1)C2=NN=C(C=C2)N3CCC(CC3)OC4=CC=CC=C4C(F)(F)F,NVUJDKDVOZVALT-UHFFFAOYSA-N,7,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
16042541,Neuroprotectin D1,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1",CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O,CRDZYJSQHCXHEG-SFVBTVKNSA-N,10,4,26,1,NA,4,NA,31,NA,NA,1728,66,NA,266,NA,2061,NA,NA,4,62
16046145,Cypmpo,247.23,C10H18NO4P,"InChI=1S/C10H18NO4P/c1-9(2)7-14-16(13,15-8-9)10(3)5-4-6-11(10)12/h6H,4-5,7-8H2,1-3H3",CC1(COP(=O)(OC1)C2(CCC=[N+]2[O-])C)C,OSKIWEPJAIOTFB-UHFFFAOYSA-N,6,-0.3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,88,NA,88,88,NA,3,3
16046239,"(3-Bromo-2,5-dimethoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine",272.14,C11H14BrNO2,"InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3",COC1=CC(=C(C2=C1C(C2)CN)OC)Br,MPBCKKVERDTCEL-UHFFFAOYSA-N,8,0.4,4,1,NA,1,NA,3,NA,NA,313,78,NA,78,NA,235,NA,NA,4,9
16048558,(-)-Kawain,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m1/s1",COC1=CC(=O)O[C@@H](C1)/C=C/C2=CC=CC=C2,XEAQIWGXBXCYFX-ABZNLYFFSA-N,7,2.5,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
16049314,Methoxy-X04,344.4,C23H20O3,"InChI=1S/C23H20O3/c1-26-23-16-19(3-2-17-6-12-21(24)13-7-17)5-11-20(23)10-4-18-8-14-22(25)15-9-18/h2-16,24-25H,1H3/b3-2+,10-4+",COC1=C(C=CC(=C1)/C=C/C2=CC=C(C=C2)O)/C=C/C3=CC=C(C=C3)O,FGYNZFHVGOFCMD-KHVHPYDTSA-N,7,5.7,18,NA,NA,1,NA,4,NA,NA,1439,NA,NA,80,NA,320,NA,NA,3,23
16051930,Norgestrel,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1",CC[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=O)CC[C@H]34,WWYNJERNGUHSAO-CULCCENASA-N,16,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,123,61,NA,2,3
16051933,Deamino-[Cys1]arginine vasopressin,1069.2,C46H64N14O12S2,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29-,30-,31-,32-,33-,34-/m0/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,NFLWUMRGJYTJIN-NXBWRCJVSA-N,13,-4,2,NA,NA,11,NA,4,1,1,98,NA,NA,541,NA,197,49,49,5,19
16051945,"N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S)-21-(2-Aminoethylamino)-3-[(1S)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36+,37+,38-,40+,41+,42+,43+,44+,45+,46-/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-IOWAMHHWSA-N,11,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
16051947,"(1R,9S,12S,13S,14S,17R,21S,23S,24R,25S,27R)-12-[(1E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31+,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-ZPSXYTITSA-N,10,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
16058157,"(1S,9R,10S,16R)-14,16-Dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one",274.4,C17H26N2O,"InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12-,13+,17+/m1/s1",C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@]4(C1)[C@H]2CCCN4C,HXJHQEWSHQXRPH-FJZAXULXSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16061089,17(18)-EpETE,318.4,C20H30O3,"InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/b5-3-,8-6-,11-9-,14-12-",CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O,GPQVVJQEBXAKBJ-JPURVOHMSA-N,8,4.8,1,1,NA,NA,NA,2,NA,NA,77,77,NA,NA,NA,155,NA,NA,3,4
16061119,"14,15-DiHETE",336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4-,9-7-,12-3-,13-10-",CC/C=C\\CC(C(C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O,BLWCDFIELVFRJY-QXBXTPPVSA-N,7,3.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
16061120,"17,18-DiHETE",336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-",CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O,XYDVGNAQQFWZEF-JPURVOHMSA-N,8,3.8,2,1,NA,NA,NA,1,NA,NA,173,87,NA,NA,NA,87,NA,NA,3,4
16061125,Resolvin E2,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1",CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O,KPRHYAOSTOHNQA-NNQKPOSRSA-N,8,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
16061135,"(4Z,7S,9E,11E,13Z,15E,17S,19Z)-7,8,17-Trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21-/m0/s1",CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C([C@H](C/C=C\\CCC(=O)O)O)O)O,OIWTWACQMDFHJG-NJIQAZPPSA-N,4,3.1,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,139,NA,NA,2,3
16061136,"(4Z,7R,8E,10Z,12E,14E,17S,19Z)-7,16,17-Trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20-,21?/m0/s1",CC/C=C\\C[C@@H](C(/C=C/C=C/C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O)O,IKFAUGXNBOBQDM-GIINMYNKSA-N,8,3.1,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
16061148,"19,20-DiHDPA",362.5,C22H34O4,"InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/b4-3-,9-7-,10-8-,15-13-,16-14-",CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O,FFXKPSNQCPNORO-MBYQGORISA-N,7,4.4,1,2,NA,NA,NA,1,NA,NA,91,182,NA,NA,NA,91,NA,NA,3,4
16061290,Myxol,584.9,C40H56O3,"InChI=1S/C40H56O3/c1-30(18-13-20-32(3)21-15-23-34(5)25-27-38(42)40(9,10)43)16-11-12-17-31(2)19-14-22-33(4)24-26-37-35(6)28-36(41)29-39(37,7)8/h11-27,36,38,41-43H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t36-,38+/m1/s1",CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@H](C(C)(C)O)O)/C)/C,JJPMVSRTRMLHST-XDLIQHAKSA-N,5,10.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
16061350,"(3S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24?,25-,26+,27+,28+,29-/m1/s1",C/C=C(\\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C,OSELKOCHBMDKEJ-JIILJYHASA-N,3,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
16062593,"4-[(S)-Amino(carboxy)methyl]benzene-1,2-dicarboxylic acid",239.18,C10H9NO6,"InChI=1S/C10H9NO6/c11-7(10(16)17)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,7H,11H2,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1",C1=CC(=C(C=C1[C@@H](C(=O)O)N)C(=O)O)C(=O)O,IJVMOGKBEVRBPP-ZETCQYMHSA-N,9,-2.7,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,375,NA,NA,NA,NA,1,5
16063245,Radotinib,530.5,C27H21F3N8O,"InChI=1S/C27H21F3N8O/c1-16-3-4-18(9-23(16)37-26-33-6-5-22(36-26)24-13-31-7-8-32-24)25(39)35-20-10-19(27(28,29)30)11-21(12-20)38-14-17(2)34-15-38/h3-15H,1-2H3,(H,35,39)(H,33,36,37)",CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=NC=CN=C5,DUPWHXBITIZIKZ-UHFFFAOYSA-N,10,3.9,1,NA,NA,2,NA,2,NA,NA,78,NA,NA,155,NA,155,NA,NA,3,5
16065021,"6,6-Dimethyl-2-phenylethynyl-7,8-dihydro-6H-quinolin-5-one",275.3,C19H17NO,"InChI=1S/C19H17NO/c1-19(2)13-12-17-16(18(19)21)11-10-15(20-17)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3",CC1(CCC2=C(C1=O)C=CC(=N2)C#CC3=CC=CC=C3)C,GXHZJFOEDFUGMK-UHFFFAOYSA-N,8,4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
16066857,"2,3 Dihydroamentoflavone",540.5,C30H20O10,"InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2",C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O,JVBCTBWKMWXQQO-UHFFFAOYSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
16068385,"(1S,4S)-2,2-Dimethyl-5-(6-phenylpyridazin-3-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane iodide",281.38,C17H21N4,"InChI=1S/C17H21N4/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/q+1/t14-,15-/m0/s1",C[N+]1(C[C@@H]2C[C@H]1CN2C3=NN=C(C=C3)C4=CC=CC=C4)C,AKMKIDQMKPFYDJ-GJZGRUSLSA-N,2,2.1,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
16071083,"N'-[3-(Dimethylamino)propyl]-N,N-dimethyl-N'-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]propane-1,3-diamine",552.8,C34H42N5S,"InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1",CN\\1C2=CC=CC=C2S/C1=C/C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C,ZYFVNVRFVHJEIU-UHFFFAOYSA-N,3,7.7,NA,NA,1,1,NA,2,NA,NA,NA,NA,67,67,NA,134,NA,NA,3,4
16071605,Cerlapirdine,409.5,C22H23N3O3S,"InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)",CN(C)CCCOC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43,NXQGEDVQXVTCDA-UHFFFAOYSA-N,9,4.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
16072211,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31?,34?,35?,36?,37?,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\\7/C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-JNNKFOOBSA-N,0,-3.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,1,1
16072310,"(Z)-4-[(2R,8R,17R,19S)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27?,36+,37+,38-/m0/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-GGBYEPGGSA-N,4,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
16074496,H-Vhvasgy-NH2,730.8,C33H50N10O9,"InChI=1S/C33H50N10O9/c1-16(2)26(34)32(51)41-23(11-20-12-36-15-38-20)31(50)43-27(17(3)4)33(52)39-18(5)29(48)42-24(14-44)30(49)37-13-25(46)40-22(28(35)47)10-19-6-8-21(45)9-7-19/h6-9,12,15-18,22-24,26-27,44-45H,10-11,13-14,34H2,1-5H3,(H2,35,47)(H,36,38)(H,37,49)(H,39,52)(H,40,46)(H,41,51)(H,42,48)(H,43,50)/t18-,22-,23-,24-,26-,27-/m0/s1",C[C@@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)N,TXOXTHGVVNHOEP-OVHSKXLQSA-N,3,-1.4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
16078986,"1,4-Di[3-(3-isothiocyanatophenyl)thioureido]butane",472.7,C20H20N6S4,"InChI=1S/C20H20N6S4/c27-13-23-15-5-3-7-17(11-15)25-19(29)21-9-1-2-10-22-20(30)26-18-8-4-6-16(12-18)24-14-28/h3-8,11-12H,1-2,9-10H2,(H2,21,25,29)(H2,22,26,30)",C1=CC(=CC(=C1)N=C=S)NC(=S)NCCCCNC(=S)NC2=CC(=CC=C2)N=C=S,QOHNRGHTJPFMSL-UHFFFAOYSA-N,9,6.3,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,224,NA,149,NA,NA,2,5
16083184,8-Lavandulylkaempferol,422.5,C25H26O6,"InChI=1S/C25H26O6/c1-13(2)5-6-16(14(3)4)11-18-19(27)12-20(28)21-22(29)23(30)24(31-25(18)21)15-7-9-17(26)10-8-15/h5,7-10,12,16,26-28,30H,3,6,11H2,1-2,4H3",CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C(=C)C)C,RLJJIYPLHFCLRD-UHFFFAOYSA-N,5,6.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
16086382,"((R)-4-Bromo-3,6-dimethoxybenzocyclobuten-1-yl)methylamine",272.14,C11H14BrNO2,"InChI=1S/C11H14BrNO2/c1-14-9-4-8(12)11(15-2)7-3-6(5-13)10(7)9/h4,6H,3,5,13H2,1-2H3/t6-/m0/s1",COC1=CC(=C(C2=C1[C@@H](C2)CN)OC)Br,MPBCKKVERDTCEL-LURJTMIESA-N,8,0.4,4,1,NA,1,NA,3,NA,NA,313,78,NA,78,NA,235,NA,NA,4,9
16086648,"(3R,8R,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17-/m1/s1",CCCCCCC/C=C\\[C@H](C#CC#C[C@@H](C=C)O)O,QWCNQXNAFCBLLV-QYRJGMMTSA-N,3,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
16088181,Nubenolide,260.279,C15H16O4,"InChI=1S/C15H16O4/c1-6-4-9(16)11-7(2)5-10-13(14(17)12(6)11)8(3)15(18)19-10/h4,10,12,14,17H,5H2,1-3H3/t10-,12-,14+/m1/s1",CC1=C2[C@H]([C@@H](C3=C(C(=O)O[C@@H]3C1)C)O)C(=CC2=O)C,ASIVTMRMNHENCL-QKCSRTOESA-N,3,-0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16094751,"(S)-Quinolin-3-ylmethyl 2-((((S)-3-bromo-4,5-dihydroisoxazol-5-yl)methyl)carbamoyl)pyrrolidine-1-carboxylate",461.3,C20H21BrN4O4,"InChI=1S/C20H21BrN4O4/c21-18-9-15(29-24-18)11-23-19(26)17-6-3-7-25(17)20(27)28-12-13-8-14-4-1-2-5-16(14)22-10-13/h1-2,4-5,8,10,15,17H,3,6-7,9,11-12H2,(H,23,26)/t15-,17-/m0/s1",C1C[C@H](N(C1)C(=O)OCC2=CC3=CC=CC=C3N=C2)C(=O)NC[C@@H]4CC(=NO4)Br,FDWIPZHANLQVMF-RDJZCZTQSA-N,7,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
16098308,Salaceyin A,292.4,C18H28O3,"InChI=1S/C18H28O3/c1-14(2)10-7-5-3-4-6-8-11-15-12-9-13-16(19)17(15)18(20)21/h9,12-14,19H,3-8,10-11H2,1-2H3,(H,20,21)",CC(C)CCCCCCCCC1=C(C(=CC=C1)O)C(=O)O,GTFMLRZLGJZNBV-UHFFFAOYSA-N,5,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
16109859,Excelsione,358.3,C18H14O8,"InChI=1S/C18H14O8/c1-6-3-10(20)8(4-19)15-11(6)18(23)26-14-7(2)9-5-24-17(22)12(9)13(21)16(14)25-15/h3,19-21H,4-5H2,1-2H3",CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=C3C)COC4=O)O)CO)O,FXSNMBKDCKMTHJ-UHFFFAOYSA-N,4,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
16112812,"(3As,6R,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one",291.26,C12H13N5O4,"InChI=1S/C12H13N5O4/c1-12(2)20-6-7(21-12)11(18)19-10(6)17-4-16-5-8(13)14-3-15-9(5)17/h3-4,6-7,10H,1-2H3,(H2,13,14,15)/t6-,7+,10-/m1/s1",CC1(O[C@@H]2[C@H](O1)C(=O)O[C@H]2N3C=NC4=C(N=CN=C43)N)C,DHJBJYYXKZYYBA-MATHAZKKSA-N,1,-0.2,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,191,NA,191,NA,NA,2,4
16116566,2'-Amino-2-thio-UTP,499.22,C9H16N3O13P3S,"InChI=1S/C9H16N3O13P3S/c10-6-7(14)4(23-8(6)12-2-1-5(13)11-9(12)29)3-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,4,6-8,14H,3,10H2,(H,18,19)(H,20,21)(H,11,13,29)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N,UWTUUIWWVPWHAA-XVFCMESISA-N,7,-8.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
16117395,N-Caproyl dopamine,251.32,C14H21NO3,"InChI=1S/C14H21NO3/c1-2-3-4-5-14(18)15-9-8-11-6-7-12(16)13(17)10-11/h6-7,10,16-17H,2-5,8-9H2,1H3,(H,15,18)",CCCCCC(=O)NCCC1=CC(=C(C=C1)O)O,ODJNGBZDRBDOLJ-UHFFFAOYSA-N,5,1.2,NA,NA,NA,3,NA,3,NA,NA,NA,NA,NA,279,NA,279,NA,NA,2,6
16119086,"(1R,3R)-N-Ethyl-3-fluoro-3-(3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl)cyclobutane-1-carboxamide",322.4,C18H24F2N2O,"InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)",CCNC(=O)C1CC(C1)(C2=CC(=C(C=C2)CN3CCCC3)F)F,SXMBKHYDZOCBMT-UHFFFAOYSA-N,9,2.5,3,NA,NA,NA,NA,NA,NA,NA,269,NA,NA,NA,NA,NA,NA,NA,1,3
16119181,"(2S)-N-[(2S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide",315.41,C15H29N3O4,"InChI=1S/C15H29N3O4/c1-9(2)7-10(8-11(19)18-22)13(20)17-12(14(21)16-6)15(3,4)5/h9-10,12,22H,7-8H2,1-6H3,(H,16,21)(H,17,20)(H,18,19)/t10-,12+/m0/s1",CC(C)C[C@@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C,QRXOZHSEEGNRFC-CMPLNLGQSA-N,2,1.1,2,NA,NA,2,NA,NA,NA,NA,167,NA,NA,167,NA,NA,NA,NA,2,4
16119814,"(10R,12S)-Caspofungin",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1",CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-WVDDFWQHSA-N,11,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
16122509,Asp-Arg,289.29,C10H19N5O5,"InChI=1S/C10H19N5O5/c11-5(4-7(16)17)8(18)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N,PSZNHSNIGMJYOZ-WDSKDSINSA-N,6,-5.3,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,NA,NA,NA,2,2
16122583,"2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid",474.5,C31H26N2O3,"InChI=1S/C31H26N2O3/c1-2-27-30(22-12-5-3-6-13-22)31(23-14-7-4-8-15-23)32-33(27)28-19-10-9-18-26(28)24-16-11-17-25(20-24)36-21-29(34)35/h3-20H,2,21H2,1H3,(H,34,35)",CCC1=C(C(=NN1C2=CC=CC=C2C3=CC(=CC=C3)OCC(=O)O)C4=CC=CC=C4)C5=CC=CC=C5,SJRVJRYZAQYCEE-UHFFFAOYSA-N,8,7.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
16122818,"4-(3,3-Dimethyl-butyrylamino)-3,5-difluoro-n-thiazol-2-yl-benzamide",353.4,C16H17F2N3O2S,"InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)",CC(C)(C)CC(=O)NC1=C(C=C(C=C1F)C(=O)NC2=NC=CS2)F,KEUJAGGJGBWRFC-UHFFFAOYSA-N,8,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
16123252,1-Ethoxycarbonyloxyethyl 2-[[2-[(2-amino-4-methylsulfanylbutyl)disulfanylmethyl]-3-phenylpropanoyl]amino]acetate,518.7,C22H34N2O6S3,"InChI=1S/C22H34N2O6S3/c1-4-28-22(27)30-16(2)29-20(25)13-24-21(26)18(12-17-8-6-5-7-9-17)14-32-33-15-19(23)10-11-31-3/h5-9,16,18-19H,4,10-15,23H2,1-3H3,(H,24,26)",CCOC(=O)OC(C)OC(=O)CNC(=O)C(CC1=CC=CC=C1)CSSCC(CCSC)N,BJCNUZJDFWFVBY-UHFFFAOYSA-N,4,3.4,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
16126794,Isoorientin 2''-O-rhamnoside,594.5,C27H30O15,"InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,IUYFTHKQEWZTHY-LQQQXCKLSA-N,4,-1.2,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
16126816,N-[(2-Methoxyphenyl)methyl]-N-(2-phenoxyphenyl)acetamide,346.4,C22H21NO3,"InChI=1S/C22H21NO3/c1-17(24)23(16-18-10-6-8-14-21(18)25-2)20-13-7-9-15-22(20)26-19-11-4-3-5-12-19/h3-15H,16H2,1-2H3/i2-1",CC(=O)N(CC1=CC=CC=C1O[11CH3])C2=CC=CC=C2OC3=CC=CC=C3,BQEBXBPAKJNHQZ-JVVVGQRLSA-N,4,4.3,8,1,NA,5,NA,2,1,NA,592,74,NA,370,NA,148,74,NA,5,17
16129483,Amiselimod,377.4,C19H30F3NO3,"InChI=1S/C19H30F3NO3/c1-2-3-4-5-6-11-26-17-8-7-15(12-16(17)19(20,21)22)9-10-18(23,13-24)14-25/h7-8,12,24-25H,2-6,9-11,13-14,23H2,1H3",CCCCCCCOC1=C(C=C(C=C1)CCC(CO)(CO)N)C(F)(F)F,JVCPIJKPAKAIIP-UHFFFAOYSA-N,7,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
16129627,Melitten,2846.5,C131H229N39O31,InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,VDXZNPDIRNWWCW-UHFFFAOYSA-N,8,-2.7,3,NA,NA,4,NA,9,NA,NA,167,NA,NA,223,NA,502,NA,NA,3,16
16129629,Cidecin,1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-OFNKPWESSA-N,9,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
16129675,Ceruletide,1352.4,C58H73N13O21S2,"InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O,YRALAIOMGQZKOW-HYAOXDFASA-N,10,-3,1,NA,NA,3,NA,5,3,NA,50,NA,NA,149,NA,248,149,NA,4,12
16129681,Somatostatin acetate,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O,NHXLMOGPVYXJNR-UHFFFAOYSA-N,9,-3.1,390,153,102,108,1,143,36,5,14624,5737,3825,4050,37,5362,1350,187,8,938
16129685,Dynorphin,2147.5,C99H155N31O23,InChI=1S/C99H155N31O23/c1-7-55(6)81(129-86(142)66(28-18-40-112-98(107)108)118-83(139)65(27-17-39-111-97(105)106)120-88(144)70(44-54(4)5)125-89(145)71(46-56-21-9-8-10-22-56)117-79(135)52-115-78(134)51-116-82(138)61(102)45-57-31-33-59(131)34-32-57)94(150)122-67(29-19-41-113-99(109)110)95(151)130-42-20-30-75(130)93(149)121-64(26-14-16-38-101)85(141)124-69(43-53(2)3)87(143)119-63(25-13-15-37-100)84(140)126-72(47-58-50-114-62-24-12-11-23-60(58)62)90(146)128-74(49-80(136)137)92(148)127-73(48-77(104)133)91(147)123,CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)N,JMNJYGMAUMANNW-UHFFFAOYSA-N,6,-7.8,21,3,19,58,3,37,23,NA,1109,158,1003,3062,158,1953,1214,NA,7,164
16129688,Decanoyl-DL-Trp-DL-Asn-DL-Asp-DL-xiThr(1)-Gly-DL-Orn-DL-Asp-DL-Ala-DL-Asp-Gly-DL-Ser-DL-Glu(3-Me)-DL-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-UHFFFAOYSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
16129704,Bivalirudin,2180.3,C98H138N24O33,InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-3,CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=C6)N,OIRCOABEOLEUMC-GEJPAHFPSA-N,11,-7.1,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,NA,NA,NA,NA,NA,1,1
16129706,Somatostatin,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O,NHXLMOGPVYXJNR-ATOGVRKGSA-N,12,-3.1,390,153,102,108,1,143,36,5,14622,5736,3824,4049,37,5361,1350,187,8,938
16129736,CID 16129736,1328.8,C61H45Cl6N7O15,"InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44-,46+,47-,48+,49+/m0/s1",CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)C[C@@H](C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O,JJGZGELTZPACID-NJFJLHGKSA-N,5,9.8,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,NA,NA,NA,3,3
16129738,Rugosin E,1723.2,C75H54O48,"InChI=1S/C75H54O48/c76-14-40(116-66(104)17-1-26(77)46(90)27(78)2-17)62(119-67(105)18-3-28(79)47(91)29(80)4-18)61-38(89)15-113-71(109)24-13-39(54(98)58(102)45(24)44-22(72(110)118-61)10-35(86)52(96)57(44)101)115-60-25(12-37(88)53(97)59(60)103)74(112)123-75-65(122-69(107)20-7-32(83)49(93)33(84)8-20)64(121-68(106)19-5-30(81)48(92)31(82)6-19)63-41(117-75)16-114-70(108)21-9-34(85)50(94)55(99)42(21)43-23(73(111)120-63)11-36(87)51(95)56(43)100/h1-14,38,40-41,61-65,75,77-103H,15-16H2/t38-,40+,41-,61-,62-,63-,64+,65-",C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@@H]([C@H]([C@H]6[C@H](O5)COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O,FJVMRJWMETUPFP-AIGHVOLPSA-N,4,2.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
16129778,Tannic acid,1701.2,C76H52O46,"InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O,LRBQNJMCXXYXIU-PPKXGCFTSA-N,16,6.2,22,4,1,5,NA,14,NA,NA,1173,213,53,267,NA,746,NA,NA,5,46
16129864,Lanthiopeptin,2041.3,C89H125N25O25S3,InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5,CC1C2C(=O)NC(C(=O)NC(C(=O)NC3CSCC4C(=O)NC(CS1)C(=O)NC(CNCCCCC(NC(=O)C(C(SCC(C(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)N)CCCNC(=N)N)N)C)NC(=O)C(NC(=O)CNC(=O)C(NC3=O)C(C(=O)O)O)CC(=O)N)C(=O)O)C(=O)NC(C(=O)NCC(=O)N5CCCC5C(=O)NC(C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8,QJDWKBINWOWJNZ-UHFFFAOYSA-N,5,-9.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
16129869,Punicalagin,1084.7,C48H28O30,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2",C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O,ZJVUMAFASBFUBG-UHFFFAOYSA-N,13,1.7,9,2,NA,4,NA,7,1,NA,585,130,NA,260,NA,455,65,NA,5,23
16129878,Tannic acid (TN),1701.2,C76H52O46,"InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2",C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O,LRBQNJMCXXYXIU-UHFFFAOYSA-N,13,6.2,22,4,1,5,NA,14,NA,NA,1173,213,53,267,NA,746,NA,NA,5,46
16130140,Gramicidina,1882.3,C99H140N20O17,"InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-",C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O,ZWCXYZRRTRDGQE-SORVKSEFSA-N,10,10.7,4,NA,1,7,NA,4,NA,NA,246,NA,62,431,NA,246,NA,NA,4,16
16130199,Fuzeon,4492,C204H301N51O64,InChI=1S/C204H301N51O64/c1-20-102(15)166(253-195(310)137(75-100(11)12)239-200(315)150(93-258)251-190(305)143(82-112-90-215-95-219-112)248-203(318)167(103(16)21-2)254-196(311)138(76-101(13)14)240-201(316)151(94-259)252-204(319)168(105(18)260)255-197(312)139(221-106(19)261)78-108-45-47-113(262)48-46-108)202(317)233-131(58-68-164(280)281)178(293)228-130(57-67-163(278)279)182(297)250-149(92-257)198(313)232-125(52-62-155(210)266)179(294)245-145(84-157(212)268)191(306)229-124(51-61-154(209)265)175(290)224-122(49-,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC,PEASPLKKXBYDKL-FXEVSJAOSA-N,14,-14.7,NA,1,NA,NA,NA,1,NA,NA,NA,60,NA,NA,NA,60,NA,NA,2,2
16130216,Cinnamycin,2041.3,C89H125N25O25S3,InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5,C[C@@H]1C2C(=O)N[C@@H](CCCCNC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5C(SC[C@@H](C(=O)N3)NC(=O)[C@H](CSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)N)[C@H](C(=O)O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC6=CC=CC=C6)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS1)N)CCCNC(=N)N)CCC(=O)N)C)CC7=CC=CC=C7)CC8=CC=CC=C8)C(=O)O,QJDWKBINWOWJNZ-IDGBIKHQSA-N,5,-9.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
16130489,Dermaseptin,3455.1,C152H257N43O44S2,InChI=1S/C152H257N43O44S2/c1-27-77(12)118(147(233)190-110(70-196)146(232)178-98(44-46-111(158)201)131(217)163-68-115(205)192-120(87(22)198)149(235)181-101(152(238)239)45-47-112(159)202)193-151(237)122(89(24)200)195-145(231)109(63-117(207)208)185-129(215)84(19)169-126(212)81(16)168-125(211)80(15)167-113(203)66-164-132(218)102(56-72(2)3)183-128(214)83(18)170-127(213)82(17)172-134(220)94(40-30-34-50-153)174-114(204)67-162-124(210)79(14)171-140(226)108(62-91-65-160-71-166-91)189-143(229)105(59-75(8)9)184-130(21,CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC,YFHLIDBAPTWLGU-CTKMSOPVSA-N,7,-12.2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
16130938,Antide,1591.3,C82H108ClN17O14,"InChI=1S/C82H108ClN17O14/c1-50(2)41-65(76(108)95-64(26-11-12-37-88-51(3)4)82(114)100-40-18-27-70(100)81(113)91-52(5)71(84)103)96-75(107)63(25-10-14-39-90-73(105)60-23-17-36-87-48-60)93-74(106)62(24-9-13-38-89-72(104)59-22-16-35-86-47-59)94-80(112)69(49-101)99-79(111)68(45-56-19-15-34-85-46-56)98-78(110)67(43-54-29-32-61(83)33-30-54)97-77(109)66(92-53(6)102)44-55-28-31-57-20-7-8-21-58(57)42-55/h7-8,15-17,19-23,28-36,42,46-48,50-52,62-70,88,101H,9-14,18,24-27,37-41,43-45,49H2,1-6H3,(H2,84,103)(H,89,104)(H,90,",C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)NC(=O)[C@H](CCCCNC(=O)C3=CN=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CN=CC=C4)NC(=O)[C@@H](CC5=CC=C(C=C5)Cl)NC(=O)[C@@H](CC6=CC7=CC=CC=C7C=C6)NC(=O)C,QRYFGTULTGLGHU-NBERXCRTSA-N,9,5,3,1,NA,NA,NA,2,NA,NA,215,72,NA,NA,NA,143,NA,NA,3,6
16130993,Octadecaneuropeptide,1912.1,C81H138N24O29,"InChI=1S/C81H138N24O29/c1-35(2)26-46(67(120)96-48(28-37(5)6)69(122)98-51(31-59(114)115)71(124)97-47(27-36(3)4)68(121)95-45(80(133)134)18-14-15-23-82)92-56(110)33-89-74(127)53-20-17-25-105(53)79(132)44(19-16-24-88-81(86)87)94-70(123)52(32-60(116)117)100-77(130)63(41(12)106)104-72(125)49(29-55(85)109)99-76(129)62(39(9)10)101-73(126)50(30-58(112)113)93-57(111)34-90-75(128)61(38(7)8)102-78(131)64(42(13)107)103-65(118)40(11)91-66(119)43(83)21-22-54(84)108/h35-53,61-64,106-107H,14-34,82-83H2,1-13H3,(H2,84,108)(H2",C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)N)O,PTVIBIVJSXWMPT-FGSANIJTSA-N,5,-11.8,2,NA,NA,3,NA,10,NA,NA,154,NA,NA,231,NA,769,NA,NA,3,15
16131025,Lipid-associating peptides,1777.9,C81H120N18O27,"InChI=1S/C81H120N18O27/c1-42(2)30-55(90-77(121)60(37-101)95-67(111)49(84)36-100)72(116)86-51(18-10-12-28-82)68(112)88-53(24-26-65(107)108)70(114)92-58(33-45-20-22-47(106)23-21-45)74(118)94-59(34-46-35-85-50-17-9-8-16-48(46)50)76(120)97-63(40-104)80(124)98-62(39-103)78(122)91-56(31-43(3)4)73(117)87-52(19-11-13-29-83)69(113)89-54(25-27-66(109)110)71(115)96-61(38-102)79(123)93-57(32-44-14-6-5-7-15-44)75(119)99-64(41-105)81(125)126/h5-9,14-17,20-23,35,42-43,49,51-64,85,100-106H,10-13,18-19,24-34,36-41,82-84H2,1",CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)N,QOWAEJDMPSSSJP-WKNCGDISSA-N,4,-11.7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
16131185,Peptide I,1579.8,C69H114N18O22S,"InChI=1S/C69H114N18O22S/c1-10-37(8)57(68(107)84-45(26-35(4)5)66(105)86-56(36(6)7)67(106)77-38(9)58(97)82-44(25-34(2)3)63(102)85-49(33-110)60(99)76-30-51(90)74-31-52(91)79-48(69(108)109)28-50(73)89)87-62(101)42(16-12-14-24-71)80-61(100)43(21-22-54(93)94)81-64(103)46(27-39-17-19-40(88)20-18-39)83-65(104)47(29-55(95)96)78-53(92)32-75-59(98)41(72)15-11-13-23-70/h17-20,34-38,41-49,56-57,88,110H,10-16,21-33,70-72H2,1-9H3,(H2,73,89)(H,74,90)(H,75,98)(H,76,99)(H,77,106)(H,78,92)(H,79,91)(H,80,100)(H,81,103)(H,82,97",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)N,KPYXMALABCDPGN-HYOZMBHHSA-N,4,-9.6,9,2,3,1,NA,8,NA,NA,552,123,184,61,NA,491,NA,NA,5,23
16131188,"N-[6-[[1-[[1-[2-[(2-Amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-[[2-[[3-hydroxy-2-[[2-[[3-(1H-imidazol-2-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]-N'-[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]pentanediamide",1893,C91H117N19O26,"InChI=1S/C91H117N19O26/c1-44(2)33-57(83(126)104-55(17-11-29-98-90(93)94)89(132)110-32-12-18-62(110)88(131)100-41-66(92)115)105-81(124)53(16-7-8-28-97-68(116)20-10-21-69(117)102-56-37-71(135-45(3)76(56)119)136-64-39-91(133,65(114)43-112)38-51-73(64)80(123)75-74(78(51)121)77(120)50-14-9-19-63(134-4)72(50)79(75)122)103-84(127)58(34-46-22-24-48(113)25-23-46)106-87(130)61(42-111)109-85(128)59(35-47-40-99-52-15-6-5-13-49(47)52)107-86(129)60(36-67-95-30-31-96-67)108-82(125)54-26-27-70(118)101-54/h5-6,9,13-15,19,22",CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)CCCC(=O)NCCCCC(C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NCC(=O)N)NC(=O)C(CC7=CC=C(C=C7)O)NC(=O)C(CO)NC(=O)C(CC8=CNC9=CC=CC=C98)NC(=O)C(CC1=NC=CN1)NC(=O)C1CCC(=O)N1)O,PNUGLWTUASDUFU-UHFFFAOYSA-N,3,-0.1,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
16131189,Histogranin,1719,C78H119N21O21S,"InChI=1S/C78H119N21O21S/c1-41(2)32-54(94-66(108)43(5)89-72(114)57(35-47-20-24-49(102)25-21-47)97-75(117)58(37-61(82)104)95-67(109)50(80)28-31-121-7)73(115)93-51(16-11-12-29-79)68(110)86-39-63(106)91-53(26-27-60(81)103)69(111)87-38-62(105)90-52(17-13-30-85-78(83)84)71(113)99-65(44(6)100)76(118)98-55(33-42(3)4)74(116)96-56(34-46-18-22-48(101)23-19-46)70(112)88-40-64(107)92-59(77(119)120)36-45-14-9-8-10-15-45/h8-10,14-15,18-25,41-44,50-59,65,100-102H,11-13,16-17,26-40,79-80H2,1-7H3,(H2,81,103)(H2,82,104)(H,86,",C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)N)O,PXOVBYBXCFRNAW-GDBJWOEXSA-N,4,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
16131300,"D-Glucopyranose, pentakis(3,4-dihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)benzoate)",1701.2,C76H52O46,"InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76?/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O,LRBQNJMCXXYXIU-YIILYMKVSA-N,12,6.2,22,4,1,5,NA,14,NA,NA,1174,213,53,267,NA,747,NA,NA,5,46
16131430,Vitisin A,906.9,C56H42O12,"InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1",C1=CC(=CC=C1[C@@H]2[C@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)/C=C/C8=C9[C@@H]([C@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O,XAXVWWYPKOGXSY-DBHYGPPCSA-N,7,9.8,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,79,NA,NA,2,3
16131448,Nociceptin,1809,C79H129N27O22,"InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,8",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O,PULGYDLMFSFVBL-SMFNREODSA-N,10,-10.2,7,3,NA,32,2,14,19,NA,379,163,NA,1733,108,758,1029,NA,6,77
16132042,Alamethicin,1964.3,C92H150N22O25,"InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-92(24,25)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-90(20,21)82(137)112-89(18,19)80(135)102-56(37-40-64(120)121)70(125)101-55(35-38-61(93)117)69(124)98-54(46-115)44-53-31-27-26-28-32-53)99-63(119)45-95-77(132)85(10,11)110-76(131)66(49(5)6)104-81(136)88(16,17)107-71(126)57(36-39-62(94)118)100-67(122)50(7)96-78(133)86(12,13)106-68(123)51(8)97-79(134)87(14,15)109-74(129)60-34-30-42-114(60)83(138)91(22,23)105-52(9)116/h26-28,31-32,47-51,54-60,65-66",C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)C,LGHSQOCGTJHDIL-UTXLBGCNSA-N,10,-1.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,212,NA,NA,1,3
16132126,Galantide,2199.5,C104H151N25O26S,InChI=1S/C104H151N25O26S/c1-54(2)39-70(91(142)113-52-87(139)129-37-20-27-80(129)103(154)120-69(33-35-82(107)134)93(144)119-68(32-34-81(106)133)94(145)124-76(44-61-23-16-13-17-24-61)99(150)123-74(43-60-21-14-12-15-22-60)92(143)112-51-86(138)116-71(40-55(3)4)95(146)118-67(89(109)140)36-38-156-11)121-96(147)72(41-56(5)6)122-98(149)75(45-62-28-30-64(132)31-29-62)117-85(137)50-111-90(141)58(9)114-102(153)79(53-130)127-100(151)78(47-83(108)135)125-97(148)73(42-57(7)8)126-104(155)88(59(10)131)128-101(152)77(115-84,C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)CN)O,TZOJVPDIYKRJSM-GKPUQKAJSA-N,8,-0.9,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
16132131,Fibrinopeptide B,1552.6,C66H93N19O25,"InChI=1S/C66H93N19O25/c1-31(2)53(85-49(91)29-73-55(99)35-16-19-47(89)75-35)64(108)83-42(26-46(68)88)61(105)82-43(27-52(96)97)62(106)81-41(25-45(67)87)60(104)78-37(18-21-51(94)95)57(101)77-36(17-20-50(92)93)56(100)72-28-48(90)76-39(23-33-11-6-4-7-12-33)58(102)80-40(24-34-13-8-5-9-14-34)59(103)84-44(30-86)63(107)74-32(3)54(98)79-38(65(109)110)15-10-22-71-66(69)70/h4-9,11-14,31-32,35-44,53,86H,10,15-30H2,1-3H3,(H2,67,87)(H2,68,88)(H,72,100)(H,73,99)(H,74,107)(H,75,89)(H,76,90)(H,77,101)(H,78,104)(H,79,98)(H,80",C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]3CCC(=O)N3,MYRIFIVQGRMHRF-OECXYHNASA-N,4,-7.5,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
16132135,Somatostatin SS-1,1601.8,C78H108N18O19,"InChI=1S/C78H108N18O19/c1-43(81)66(102)84-41-63(101)85-52-29-15-16-32-55(78(114)115)88-75(111)61(42-97)94-77(113)65(45(3)99)96-74(110)58(37-48-25-11-6-12-26-48)93-76(112)64(44(2)98)95-69(105)54(31-18-20-34-80)87-72(108)59(38-49-40-83-51-28-14-13-27-50(49)51)91-71(107)57(36-47-23-9-5-10-24-47)89-70(106)56(35-46-21-7-4-8-22-46)90-73(109)60(39-62(82)100)92-68(104)53(86-67(52)103)30-17-19-33-79/h4-14,21-28,40,43-45,52-61,64-65,83,97-99H,15-20,29-39,41-42,79-81H2,1-3H3,(H2,82,100)(H,84,102)(H,85,101)(H,86,103)(H",CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O,CCWNWQAFNNLKTG-UHFFFAOYSA-N,4,-2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16132144,"Msh, 2-tyr-alpha-",1664.9,C77H109N21O19S,"InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,",CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)C,WHNFPRLDDSXQCL-UAZQEYIDSA-N,8,-4.3,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
16132172,Neuropeptide gamma,2320.6,C99H158N34O29S,InChI=1S/C99H158N34O29S/c1-10-51(6)79(132-88(152)63(24-25-72(103)137)118-73(138)42-112-84(148)66(33-55-38-107-46-114-55)120-74(139)41-111-82(146)52(7)117-83(147)58(102)36-76(141)142)97(161)130-71(45-135)95(159)127-68(35-57-40-109-48-116-57)91(155)123-60(21-14-16-27-100)85(149)122-62(23-18-29-110-99(105)106)86(150)126-67(34-56-39-108-47-115-56)90(154)124-61(22-15-17-28-101)87(151)133-80(53(8)136)98(162)128-69(37-77(143)144)92(156)129-70(44-134)94(158)125-65(32-54-19-12-11-13-20-54)93(157)131-78(50(4)5)96(160,CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CC4=CN=CN4)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N,NISSWFHUIGHJLY-DKRDOARVSA-N,4,-14,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
16132173,Glucagon-like peptide 1 (7-36)amide,3354.7,C151H229N41O46,InChI=1S/C151H229N41O46/c1-17-77(10)121(146(232)171-80(13)126(212)188-114(203)68-167-131(217)96(39-30-54-162-151(159)160)173-111(200)65-164-132(218)97(38-27-29-53-153)178-144(230)119(75(6)7)189-138(224)103(56-74(4)5)180-130(216)93(156)60-87-63-163-95-37-25-24-35-90(87)95)191-139(225)104(58-84-31-20-18-21-32-84)181-136(222)101(176-127(213)91(154)36-26-28-52-152)47-51-117(208)237-149(235)81(14)172-124(210)78(11)170-135(221)100(44-48-110(158)199)174-112(201)66-165-134(220)99(177-137(223)102(55-73(2)3)179-129(2,CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)OC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CNC=N5)N)NC(=O)[C@H,MDXYQVPFSHFPHS-CVYXXLPWSA-N,6,-13,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
16132269,Gramicidin,1882.3,C99H140N20O17,"InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-",C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O,ZWCXYZRRTRDGQE-LUPIJMBPSA-N,13,10.7,4,NA,1,7,NA,4,NA,NA,243,NA,61,426,NA,243,NA,NA,4,16
16132283,Glucagon,3482.7,C153H225N43O49S,InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227),C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O,MASNOZXLGMXCHN-ZLPAWPGGSA-N,13,-16.9,68,16,7,27,NA,84,2,NA,2536,597,261,1007,NA,3133,75,NA,6,204
16132316,"beta-Endorphin (sheep), 27-L-tyrosine-31-L-glutamic acid-",3465,C158H251N39O46S,InChI=1S/C158H251N39O46S/c1-17-84(9)126(153(237)182-102(44-29-34-65-163)137(221)186-112(74-118(166)206)142(226)171-86(11)131(215)183-110(73-94-48-52-96(204)53-49-94)146(230)177-99(41-26-31-62-160)135(219)175-98(40-25-30-61-159)134(218)170-78-122(210)173-106(158(242)243)56-59-124(213)214)193-154(238)127(85(10)18-2)192-132(216)87(12)172-143(227)113(75-119(167)207)185-136(220)100(42-27-32-63-161)178-147(231)111(72-92-38-23-20-24-39-92)184-144(228)107(68-81(3)4)188-155(239)129(89(14)201)195-152(236)125(83(7)8)1,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(,JMHFFDIMOUKDCZ-NTXHZHDSSA-N,7,-13.9,36,17,4,15,1,14,3,NA,1676,791,186,698,47,652,140,NA,7,90
16132331,Prosomatostatin,3148.6,C137H207N41O39S3,InChI=1S/C137H207N41O39S3/c1-69(154-113(194)82(37-19-22-47-138)159-115(196)85(40-25-50-149-136(145)146)160-118(199)87(44-45-106(188)189)163-116(197)86(41-26-51-150-137(147)148)164-130(211)101-43-27-52-177(101)133(214)72(4)156-114(195)88(46-54-218-7)158-110(191)71(3)155-129(210)100-42-28-53-178(100)134(215)95(61-104(144)186)171-126(207)96(65-180)172-124(205)93(59-102(142)184)165-111(192)70(2)153-112(193)80(141)64-179)109(190)152-63-105(187)157-98-67-219-220-68-99(135(216)217)174-127(208)97(66-181)173-132(213,CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O,GGYTXJNZMFRSLX-UHFFFAOYSA-N,4,-15.2,11,1,3,1,NA,NA,NA,NA,739,67,202,67,NA,NA,NA,NA,4,16
16132335,Sauvagine,4599,C202H346N56O63S,InChI=1S/C202H346N56O63S/c1-29-103(20)156(162(212)283)251-199(320)161(110(27)261)256-191(312)137(92-155(281)282)247-186(307)132(87-101(16)17)243-185(306)131(86-100(14)15)242-183(304)129(84-98(10)11)239-172(293)116(51-43-78-218-202(215)216)228-188(309)135(90-146(211)266)246-189(310)134(89-145(210)265)238-164(285)109(26)220-163(284)108(25)221-166(287)118(54-63-142(207)262)229-173(294)119(55-64-143(208)263)230-167(288)111(46-34-38-73-203)224-175(296)121(58-67-149(269)270)232-169(290)113(48-36-40-75-205)225-176,CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C,ILCVKEBXPLEGOY-ZLFMSJRASA-N,4,-19.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
16132337,Peptide F,3845,C172H259N41O53S3,InChI=1S/C172H259N41O53S3/c1-90(2)73-118(147(241)187-89-135(224)189-105(33-21-24-65-173)151(245)195-108(36-27-68-180-172(178)179)154(248)206-121(79-99-40-46-102(215)47-41-99)148(242)185-84-130(219)183-88-134(223)192-123(78-97-31-19-16-20-32-97)165(259)203-117(171(265)266)64-72-269-14)209-169(263)144(94(9)10)211-160(254)109(50-56-136(225)226)190-132(221)86-181-131(220)85-186-149(243)124(81-128(177)217)204-145(239)95(11)188-150(244)110(51-57-137(227)228)196-155(249)111(52-58-138(229)230)197-156(250)113(54-60-,C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(,RJSZPKZQGIKVAU-UXBJKDEOSA-N,4,-13,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
16132376,Conotoxin GV,2264.2,C88H138N26O44,InChI=1S/C88H138N26O44/c1-7-34(6)61(77(138)103-41(12-10-20-98-88(96)97)63(124)107-48(23-35(78(139)140)79(141)142)69(130)100-40(11-8-9-19-89)64(125)113-54(31-115)76(137)104-45(62(95)123)28-57(93)118)114-75(136)47(22-33(4)5)106-70(131)49(24-36(80(143)144)81(145)146)109-67(128)44(14-17-56(92)117)102-74(135)53(29-58(94)119)112-73(134)51(26-38(84(151)152)85(153)154)110-66(127)43(13-16-55(91)116)101-68(129)46(21-32(2)3)105-71(132)52(27-39(86(155)156)87(157)158)111-72(133)50(25-37(82(147)148)83(149)150)108-65(126),CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C(=O)O)C(=O)O)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN,HTBKFGWATIYCSF-UHFFFAOYSA-N,7,-18,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
16132429,Sarafotoxin 6c,2515.8,C103H147N27O37S5,InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101,CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CN=CN3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CC(=O)N)CC(=O)O)CCSC)C(C)O)CC(=O)O)CCC(=O)O)CCC(=O)O)C(C)O)N,LXPHPKVWHQLBBA-UHFFFAOYSA-N,5,-9.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
16132435,Iberiotoxin,4231,C179H274N50O55S7,InChI=1S/C179H274N50O55S7/c1-87(2)65-111-155(261)208-112(66-93-33-15-13-16-34-93)146(252)195-77-133(239)225-139(88(3)4)172(278)213-117(71-136(244)245)158(264)199-100(44-31-62-190-178(186)187)144(250)193-75-131(237)198-102(40-22-27-58-181)148(254)219-124(167(273)205-109(56-64-285-12)145(251)194-76-132(238)197-101(39-21-26-57-180)147(253)200-105(43-25-30-61-184)151(257)220-123-81-286-288-83-125(221-152(258)106(203-166(123)272)45-32-63-191-179(188)189)169(275)210-113(68-95-46-48-97(234)49-47-95)156(262)206-110,CC(C)CC1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)O)CCCCN)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)O)CCCCN)CO)C(C)C)CO)NC(=O)C(CC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C6CCC(=O)N6)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC7CSSCC(NC(=O)C(NC7=O)CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)NC(CCC(=O)N)C(=O)O)CCCCN)CCCNC(=N)N)CC(=O),VDNVVLOBNHIMQA-UHFFFAOYSA-N,8,-22,3,1,NA,2,NA,5,NA,NA,176,59,NA,117,NA,293,NA,NA,4,11
16132684,Alamethicin I,1964.3,C92H150N22O25,"InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-92(24,25)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-90(20,21)82(137)112-89(18,19)80(135)102-56(37-40-64(120)121)70(125)101-55(35-38-61(93)117)69(124)98-54(46-115)44-53-31-27-26-28-32-53)99-63(119)45-95-77(132)85(10,11)110-76(131)66(49(5)6)104-81(136)88(16,17)107-71(126)57(36-39-62(94)118)100-67(122)50(7)96-78(133)86(12,13)106-68(123)51(8)97-79(134)87(14,15)109-74(129)60-34-30-42-114(60)83(138)91(22,23)105-52(9)116/h26-28,31-32,47-51,54-60,65-66",CC(C)CC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=CC=C2)CO)NC(=O)CNC(=O)C(C)(C)NC(=O)C(C(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C,LGHSQOCGTJHDIL-UHFFFAOYSA-N,7,-1.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,212,NA,NA,1,3
16132914,GnRH I,1212.3,C60H73N15O13,"InChI=1S/C60H73N15O13/c1-32(2)20-47(60(88)75-19-7-12-49(75)59(87)65-28-50(61)78)73-55(83)44(22-34-25-63-40-10-5-3-8-38(34)40)69-52(80)29-66-53(81)43(21-33-13-15-37(77)16-14-33)70-58(86)48(30-76)74-56(84)45(23-35-26-64-41-11-6-4-9-39(35)41)71-57(85)46(24-36-27-62-31-67-36)72-54(82)42-17-18-51(79)68-42/h3-6,8-11,13-16,25-27,31-32,42-49,63-64,76-77H,7,12,17-24,28-30H2,1-2H3,(H2,61,78)(H,62,67)(H,65,87)(H,66,81)(H,68,79)(H,69,80)(H,70,86)(H,71,85)(H,72,82)(H,73,83)(H,74,84)",CC(C)CC(C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CN=CN7)NC(=O)C8CCC(=O)N8,NMJREATYWWNIKX-UHFFFAOYSA-N,7,0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
16133299,Cucurbit[8]uril,1329.1,C48H48N32O16,"InChI=1S/C48H48N32O16/c81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83/h17-32H,1-16H2",C1N2C3C4N(C2=O)CN5C6C7N(C5=O)CN8C9C2N(C8=O)CN5C8C%10N(C5=O)CN5C%11C%12N(C5=O)CN5C%13C%14N(C5=O)CN5C%15C%16N(C5=O)CN5C%17C(N1C5=O)N1CN3C(=O)N4CN6C(=O)N7CN9C(=O)N2CN8C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN%15C(=O)N%16CN%17C1=O,CONWISUOKHSUDR-UHFFFAOYSA-N,5,-9.1,3,NA,NA,NA,NA,1,NA,NA,224,NA,NA,NA,NA,75,NA,NA,2,4
16133648,Melittin,2846.5,C131H229N39O31,InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2,CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)CN,VDXZNPDIRNWWCW-JFTDCZMZSA-N,11,-2.7,3,NA,NA,4,NA,9,NA,NA,167,NA,NA,223,NA,502,NA,NA,3,16
16133792,Salmon calcitonin (8-32) reduced,2890.2,C127H205N37O40,InChI=1S/C127H205N37O40/c1-59(2)44-81(156-122(200)99(63(9)10)142-68(15)171)105(183)139-54-96(178)143-74(22-16-18-40-128)106(184)151-84(47-62(7)8)114(192)159-90(57-166)119(197)148-77(34-37-92(130)174)108(186)146-79(36-39-98(180)181)109(187)153-83(46-61(5)6)113(191)154-85(50-71-53-137-58-141-71)115(193)145-75(23-17-19-41-129)107(185)152-82(45-60(3)4)112(190)147-78(35-38-93(131)175)111(189)162-103(67(14)170)125(203)158-88(49-70-28-32-73(173)33-29-70)126(204)164-43-21-25-91(164)120(198)149-76(24-20-42-138-127(1,C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC4=CNC=N4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O,ZLFXHYNEZYAYPG-AABHONRUSA-N,6,-13.2,4,NA,NA,NA,NA,NA,NA,NA,322,NA,NA,NA,NA,NA,NA,NA,1,4
16133805,Dynorphin A (swine),2147.5,C99H155N31O23,InChI=1S/C99H155N31O23/c1-7-55(6)81(129-86(142)66(28-18-40-112-98(107)108)118-83(139)65(27-17-39-111-97(105)106)120-88(144)70(44-54(4)5)125-89(145)71(46-56-21-9-8-10-22-56)117-79(135)52-115-78(134)51-116-82(138)61(102)45-57-31-33-59(131)34-32-57)94(150)122-67(29-19-41-113-99(109)110)95(151)130-42-20-30-75(130)93(149)121-64(26-14-16-38-101)85(141)124-69(43-53(2)3)87(143)119-63(25-13-15-37-100)84(140)126-72(47-58-50-114-62-24-12-11-23-60(58)62)90(146)128-74(49-80(136)137)92(148)127-73(48-77(104)133)91(147)123,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N,JMNJYGMAUMANNW-FIXZTSJVSA-N,9,-7.8,NA,NA,NA,1,1,NA,1,NA,NA,NA,NA,79,79,NA,79,NA,3,3
16133807,Endothelin 1,2491.9,C109H159N25O32S5,InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)14,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N,ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N,5,-3.7,3,3,NA,2,NA,6,NA,NA,171,171,NA,114,NA,343,NA,NA,4,14
16133808,Endothelin 2,2546.9,C115H160N26O32S4,InChI=1S/C115H160N26O32S4/c1-11-59(9)93(113(170)132-82(115(172)173)41-64-46-120-71-27-19-17-25-68(64)71)141-114(171)94(60(10)12-2)140-105(162)81(44-91(150)151)130-99(156)75(37-57(5)6)125-103(160)79(42-65-47-118-55-121-65)128-109(166)86-52-175-174-51-69(117)95(152)133-83(48-142)108(165)138-87-53-176-177-54-88(111(168)139-92(58(7)8)112(169)131-77(39-62-29-31-66(145)32-30-62)100(157)126-76(101(158)137-86)38-61-22-14-13-15-23-61)136-97(154)73(33-34-89(146)147)123-96(153)72(28-20-21-35-116)122-104(161)80(43-90(1,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N,MLFJHYIHIKEBTQ-IYRKOGFYSA-N,5,-2.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,236,NA,NA,1,3
16133819,Sovateltide,1820.9,C86H117N17O27,"InChI=1S/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,8",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O,DXPHNGAMYPPTBJ-TZMIJSMNSA-N,5,2.1,6,NA,NA,NA,NA,5,NA,NA,418,NA,NA,NA,NA,348,NA,NA,2,11
16133838,omega-Conotoxin G via,3037.4,C120H182N38O43S6,InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(16,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C,FDQZTPPHJRQRQQ-NZPQQUJLSA-N,9,-15.8,6,NA,NA,4,NA,8,2,NA,360,NA,NA,240,NA,480,120,NA,4,20
16133849,Somatostatin 1-28,3148.6,C137H207N41O39S3,InChI=1S/C137H207N41O39S3/c1-69(154-113(194)82(37-19-22-47-138)159-115(196)85(40-25-50-149-136(145)146)160-118(199)87(44-45-106(188)189)163-116(197)86(41-26-51-150-137(147)148)164-130(211)101-43-27-52-177(101)133(214)72(4)156-114(195)88(46-54-218-7)158-110(191)71(3)155-129(210)100-42-28-53-178(100)134(215)95(61-104(144)186)171-126(207)96(65-180)172-124(205)93(59-102(142)184)165-111(192)70(2)153-112(193)80(141)64-179)109(190)152-63-105(187)157-98-67-219-220-68-99(135(216)217)174-127(208)97(66-181)173-132(213,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)N)C(=O)O)CO)[C@@H](C)O)CC,GGYTXJNZMFRSLX-DFTNLTQTSA-N,6,-15.2,11,1,3,1,NA,NA,NA,NA,739,67,202,67,NA,NA,NA,NA,4,16
16133892,Gallotannin,1701.2,C76H52O46,"InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O,LRBQNJMCXXYXIU-QWKBTXIPSA-N,14,6.2,22,4,1,5,NA,14,NA,NA,1173,213,53,267,NA,746,NA,NA,5,46
16133899,5'-Acacccaattctgaaaatgg-3',6094,C195H245N78O114P19,"InChI=1S/C195H245N78O114P19/c1-78-35-259(192(288)250-177(78)276)133-22-89(110(357-133)47-337-396(308,309)376-90-23-134(260-36-79(2)178(277)251-193(260)289)358-111(90)48-338-400(316,317)381-94-27-139(265-69-230-149-160(203)214-61-222-168(149)265)362-115(94)52-342-402(320,321)383-96-29-141(267-71-232-151-162(205)216-63-224-170(151)267)361-114(96)51-341-394(304,305)374-88-21-132(258-14-9-126(200)243-191(258)287)353-106(88)43-333-390(296,297)370-85-18-129(255-11-6-123(197)240-188(255)284)352-105(85)42-332-391(2",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC,JLCPHMBAVCMARE-UHFFFAOYSA-N,4,-37.7,131,17,106,61,NA,302,10,3,5135,666,4155,2391,NA,11837,392,118,7,630
16134267,Glycerite,1701.2,C76H52O46,"InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76-/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O,LRBQNJMCXXYXIU-NRMVVENXSA-N,15,6.2,21,4,1,5,NA,14,NA,NA,1128,215,54,269,NA,752,NA,NA,5,45
16134395,Daptomycin,1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-RWDRXURGSA-N,12,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
16134403,Complestatin,1328.8,C61H45Cl6N7O15,"InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49-/m1/s1",CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O,JJGZGELTZPACID-OTLJHNKQSA-N,7,9.8,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,NA,NA,NA,3,3
16134956,Liraglutide,3751,C172H265N43O51,InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[,YSDQQAXHVYUZIW-QCIJIYAXSA-N,15,-3.4,77,10,3,29,NA,68,NA,NA,3777,490,147,1422,NA,3335,NA,NA,5,187
16135063,H-Ser-Asn-Trp-Lys-Trp-Trp-Pro-Gly-Ile-Phe-Asp-OH,1435.6,C72H90N16O16,"InChI=1S/C72H90N16O16/c1-3-39(2)62(70(101)84-52(28-40-16-5-4-6-17-40)65(96)86-57(72(103)104)33-61(92)93)87-60(91)37-79-69(100)58-25-15-27-88(58)71(102)56(31-43-36-78-50-23-12-9-20-46(43)50)85-67(98)54(30-42-35-77-49-22-11-8-19-45(42)49)82-64(95)51(24-13-14-26-73)80-66(97)53(29-41-34-76-48-21-10-7-18-44(41)48)83-68(99)55(32-59(75)90)81-63(94)47(74)38-89/h4-12,16-23,34-36,39,47,51-58,62,76-78,89H,3,13-15,24-33,37-38,73-74H2,1-2H3,(H2,75,90)(H,79,100)(H,80,97)(H,81,94)(H,82,95)(H,83,99)(H,84,101)(H,85,98)(H,86",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)N,MEYQJDWHARWLNU-PZJDEBOCSA-N,1,-3.5,7,1,14,5,NA,21,NA,NA,553,79,1105,395,NA,1658,NA,NA,5,48
16135415,Ziconotide,2639.2,C102H172N36O32S7,InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28,C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)CO)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CCCNC(=N)N)CC(C)C)CCSC)CC4=CC=C(C=C4)O)CC(=O)O)C(=O)N)CCCCN)CO)CCCNC(=N)N)CCCCN,BPKIMPVREBSLAJ-QTBYCLKRSA-N,14,-14,3,1,1,2,NA,5,NA,NA,190,63,63,127,NA,316,NA,NA,5,12
16135717,NFAT Inhibitor,1683.9,C75H118N20O22S,"InChI=1S/C75H118N20O22S/c1-12-39(7)59(90-70(111)57(37(3)4)88-68(109)52-19-16-27-95(52)74(115)49(30-44-32-78-36-82-44)87-67(108)51-18-15-26-94(51)53(97)33-79-62(103)41(9)83-63(104)45(76)24-28-118-11)72(113)89-58(38(5)6)71(112)91-60(40(8)13-2)73(114)92-61(42(10)96)69(110)80-34-54(98)93-25-14-17-50(93)66(107)86-48(29-43-31-77-35-81-43)65(106)84-46(20-22-55(99)100)64(105)85-47(75(116)117)21-23-56(101)102/h31-32,35-42,45-52,57-61,96H,12-30,33-34,76H2,1-11H3,(H,77,81)(H,78,82)(H,79,103)(H,80,110)(H,83,104)(H,84,1",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CN4)NC(=O)[C@@H]5CCCN5C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCSC)N,QPMHUXBSHGAVGD-MCDIZDEASA-N,3,-3.6,6,1,NA,NA,NA,7,NA,NA,432,72,NA,NA,NA,503,NA,NA,3,14
16135911,Rqikiwfqnrrmkwkk,2246.7,C104H168N34O20S,InChI=1S/C104H168N34O20S/c1-6-58(3)84(138-94(150)74(40-42-82(111)140)124-86(142)65(109)30-23-48-119-102(113)114)99(155)131-70(35-17-21-46-107)93(149)137-85(59(4)7-2)100(156)136-79(54-62-57-123-67-32-14-12-29-64(62)67)97(153)133-77(52-60-26-9-8-10-27-60)95(151)129-73(39-41-81(110)139)91(147)135-80(55-83(112)141)98(154)128-72(38-25-50-121-104(117)118)87(143)126-71(37-24-49-120-103(115)116)88(144)130-75(43-51-159-5)92(148)125-69(34-16-20-45-106)90(146)134-78(53-61-56-122-66-31-13-11-28-63(61)66)96(152)127-68(3,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N,BHONFOAYRQZPKZ-LCLOTLQISA-N,6,-5.7,1,NA,1,1,NA,1,NA,NA,91,NA,91,91,NA,91,NA,NA,4,4
16136245,Degarelix,1632.3,C82H103ClN18O16,"InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,1",C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CN=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)C,MEUCPCLKGZSHTA-XYAYPHGZSA-N,15,3.5,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
16137271,Insulin detemir,5917,C267H402N64O76S6,InChI=1S/C267H402N64O76S6/c1-29-32-33-34-35-36-37-38-39-40-50-64-204(347)280-95-52-51-61-170(265(404)405)298-256(395)197-63-54-97-331(197)264(403)220(147(28)336)330-248(387)182(110-154-71-79-160(340)80-72-154)309-240(379)178(106-150-59-48-43-49-60-150)307-237(376)177(105-149-57-46-42-47-58-149)289-207(350)120-282-223(362)162(62-53-96-281-267(276)277)291-227(366)163(84-91-209(352)353)288-206(349)119-283-225(364)192-126-409-410-127-193(252(391)314-187(266(406)407)115-203(275)346)319-241(380)181(109-153-69-77-,CCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@,UGOZVNFCFYTPAZ-IOXYNQHNSA-N,8,-3.5,6,4,NA,NA,NA,1,NA,NA,352,235,NA,NA,NA,59,NA,NA,3,11
16138008,gamma-ENDORPHIN,1859.1,C83H131N19O27S,"InChI=1S/C83H131N19O27S/c1-41(2)33-55(75(120)98-65(43(5)6)79(124)100-67(45(8)106)80(125)95-57(83(128)129)34-42(3)4)94-78(123)60-20-16-31-102(60)82(127)68(46(9)107)101-72(117)52(25-27-61(86)109)91-76(121)58(39-103)96-70(115)51(19-14-15-30-84)90-71(116)53(26-28-64(112)113)92-77(122)59(40-104)97-81(126)66(44(7)105)99-73(118)54(29-32-130-10)93-74(119)56(36-47-17-12-11-13-18-47)89-63(111)38-87-62(110)37-88-69(114)50(85)35-48-21-23-49(108)24-22-48/h11-13,17-18,21-24,41-46,50-60,65-68,103-108H,14-16,19-20,25-40,84",C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O,GASYAMBJHBRTOE-WHDBNHDESA-N,5,-8.6,NA,NA,1,NA,NA,1,2,NA,NA,NA,72,NA,NA,72,145,NA,3,4
16138308,alpha-ENDORPHIN,1745.9,C77H120N18O26S,"InChI=1S/C77H120N18O26S/c1-38(2)31-51(70(113)91-60(39(3)4)74(117)94-63(42(7)100)77(120)121)88-73(116)55-18-14-29-95(55)76(119)62(41(6)99)93-67(110)48(23-25-56(80)102)85-71(114)53(36-96)89-65(108)47(17-12-13-28-78)84-66(109)49(24-26-59(105)106)86-72(115)54(37-97)90-75(118)61(40(5)98)92-68(111)50(27-30-122-8)87-69(112)52(33-43-15-10-9-11-16-43)83-58(104)35-81-57(103)34-82-64(107)46(79)32-44-19-21-45(101)22-20-44/h9-11,15-16,19-22,38-42,46-55,60-63,96-101H,12-14,17-18,23-37,78-79H2,1-8H3,(H2,80,102)(H,81,103)(",C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O,NXSIJWJXMWBCBX-NWKQFZAZSA-N,7,-9.7,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,1,1
16139183,beta-Peptide,1641.9,C75H112N14O23S2,"InChI=1S/C75H112N14O23S2/c1-39(2)29-52(81-63(99)48(77)35-61(95)96)67(103)84-56(33-43-14-20-46(93)21-15-43)70(106)85-55(32-42-12-18-45(92)19-13-42)69(105)82-53(30-40(3)4)66(102)78-50(25-28-114-8)65(101)87-58(36-62(97)98)72(108)83-54(31-41(5)6)68(104)88-60(38-91)74(110)86-57(34-44-16-22-47(94)23-17-44)71(107)89-59(37-90)73(109)79-49(24-27-113-7)64(100)80-51(75(111)112)11-9-10-26-76/h12-23,39-41,48-60,90-94H,9-11,24-38,76-77H2,1-8H3,(H,78,102)(H,79,109)(H,80,100)(H,81,99)(H,82,105)(H,83,108)(H,84,103)(H,85,106",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N,YNCISYYDXFNRBN-BLSIRIBZSA-N,1,-3.4,1520,147,11,37,NA,384,5,6,79438,7683,575,1934,NA,20069,261,314,7,2110
16139605,Teduglutide,3752.1,C164H252N44O55S,InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15),CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O,CILIXQOJUNDIDU-ASQIGDHWSA-N,11,-15.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
16145453,H-Arg-Arg-Tyr-Cys(1)-Tyr-Arg-Lys-D-Lys-Pro-Tyr-Arg-Lys-Cys(1)-Arg-OH,1974.4,C86H140N32O18S2,"InChI=1S/C86H140N32O18S2/c87-34-4-1-14-55-71(125)111-60(16-3-6-36-89)80(134)118-42-12-21-67(118)79(133)115-64(45-50-26-32-53(121)33-27-50)75(129)110-59(19-10-40-104-85(97)98)70(124)108-56(15-2-5-35-88)73(127)116-65(77(131)112-61(81(135)136)20-11-41-105-86(99)100)46-137-138-47-66(78(132)114-62(43-48-22-28-51(119)29-23-48)74(128)109-58(69(123)107-55)18-9-39-103-84(95)96)117-76(130)63(44-49-24-30-52(120)31-25-49)113-72(126)57(17-8-38-102-83(93)94)106-68(122)54(90)13-7-37-101-82(91)92/h22-33,54-67,119-121H,1-21",C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCCCN)CCCNC(=N)N)CC5=CC=C(C=C5)O,UVXNDFHXUYTRBE-AHMHAWCVSA-N,2,-7.4,NA,NA,NA,1,NA,NA,1,1,NA,NA,NA,84,NA,NA,84,84,3,3
16148440,"(1R,35R,37R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone",1084.7,C48H28O30,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48-/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O,ZJVUMAFASBFUBG-RILGRMFESA-N,13,1.7,9,2,NA,4,NA,7,1,NA,585,130,NA,260,NA,455,65,NA,5,23
16149716,alpha-Punicalagin,1084.7,C48H28O30,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48+/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O,ZJVUMAFASBFUBG-OGJBWQGYSA-N,11,1.7,9,2,NA,4,NA,7,1,NA,584,130,NA,260,NA,455,65,NA,5,23
16154396,Melanotan I,1646.8,C78H111N21O19,"InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80",CCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)C,UAHFGYDRQSXQEB-LEBBXHLNSA-N,11,-3.5,3,1,NA,NA,NA,3,NA,NA,227,76,NA,NA,NA,227,NA,NA,3,7
16154789,Teicoplanin aglycone,1198.9,C58H45Cl2N7O18,"InChI=1S/C58H45Cl2N7O18/c59-32-9-21-1-7-38(32)84-41-16-26-17-42(51(41)74)85-39-8-4-24(14-33(39)60)50(73)49-57(80)66-48(58(81)82)31-19-28(69)20-37(72)43(31)30-13-23(3-5-35(30)70)45(54(77)67-49)64-56(79)47(26)65-55(78)46-25-11-27(68)18-29(12-25)83-40-15-22(2-6-36(40)71)44(61)53(76)62-34(10-21)52(75)63-46/h1-9,11-20,34,44-50,68-74H,10,61H2,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,80)(H,67,77)(H,81,82)/t34-,44-,45-,46+,47-,48+,49+,50-/m1/s1",C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl,DKVBOUDTNWVDEP-NJCHZNEYSA-N,6,1.7,5,NA,NA,2,NA,3,NA,NA,311,NA,NA,124,NA,187,NA,NA,3,10
16158208,Linaclotide,1526.8,C59H79N15O21S6,"InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,",C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O,KXGCNMMJRFDFNR-WDRJZQOASA-N,12,-6.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,2,2
16161170,Somatostatin-25,2876.3,C127H191N37O34S3,InChI=1S/C127H191N37O34S3/c1-66(142-105(177)78(36-18-21-46-128)147-107(179)81(39-24-49-138-126(134)135)148-110(182)83(43-44-99(172)173)151-108(180)82(40-25-50-139-127(136)137)152-120(192)95-42-26-51-163(95)123(195)68(3)144-106(178)84(45-53-199-6)146-103(175)67(2)143-119(191)94-41-27-52-164(94)124(196)90(59-97(133)170)158-104(176)76(131)62-165)102(174)141-61-98(171)145-92-64-200-201-65-93(125(197)198)160-117(189)91(63-166)159-122(194)101(70(5)168)162-116(188)87(56-73-32-14-9-15-33-73)157-121(193)100(69(4)167,CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C7CCCN7C(=O)C(CC(=O)N)NC(=O)C(CO)N)C(=O)O)CO)C(C)O)CC8=CC=CC=C8)O,ULSWSROTDLVALI-UHFFFAOYSA-N,1,-11.9,2,4,NA,1,NA,NA,1,NA,171,341,NA,85,NA,NA,85,NA,4,8
16161315,DSSTox_GSID_46793,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",C[C@@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCCCN)C(C)O)CC6=CC=CC=C6)C(C)O)CO)C(=O)O)N,NHXLMOGPVYXJNR-UYURUMNQSA-N,9,-3.1,385,152,101,108,1,143,36,5,14456,5707,3792,4055,38,5369,1352,188,8,931
16167454,Melanin-concentrating hormone,2099.5,C89H139N27O24S4,InChI=1S/C89H139N27O24S4/c1-43(2)67-82(135)101-40-64(119)102-53(18-12-30-97-87(91)92)74(127)113-68(44(3)4)83(136)109-59(36-47-22-24-49(118)25-23-47)77(130)107-58(20-14-32-99-89(95)96)85(138)116-33-15-21-63(116)81(134)111-62(80(133)108-60(37-48-39-100-52-17-11-10-16-50(48)52)78(131)104-55(26-27-65(120)121)75(128)114-69(45(5)6)86(139)140)42-144-143-41-61(79(132)105-57(29-35-142-9)76(129)112-67)110-72(125)54(19-13-31-98-88(93)94)103-73(126)56(28-34-141-8)106-84(137)70(46(7)117)115-71(124)51(90)38-66(122)123/h1,CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CCSC)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)O)CCCNC(=N)N)CC5=CC=C(C=C5)O)C(C)C)CCCNC(=N)N,ORRDHOMWDPJSNL-UHFFFAOYSA-N,6,-4.8,3,1,2,7,NA,8,1,NA,175,58,116,408,NA,466,58,NA,6,22
16170150,Gramicidin complex,1882.3,C99H140N20O17,"InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-",CC(C)CC(C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC(C)C)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC(C)C)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)C(C)NC(=O)CNC(=O)C(C(C)C)NC=O,ZWCXYZRRTRDGQE-UHFFFAOYSA-N,6,10.7,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
16181638,Conantokin-G,2264.2,C88H138N26O44,InChI=1S/C88H138N26O44/c1-7-34(6)61(77(138)103-41(12-10-20-98-88(96)97)63(124)107-48(23-35(78(139)140)79(141)142)69(130)100-40(11-8-9-19-89)64(125)113-54(31-115)76(137)104-45(62(95)123)28-57(93)118)114-75(136)47(22-33(4)5)106-70(131)49(24-36(80(143)144)81(145)146)109-67(128)44(14-17-56(92)117)102-74(135)53(29-58(94)119)112-73(134)51(26-38(84(151)152)85(153)154)110-66(127)43(13-16-55(91)116)101-68(129)46(21-32(2)3)105-71(132)52(27-39(86(155)156)87(157)158)111-72(133)50(25-37(82(147)148)83(149)150)108-65(126),CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN,HTBKFGWATIYCSF-QGXIKSNHSA-N,8,-18,2,1,NA,2,NA,4,1,NA,157,78,NA,157,NA,314,78,NA,5,10
16186161,25-Mer Oligonucleotide 5'-d(CCCCCCCCCCCCCCCCCCCCCCCCC)-3',7168,C225H301N75O148P24,"InChI=1S/C225H301N75O148P24/c226-151-1-26-276(201(303)251-151)176-51-101(302)127(401-176)77-376-449(328,329)426-103-53-178(278-28-3-153(228)253-203(278)305)403-129(103)79-378-451(332,333)428-105-55-180(280-30-5-155(230)255-205(280)307)405-131(105)81-380-453(336,337)430-107-57-182(282-32-7-157(232)257-207(282)309)407-133(107)83-382-455(340,341)432-109-59-184(284-34-9-159(234)259-209(284)311)409-135(109)85-384-457(344,345)434-111-61-186(286-36-11-161(236)261-211(286)313)411-137(111)87-386-459(348,349)436-113-",C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=,SCYXYLUFYPXOQW-UHFFFAOYSA-N,1,-57.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
16197909,Prosaptide TX14(A),1579.7,C69H110N16O26,"InChI=1S/C69H110N16O26/c1-13-31(7)53(66(107)80-41(23-29(3)4)61(102)82-46(69(110)111)25-37-15-17-38(88)18-16-37)83-59(100)40(20-22-50(93)94)75-58(99)39(19-21-49(91)92)76-68(109)55(36(12)87)85-57(98)34(10)73-60(101)43(26-47(70)89)78-62(103)44(27-48(71)90)79-63(104)45(28-51(95)96)81-67(108)54(32(8)14-2)84-64(105)42(24-30(5)6)77-56(97)33(9)74-65(106)52(72)35(11)86/h15-18,29-36,39-46,52-55,86-88H,13-14,19-28,72H2,1-12H3,(H2,70,89)(H2,71,90)(H,73,101)(H,74,106)(H,75,99)(H,76,109)(H,77,97)(H,78,103)(H,79,104)(H,80",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)N,SMUKRAODILXPSW-SRWCCNGVSA-N,2,-5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
16197966,H-Pro-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Ser-Ser-Cys-Lys-OH,1723,C81H115N19O19S2,"InChI=1S/C81H115N19O19S2/c1-46(103)67(80(117)95-59(38-49-24-9-4-10-25-49)73(110)96-62(42-101)76(113)97-63(43-102)77(114)99-65(45-121)79(116)90-56(81(118)119)30-15-18-34-84)100-70(107)55(29-14-17-33-83)88-74(111)60(39-50-41-87-52-27-12-11-26-51(50)52)93-72(109)58(37-48-22-7-3-8-23-48)91-71(108)57(36-47-20-5-2-6-21-47)92-75(112)61(40-66(85)104)94-69(106)54(28-13-16-32-82)89-78(115)64(44-120)98-68(105)53-31-19-35-86-53/h2-12,20-27,41,46,53-65,67,86-87,101-103,120-121H,13-19,28-40,42-45,82-84H2,1H3,(H2,85,104)(",C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H]6CCCN6)O,QKGWPIOXQPHORR-WYYADCIBSA-N,1,-4.3,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,1,2
16198951,Cathelicidin,4493,C205H340N60O53,InChI=1S/C205H340N60O53/c1-20-114(16)162(261-179(296)128(66-40-46-86-211)235-176(293)135(74-78-155(273)274)243-170(287)125(63-37-43-83-208)241-192(309)148(106-266)257-174(291)126(64-38-44-84-209)234-171(288)129(67-47-87-225-201(215)216)240-185(302)142(98-119-55-29-24-30-56-119)252-187(304)144(100-121-59-33-26-34-60-121)253-189(306)146(102-158(279)280)233-154(272)104-230-167(284)138(94-109(6)7)248-166(283)122(212)93-108(4)5)194(311)231-105-153(271)232-123(61-35-41-81-206)168(285)242-136(75-79-156(275)276)177,CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[,POIUWJQBRNEFGX-XAMSXPGMSA-N,9,-20.7,9,1,NA,1,NA,4,NA,NA,455,51,NA,51,NA,202,NA,NA,4,15
16202215,Eriocalyxin B,344.4,C20H24O5,"InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1",CC1(C=CC(=O)[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C,RTIKCEKESDRWAE-UJVKWQRCSA-N,7,1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
16202704,"(4Bs,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-3,4b,7,8,8a,9,10,10a-octahydrophenanthrene-2,6-dicarbonitrile",330.4,C21H18N2O2,"InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16-,20-,21-/m0/s1",C[C@]12C=C(C(=O)C([C@@H]1CC[C@@]3(C2=CC(=O)C(=C3)C#N)C#C)(C)C)C#N,ISZIRXMFUSQQOS-NDXORKPFSA-N,9,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
16204481,"[(Z,2S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-Hydroxy-7-methyl-7-[2-[(6-{[6-{[5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl]amino}hexanoyl]amino}hexanoyl)amino]ethoxy]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamoyl]but-3-en-2-yl] acetate",1003.3,C51H82N6O12S,"InChI=1S/C51H82N6O12S/c1-33(19-22-40-34(2)29-38(36(4)68-40)55-46(62)24-21-35(3)67-37(5)58)20-23-41-48(63)51(32-66-51)31-50(6,69-41)65-28-27-54-45(61)17-10-8-14-25-52-43(59)16-9-7-13-26-53-44(60)18-12-11-15-42-47-39(30-70-42)56-49(64)57-47/h19-21,23-24,34-36,38-42,47-48,63H,7-18,22,25-32H2,1-6H3,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H2,56,57,64)/b23-20+,24-21-,33-19+/t34-,35-,36+,38+,39-,40-,41+,42-,47-,48+,50-,51+/m0/s1",C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)OCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CO3)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C,OJDXPBWKOFNPDR-YTQOOTMVSA-N,5,3.1,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
16204749,Ristocetin,2067.9,C95H110N8O44,InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-8,C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C=CC(=C6)[C@H](C(=O)N3)NC(=O)[C@H]7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)OC1=CC=C(C=C1)[C@H]([C@@H]1C(=O)N[C@@H](C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O,VUOPFFVAZTUEGW-FBMDODLCSA-N,6,-6.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,51,NA,51,51,NA,3,3
16210728,1-O-(6-Acetamido-6-deoxy-alpha-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]phytosphingosine,869.3,C50H96N2O9,"InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1",CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O)O,LIXVHWQNKBIZBR-ICAJWQFTSA-N,4,14,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
16210989,Sdccgsbi-0633679.P001,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23?,24+,25?,26-,27+,28-,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@H](C34[C@H]1C([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-PHLDZCGOSA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
16211024,Escin,1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1",C/C=C(\\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-YSYFQUGBSA-N,10,0.7,1,NA,NA,3,NA,2,1,NA,63,NA,NA,188,NA,125,63,NA,4,7
16211032,Deae-cellulose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3?,4?,5?,6?,7?,8?,9?,10-,11?,12+/m1/s1",C(C1[C@H](C(C(C(O1)O)O)O)O[C@H]2C(C(C(C(O2)CO)O)O)O)O,GUBGYTABKSRVRQ-WFVLMXAXSA-N,13,-4.7,3,NA,1,1,NA,3,NA,NA,156,NA,52,52,NA,156,NA,NA,4,8
16211183,(2S)-2-[[(2S)-5-(Diaminomethylideneamino)-1-[[(2S)-1-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid,604.7,C27H44N10O6,"InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18?,19-,20-,21-/m0/s1",CC(C)[C@@H](C(=O)NC(CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O,SDNYTAYICBFYFH-KTYMLHDXSA-N,6,-2.7,6,NA,NA,NA,NA,3,NA,NA,378,NA,NA,NA,NA,189,NA,NA,2,9
16211362,4-Bromo-A23187,602.5,C29H36BrN3O6,"InChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)19-7-6-10-32-19)38-20(14)13-22-33-25-21(37-22)12-18(30)24(31-5)23(25)28(35)36/h6-7,10,12,14-17,20,27,31-32H,8-9,11,13H2,1-5H3,(H,35,36)/t14-,15-,16-,17-,20-,27+,29+/m1/s1",C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(C(=C(C=C5O4)Br)NC)C(=O)O,LDXQFZZGVTWFCF-FHYGWRBKSA-N,5,6.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
16211399,Apigenin-7-(2-O-apiosylglucoside),564.5,C26H28O14,"InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23-,24-,25+,26-/m1/s1",C1[C@@]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O,NTDLXWMIWOECHG-MFMSCHSJSA-N,5,-0.4,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
16211418,"Ginkgolide C, analytical standard",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7+,8+,9+,10-,11+,15?,17?,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)C6([C@@H]([C@@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,AMOGMTLMADGEOQ-CFTQXCTRSA-N,6,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
16211793,"Concanamycin A, >=70% (HPLC)",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26?,27?,28-,29?,30?,31-,32?,33-,34?,35?,37-,38+,39?,40?,41?,42?,43-,46+/m1/s1",CCC1C(C(C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)[C@@]2(C[C@H]([C@@H](C(O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-LWLXYWDNSA-N,6,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
16211926,"2-[[[(3S,4R)-5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",489.33,C14H27N4O11P2,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9?,11-,12-,13?/m1/s1",C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1[C@H]([C@H](C(O1)N2C=CC(=NC2=O)N)O)O,RZZPDXZPRHQOCG-CDOIKYBLSA-O,0,-3.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
16212480,Sorbitan monopalmitate,402.6,C22H42O6,"InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-17-19(24)22-21(26)18(23)16-28-22/h18-19,21-24,26H,2-17H2,1H3/t18-,19+,21+,22+/m0/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,IYFATESGLOUGBX-YVNJGZBMSA-N,10,5.8,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
16212687,"6-Phosphogluconic acid tri(cyclohexylammonium) salt, Grade V",234.38,C15H26N2,"InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15+",C1CCN2CC3CC([C@H]2C1)CN4[C@H]3CCCC4,SLRCCWJSBJZJBV-ZMYVRHLSSA-N,6,2.5,1,NA,NA,7,NA,NA,2,1,67,NA,NA,466,NA,NA,133,67,4,11
16212736,"(2Z)-2-[(Z)-3-(3,3-Dimethyl-1-octadecylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-octadecylindole",834.4,C59H97N2,"InChI=1S/C59H97N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-50-60-54-46-39-37-44-52(54)58(3,4)56(60)48-43-49-57-59(5,6)53-45-38-40-47-55(53)61(57)51-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-49H,7-36,41-42,50-51H2,1-6H3/q+1",CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C/C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C,IJRJBQGVWNVZSA-UHFFFAOYSA-N,1,23.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
16212950,Endothelin-1,2491.9,C109H159N25O32S5,InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)14,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N,ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N,10,-3.7,98,42,1,9,NA,82,1,2,3758,1611,38,345,NA,3144,38,77,7,235
16213016,Propaquizafop,443.9,C22H22ClN3O5,"InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1",C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl,FROBCXTULYFHEJ-OAHLLOKOSA-N,10,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
16213075,Fluo 3-AM,1057.8,C48H46Cl2N2O21,"InChI=1S/C48H46Cl2N2O21/c1-26-6-8-36(51(18-44(59)69-22-65-27(2)53)19-45(60)70-23-66-28(3)54)42(12-26)63-10-11-64-43-13-31(48-32-14-34(49)38(57)16-40(32)73-41-17-39(58)35(50)15-33(41)48)7-9-37(43)52(20-46(61)71-24-67-29(4)55)21-47(62)72-25-68-30(5)56/h6-9,12-17,57H,10-11,18-25H2,1-5H3",CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,AMJRSUWJSRKGNO-UHFFFAOYSA-N,4,6.3,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
16213097,"[(17R)-17-Ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",340.5,C22H28O3,"InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17?,18?,19?,20?,21?,22-/m0/s1",CC(=O)O[C@]1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C,IMONTRJLAWHYGT-KIIRVTSASA-N,8,3.5,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
16213282,"4-Oxo-2,2,6,6-tetramethylpiperidine-D16-1-oxyl",186.33,C9H16NO2,"InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3/i1D3,2D3,3D3,4D3,5D2,6D2",[2H]C1(C(=O)C(C(N(C1(C([2H])([2H])[2H])C([2H])([2H])[2H])[O])(C([2H])([2H])[2H])C([2H])([2H])[2H])([2H])[2H])[2H],WSGDRFHJFJRSFY-NMRSHPDNSA-N,4,0.5,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
16213400,"Cholesterol-2,2,3,4,4,6-d6",392.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i9D,13D2,17D2,21D",[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,HVYWMOMLDIMFJA-HHPLMCQASA-N,3,8.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
16213431,DL-Phenylalanine-1-13C,166.18,C9H11NO2,"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i9+1",C1=CC=C(C=C1)CC([13C](=O)O)N,COLNVLDHVKWLRT-QBZHADDCSA-N,4,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
16213540,Methyl-d9-choline,113.23,C5H14NO,"InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1/i1D3,2D3,3D3",[2H]C([2H])([2H])[N+](CCO)(C([2H])([2H])[2H])C([2H])([2H])[2H],OEYIOHPDSNJKLS-GQALSZNTSA-N,4,-0.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
16213698,"alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-RQJCKTROSA-N,12,3.7,11,4,NA,9,NA,20,1,NA,577,210,NA,472,NA,1049,52,NA,5,45
16216349,3-Benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one,327.3,C18H17NO5,"InChI=1S/C18H17NO5/c20-18-14(10-13-6-2-1-3-7-13)11-15(24-18)12-23-17-9-5-4-8-16(17)19(21)22/h1-9,14-15H,10-12H2",C1C(C(=O)OC1COC2=CC=CC=C2[N+](=O)[O-])CC3=CC=CC=C3,AXPZIVKEZRHGAS-UHFFFAOYSA-N,5,3.7,2,NA,NA,1,NA,NA,NA,NA,163,NA,NA,82,NA,NA,NA,NA,2,3
16217605,4-O-beta-D-Galactopyranosyl-D-fructose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@]([C@H]2O)(CO)O)CO)O)O)O)O,JCQLYHFGKNRPGE-WJONTELPSA-N,9,-4.3,7,6,2,18,1,9,6,NA,345,296,99,888,49,444,296,NA,7,49
16217634,"(7R)-3,3,7-Trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane",204.35,C15H24,"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13?,15-/m0/s1",C[C@@]12CCCC(C3C1CCC3C2=C)(C)C,PDSNLYSELAIEBU-WOFVOEOOSA-N,7,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
16217852,"3,4-Ethylenedioxypyrrole",125.13,C6H7NO2,"InChI=1S/C6H7NO2/c1-2-9-6-4-7-3-5(6)8-1/h3-4,7H,1-2H2",C1COC2=CNC=C2O1,IJAMAMPVPZBIQX-UHFFFAOYSA-N,5,0.4,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
16218345,4-[(2-{Bis[(pyridin-2-YL)methyl]amino}ethyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-YL)benzoic acid,572.6,C34H28N4O5,"InChI=1S/C34H28N4O5/c39-25-8-11-28-31(18-25)43-32-19-26(40)9-12-29(32)33(28)30-17-22(7-10-27(30)34(41)42)37-15-16-38(20-23-5-1-3-13-35-23)21-24-6-2-4-14-36-24/h1-14,17-19,37,39H,15-16,20-21H2,(H,41,42)",C1=CC=NC(=C1)CN(CCNC2=CC(=C(C=C2)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)CC6=CC=CC=N6,CORIVNRIBACDOQ-UHFFFAOYSA-N,4,1.1,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
16218364,Di-(4-chlorobenzyl)azodicarboxylate,367.2,C16H12Cl2N2O4,"InChI=1S/C16H12Cl2N2O4/c17-13-5-1-11(2-6-13)9-23-15(21)19-20-16(22)24-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2/b20-19-",C1=CC(=CC=C1COC(=O)/N=N\\C(=O)OCC2=CC=C(C=C2)Cl)Cl,UIFGGABIJBWRMG-VXPUYCOJSA-N,3,5.2,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
16218599,Span(R) 20,346.5,C18H34O6,"InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3/t14-,15?,17+,18+/m0/s1",CCCCCCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O,LWZFANDGMFTDAV-WYDSMHRWSA-N,9,3.7,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
16218600,Sorbitan stearate,430.6,C24H46O6,"InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21+,23+,24+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)O,HVUMOYIDDBPOLL-XWVZOOPGSA-N,13,6.9,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
16218671,Mtt formazan,335.4,C18H17N5S,"InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-22-17(15-9-5-3-6-10-15)21-20-16-11-7-4-8-12-16/h3-12,20H,1-2H3/b21-17+,23-22?",CC1=C(SC(=N1)N=N/C(=N/NC2=CC=CC=C2)/C3=CC=CC=C3)C,GIFKVQOPAJDJLO-RHRKZKCTSA-N,5,5.9,9,NA,NA,NA,NA,8,NA,NA,649,NA,NA,NA,NA,577,NA,NA,2,17
16218750,(S)-Nife,388.4,C19H20N2O7,"InChI=1S/C19H20N2O7/c1-26-11-12-27-18(22)17(13-14-5-3-2-4-6-14)20-19(23)28-16-9-7-15(8-10-16)21(24)25/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m0/s1",COCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-],ZSOUYIBYVUBOGT-KRWDZBQOSA-N,3,3.1,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
16218786,"4-[20-Ethyl-7,7-dimethyl-9-(sulfomethyl)-2-oxa-6,13-diaza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]butanoic acid",528.6,C27H34N3O6S,"InChI=1S/C27H33N3O6S/c1-4-29-9-5-7-17-11-20-24(13-22(17)29)36-25-14-23-19(12-21(25)28-20)18(16-37(33,34)35)15-27(2,3)30(23)10-6-8-26(31)32/h11-14,18H,4-10,15-16H2,1-3H3,(H-,31,32,33,34,35)/p+1",CC[N+]1=C2C=C3C(=NC4=C(O3)C=C5C(=C4)C(CC(N5CCCC(=O)O)(C)C)CS(=O)(=O)O)C=C2CCC1,FOYVTVSSAMSORJ-UHFFFAOYSA-O,4,1.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
16218906,4-Abz-Gly-Pro-D-Leu-D-Ala-NHOH,490.6,C23H34N6O6,"InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17-,18+/m1/s1",C[C@H](C(=O)NO)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C2=CC=C(C=C2)N,WWHUHFFMOPIVKB-OLMNPRSZSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
16218924,3-(6-Methylpyridin-2-yl)-N-phenyl-4-(quinolin-4-yl)-1H-pyrazole-1-carbothioamide,421.5,C25H19N5S,"InChI=1S/C25H19N5S/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18/h2-16H,1H3,(H,28,31)",CC1=NC(=CC=C1)C2=NN(C=C2C3=CC=NC4=CC=CC=C34)C(=S)NC5=CC=CC=C5,HIJMSZGHKQPPJS-UHFFFAOYSA-N,9,5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,2,2
16218959,"(1R,4R,5R,7R,9R,10S,13R,15S)-15-Hydroxy-7-[(3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",726.8,C30H46O16S2,"InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21+,23-,24+,25-,26+,28?,29-,30-/m1/s1",CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O,FYQXODZRNSCOTR-ZHOFMKASSA-N,0,1.2,1,1,NA,2,NA,2,1,NA,64,64,NA,127,NA,127,64,NA,5,7
16218979,"3-Methylbutanoic acid [(2R,3S,6S,7R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester",548.6,C28H40N2O9,"InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20?,23+,25+/m1/s1",CCCCCCC1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C,UIFFUZWRFRDZJC-RBVQMQRASA-N,14,5.3,11,3,2,11,1,28,4,NA,617,168,112,617,56,1570,224,NA,7,60
16218991,CID 16218991,1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48+,49?/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)N[C@H]6[C@H](OC(=O)C(N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-SGILFZQNSA-N,6,3.1,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,132,NA,132,NA,NA,2,4
16219107,CID 16219107,383.4,C18H29N3O6,"InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10?,11-,12-,13-,14-/m0/s1",CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](C(C)CC)C(=O)N2CCC[C@H]2C(=O)O,ZEZGJKSEBRELAS-NSIINPIOSA-N,6,0.9,3,1,NA,NA,NA,4,NA,NA,220,73,NA,NA,NA,294,NA,NA,3,8
16219166,"(2R,4S,5R)-5-Acetamido-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",614.5,C20H31N4O16P,"InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16?,17+,20+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@](OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O,TXCIAUNLDRJGJZ-KMOSJGNJSA-N,0,-6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
16219277,Diethylumbelliferyl phosphate,298.23,C13H15O6P,"InChI=1S/C13H15O6P/c1-3-16-20(15,17-4-2)19-11-7-5-10-6-8-13(14)18-12(10)9-11/h5-9H,3-4H2,1-2H3",CCOP(=O)(OCC)OC1=CC2=C(C=C1)C=CC(=O)O2,LZXQXHKDCNQUOF-UHFFFAOYSA-N,5,2.1,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
16219283,"9,11-Dideoxy-11alpha,9alpha-epoxymethanoprostaglandin F2alpha, solution, 10 mg/mL in methyl acetate",350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18-,19+,20?/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC1OC2)C/C=C\\CCCC(=O)O)O,LQANGKSBLPMBTJ-REGKDVDGSA-N,8,3.9,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
16219401,"3-[(1-Methyl-3-indolyl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one",275.3,C17H13N3O,"InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)",CN1C=C(C2=CC=CC=C21)C=C3C4=C(C=CC=N4)NC3=O,NXNQLECPAXXYTR-UHFFFAOYSA-N,9,1.9,1,NA,NA,1,NA,2,NA,NA,82,NA,NA,82,NA,164,NA,NA,3,4
16219440,alpha-D-Galactosyl-(1->3)-D-galactose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8-,9-,10+,11?,12-/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O,QIGJYVCQYDKYDW-SDOYDPJRSA-N,4,-4.2,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,129,NA,65,NA,NA,2,3
16219478,"4-[(10R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,18?,19?,20?,21?,23?,24-/m1/s1",CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C,DGABKXLVXPYZII-QMUAXRJGSA-N,5,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
16219545,"Hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",537.6,C32H31N3O5,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32-/m0/s1",CCCCCCOC(=O)[C@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O,ZHEHVZXPFVXKEY-IKZDWWSZSA-N,8,5.1,7,1,NA,2,NA,5,NA,NA,439,63,NA,125,NA,314,NA,NA,4,15
16219676,CID 16219676,487.7,C25H33N3O3S2,"InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13-/t17-,18+,21-/m0/s1",C[C@@H](/C=C/C=C/C(C)C)C1=NC(=CS1)C2=NC(=CS2)/C=C/[C@@H]([C@@H](C)/C(=C/C(=O)N)/OC)OC,XKTFQMCPGMTBMD-ZDBABOMLSA-N,6,4.8,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,67,NA,269,NA,NA,2,5
16219709,"Nystatin, European Pharmacopoeia (EP) Reference Standard",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28+,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-QEKUPDCNSA-N,13,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
16219725,"[(2R,4S,7R,9R,10R,11S)-11-Acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17?,18+,19?/m0/s1",CC1=C[C@@H]2[C@](C[C@@H]1O)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-WZSGEPEASA-N,4,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
16219759,"1-[(2S,3S,4R)-5-[[[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylic acid",745.4,C21H28N6O18P3,"InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10?,11-,13+,14-,15+,16-,19+,20-/m1/s1",C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H](C(O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O,QOTXBMGJKFVZRD-MQRAZQDISA-O,0,-6.4,NA,1,NA,3,NA,3,NA,NA,NA,71,NA,213,NA,213,NA,NA,3,7
16219842,"(Z)-7-[(1S,2R,3R,5S)-3-[(E,3S)-3-Hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid",376.6,C24H40O3,"InChI=1S/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/b9-6-,15-14+/t18-,19-,20-,21+,22-/m0/s1",CCCCC[C@@H](/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)C2(C)C)O,OHJIHGVLRDHSDV-BNAVIEMTSA-N,4,6.2,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
16219954,"SNC80, >=98% (HPLC), solid",449.6,C28H39N3O2,"InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27?/m0/s1",CCN(CC)C(=O)C1=CC=C(C=C1)C(C2=CC(=CC=C2)OC)N3C[C@@H](N(C[C@H]3C)CC=C)C,KQWVAUSXZDRQPZ-QNWUEUMSSA-N,7,4.9,NA,NA,1,2,1,NA,NA,NA,NA,NA,69,137,69,NA,NA,NA,3,4
16220139,"(3r,5r)-7-[3-(4-Fluorophenyl)-1-Isopropyl-8-Oxo-7-Phenyl-1,4,5,6,7,8-Hexahydropyrrolo[2,3-C]azepin-2-Yl]-3,5-Dihydroxyheptanoic Acid",522.6,C30H35FN2O5,"InChI=1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/t23-,24-/m1/s1",CC(C)N1C(=C(C2=C1C(=O)N(CCC2)C3=CC=CC=C3)C4=CC=C(C=C4)F)CC[C@H](C[C@H](CC(=O)O)O)O,OMBVEVHRIQULKW-DNQXCXABSA-N,8,4.1,2,1,NA,NA,NA,1,NA,NA,128,64,NA,NA,NA,64,NA,NA,3,4
16220172,Ivacaftor,392.5,C24H28N2O3,"InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)",CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C,PURKAOJPTOLRMP-UHFFFAOYSA-N,14,5.6,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
16226182,"2-Amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-5-one",379.4,C20H18FN5O2,"InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)",CC1=C2C(=NC(=N1)N)CC(NC2=O)C3=C(C=C(C=C3)F)C4=NC(=CC=C4)OC,WSMQUUGTQYPVPD-UHFFFAOYSA-N,7,2.1,1,NA,1,NA,NA,1,NA,NA,84,NA,84,NA,NA,84,NA,NA,3,3
16307093,AdipoRon,428.5,C27H28N2O3,"InChI=1S/C27H28N2O3/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22/h1-14,24H,15-20H2,(H,28,30)",C1CN(CCC1NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)CC4=CC=CC=C4,SHHUPGSHGSNPDB-UHFFFAOYSA-N,8,4.7,5,1,NA,NA,NA,2,NA,NA,355,71,NA,NA,NA,142,NA,NA,3,8
16394480,"(1R,2R,8As)-1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16-,18?,19+,20-/m1/s1",C[C@]12CCCC(C1CC[C@@]([C@@H]2CCC(C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-ANXRZQSGSA-N,10,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
16394497,Hesperetin 7-O-rutinoside,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-SGHBVPQBSA-N,7,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
16394536,"(2R,5S,7R,8R,9R,10S,13R,16S,17R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18-,19+,20-,21-,22?/m0/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H]([C@@H]31)[C@]56[C@H]4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-QETRXZMCSA-N,4,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
16394550,"(1R,2R,4S,7R,8R,9R,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol",359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-XNCGQIBVSA-N,4,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
16394563,"4-Oxo-4-{[(5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl]oxy}butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18?,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-RLQWWVEOSA-N,12,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
16394575,Caprospinol,512.799,C33H52O4,"InChI=1S/C33H52O4/c1-6-7-8-9-29(34)36-24-13-15-31(4)23(18-24)10-11-25-26(31)14-16-32(5)27(25)19-28-30(32)22(3)33(37-28)17-12-21(2)20-35-33/h10,21-22,24-28,30H,6-9,11-20H2,1-5H3/t21-,22+,24+,25-,26+,27+,28+,30+,31+,32+,33-/m1/s1",CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C,VMOZFSWFUBLCNN-AAPULDEBSA-N,6,8.2,5,1,NA,NA,NA,1,NA,NA,443,89,NA,NA,NA,89,NA,NA,3,7
16394645,"Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11-,12-,13+,14-,16+,17?/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,IBFYXTRXDNAPMM-NOPYRFGNSA-N,4,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
16394663,"(2R,8As)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1",C[C@]12CCCC(C1CC[C@@](C2CC[C@](C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-NKBYQBPKSA-N,8,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
16395512,"6-[2-[[(6Ar,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,34?,35?,38-,39+,40+,41-,42-/m1/s1",C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-LUMWQMBZSA-N,12,3.7,11,4,NA,9,NA,20,1,NA,577,210,NA,472,NA,1049,52,NA,5,45
16396350,"(2S,7S)-3,3,7-Trimethyl-8-methylidenetricyclo[5.4.0.02,9]undecane",204.35,C15H24,"InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13-,15+/m0/s1",C[C@]12CCCC([C@@H]3C1CCC3C2=C)(C)C,PDSNLYSELAIEBU-NSOJWWLLSA-N,7,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
16399351,"[(4R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate",303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13?,14?,15-,16?/m1/s1",CN1C2CC(CC1C3[C@@H]2O3)OC(=O)C(CO)C4=CC=CC=C4,STECJAGHUSJQJN-BAPHQMLMSA-N,12,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
16399850,Dihydroartemisinin (mixture of alpha and beta isomers),284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14?,15-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)O)C,BJDCWCLMFKKGEE-YONALABKSA-N,9,2.5,4,NA,2,1,NA,7,NA,NA,219,NA,109,55,NA,383,NA,NA,4,14
16401028,"20-Ethyl-16beta-methoxy-4-(methoxymethyl)aconitane-1alpha,8,14alpha-triol",407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC,RBSZCNOWHDHRFZ-JPAZAREGSA-N,3,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
16401314,"Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-GQPWXMLZSA-N,5,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
16404350,Cyclo[DL-Abu-Sar-DL-N(Me)Leu-DL-Val-DL-N(Me)Leu-DL-Ala-D-Ala-DL-N(Me)Leu-DL-N(Me)Leu-DL-N(Me)Val-DL-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1",CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N[C@@H](C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-NFOUMSERSA-N,11,7.5,76,15,24,76,2,149,22,NA,2895,571,914,2895,76,5675,838,NA,7,364
16407391,"6-Deoxy-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->6)-1-O-[(2alpha,3alpha,5xi,9xi)-2,3,23-trihydroxy-28-oxours-12-en-28-yl]-alpha-L-mannopyranose",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26+,27?,28?,29+,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-IWROSPCBSA-N,2,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
16451152,"2-((3-(3,6-Dichloro-9H-carbazol-9-yl)-2-hydroxypropyl)amino)-2-(hydroxymethyl)propane-1,3-diol",413.3,C19H22Cl2N2O4,"InChI=1S/C19H22Cl2N2O4/c20-12-1-3-17-15(5-12)16-6-13(21)2-4-18(16)23(17)8-14(27)7-22-19(9-24,10-25)11-26/h1-6,14,22,24-27H,7-11H2",C1=CC2=C(C=C1Cl)C3=C(N2CC(CNC(CO)(CO)CO)O)C=CC(=C3)Cl,GETQKLUOZMYHGE-UHFFFAOYSA-N,7,1.3,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
16640716,"1,4-Thiazepane",117.22,C5H11NS,"InChI=1S/C5H11NS/c1-2-6-3-5-7-4-1/h6H,1-5H2",C1CNCCSC1,OQFUNFPIPRUQAE-UHFFFAOYSA-N,3,0.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
16641535,6-Amino-3-cyclopropylquinazolin-4(3H)-one,201.22,C11H11N3O,"InChI=1S/C11H11N3O/c12-7-1-4-10-9(5-7)11(15)14(6-13-10)8-2-3-8/h1,4-6,8H,2-3,12H2",C1CC1N2C=NC3=C(C2=O)C=C(C=C3)N,IGEQSNIBWNVBBV-UHFFFAOYSA-N,1,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16654980,Buparlisib,410.4,C18H21F3N6O2,"InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)",C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4,CWHUFRVAEUJCEF-UHFFFAOYSA-N,12,1.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,126,NA,NA,1,2
16656807,"2-(3,4-Dihydroxyphenyl)-2-oxoethyl thiocyanate",209.22,C9H7NO3S,"InChI=1S/C9H7NO3S/c10-5-14-4-9(13)6-1-2-7(11)8(12)3-6/h1-3,11-12H,4H2",C1=CC(=C(C=C1C(=O)CSC#N)O)O,SVFLBLCWKKQKDW-UHFFFAOYSA-N,6,1.6,2,NA,NA,1,NA,4,NA,NA,171,NA,NA,85,NA,341,NA,NA,3,7
16659106,"N-[(1s,2s,4r)-2-Hydroxy-1-Isobutyl-5-({(1s)-1-[(Isopropylamino)carbonyl]-2-Methylpropyl}amino)-4-Methyl-5-Oxopentyl]-5-[methyl(Methylsulfonyl)amino]-N'-[(1r)-1-Phenylethyl]isophthalamide",701.9,C36H55N5O7S,"InChI=1S/C36H55N5O7S/c1-21(2)16-30(31(42)17-24(7)33(43)40-32(22(3)4)36(46)37-23(5)6)39-35(45)28-18-27(19-29(20-28)41(9)49(10,47)48)34(44)38-25(8)26-14-12-11-13-15-26/h11-15,18-25,30-32,42H,16-17H2,1-10H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)/t24-,25-,30+,31+,32+/m1/s1",C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)C1=CC(=CC(=C1)C(=O)N[C@H](C)C2=CC=CC=C2)N(C)S(=O)(=O)C)O)C(=O)N[C@@H](C(C)C)C(=O)NC(C)C,BJOCXJJVELLFKM-LLWRDSBASA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16659826,N-Caffeoyl serotonin,338.4,C19H18N2O4,"InChI=1S/C19H18N2O4/c22-14-3-4-16-15(10-14)13(11-21-16)7-8-20-19(25)6-2-12-1-5-17(23)18(24)9-12/h1-6,9-11,21-24H,7-8H2,(H,20,25)/b6-2+",C1=CC(=C(C=C1/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O)O,YXKFALZVRFVXFA-QHHAFSJGSA-N,8,1.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
16659841,Azd-1480,348.76,C14H14ClFN8,"InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1",CC1=CC(=NN1)NC2=NC(=NC=C2Cl)N[C@@H](C)C3=NC=C(C=N3)F,PDOQBOJDRPLBQU-QMMMGPOBSA-N,10,2.4,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
16663275,"6-Benzothiazolol, 2-(6-(methylamino)-3-pyridinyl)-",257.31,C13H11N3OS,"InChI=1S/C13H11N3OS/c1-14-12-5-2-8(7-15-12)13-16-10-4-3-9(17)6-11(10)18-13/h2-7,17H,1H3,(H,14,15)",CNC1=NC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O,FYTAUNFPOYWHBC-UHFFFAOYSA-N,7,2.9,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,NA,NA,NA,1,4
16663418,Nifeviroc,590.7,C33H42N4O6,"InChI=1S/C33H42N4O6/c1-2-18-36(32(39)43-23-25-12-14-30(15-13-25)37(41)42)29-16-19-34(20-17-29)21-28-22-35(31(38)26-8-6-7-9-26)24-33(28,40)27-10-4-3-5-11-27/h2-5,10-15,26,28-29,40H,1,6-9,16-24H2/t28-,33-/m0/s1",C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@]2(C3=CC=CC=C3)O)C(=O)C4CCCC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-],JNSKQYZFEVKYDB-UVMMSNCQSA-N,9,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
16664188,Selaginellin,512.5,C34H24O5,"InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2",C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O,SJSFYXIEVFIZJC-UHFFFAOYSA-N,4,6.3,1,NA,1,1,NA,1,NA,NA,84,NA,84,84,NA,84,NA,NA,4,4
16667389,"(1S,9R,10R,13R)-5,5,9-Trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane",272.5,C20H32,"InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16?,17+,19-,20-/m1/s1",C[C@@]12CCCC(C1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C,ONVABDHFQKWOSV-FBNVHBDNSA-N,3,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
16667677,"(13R,18S)-15-Methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-ol",301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11?,15-,16-,17?/m1/s1",COC1C[C@@H]2C3(C=C1)[C@@H](CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-SVHUJYGOSA-N,4,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
16667695,"(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35?,37?,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-XUCDQRGXSA-N,9,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
16667711,Cyclo[DL-OAla-Val-DL-OVal-D-Val-DL-OAla-Val-DL-OVal-D-Val-DL-OAla-Val-DL-OVal-D-Val],1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31?,32?,33?,34-,35-,36-,37+,38+,39+,40?,41?,42?/m1/s1",CC1C(=O)N[C@H](C(=O)OC(C(=O)N[C@@H](C(=O)OC(C(=O)N[C@H](C(=O)OC(C(=O)N[C@@H](C(=O)OC(C(=O)N[C@H](C(=O)OC(C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-HOPXBFAOSA-N,10,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
16667730,"(5R,7R,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33?,36-,37-,38-,40?,42-,43?/m1/s1",CCC1C2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-OGYJZTRFSA-N,11,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
16667733,"[(7S,9E,11S,12R,13S,14R,16R,17S,18S,19E,21Z)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36?,39+,43-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H](C([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C,NZCRJKRKKOLAOJ-HQDKJBBOSA-N,11,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
16678941,Lumacaftor,452.4,C24H18F2N2O5,"InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31)",CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O,UFSKUSARDNFIRC-UHFFFAOYSA-N,13,4.4,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,NA,2,2
16679092,SKQ-1 ion,537.7,C36H42O2P,"InChI=1S/C36H42O2P/c1-29-30(2)36(38)31(28-35(29)37)20-12-7-5-3-4-6-8-19-27-39(32-21-13-9-14-22-32,33-23-15-10-16-24-33)34-25-17-11-18-26-34/h9-11,13-18,21-26,28H,3-8,12,19-20,27H2,1-2H3/q+1",CC1=C(C(=O)C(=CC1=O)CCCCCCCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C,ZFUDULLGKXSPPH-UHFFFAOYSA-N,4,9.4,12,4,NA,1,NA,12,1,NA,836,279,NA,70,NA,836,70,NA,5,30
16681728,p-Hpea-eda,304.34,C17H20O5,"InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-",C/C=C(/C=O)\\C(CC=O)CC(=O)OCCC1=CC=C(C=C1)O,VPOVFCBNUOUZGG-VVHNFQOZSA-N,5,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
16681741,(-)-Cyclopenol,310.3,C17H14N2O4,"InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m1/s1",CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC(=CC=C4)O,BDDNYDPRCCDQQJ-PBHICJAKSA-N,6,1.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
16682730,Phenylmercuric acetate,336.74,C8H8HgO2,"InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1",CC(=O)O[Hg]C1=CC=CC=C1,XEBWQGVWTUSTLN-UHFFFAOYSA-M,15,NULL,1,NA,1,1,NA,2,NA,NA,66,NA,66,66,NA,133,NA,NA,4,5
16682735,CID 16682735,345.08,C7H4BiO3,"InChI=1S/C7H6O3.Bi/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+2/p-2",C1=CC=C2C(=C1)C(=O)O[Bi]O2,LMWGJGSFWDSVJG-UHFFFAOYSA-L,0,NULL,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,1,1
16682746,Tributyltin oxide,596.1,C24H54OSn2,"InChI=1S/6C4H9.O.2Sn/c6*1-3-4-2;;;/h6*1,3-4H2,2H3;;;",CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,APQHKWPGGHMYKJ-UHFFFAOYSA-N,16,NULL,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,120,NA,60,NA,NA,2,3
16682925,Trimethylaluminum,72.09,C3H9Al,InChI=1S/3CH3.Al/h3*1H3;,C[Al](C)C,JLTRXTDYQLMHGR-UHFFFAOYSA-N,7,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
16682983,p-Aminophenylmercuric acetate,351.75,C8H9HgNO2,"InChI=1S/C6H6N.C2H4O2.Hg/c7-6-4-2-1-3-5-6;1-2(3)4;/h2-5H,7H2;1H3,(H,3,4);/q;;+1/p-1",CC(=O)O[Hg]C1=CC=C(C=C1)N,RXSUFCOOZSGWSW-UHFFFAOYSA-M,9,NULL,5,NA,NA,NA,NA,2,NA,NA,334,NA,NA,NA,NA,134,NA,NA,2,7
16683006,Aluminum acetylacetonate,324.3,C15H21AlO6,"InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3-;",C/C(=C/C(=O)C)/O[Al](O/C(=C\\C(=O)C)/C)O/C(=C\\C(=O)C)/C,KILURZWTCGSYRE-LNTINUHCSA-K,6,NULL,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
16683013,Stibogluconate,679.8,C12H20O17Sb2,"InChI=1S/2C6H10O7.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;;/q2*-2;;;;2*+2/t2*2-,3-,4+,5-;;;;;/m11...../s1",C([C@H]([C@@H]1[C@@H]([C@@H](O[Sb](=O)(O1)O[Sb]2(=O)O[C@@H]([C@@H]([C@@H](O2)C(=O)O)O)[C@@H](CO)O)C(=O)O)O)O)O,PFOYFBYIHCVQGB-XCCFGPONSA-N,4,NULL,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
16683018,Aluminum lactate,294.19,C9H15AlO9,"InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3",CC(C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O)O,VXYADVIJALMOEQ-UHFFFAOYSA-K,12,NULL,9,1,NA,2,NA,9,NA,NA,641,71,NA,143,NA,641,NA,NA,4,21
16683704,Aminophenylmercuric acetate,351.75,C8H9HgNO2,"InChI=1S/C6H6N.C2H4O2.Hg/c7-6-4-2-1-3-5-6;1-2(3)4;/h1-4H,7H2;1H3,(H,3,4);/q;;+1/p-1",CC(=O)O[Hg]C1=CC=CC=C1N,GUEHESDOJBMSSE-UHFFFAOYSA-M,5,NULL,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
16683746,"Acetic acid, mercury(2+) salt (2:1)",318.68,C4H6HgO4,"InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2",CC(=O)O[Hg]OC(=O)C,BRMYZIKAHFEUFJ-UHFFFAOYSA-L,10,NULL,2,NA,NA,NA,NA,NA,NA,NA,150,NA,NA,NA,NA,NA,NA,NA,1,2
16685075,Aluminumacetylacetonate,324.3,C15H21AlO6,"InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3",CC(=CC(=O)C)O[Al](OC(=CC(=O)C)C)OC(=CC(=O)C)C,KILURZWTCGSYRE-UHFFFAOYSA-K,5,NULL,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
16686133,CID 16686133,683.4,C34H36N4O4Sn,"InChI=1S/C34H38N4O4.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2",CCC1=C(C2=CC3=NC(=CC4=C(C(=C5N4[Sn+2]N2C1=CC6=NC(=C5)C(=C6C)CC)C)CCC(=O)O)C(=C3C)CCC(=O)O)C,NZORKAOEGPBSLB-UHFFFAOYSA-L,0,NULL,1,NA,NA,NA,NA,4,NA,NA,77,NA,NA,NA,NA,307,NA,NA,2,5
16689285,"Aluminum 2,4-pentanedionate",324.3,C15H21AlO6,"InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b3*4-3+;",C/C(=C\\C(=O)C)/O[Al](O/C(=C/C(=O)C)/C)O/C(=C/C(=O)C)/C,KILURZWTCGSYRE-MUCWUPSWSA-K,6,NULL,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
16720766,Pevonedistat,443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1",C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N,MPUQHZXIXSTTDU-QXGSTGNESA-N,11,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,191,NA,NA,2,4
16722832,N-Tert-butyl-3-[(5-methyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]benzenesulfonamide,509.7,C26H35N7O2S,"InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)",CC1=CN=C(N=C1NC2=CC(=CC=C2)S(=O)(=O)NC(C)(C)C)NC3=CC=C(C=C3)N4CCN(CC4)C,JVDOKQYTTYUYDV-UHFFFAOYSA-N,8,4.2,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
16727410,"N-[(2S,3S)-2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide",361.4,C22H23N3O2,"InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21-/m0/s1",C1CN2CCC1[C@@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4,OXKRFEWMSWPKKV-RXVVDRJESA-N,8,3.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
16732615,"4-Ethyl-7-Fluoro-3,4-Dihydro-2h-1,2,4-Benzothiadiazine 1,1-Dioxide",230.26,C9H11FN2O2S,"InChI=1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3",CCN1CNS(=O)(=O)C2=C1C=CC(=C2)F,MALNTEMXARBOND-UHFFFAOYSA-N,7,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16734800,2-(2-Chloro-4-fluorobenzyl)-3-(4-fluorophenyl)-7-(trifluoromethyl)-2H-indazole,422.8,C21H12ClF5N2,"InChI=1S/C21H12ClF5N2/c22-18-10-15(24)9-6-13(18)11-29-20(12-4-7-14(23)8-5-12)16-2-1-3-17(19(16)28-29)21(25,26)27/h1-10H,11H2",C1=CC2=C(N(N=C2C(=C1)C(F)(F)F)CC3=C(C=C(C=C3)F)Cl)C4=CC=C(C=C4)F,KYWWJENKIMRJBI-UHFFFAOYSA-N,10,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
16734986,"N-(4-(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)butyl)-2-(2-fluoroethoxy)-5-methylbenzamide",444.5,C25H33FN2O4,"InChI=1S/C25H33FN2O4/c1-18-6-7-22(32-13-9-26)21(14-18)25(29)27-10-4-5-11-28-12-8-19-15-23(30-2)24(31-3)16-20(19)17-28/h6-7,14-16H,4-5,8-13,17H2,1-3H3,(H,27,29)",CC1=CC(=C(C=C1)OCCF)C(=O)NCCCCN2CCC3=CC(=C(C=C3C2)OC)OC,QVRVXSZKCXFBTE-UHFFFAOYSA-N,7,4.1,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
16736003,"2-(1-Methyl-1,2,5,6-tetrahydropyridin-3-yl)morpholine",182.26,C10H18N2O,"InChI=1S/C10H18N2O/c1-12-5-2-3-9(8-12)10-7-11-4-6-13-10/h3,10-11H,2,4-8H2,1H3",CN1CCC=C(C1)C2CNCCO2,ASJNQTBIACKZOO-UHFFFAOYSA-N,1,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16736529,"6-Chloro-9-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-9H-purin-2-amine",318.76,C14H15ClN6O,"InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)",CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N,QULDDKSCVCJTPV-UHFFFAOYSA-N,11,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
16738344,"6-Iodo-2-[4-(1H-3-pyrazolyl)phenyl]imidazo[1,2-a]pyridine",386.19,C16H11IN4,"InChI=1S/C16H11IN4/c17-13-5-6-16-19-15(10-21(16)9-13)12-3-1-11(2-4-12)14-7-8-18-20-14/h1-10H,(H,18,20)",C1=CC(=CC=C1C2=CC=NN2)C3=CN4C=C(C=CC4=N3)I,OLFQWTDIJLVADS-UHFFFAOYSA-N,4,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16739265,"5-Fluoro-N-(2-(4-(2-Oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)-1H-indole-2-carboxamide",421.5,C23H24FN5O2,"InChI=1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)",C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCNC(=O)C4=CC5=C(N4)C=CC(=C5)F,LHABRXRGDLASIH-UHFFFAOYSA-N,7,2.9,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
16739648,Triolex,330.5,C21H30O3,"InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1",C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O)O,JJKOQZHWYLMASZ-FJWDNACWSA-N,7,2.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
16740167,"3-Thiomethyl-5,6-(diphenyl)-1,2,4-triazine",279.4,C16H13N3S,"InChI=1S/C16H13N3S/c20-11-14-17-15(12-7-3-1-4-8-12)16(19-18-14)13-9-5-2-6-10-13/h1-10,20H,11H2",C1=CC=C(C=C1)C2=C(N=NC(=N2)CS)C3=CC=CC=C3,GPJLPFBALAGAAK-UHFFFAOYSA-N,1,2.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
16741240,1-(Butyl{[(4-chlorophenyl)amino]carbonyl}amino)-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]cyclopropanecarboxamide,558.1,C28H29ClFN3O4S,"InChI=1S/C28H29ClFN3O4S/c1-3-4-17-33(27(35)31-21-12-10-20(29)11-13-21)28(15-16-28)26(34)32-24-14-9-19(18-23(24)30)22-7-5-6-8-25(22)38(2,36)37/h5-14,18H,3-4,15-17H2,1-2H3,(H,31,35)(H,32,34)",CCCCN(C(=O)NC1=CC=C(C=C1)Cl)C2(CC2)C(=O)NC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)C)F,YZDZQPIVASXYKY-UHFFFAOYSA-N,3,5.2,1,NA,1,NA,NA,NA,NA,NA,63,NA,63,NA,NA,NA,NA,NA,2,2
16741475,"3-(Benzofuran-3-yl)-4-(5-bromo-1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione",421.2,C21H13BrN2O3,"InChI=1S/C21H13BrN2O3/c1-24-9-14(13-8-11(22)6-7-16(13)24)18-19(21(26)23-20(18)25)15-10-27-17-5-3-2-4-12(15)17/h2-10H,1H3,(H,23,25,26)",CN1C=C(C2=C1C=CC(=C2)Br)C3=C(C(=O)NC3=O)C4=COC5=CC=CC=C54,QKQJCKAXFJBYKJ-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
16745516,"[(8R,9S,10S)-9-Hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26+,28-/m0/s1",C/C=C(/C)\\C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3C[C@@H]([C@]1(C)O)C)OCO4)OC)OC)OC)OC,BKGUPIVDQHHVMV-WTVLMFSLSA-N,6,4.6,2,NA,NA,NA,NA,2,NA,NA,179,NA,NA,NA,NA,179,NA,NA,2,4
16745534,"2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22?,24-,30-,31+,33-,34-,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2[C@@H]3[C@@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-AAYPSMFASA-N,6,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
16752601,Aspalathin,452.4,C21H24O11,"InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2",C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O,VCPUQYKWJRESOC-UHFFFAOYSA-N,6,-0.2,2,NA,NA,1,NA,2,NA,NA,149,NA,NA,75,NA,149,NA,NA,3,5
16755624,Dihydroceramide,329.5,C19H39NO3,"InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)18(16-21)20-17-22/h17-19,21,23H,2-16H2,1H3,(H,20,22)/t18-,19+/m0/s1",CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC=O)O,XSDVOEIEBUGRQX-RBUKOAKNSA-N,7,6.1,6,4,1,2,NA,15,NA,NA,391,261,65,130,NA,978,NA,NA,5,28
16755766,"1H-1,2,4-Triazole-1-propanamide, 3-((2,2-difluoro-1,3-benzodioxol-5-yl)amino)-N,N-dimethyl-5-(4-pyridinyl)-",416.4,C19H18F2N6O3,"InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)",CN(C)C(=O)CCN1C(=NC(=N1)NC2=CC3=C(C=C2)OC(O3)(F)F)C4=CC=NC=C4,IURMHZBQEYNQOH-UHFFFAOYSA-N,7,2.4,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
16757019,Archazolid B,725,C41H60N2O7S,"InChI=1S/C41H60N2O7S/c1-25(2)20-36(49-41(47)42-10)40-43-33(24-51-40)39-30(7)16-13-15-29(6)38(48-11)32(9)34(44)19-18-27(4)21-28(5)22-31(8)35(45)23-26(3)14-12-17-37(46)50-39/h12-13,15-19,21-25,30-32,34-36,38-39,44-45H,14,20H2,1-11H3,(H,42,47)/b16-13+,17-12+,19-18+,26-23+,27-21-,28-22-,29-15+/t30-,31-,32-,34+,35+,36-,38+,39-/m0/s1",C[C@H]1/C=C/C=C(/[C@H]([C@H]([C@@H](/C=C/C(=C\\C(=C/[C@@H]([C@@H](/C=C(/C/C=C/C(=O)O[C@@H]1C2=CSC(=N2)[C@H](CC(C)C)OC(=O)NC)\\C)O)C)\\C)/C)O)C)OC)\\C,BYVUBCIRZIXXCV-OZCJWKDYSA-N,8,7.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
16757565,"3-Amino-N-(4-fluorobenzyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide 2,2,2-trifluoroacetate",329.4,C17H16FN3OS,"InChI=1S/C17H16FN3OS/c1-9-7-10(2)21-17-13(9)14(19)15(23-17)16(22)20-8-11-3-5-12(18)6-4-11/h3-7H,8,19H2,1-2H3,(H,20,22)",CC1=CC(=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)F)N)C,ZDBJDPYPGFKZRT-UHFFFAOYSA-N,5,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
16757568,[3H]-N-Methylscopolamine,324.4,C18H24NO4,"InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/i1T3",[3H]C([3H])([3H])[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C,LZCOQTDXKCNBEE-RLXJOQACSA-N,1,1.3,2,2,NA,1,NA,NA,NA,NA,162,162,NA,81,NA,NA,NA,NA,3,5
16757575,"5-((5-(4-Fluoro-2-hydroxyphenyl)furan-2-yl)methylene)thiazolidine-2,4-dione",305.28,C14H8FNO4S,"InChI=1S/C14H8FNO4S/c15-7-1-3-9(10(17)5-7)11-4-2-8(20-11)6-12-13(18)16-14(19)21-12/h1-6,17H,(H,16,18,19)/b12-6+",C1=CC(=C(C=C1F)O)C2=CC=C(O2)/C=C/3\\C(=O)NC(=O)S3,OYYVWNDMOQPMGE-WUXMJOGZSA-N,5,2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
16757695,"1-[4-[4-[[(2S)-2-(2,4-Dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",531.4,C26H28Cl2N4O4,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m1/s1",CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3CO[C@@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,XMAYWYJOQHXEEK-ANWICMFUSA-N,14,4.3,12,5,NA,12,1,6,2,NA,545,227,NA,545,45,272,91,NA,6,38
16758827,Dcg IV,203.15,C7H9NO6,"InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t1?,2?,3?,4-/m0/s1",C1(C(C1C(=O)O)C(=O)O)[C@@H](C(=O)O)N,MATPZHBYOVDBLI-FKNRSBSYSA-N,8,-4.3,1,NA,NA,2,1,3,1,NA,75,NA,NA,149,75,224,75,NA,5,8
16759163,"N-[2-(3,4-Dihydroxyphenyl)ethyl]hexadecanamide",391.6,C24H41NO3,"InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)",CCCCCCCCCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O,TWJJFOWLTIEYFO-UHFFFAOYSA-N,8,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
16759286,"(1R,3R,6R,7S,10R,11R,12S,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@]6([C@H](C(=O)O[C@H]6O4)O)C(C5)C(C)(C)C)O,SQOJOAFXDQDRGF-SRJUFZACSA-N,5,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
16759346,N-Docosahexaenoyl GABA,413.6,C26H39NO3,"InChI=1S/C26H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-24H2,1H3,(H,27,28)(H,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCCC(=O)O,HZMSBMNSIHSLPJ-KUBAVDMBSA-N,5,5.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16759359,"[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid",387.5,C21H29N3O4,"InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)/b6-1-",C1CC2C(C(C1O2)C/C=C\\CCCC(=O)O)CNNC(=O)NC3=CC=CC=C3,RJNDVCNWVBWHLY-BHQIHCQQSA-N,6,0.3,NA,1,NA,NA,NA,1,NA,NA,NA,66,NA,NA,NA,66,NA,NA,2,2
16759596,"Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol",319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4?,5-,6-,7+,9?,10-,11+/m1/s1",C(C1([C@H]2C([C@]34[C@H](C1O[C@@]([C@H]3O)(O2)O)[C@H](N=C(N4)N)O)O)O)O,CFMYXEVWODSLAX-CKYAAQHSSA-N,11,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
16759599,"[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17-,22-,23-,24+,26-/m0/s1",C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(\\[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)/C)C)O)OC,QTQAWLPCGQOSGP-UDFNCKOZSA-N,7,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
16759609,Tautomycetin,606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20+,21-,23+,26-,27+,29+/m0/s1",CC/C(=C\\C(=O)C[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C,VAIBGAONSFVVKI-CIFLJJJCSA-N,9,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
16760027,2-Phenyl-N-(5-propan-2-yl-2-thiazolyl)acetamide,260.36,C14H16N2OS,"InChI=1S/C14H16N2OS/c1-10(2)12-9-15-14(18-12)16-13(17)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,16,17)",CC(C)C1=CN=C(S1)NC(=O)CC2=CC=CC=C2,IGRZXNLKVUEFDM-UHFFFAOYSA-N,7,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16760041,"[(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29-,30+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-IBUWGYDRSA-N,13,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
16760075,Didymin,594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O,RMCRQBAILCLJGU-HIBKWJPLSA-N,6,-0.7,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,157,NA,NA,2,3
16760120,"Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8?,10-,11?,12-,13+,14-,16+,17+/m1/s1",COC(=O)C1=CO[C@H](C2C1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,IBFYXTRXDNAPMM-QZTNVZDFSA-N,6,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
16760121,CID 16760121,274.27,C15H14O5,"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1",COC1=CC(=O)O[C@@H](C1)/C=C/C2=CC3=C(C=C2)OCO3,GTEXBOVBADJOQH-JRBALWBOSA-N,6,2.4,3,NA,NA,NA,NA,1,NA,NA,231,NA,NA,NA,NA,77,NA,NA,2,4
16760141,Cydectin,639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-CBYMMZEQSA-N,12,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
16760282,Akt Inhibitor II,598.7,C29H59O10P,"InChI=1S/C29H59O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-22-24(35-2)23-38-40(33,34)39-29-26(36-3)21-25(30)27(31)28(29)32/h24-32H,4-23H2,1-3H3,(H,33,34)/t24-,25?,26?,27?,28?,29?/m1/s1",CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC1C(CC(C(C1O)O)O)OC)OC,NRLLDDPUQZQEDV-UXPKSZKYSA-N,2,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
16760287,3alpha-OH-DHP,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16?,17?,18?,19?,20-,21+/m0/s1",CC(=O)C1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-SUZPBREPSA-N,7,4.9,60,8,NA,14,NA,68,1,NA,3305,441,NA,771,NA,3746,55,NA,5,151
16760328,"[(1S,3S,5Z,7R,8E,11S,12S,13E,17R,21R,23R,25S)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34?,35-,36+,37-,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/CC2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-MDGOTRLRSA-N,6,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
16760346,"(E)-3-(2,3,4,5-Tetrabromophenyl)acrylic acid",463.74,C9H4Br4O2,"InChI=1S/C9H4Br4O2/c10-5-3-4(1-2-6(14)15)7(11)9(13)8(5)12/h1-3H,(H,14,15)/b2-1+",C1=C(C(=C(C(=C1Br)Br)Br)Br)/C=C/C(=O)O,SVJQCVOKYJWUBC-OWOJBTEDSA-N,8,4.6,1,1,NA,NA,NA,3,NA,NA,75,75,NA,NA,NA,224,NA,NA,3,5
16760348,Boc-D-FMK,263.26,C11H18FNO5,"InChI=1S/C11H18FNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)",CC(C)(C)OC(=O)NC(CC(=O)OC)C(=O)CF,MXOOUCRHWJYCAL-UHFFFAOYSA-N,5,0.9,NA,NA,NA,1,NA,3,1,NA,NA,NA,NA,75,NA,225,75,NA,3,5
16760352,Cathepsin B Inhibitor II,384.5,C19H36N4O4,"InChI=1S/C19H36N4O4/c1-12(2)10-16(21-14(5)25)18(26)23-17(13(3)4)19(27)22-15(11-24)8-6-7-9-20/h11-13,15-17H,6-10,20H2,1-5H3,(H,21,25)(H,22,27)(H,23,26)",CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C=O)NC(=O)C,OTTJZKCAGFGFNW-UHFFFAOYSA-N,4,0.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
16760359,Cathepsin L Inhibitor I,462.5,C27H27FN2O4,"InChI=1S/C27H27FN2O4/c28-18-25(31)23(16-20-10-4-1-5-11-20)29-26(32)24(17-21-12-6-2-7-13-21)30-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,32)(H,30,33)",C1=CC=C(C=C1)CC(C(=O)CF)NC(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3,CAILNONEKASNSH-UHFFFAOYSA-N,2,4.9,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
16760376,"3,5-Bis(4-Nitrophenoxy)benzoic acid",396.3,C19H12N2O8,"InChI=1S/C19H12N2O8/c22-19(23)12-9-17(28-15-5-1-13(2-6-15)20(24)25)11-18(10-12)29-16-7-3-14(4-8-16)21(26)27/h1-11H,(H,22,23)",C1=CC(=CC=C1[N+](=O)[O-])OC2=CC(=CC(=C2)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-],JOSXKPZXMVHRKU-UHFFFAOYSA-N,6,4.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
16760394,Z-Devd-fmk,668.7,C30H41FN4O12,"InChI=1S/C30H41FN4O12/c1-17(2)26(29(42)33-20(22(36)15-31)13-24(38)45-4)35-27(40)19(11-12-23(37)44-3)32-28(41)21(14-25(39)46-5)34-30(43)47-16-18-9-7-6-8-10-18/h6-10,17,19-21,26H,11-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,43)(H,35,40)/t19-,20-,21-,26-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](CCC(=O)OC)NC(=O)[C@H](CC(=O)OC)NC(=O)OCC1=CC=CC=C1,GBJVAVGBSGRRKN-JYEBCORGSA-N,9,0.9,8,1,2,8,NA,18,2,NA,487,61,122,487,NA,1095,122,NA,6,39
16760418,"4-Estren-3alpha,17beta-diol",276.4,C18H28O2,"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13?,14?,15?,16?,17+,18+/m1/s1",C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C[C@@H](CCC34)O,CMXKUJNZWYTFJN-AAVGLBFBSA-N,4,2.7,2,NA,NA,NA,NA,1,NA,NA,162,NA,NA,NA,NA,81,NA,NA,2,3
16760424,"Folimycin, Streptomyces sp.",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28+,29-,30-,31?,32+,33?,34+,35+,37+,38?,39+,40-,41+,42-,43?,46+/m0/s1",CC[C@@H]1[C@@H]([C@H](C/C(=C/C=C/[C@H]([C@@H](OC(=O)/C(=C/C(=C/[C@@H]([C@@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-VRBSDTKZSA-N,6,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
16760449,"5-Acetamido-2-[5-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid",1546.8,C73H131N3O31,"InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55?,56?,",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)NC(=O)C)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,QPJBWNIQKHGLAU-MRSLTSNLSA-N,1,4,79,5,2,37,NA,53,23,2,4451,282,113,2085,NA,2986,1296,113,7,201
16760475,Granzyme B Inhibitor II,502.5,C21H34N4O10,"InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10-,11-,13-,14-,17-,18-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C,AXTKTZHLZLOIIO-WBOIFEBMSA-N,2,-2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
16760502,"Herbimycin A, Streptomyces sp.",574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23?,24-,26+,27?,28-/m0/s1",C[C@H]1C[C@@H](C([C@H](/C=C(/[C@@H](C(/C=C\\C=C(\\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\\C)C)OC)OC,MCAHMSDENAOJFZ-NDSMKMDISA-N,6,1.8,3,3,NA,1,NA,6,NA,NA,176,176,NA,59,NA,352,NA,NA,4,13
16760533,LacCer,960.4,C53H101NO13,"InChI=1S/C53H101NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-45(58)54-41(42(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)40-64-52-50(63)48(61)51(44(39-56)66-52)67-53-49(62)47(60)46(59)43(38-55)65-53/h34,36,41-44,46-53,55-57,59-63H,3-33,35,37-40H2,1-2H3,(H,54,58)/b36-34+/t41-,42+,43?,44?,46?,47?,48?,49?,50?,51?,52?,53?/m0/s1",CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,JMIBHWXICSSLDW-UPZGRDLDSA-N,2,12.9,5,1,NA,1,NA,3,NA,NA,346,69,NA,69,NA,207,NA,NA,4,10
16760534,Hex(?1-4)b-D-Sorf,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4?,5-,6?,7?,8?,9+,10-,11?,12-/m1/s1",C([C@@H]1[C@@H]([C@H]([C@](O1)(CO)O)O)OC2C(C(C(C(O2)CO)O)O)O)O,JCQLYHFGKNRPGE-KOFANXPFSA-N,6,-4.3,7,6,2,18,1,9,6,NA,345,296,99,888,49,444,296,NA,7,49
16760563,Microcystin LF,986.2,C52H71N7O12,"InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/b22-21+,30-26+/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1",C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CC=CC=C2)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C,FEVBMCJUKWWWBT-QVWKUIOOSA-N,6,5.1,1,NA,NA,NA,NA,2,NA,NA,79,NA,NA,NA,NA,158,NA,NA,2,3
16760564,Microcystin LW,1025.2,C54H72N8O12,"InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1",C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CC2=CNC3=CC=CC=C32)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C,CJIASZBWXIFQMU-LNXRSHCCSA-N,6,5.2,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
16760588,"4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine",240.34,C16H20N2,"InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3",CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)N,YMFNPBSZFWXMAD-UHFFFAOYSA-N,7,3.9,3,NA,NA,1,NA,3,NA,NA,214,NA,NA,71,NA,214,NA,NA,3,7
16760598,"(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28-,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",CC[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-CFSAKFKISA-N,6,7.1,15,NA,4,15,1,25,2,NA,825,NA,220,825,55,1375,110,NA,6,62
16760619,"PKR Inhibitor, Negative Control",340.6,C15H8Cl3NO2,"InChI=1S/C15H8Cl3NO2/c16-8-1-2-13-9(6-8)10(15(21)19-13)3-7-4-11(17)14(20)12(18)5-7/h1-6,20H,(H,19,21)/b10-3-",C1=CC2=C(C=C1Cl)/C(=C/C3=CC(=C(C(=C3)Cl)O)Cl)/C(=O)N2,ZJFMARHFPUZEKI-KMKOMSMNSA-N,5,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
16760624,"9,11-Dideoxy-9alpha,11alpha-methanoepoxyprostaglandin F2alpha",350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16?,17-,18?,19?,20?/m0/s1",CCCCC[C@@H](/C=C/C1C2CC(C1C/C=C\\CCCC(=O)O)CO2)O,LQANGKSBLPMBTJ-WKSHRDMKSA-N,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
16760653,"(2S,3R)-3-(3,4-Difluorophenyl)-2-(4-fluorophenyl)-4-hydroxy-N-((3S)-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-butyramide",543.5,C31H24F3N3O3,"InChI=1S/C31H24F3N3O3/c32-21-13-10-18(11-14-21)27(23(17-38)20-12-15-24(33)25(34)16-20)30(39)37-29-31(40)35-26-9-5-4-8-22(26)28(36-29)19-6-2-1-3-7-19/h1-16,23,27,29,38H,17H2,(H,35,40)(H,37,39)/t23-,27?,29+/m0/s1",C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)C(C4=CC=C(C=C4)F)[C@@H](CO)C5=CC(=C(C=C5)F)F,JFRCHOZGXWZLOQ-ZRLFNVIWSA-N,2,4.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
16760682,N-[(3R)-7-Amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide,332.8,C14H21ClN2O3S,"InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m1/s1",CC1=CC=C(C=C1)S(=O)(=O)N[C@H](CCCCN)C(=O)CCl,RDFCSSHDJSZMTQ-CYBMUJFWSA-N,2,1.8,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
16760696,"(Z)-3-(Acetoxyimino)-5-chloro-1-(2,5-dichlorobenzyl)indolin-2-one",397.6,C17H11Cl3N2O3,"InChI=1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3/b21-16-",CC(=O)O/N=C\\1/C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=CC(=C3)Cl)Cl,OPQRFPHLZZPCCH-PGMHBOJBSA-N,8,4.6,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,243,NA,162,NA,NA,2,5
16762479,3-Nitro-2-(trifluoromethyl)-2H-chromene,245.15,C10H6F3NO3,"InChI=1S/C10H6F3NO3/c11-10(12,13)9-7(14(15)16)5-6-3-1-2-4-8(6)17-9/h1-5,9H",C1=CC=C2C(=C1)C=C(C(O2)C(F)(F)F)[N+](=O)[O-],BGTJUOYBNMSGRC-UHFFFAOYSA-N,1,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
16773791,N-(2-Aminophenyl)-2-pyrazinecarboxamide,214.22,C11H10N4O,"InChI=1S/C11H10N4O/c12-8-3-1-2-4-9(8)15-11(16)10-7-13-5-6-14-10/h1-7H,12H2,(H,15,16)",C1=CC=C(C(=C1)N)NC(=O)C2=NC=CN=C2,LMWPVSNHKACEKW-UHFFFAOYSA-N,8,0.3,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
16781708,1-(Thiazol-2-yl)urea,143.17,C4H5N3OS,"InChI=1S/C4H5N3OS/c5-3(8)7-4-6-1-2-9-4/h1-2H,(H3,5,6,7,8)",C1=CSC(=N1)NC(=O)N,YTQDJZOARIHJGS-UHFFFAOYSA-N,2,0.2,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
17027464,"2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione",366.8,C19H15ClN4O2,"InChI=1S/C19H15ClN4O2/c1-12-18-15(10-17(25)23(12)11-13-6-4-5-9-21-13)22-24(19(18)26)16-8-3-2-7-14(16)20/h2-10,22H,11H2,1H3",CC1=C2C(=CC(=O)N1CC3=CC=CC=N3)NN(C2=O)C4=CC=CC=C4Cl,DNKYHHFCPXKFIY-UHFFFAOYSA-N,8,2.3,1,NA,NA,1,NA,1,NA,NA,81,NA,NA,81,NA,81,NA,NA,3,3
17572160,"2-[(2E,6E,10E,14Z,18E,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-Decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione",863.3,C59H90O4,"InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28-,47-30+,48-32+,49-34+,50-36-,51-38+,52-40+,53-42+",CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C,ACTIUHUUMQJHFO-DQXDOXBUSA-N,3,19.4,43,15,9,96,3,128,16,2,2224,776,465,4964,155,6619,827,103,8,312
17747011,"4-[cis-2,6-Dimethyl-4-(4-trifluoromethoxyphenyl)-piperazine-1-sulfonyl]-indan-2-carboxylic acid",498.5,C23H25F3N2O5S,"InChI=1S/C23H25F3N2O5S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30)/t14-,15+,17?",C[C@@H]1CN(C[C@@H](N1S(=O)(=O)C2=CC=CC3=C2CC(C3)C(=O)O)C)C4=CC=C(C=C4)OC(F)(F)F,FNUIAXIWDUBUGM-FKEKPDDDSA-N,2,4.5,NA,NA,3,NA,NA,2,NA,NA,NA,NA,273,NA,NA,182,NA,NA,2,5
17749240,"[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25S)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate",591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30-,31-,32-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-KGJVQZMGSA-N,5,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,133,66,NA,3,4
17749282,Luciculine,359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-AFJRDBIPSA-N,4,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
17750123,Argpyrimidine,254.29,C11H18N4O3,"InChI=1S/C11H18N4O3/c1-6-9(16)7(2)15-11(14-6)13-5-3-4-8(12)10(17)18/h8,16H,3-5,12H2,1-2H3,(H,17,18)(H,13,14,15)/t8-/m0/s1",CC1=C(C(=NC(=N1)NCCC[C@@H](C(=O)O)N)C)O,DCPBQSFZQHFSMR-QMMMGPOBSA-N,4,-1.9,5,NA,NA,1,NA,6,NA,NA,360,NA,NA,72,NA,433,NA,NA,3,12
17750970,CID 17750970,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20?/m0/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC([C@H]3CO2)C4=CC(=C(C=C4)O)OC)O,HGXBRUKMWQGOIE-USWSZDBUSA-N,4,2.3,2,1,NA,NA,NA,3,NA,NA,139,70,NA,NA,NA,209,NA,NA,3,6
17751004,"4-[(1R,3S,5S,10S,13R,14S)-1,5,11,14-Tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one",586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13?,14?,15-,16?,17?,18?,19+,21?,22-,23?,24?,25+,26+,27-,28-,29-/m0/s1",CC1[C@@H](C(C([C@H](O1)O[C@H]2C[C@H]([C@]3(C4C(CC[C@@]3(C2)O)[C@]5(CCC([C@]5(CC4O)C)C6CC(=O)OC6)O)CO)O)O)O)O,ZTFGOPUOTATSAL-BQVXSABKSA-N,4,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
17751009,"(1R,3R,6R,8S,10R,12S,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-RLAVLKHASA-N,8,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
17751010,"(1R,3R,6R,8S,9R,10S,12S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-WYBIKOHLSA-N,5,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
17751014,"(4As,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33?,34-,37-,38+,39+,40+,41-/m0/s1",C[C@H]1[C@@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-YDKHBPDQSA-N,2,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
17751030,"7-[(2-O-alpha-L-Rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-3',5-dihydroxy-4'-methoxyflavanone",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-NXNSLOOGSA-N,4,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
17751047,"[(1R,2S,6S,9S,10R,11S,12S,14R,15S,19S,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24-,25-,26-,27-,28?,30-,31+,32+,33+,34+,35-,36-/m0/s1",C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CCC6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6(C(CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-XHAQNIINSA-N,9,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
17753757,"(1R,9S,12S,13S,14S,17R,18Z,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28-,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(\\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)/C,KASDHRXLYQOAKZ-KDCWXYOMSA-N,8,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
17754357,"N-(3-(2-Methoxyethyl)-4,5-dimethylthiazol-2(3H)-ylidene)-2,2,3,3-tetramethylcyclopropanecarboxamide",310.5,C16H26N2O2S,"InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3",CC1=C(SC(=NC(=O)C2C(C2(C)C)(C)C)N1CCOC)C,JKGIMVBQKSRTGX-UHFFFAOYSA-N,9,3.2,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
17755050,Florbenazine (18F),364.5,C21H32FNO3,"InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1/i22-1",CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OCCC[18F],GNKGXQHHUUEYQV-WTHAECTESA-N,6,3.9,6,2,NA,26,1,5,7,7,470,157,NA,2035,78,391,548,548,7,54
17755052,Pictilisib,513.6,C23H27N7O3S2,"InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)",CS(=O)(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6,LHNIIDJUOCFXAP-UHFFFAOYSA-N,11,1.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,131,NA,NA,1,2
17755711,"6-(4-Methoxy-benzyl)-6H-pyrido[2',1':2,3]imidazo[4,5-c]isoquinolin-5-one",355.4,C22H17N3O2,"InChI=1S/C22H17N3O2/c1-27-16-11-9-15(10-12-16)14-25-21-20(23-19-8-4-5-13-24(19)21)17-6-2-3-7-18(17)22(25)26/h2-13H,14H2,1H3",COC1=CC=C(C=C1)CN2C3=C(C4=CC=CC=C4C2=O)N=C5N3C=CC=C5,FQBICJMKIGUPQG-UHFFFAOYSA-N,4,4.3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
17756669,"1,3-Benzodioxole-5-ethanamine, alpha-cyclopropyl-N-methyl-",219.28,C13H17NO2,"InChI=1S/C13H17NO2/c1-14-11(10-3-4-10)6-9-2-5-12-13(7-9)16-8-15-12/h2,5,7,10-11,14H,3-4,6,8H2,1H3",CNC(CC1=CC2=C(C=C1)OCO2)C3CC3,DNROCNZQNQSVOG-UHFFFAOYSA-N,4,2.5,NA,NA,NA,3,NA,NA,3,NA,NA,NA,NA,279,NA,NA,279,NA,2,6
17756737,"1,3-Dihydroxypropan-2-yl formate",120.1,C4H8O4,"InChI=1S/C4H8O4/c5-1-4(2-6)8-3-7/h3-6H,1-2H2",C(C(CO)OC=O)O,LDVVTQMJQSCDMK-UHFFFAOYSA-N,6,-1.2,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
17756771,"(1S,9R,11S,14S,15S)-15-Methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol",606.8,C32H47F5O3S,"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29?,30+,41?/m1/s1",C[C@]12CC[C@H]3C([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,VWUXBMIQPBEWFH-LQKBAPIOSA-N,9,9.2,22,2,NA,8,NA,31,1,NA,1190,108,NA,433,NA,1677,54,NA,5,64
17757206,Az-LPAF,652.9,C33H67NO9P,"InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/p+1/t31-/m1/s1",CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O,ZDFOCDTXDPKJKA-WJOKGBTCSA-O,3,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
17757386,N-(4-Chlorophenyl)-3-((4-chlorophenyl)amino)-2-(3-methylisoxazol-5-yl)acrylamide,388.2,C19H15Cl2N3O2,"InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)/b17-11+",CC1=NOC(=C1)/C(=C\\NC2=CC=C(C=C2)Cl)/C(=O)NC3=CC=C(C=C3)Cl,VMAKIACTLSBBIY-GZTJUZNOSA-N,7,5.2,4,NA,NA,NA,NA,NA,NA,NA,333,NA,NA,NA,NA,NA,NA,NA,1,4
17758440,"N-[(1-Acetylpiperidin-4-yl)methyl]-N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]pyridine-2-sulfonamide",547.7,C28H33N7O3S,"InChI=1S/C28H33N7O3S/c1-21(36)33-11-8-22(9-12-33)17-35(39(37,38)28-5-3-4-10-31-28)25-14-24-13-23(15-29)6-7-27(24)34(18-25)19-26-16-30-20-32(26)2/h3-7,10,13,16,20,22,25H,8-9,11-12,14,17-19H2,1-2H3",CC(=O)N1CCC(CC1)CN(C2CC3=C(C=CC(=C3)C#N)N(C2)CC4=CN=CN4C)S(=O)(=O)C5=CC=CC=N5,BBWLVKQTRNHDFL-UHFFFAOYSA-N,5,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
17759121,"4'-Carbamoyl-[1,1'-biphenyl]-4-yl methyl(3-(pyridin-4-yl)benzyl)carbamate",437.5,C27H23N3O3,"InChI=1S/C27H23N3O3/c1-30(18-19-3-2-4-24(17-19)22-13-15-29-16-14-22)27(32)33-25-11-9-21(10-12-25)20-5-7-23(8-6-20)26(28)31/h2-17H,18H2,1H3,(H2,28,31)",CN(CC1=CC(=CC=C1)C2=CC=NC=C2)C(=O)OC3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)N,QTWNORFUQILKJL-UHFFFAOYSA-N,6,4.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
17759482,"Ethyl 4'-((methyl(3-(pyridin-4-yl)benzyl)carbamoyl)oxy)-[1,1'-biphenyl]-4-carboxylate",466.5,C29H26N2O4,"InChI=1S/C29H26N2O4/c1-3-34-28(32)25-9-7-22(8-10-25)23-11-13-27(14-12-23)35-29(33)31(2)20-21-5-4-6-26(19-21)24-15-17-30-18-16-24/h4-19H,3,20H2,1-2H3",CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC(=O)N(C)CC3=CC(=CC=C3)C4=CC=NC=C4,AKIIPHDGVCFVCC-UHFFFAOYSA-N,6,5.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,1,1
17763644,2-Methoxy-1H-indole,147.17,C9H9NO,"InChI=1S/C9H9NO/c1-11-9-6-7-4-2-3-5-8(7)10-9/h2-6,10H,1H3",COC1=CC2=CC=CC=C2N1,IKCZUPRWPVLSLF-UHFFFAOYSA-N,2,2.8,2,NA,NA,1,NA,2,NA,NA,162,NA,NA,81,NA,162,NA,NA,3,5
17774108,"2,5-Diphenyl-1H-tetrazole-2-ium",223.25,C13H11N4,InChI=1S/C13H10N4/c1-3-7-11(8-4-1)13-14-16-17(15-13)12-9-5-2-6-10-12/h1-10H/p+1,C1=CC=C(C=C1)C2=NN[N+](=N2)C3=CC=CC=C3,OJPYZWGULWNRSE-UHFFFAOYSA-O,2,4.1,8,NA,NA,4,NA,7,NA,NA,491,NA,NA,245,NA,429,NA,NA,3,19
17781791,Benzothiazine,149.21,C8H7NS,"InChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6,9H",C1=CC=C2C(=C1)C=CNS2,UJVBZCCNLAAMOV-UHFFFAOYSA-N,2,2.5,1,NA,NA,5,NA,2,1,NA,75,NA,NA,376,NA,150,75,NA,4,9
17783959,Fluorodopamine,171.17,C8H10FNO2,"InChI=1S/C8H10FNO2/c9-10-4-3-6-1-2-7(11)8(12)5-6/h1-2,5,10-12H,3-4H2",C1=CC(=C(C=C1CCNF)O)O,WODALLKZZFNQQR-UHFFFAOYSA-N,2,-0.4,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,244,NA,NA,NA,NA,1,3
17819826,Indoloquinoxaline,219.24,C14H9N3,"InChI=1S/C14H9N3/c1-2-4-10-9(3-1)13-11(17-10)5-6-12-14(13)16-8-7-15-12/h1-8,17H",C1=CC=C2C(=C1)C3=C(N2)C=CC4=NC=CN=C43,NXOVZLREWXNIDP-UHFFFAOYSA-N,2,2.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
17821984,"2-(2,5-Dimethyl-1H-tetrazol-3-yl)-4,5-dimethyl-1,3-thiazole",211.29,C8H13N5S,"InChI=1S/C8H13N5S/c1-5-6(2)14-8(9-5)13-11-7(3)10-12(13)4/h1-4H3,(H,10,11)",CC1=C(SC(=N1)N2N=C(NN2C)C)C,NOLQPUJYJRZPBT-UHFFFAOYSA-N,1,4.4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,1,2
17841212,Triazinone,97.08,C3H3N3O,"InChI=1S/C3H3N3O/c7-3-1-2-4-6-5-3/h1-2H,(H,4,5,7)",C1=CN=NNC1=O,QMNWYGTWTXOQTP-UHFFFAOYSA-N,2,0,6,NA,NA,1,NA,3,NA,NA,480,NA,NA,80,NA,240,NA,NA,3,10
17841723,4-Amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid,250.27,C8H14N2O5S,"InChI=1S/C8H14N2O5S/c9-4(1-2-6(11)12)7(13)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,13)(H,11,12)(H,14,15)",C(CC(=O)O)C(C(=O)NC(CS)C(=O)O)N,PABVKUJVLNMOJP-UHFFFAOYSA-N,1,-3.8,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,1,2
17845026,Benzoxazine,133.15,C8H7NO,"InChI=1S/C8H7NO/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6,9H",C1=CC=C2C(=C1)C=CNO2,CMLFRMDBDNHMRA-UHFFFAOYSA-N,4,2.3,1,NA,2,NA,NA,2,NA,NA,74,NA,148,NA,NA,148,NA,NA,3,5
17865255,Benzyl quinolone carboxylic acid,279.29,C17H13NO3,"InChI=1S/C17H13NO3/c19-16-15(17(20)21)13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)18-16/h1-9H,10H2,(H,18,19)(H,20,21)",C1=CC=C(C=C1)CC2=C(C(=O)NC3=CC=CC=C32)C(=O)O,LPQIYUCWQOQFCS-UHFFFAOYSA-N,5,3.1,9,1,NA,1,NA,1,NA,NA,748,83,NA,83,NA,83,NA,NA,4,12
17877852,"3,4-Dihydrophenylacetic acid",138.16,C8H10O2,"InChI=1S/C8H10O2/c9-8(10)6-7-4-2-1-3-5-7/h2,4-5H,1,3,6H2,(H,9,10)",C1CC=C(C=C1)CC(=O)O,OWHRXGOUYLKIPH-UHFFFAOYSA-N,2,1.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,1,2
17887040,Hydroxycarbonate,94.02,CH2O5,InChI=1S/CH2O5/c2-1(5-3)6-4/h3-4H,C(=O)(OO)OO,NKCVNYJQLIWBHK-UHFFFAOYSA-N,2,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
17887047,1-Phenyl-2-(thiazol-2-yl)ethanone,203.26,C11H9NOS,"InChI=1S/C11H9NOS/c13-10(8-11-12-6-7-14-11)9-4-2-1-3-5-9/h1-7H,8H2",C1=CC=C(C=C1)C(=O)CC2=NC=CS2,XKXFSDXYLHGCFP-UHFFFAOYSA-N,2,2.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
17889673,"Ethene-1,1-diamine",58.08,C2H6N2,"InChI=1S/C2H6N2/c1-2(3)4/h1,3-4H2",C=C(N)N,BSGRLBPZSRZQOR-UHFFFAOYSA-N,4,-0.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
17892891,"4-Benzyl-1H-1,2,3-triazole",159.19,C9H9N3,"InChI=1S/C9H9N3/c1-2-4-8(5-3-1)6-9-7-10-12-11-9/h1-5,7H,6H2,(H,10,11,12)",C1=CC=C(C=C1)CC2=NNN=C2,KUFNEMCYFOJAGR-UHFFFAOYSA-N,4,1.6,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
17906435,Decahydroquinoxaline,140.23,C8H16N2,"InChI=1S/C8H16N2/c1-2-4-8-7(3-1)9-5-6-10-8/h7-10H,1-6H2",C1CCC2C(C1)NCCN2,MDEXMBGPIZUUBI-UHFFFAOYSA-N,3,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
17929084,Benzothiazepine,161.23,C9H7NS,InChI=1S/C9H7NS/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-7H,C1=CC=C2C(=C1)C=CC=NS2,FHGWEHGZBUBQKL-UHFFFAOYSA-N,4,2,1,1,NA,1,NA,3,NA,NA,69,69,NA,69,NA,208,NA,NA,4,6
17936849,(+/-)-7-Hydroxy-dipropylaminotetralin,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)16-7-5-6-13-8-9-14(18)12-15(13)16/h8-9,12,16,18H,3-7,10-11H2,1-2H3",CCCN(CCC)C1CCCC2=C1C=C(C=C2)O,DZRWTSKSBADCOV-UHFFFAOYSA-N,2,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
17973666,"Acetyl-11-keto-beta-Boswellic Acid, Boswellia serrata",512.7,C32H48O5,"InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)",CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C,HMMGKOVEOFBCAU-UHFFFAOYSA-N,4,7.2,3,NA,NA,NA,NA,1,NA,NA,216,NA,NA,NA,NA,72,NA,NA,2,4
17974062,"7,8-Dihydroflavone",224.25,C15H12O2,"InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-4,6-8,10H,5,9H2",C1CC2=C(C=C1)C(=O)C=C(O2)C3=CC=CC=C3,XJUDWZJIWYJCDH-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
17977157,"1-Methyl-2,3-dihydropyridinium",96.15,C6H10N,"InChI=1S/C6H10N/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3/q+1",C[N+]1=CC=CCC1,RUYIMEYXHUHCDI-UHFFFAOYSA-N,2,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
17985540,4-Fluorobenzofuran-7-carbaldehyde,164.13,C9H5FO2,InChI=1S/C9H5FO2/c10-8-2-1-6(5-11)9-7(8)3-4-12-9/h1-5H,C1=CC(=C2C=COC2=C1C=O)F,MBVFRSJFKMJRHA-UHFFFAOYSA-N,4,1.9,1,NA,NA,NA,NA,3,NA,NA,74,NA,NA,NA,NA,222,NA,NA,2,4
18007905,4-[[4-Carboxy-2-[[3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-5-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxop,1820.9,C86H117N17O27,"InChI=1S/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,8",CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O,DXPHNGAMYPPTBJ-UHFFFAOYSA-N,3,2.1,5,NA,NA,NA,NA,4,NA,NA,355,NA,NA,NA,NA,284,NA,NA,2,9
18218193,Cysteinyl-aspartate,236.25,C7H12N2O5S,"InChI=1S/C7H12N2O5S/c8-3(2-15)6(12)9-4(7(13)14)1-5(10)11/h3-4,15H,1-2,8H2,(H,9,12)(H,10,11)(H,13,14)",C(C(C(=O)O)NC(=O)C(CS)N)C(=O)O,TULNGKSILXCZQT-UHFFFAOYSA-N,4,-4.2,4,NA,NA,1,NA,3,NA,NA,266,NA,NA,67,NA,200,NA,NA,3,8
18218235,Prolyl-Histidine,252.27,C11H16N4O3,"InChI=1S/C11H16N4O3/c16-10(8-2-1-3-13-8)15-9(11(17)18)4-7-5-12-6-14-7/h5-6,8-9,13H,1-4H2,(H,12,14)(H,15,16)(H,17,18)",C1CC(NC1)C(=O)NC(CC2=CN=CN2)C(=O)O,BEPSGCXDIVACBU-UHFFFAOYSA-N,5,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
18218239,Serylcysteine,208.24,C6H12N2O4S,"InChI=1S/C6H12N2O4S/c7-3(1-9)5(10)8-4(2-13)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)",C(C(C(=O)NC(CS)C(=O)O)N)O,FFOKMZOAVHEWET-UHFFFAOYSA-N,3,-3.9,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
18218241,Serylthreonine,206.2,C7H14N2O5,"InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)",CC(C(C(=O)O)NC(=O)C(CO)N)O,LDEBVRIURYMKQS-UHFFFAOYSA-N,4,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
18219264,Asparagylserylarginine,375.38,C13H25N7O6,"InChI=1S/C13H25N7O6/c14-6(4-9(15)22)10(23)20-8(5-21)11(24)19-7(12(25)26)2-1-3-18-13(16)17/h6-8,21H,1-5,14H2,(H2,15,22)(H,19,24)(H,20,23)(H,25,26)(H4,16,17,18)",C(CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CC(=O)N)N)CN=C(N)N,OOXUBGLNDRGOKT-UHFFFAOYSA-N,1,-7.7,1,1,NA,1,NA,NA,1,1,69,69,NA,69,NA,NA,69,69,5,5
18220036,Cysteylserylarginine,364.42,C12H24N6O5S,"InChI=1S/C12H24N6O5S/c13-6(5-24)9(20)18-8(4-19)10(21)17-7(11(22)23)2-1-3-16-12(14)15/h6-8,19,24H,1-5,13H2,(H,17,21)(H,18,20)(H,22,23)(H4,14,15,16)",C(CC(C(=O)O)NC(=O)C(CO)NC(=O)C(CS)N)CN=C(N)N,BCFXQBXXDSEHRS-UHFFFAOYSA-N,1,-6.3,NA,1,NA,1,NA,3,1,NA,NA,62,NA,62,NA,186,62,NA,4,6
18221235,Histidylarginylarginine,467.5,C18H33N11O4,"InChI=1S/C18H33N11O4/c19-11(7-10-8-24-9-27-10)14(30)28-12(3-1-5-25-17(20)21)15(31)29-13(16(32)33)4-2-6-26-18(22)23/h8-9,11-13H,1-7,19H2,(H,24,27)(H,28,30)(H,29,31)(H,32,33)(H4,20,21,25)(H4,22,23,26)",C1=C(NC=N1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N,PDSUIXMZYNURGI-UHFFFAOYSA-N,2,-6.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,62,NA,62,NA,NA,2,2
18221508,Histidylserylarginine,398.42,C15H26N8O5,"InChI=1S/C15H26N8O5/c16-9(4-8-5-19-7-21-8)12(25)23-11(6-24)13(26)22-10(14(27)28)2-1-3-20-15(17)18/h5,7,9-11,24H,1-4,6,16H2,(H,19,21)(H,22,26)(H,23,25)(H,27,28)(H4,17,18,20)",C1=C(NC=N1)CC(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)N,FHKZHRMERJUXRJ-UHFFFAOYSA-N,1,-6,2,NA,1,NA,NA,1,NA,NA,124,NA,62,NA,NA,62,NA,NA,3,4
18221619,Isoleucylarginylarginine,443.5,C18H37N9O4,"InChI=1S/C18H37N9O4/c1-3-10(2)13(19)15(29)26-11(6-4-8-24-17(20)21)14(28)27-12(16(30)31)7-5-9-25-18(22)23/h10-13H,3-9,19H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)(H4,20,21,24)(H4,22,23,25)",CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N,HLYBGMZJVDHJEO-UHFFFAOYSA-N,1,-4.9,13,36,1,9,NA,4,NA,1,661,1829,51,457,NA,203,NA,51,6,64
18221883,Isoleucylserylarginine,374.44,C15H30N6O5,"InChI=1S/C15H30N6O5/c1-3-8(2)11(16)13(24)21-10(7-22)12(23)20-9(14(25)26)5-4-6-19-15(17)18/h8-11,22H,3-7,16H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)(H4,17,18,19)",CCC(C)C(C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O)N,JHNJNTMTZHEDLJ-UHFFFAOYSA-N,1,-4.8,2,NA,NA,3,NA,5,1,NA,126,NA,NA,188,NA,314,63,NA,4,11
18293306,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13-,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-PXVOFZQNSA-N,11,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
18320967,"2-(1,5-Diphenyltetrazol-1-ium-1-yl)-4,5-dimethyl-1,3-thiazole",334.4,C18H16N5S,"InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23(16-11-7-4-8-12-16)17(20-21-22-23)15-9-5-3-6-10-15/h3-12H,1-2H3/q+1",CC1=C(SC(=N1)[N+]2(C(=NN=N2)C3=CC=CC=C3)C4=CC=CC=C4)C,VRZLBTQYEQDOSB-UHFFFAOYSA-N,1,5.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
18324211,Phenoxy thiophene sulfonamide,255.3,C10H9NO3S2,"InChI=1S/C10H9NO3S2/c11-16(12,13)10-9(6-7-15-10)14-8-4-2-1-3-5-8/h1-7H,(H2,11,12,13)",C1=CC=C(C=C1)OC2=C(SC=C2)S(=O)(=O)N,NOGNMEFFMUXIKX-UHFFFAOYSA-N,2,2,1,NA,NA,1,NA,2,NA,NA,96,NA,NA,96,NA,191,NA,NA,3,4
18345891,DL-Isoborneol,154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7?,8?,10-/m0/s1",C[C@@]12CCC(C1(C)C)CC2O,DTGKSKDOIYIVQL-KTOWXAHTSA-N,12,2.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
18346237,"(4R)-4-[(3R,6S,10R,13R,17R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16?,17-,18?,19?,20?,21+,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C[C@@H](C4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-YBEUAXLJSA-N,5,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
18362480,"3,4-Dihydrophenylacetaldehyde",122.16,C8H10O,"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h2,4-5,7H,1,3,6H2",C1CC=C(C=C1)CC=O,GAAYZEQHIQCDHA-UHFFFAOYSA-N,2,1.1,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
18369613,"1-Pyrrolidinebutanamide, N-[(4-chlorophenyl)methyl]-2-formyl-g-oxo-, (2S)-",322.78,C16H19ClN2O3,"InChI=1S/C16H19ClN2O3/c17-13-5-3-12(4-6-13)10-18-15(21)7-8-16(22)19-9-1-2-14(19)11-20/h3-6,11,14H,1-2,7-10H2,(H,18,21)",C1CC(N(C1)C(=O)CCC(=O)NCC2=CC=C(C=C2)Cl)C=O,KGDFDVHLEYUZLN-UHFFFAOYSA-N,4,1.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
18376177,Taprenepag,478.5,C24H22N4O5S,"InChI=1S/C24H22N4O5S/c29-24(30)18-33-22-5-1-4-20(14-22)17-27(34(31,32)23-6-2-11-25-15-23)16-19-7-9-21(10-8-19)28-13-3-12-26-28/h1-15H,16-18H2,(H,29,30)",C1=CC(=CC(=C1)OCC(=O)O)CN(CC2=CC=C(C=C2)N3C=CC=N3)S(=O)(=O)C4=CN=CC=C4,MFFBXYNKZHTCEY-UHFFFAOYSA-N,9,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
18392195,Ethyl glucuronide,222.19,C8H14O7,"InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1",CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O,IWJBVMJWSPZNJH-UQGZVRACSA-N,6,-1.4,1,NA,NA,1,NA,1,NA,NA,63,NA,NA,63,NA,63,NA,NA,3,3
18396022,Cholesterol beta-d-glucoside,562.8,C33H54O7,"InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22?,23-,24?,25?,26+,27+,28-,29+,31-,32+,33-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C,IJLBJBCDNYOWPJ-POWTZJBQSA-N,3,7.2,1,1,NA,NA,NA,1,1,NA,96,96,NA,NA,NA,96,96,NA,4,4
18397272,"(4S)-3-[(2S)-2-Benzyl-3-sulfanylpropanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid",339.5,C16H21NO3S2,"InChI=1S/C16H21NO3S2/c1-16(2)13(15(19)20)17(10-22-16)14(18)12(9-21)8-11-6-4-3-5-7-11/h3-7,12-13,21H,8-10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1",CC1([C@@H](N(CS1)C(=O)[C@H](CC2=CC=CC=C2)CS)C(=O)O)C,DBAXHUJPNUIUCI-OLZOCXBDSA-N,3,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
18397995,"(3R,4R,6R)-5-[(3R,4R,6R)-5-[(3R,4S,6R)-3,4-Dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol",645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11?,12-,13+,14+,15+,16-,17-,18-,19-,20-,21?,22?,23?,24?,25?/m1/s1",C[C@@H]1C([C@@H]([C@H](C(O1)OC2[C@H](OC([C@@H]([C@H]2O)O)OC3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO,XUFXOAAUWZOOIT-GPNAOJRPSA-N,9,-8.5,23,8,NA,NA,NA,13,NA,1,1174,408,NA,NA,NA,664,NA,51,4,45
18401409,Dicarboxymethyl(trimethyl)azanium,162.16,C6H12NO4,"InChI=1S/C6H11NO4/c1-7(2,3)4(5(8)9)6(10)11/h4H,1-3H3,(H-,8,9,10,11)/p+1",C[N+](C)(C)C(C(=O)O)C(=O)O,HOIRMAWZWKHFLN-UHFFFAOYSA-O,2,-0.3,1,NA,NA,2,NA,3,2,1,72,NA,NA,143,NA,215,143,72,5,9
18420322,Iminocoumarin,161.16,C9H7NO2,"InChI=1S/C9H7NO2/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-4,10H,5H2",C1C2=CC=CC=C2OC(=O)C1=N,XFOFHELUDYDYMX-UHFFFAOYSA-N,2,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
18424867,Triazolidinedione,101.06,C2H3N3O2,"InChI=1S/C2H3N3O2/c6-1-2(7)4-5-3-1/h(H3,3,4,5,6,7)",C1(=O)C(=O)NNN1,BRRDISUTOXUKFS-UHFFFAOYSA-N,2,-1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
18430414,Hexahydroxytriphenylene,324.3,C18H12O6,"InChI=1S/C18H12O6/c19-10-6-5-9-7-3-1-2-4-8(7)12-13(11(9)14(10)20)16(22)18(24)17(23)15(12)21/h1-6,19-24H",C1=CC=C2C(=C1)C3=C(C4=C2C(=C(C(=C4O)O)O)O)C(=C(C=C3)O)O,SSWSJIKGCHUCLV-UHFFFAOYSA-N,2,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
18433653,12-Deoxyphorbol 13-phenylacetate,466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3",CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)CC5=CC=CC=C5,JAMGGIDPOXFRAM-UHFFFAOYSA-N,4,2.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
18458355,"4-(1-Hydroxyethyl)benzene-1,2-diol",154.16,C8H10O3,"InChI=1S/C8H10O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-5,9-11H,1H3",CC(C1=CC(=C(C=C1)O)O)O,LOXKYYNKSCBYLB-UHFFFAOYSA-N,4,0,1,NA,NA,1,NA,4,NA,NA,84,NA,NA,84,NA,334,NA,NA,3,6
18519221,Triazolylamidine,111.11,C3H5N5,"InChI=1S/C3H5N5/c4-3(5)8-2-1-6-7-8/h1-2H,(H3,4,5)",C1=CN(N=N1)C(=N)N,BGBVRGKXTOJBOB-UHFFFAOYSA-N,2,-0.9,1,NA,1,1,NA,NA,NA,NA,100,NA,100,100,NA,NA,NA,NA,3,3
18526330,Biosone,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1",C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-WFJWTYAKSA-N,8,6.4,7,1,NA,3,NA,4,NA,NA,409,58,NA,175,NA,234,NA,NA,4,15
18527351,Robenz,334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9-,20-10+",C1=CC(=CC=C1/C=N/N/C(=N/N=C\\C2=CC=C(C=C2)Cl)/N)Cl,MOOFYEJFXBSZGE-KFSYKRRRSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
18539784,Methyloxadiazole,84.08,C3H4N2O,"InChI=1S/C3H4N2O/c1-3-2-6-5-4-3/h2H,1H3",CC1=CON=N1,DGHJKOUXAHNRAP-UHFFFAOYSA-N,2,0.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
18542076,Aminotrifluoromethylcoumarin,229.15,C10H6F3NO2,"InChI=1S/C10H6F3NO2/c11-10(12,13)7-8(14)5-3-1-2-4-6(5)16-9(7)15/h1-4H,14H2",C1=CC=C2C(=C1)C(=C(C(=O)O2)C(F)(F)F)N,AGWHIZUOJZPQQM-UHFFFAOYSA-N,2,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
18544921,1-Methyl-9H-xanthene,196.24,C14H12O,"InChI=1S/C14H12O/c1-10-5-4-8-14-12(10)9-11-6-2-3-7-13(11)15-14/h2-8H,9H2,1H3",CC1=C2CC3=CC=CC=C3OC2=CC=C1,WWIKWOJUJQCHIZ-UHFFFAOYSA-N,3,3.8,1,NA,1,1,NA,1,NA,NA,100,NA,100,100,NA,100,NA,NA,4,4
18546378,"2-Amino-6-[(3,4,5,6-tetrahydroxy-2-oxohexyl)amino]hexanoic acid (non-preferred name)",308.33,C12H24N2O7,"InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)",C(CCNCC(=O)C(C(C(CO)O)O)O)CC(C(=O)O)N,BFSYFTQDGRDJNV-UHFFFAOYSA-N,4,-5.5,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
18558124,"Rel-(1R,2R,3S,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid",268.31,C13H20N2O4,"InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10+,11-/m0/s1",CN1CCN(CC1)C(=O)[C@@H]2[C@@H]3CC[C@H]([C@@H]2C(=O)O)O3,JUQMLSGOTNKJKI-ZDCRXTMVSA-N,6,-3,NA,1,1,1,NA,1,NA,NA,NA,80,80,80,NA,80,NA,NA,4,4
18598488,Dopamine-d2,155.19,C8H11NO2,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i/hD2",[2H]N([2H])CCC1=CC(=C(C=C1)O)O,VYFYYTLLBUKUHU-ZSJDYOACSA-N,2,-1,59,44,69,608,39,132,248,10,2699,2013,3157,27815,1784,6039,11346,457,8,1209
18598659,d1-Dopamine,154.18,C8H11NO2,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i/hD",[2H]NCCC1=CC(=C(C=C1)O)O,VYFYYTLLBUKUHU-DYCDLGHISA-N,2,-1,1,NA,3,5,NA,NA,3,NA,73,NA,219,365,NA,NA,219,NA,4,12
18604930,Quercetin 3-O-rhamnoside,448.4,C21H20O11,"InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21?/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O,OXGUCUVFOIWWQJ-GPTQEAJUSA-N,6,0.9,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
18609470,Iminobiotin,257.31,C10H15N3O3S,"InChI=1S/C10H15N3O3S/c11-5(9(14)15)2-1-3-7-8-6(4-17-7)12-10(16)13-8/h6-8,11H,1-4H2,(H,14,15)(H2,12,13,16)/t6-,7-,8-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCC(=N)C(=O)O)NC(=O)N2,DEQPBRIACBATHE-FXQIFTODSA-N,4,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
18612333,Bicyclo[3.3.1]nonadiene,120.19,C9H12,"InChI=1S/C9H12/c1-3-8-5-2-6-9(4-1)7-8/h1,3-4,8H,2,5-7H2",C1CC2CC(=CC=C2)C1,TXSNAZWXSQOTFZ-UHFFFAOYSA-N,2,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
18614983,Anthracenone,194.23,C14H10O,"InChI=1S/C14H10O/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-6,8-9H,7H2",C1C=CC2=CC3=CC=CC=C3C=C2C1=O,MRVNKBNZHOHVER-UHFFFAOYSA-N,4,3.4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
18618204,"Thieno[3,4-d]pyrimidine",136.18,C6H4N2S,InChI=1S/C6H4N2S/c1-5-2-9-3-6(5)8-4-7-1/h1-4H,C1=C2C=NC=NC2=CS1,KQWHKLZRDFJOCN-UHFFFAOYSA-N,3,1.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
18623182,(Thio)carbamoyl chloride,111.55,CH2ClNOS,"InChI=1S/CH2ClNOS/c2-1(4)3-5/h5H,(H,3,4)",C(=O)(NS)Cl,LROAYAFSVMLQKV-UHFFFAOYSA-N,2,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
18625123,Hesperetin 5-O-glucoside,464.4,C22H24O11,"InChI=1S/C22H24O11/c1-30-13-3-2-9(4-11(13)25)14-7-12(26)18-15(31-14)5-10(24)6-16(18)32-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3",COC1=C(C=C(C=C1)C2CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O,QSLBWGKNSBMTJL-UHFFFAOYSA-N,7,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
18626917,"4H-Imidazol-4-one, 2-amino-",97.08,C3H3N3O,"InChI=1S/C3H3N3O/c4-3-5-1-2(7)6-3/h1H,(H2,4,6,7)",C1=NC(=NC1=O)N,VUUOPBGYSXFRKK-UHFFFAOYSA-N,3,-1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
18634962,Aminotyrosine,196.2,C9H12N2O3,"InChI=1S/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14)/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)NN)O,XJPHGGXFBWOHFL-QMMMGPOBSA-N,2,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
18635674,"2-[[(4R)-4-[(3R,10S,12S,13R,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18-,19?,20?,21?,22+,24?,25+,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1([C@H](CC3C2C(CC4[C@@]3(CC[C@H](C4)O)C)O)O)C,WBWWGRHZICKQGZ-TVMNHAQJSA-N,0,2.2,2,NA,NA,1,NA,NA,NA,NA,107,NA,NA,53,NA,NA,NA,NA,2,3
18641640,"(1R,3S)-3-Tert-butyl-1-(methylaminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol",265.35,C15H23NO3,"InChI=1S/C15H23NO3/c1-15(2,3)13-7-10-9(12(19-13)8-16-4)5-6-11(17)14(10)18/h5-6,12-13,16-18H,7-8H2,1-4H3/t12-,13-/m0/s1",CC(C)(C)[C@@H]1CC2=C(C=CC(=C2O)O)[C@@H](O1)CNC,KAKQBLQVSODLBM-STQMWFEESA-N,2,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
18642481,"Spiro(1-azabicyclo(2.2.2)octane-3,5'-(1,3)-oxathiolane), 2'-methyl-, (2'R,3R)-rel-",199.32,C10H17NOS,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m0/s1",C[C@H]1O[C@@]2(CN3CCC2CC3)CS1,WUTYZMFRCNBCHQ-WPRPVWTQSA-N,12,1.5,27,2,NA,2,NA,2,NA,NA,1997,148,NA,139,NA,139,NA,NA,4,33
18645713,5'-Bromo-2'-deoxyuridine,307.1,C9H11BrN2O5,"InChI=1S/C9H11BrN2O5/c10-8(15)7-4(13)3-6(17-7)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7-,8?/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)C(O)Br)O,NDJNDUULNXNRQD-XKBRQERYSA-N,2,-0.7,8,NA,NA,2,NA,10,NA,NA,509,NA,NA,127,NA,636,NA,NA,3,20
18652078,(2S)-6-Amino-2-(dimethylamino)hexanoic acid,174.24,C8H18N2O2,"InChI=1S/C8H18N2O2/c1-10(2)7(8(11)12)5-3-4-6-9/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1",CN(C)[C@@H](CCCCN)C(=O)O,RYFOQDQDVYIEHN-ZETCQYMHSA-N,3,-2.3,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
18658058,CID 18658058,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20?,21+,22-,23+,24+,26+,27-/m1/s1",C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O)C)C,WVXOMPRLWLXFAP-TXQAJOBWSA-N,2,7.1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
18664814,Ac-Asp-Glu-Val-Asp,518.5,C20H30N4O12,"InChI=1S/C20H30N4O12/c1-8(2)16(19(34)23-12(20(35)36)7-15(30)31)24-17(32)10(4-5-13(26)27)22-18(33)11(6-14(28)29)21-9(3)25/h8,10-12,16H,4-7H2,1-3H3,(H,21,25)(H,22,33)(H,23,34)(H,24,32)(H,26,27)(H,28,29)(H,30,31)(H,35,36)/t10-,11-,12-,16-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C,KUXLVFFUSZCVHJ-YWDSYVAPSA-N,2,-2.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,158,NA,79,79,NA,3,4
18670765,Palmitoyl(trifluoromethyl) ketone,336.4,C18H31F3O2,"InChI=1S/C18H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(22)17(23)18(19,20)21/h2-15H2,1H3",CCCCCCCCCCCCCCCC(=O)C(=O)C(F)(F)F,HVBJNRPXKPLRHC-UHFFFAOYSA-N,2,8,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
18684078,Oleacein,320.3,C17H20O6,"InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+",C/C=C(\\C=O)/C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O,XLPXUPOZUYGVPD-XNJYKOPJSA-N,6,1.1,1,NA,NA,NA,NA,3,NA,NA,77,NA,NA,NA,NA,230,NA,NA,2,4
18721140,Polyethylene terephthalate,222.24,C12H14O4,"InChI=1S/C12H14O4/c1-9(13)10-3-5-11(6-4-10)12(14)16-8-7-15-2/h3-6H,7-8H2,1-2H3",CC(=O)C1=CC=C(C=C1)C(=O)OCCOC,BKRAULVSYGWORH-UHFFFAOYSA-N,5,1.4,1,NA,NA,3,NA,3,1,NA,57,NA,NA,171,NA,171,57,NA,4,8
18725109,2-Phenoxyindan-1-one,224.25,C15H12O2,"InChI=1S/C15H12O2/c16-15-13-9-5-4-6-11(13)10-14(15)17-12-7-2-1-3-8-12/h1-9,14H,10H2",C1C(C(=O)C2=CC=CC=C21)OC3=CC=CC=C3,VNZLRRDCSJLAPP-UHFFFAOYSA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
18762444,"2,3-Dihydro-1H-indole-1-carboxylic acid",163.17,C9H9NO2,"InChI=1S/C9H9NO2/c11-9(12)10-6-5-7-3-1-2-4-8(7)10/h1-4H,5-6H2,(H,11,12)",C1CN(C2=CC=CC=C21)C(=O)O,TYHYESDUJZRBKS-UHFFFAOYSA-N,3,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
18768033,a-Amino-3-hydroxy 5-methyl-4-isoxazolepropionic acid,186.17,C7H10N2O4,"InChI=1S/C7H10N2O4/c1-4-5(2-9-13-4)7(8,3-10)6(11)12/h2,10H,3,8H2,1H3,(H,11,12)",CC1=C(C=NO1)C(CO)(C(=O)O)N,CSHJCESYHRWFCE-UHFFFAOYSA-N,2,-3.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
18772493,4-Ethyl-3-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one,351.3,C19H17F4NO,"InChI=1S/C19H17F4NO/c1-2-12-11-24(16-8-4-6-14(10-16)19(21,22)23)18(25)17(12)13-5-3-7-15(20)9-13/h3-10,12,17H,2,11H2,1H3",CCC1CN(C(=O)C1C2=CC(=CC=C2)F)C3=CC=CC(=C3)C(F)(F)F,BOYAYDCAQXMQSM-UHFFFAOYSA-N,6,4.8,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
18784472,2-Methylthionine,150.24,C9H10S,"InChI=1S/C9H10S/c1-9-7-5-3-2-4-6-8-10-9/h2-8H,1H3",CC1=CC=CC=CC=CS1,CJYMGANFUNYUNB-UHFFFAOYSA-N,2,3.6,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
18939018,N-Silylpyrrole,94.17,C4H4NSi,InChI=1S/C4H4NSi/c6-5-3-1-2-4-5/h1-4H,C1=CN(C=C1)[Si],VYAAUDDYFVTLQS-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
18942519,"2-Hydroxyethyl 2,2-dimethylbutanoate",160.21,C8H16O3,"InChI=1S/C8H16O3/c1-4-8(2,3)7(10)11-6-5-9/h9H,4-6H2,1-3H3",CCC(C)(C)C(=O)OCCO,CRUFITZJZGASJI-UHFFFAOYSA-N,2,1.2,2,NA,NA,NA,NA,1,NA,NA,125,NA,NA,NA,NA,63,NA,NA,2,3
18971832,LY 344864 racemate,351.4,C21H22FN3O,"InChI=1S/C21H22FN3O/c1-25(2)16-8-10-20-18(12-16)17-11-15(7-9-19(17)24-20)23-21(26)13-3-5-14(22)6-4-13/h3-7,9,11,16,24H,8,10,12H2,1-2H3,(H,23,26)",CN(C)C1CCC2=C(C1)C3=C(N2)C=CC(=C3)NC(=O)C4=CC=C(C=C4)F,GKWHICIUSVVNGX-UHFFFAOYSA-N,6,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
18982616,Diaminophenothiazine,229.3,C12H11N3S,"InChI=1S/C12H11N3S/c13-7-5-6-10-12(11(7)14)15-8-3-1-2-4-9(8)16-10/h1-6,15H,13-14H2",C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3N)N,KPYHKEZPEDJERZ-UHFFFAOYSA-N,2,2.2,2,NA,NA,NA,NA,2,NA,NA,182,NA,NA,NA,NA,182,NA,NA,2,4
19001286,"3-Amino-1,4-benzodiazepine",159.19,C9H9N3,"InChI=1S/C9H9N3/c10-9-6-11-8-4-2-1-3-7(8)5-12-9/h1-6,11H,10H2",C1=CC=C2C(=C1)C=NC(=CN2)N,BQEOYSYVSOQDAJ-UHFFFAOYSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
19021346,Carboxylatomethylium,59.04,C2H3O2,InChI=1S/C2H2O2/c1-2(3)4/h1H2/p+1,[CH2+]C(=O)O,ILFIRBGRMCGNOO-UHFFFAOYSA-O,2,-0.2,2,NA,NA,1,NA,2,1,NA,121,NA,NA,61,NA,121,61,NA,4,6
19048546,"1,2-Dihydropyrimidine-4(3H)-one",98.1,C4H6N2O,"InChI=1S/C4H6N2O/c7-4-1-2-5-3-6-4/h1-2,5H,3H2,(H,6,7)",C1NC=CC(=O)N1,JTBBWRKSUYCPFY-UHFFFAOYSA-N,2,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
19102526,"2-(2,5-Dioxopyrrolidin-1-yl)propanamide",170.17,C7H10N2O3,"InChI=1S/C7H10N2O3/c1-4(7(8)12)9-5(10)2-3-6(9)11/h4H,2-3H2,1H3,(H2,8,12)",CC(C(=O)N)N1C(=O)CCC1=O,WXEJTVNHMWIQGE-UHFFFAOYSA-N,2,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
19261743,"4-Ethoxybenzene-1,3-diol",154.16,C8H10O3,"InChI=1S/C8H10O3/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5,9-10H,2H2,1H3",CCOC1=C(C=C(C=C1)O)O,LJPJVUTUJCHWQT-UHFFFAOYSA-N,2,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
19350299,Cysteine thiol,153.23,C3H7NO2S2,"InChI=1S/C3H7NO2S2/c4-2(1-7)3(5)6-8/h2,7-8H,1,4H2",C(C(C(=O)OS)N)S,UEFHHBDTEZMNBO-UHFFFAOYSA-N,2,0,13,1,3,11,NA,19,1,NA,892,69,206,755,NA,1304,69,NA,6,48
19372844,6-Fluorobenzo[d]isoxazole,137.11,C7H4FNO,InChI=1S/C7H4FNO/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,C1=CC2=C(C=C1F)ON=C2,HPEKZFNIPJLIBV-UHFFFAOYSA-N,2,1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
19374211,Dimethylaminoethanethiol,105.2,C4H11NS,"InChI=1S/C4H11NS/c1-4(6)5(2)3/h4,6H,1-3H3",CC(N(C)C)S,PURYCGFBBYVQEQ-UHFFFAOYSA-N,2,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
19376190,Amino(hydroxy)phenylacetic acid,167.16,C8H9NO3,"InChI=1S/C8H9NO3/c9-8(12,7(10)11)6-4-2-1-3-5-6/h1-5,12H,9H2,(H,10,11)",C1=CC=C(C=C1)C(C(=O)O)(N)O,GEZVQLBTOKKPBO-UHFFFAOYSA-N,2,-2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
19431541,Amino cyclohexanecarboxylate,143.18,C7H13NO2,"InChI=1S/C7H13NO2/c8-10-7(9)6-4-2-1-3-5-6/h6H,1-5,8H2",C1CCC(CC1)C(=O)ON,CZLFQMXZQQPSIO-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
19595630,n-Docosahexaenoylethanolamine,371.6,C24H37NO2,"InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h10-21,26H,2-9,22-23H2,1H3,(H,25,27)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+",CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NCCO,WVMKYAHQZYCCCX-SKCDLICFSA-N,4,7.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
19612143,"1-(2-Methylphenyl)-3,6-dihydro-2H-pyridine",173.25,C12H15N,"InChI=1S/C12H15N/c1-11-7-3-4-8-12(11)13-9-5-2-6-10-13/h2-5,7-8H,6,9-10H2,1H3",CC1=CC=CC=C1N2CCC=CC2,GQUFDQBDKBWTMW-UHFFFAOYSA-N,2,3.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,186,NA,93,NA,NA,2,3
19736307,"3-(3,5-Ditert-butyl-4-hydroxyphenyl)-N-octadecylpropanamide",529.9,C35H63NO2,"InChI=1S/C35H63NO2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-32(37)25-24-29-27-30(34(2,3)4)33(38)31(28-29)35(5,6)7/h27-28,38H,8-26H2,1-7H3,(H,36,37)",CCCCCCCCCCCCCCCCCCNC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,HQSOHEURLMFXBX-UHFFFAOYSA-N,4,13.3,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
19747191,2H-2-Benzazepine,143.18,C10H9N,"InChI=1S/C10H9N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-8,11H",C1=CC2=CC=CNC=C2C=C1,XUUSYXJGMRQBKQ-UHFFFAOYSA-N,4,2.1,1,NA,NA,2,NA,1,NA,NA,96,NA,NA,191,NA,96,NA,NA,3,4
19762193,Tryptophylmethionine,335.4,C16H21N3O3S,"InChI=1S/C16H21N3O3S/c1-23-7-6-14(16(21)22)19-15(20)12(17)8-10-9-18-13-5-3-2-4-11(10)13/h2-5,9,12,14,18H,6-8,17H2,1H3,(H,19,20)(H,21,22)",CSCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)N,BVZABQIRMYTKCF-UHFFFAOYSA-N,4,-1.4,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
19762195,Tryptophylcysteine,307.37,C14H17N3O3S,"InChI=1S/C14H17N3O3S/c15-10(13(18)17-12(7-21)14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)",C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CS)C(=O)O)N,SMDQRGAERNMJJF-UHFFFAOYSA-N,4,-1.4,2,NA,NA,2,NA,1,NA,NA,182,NA,NA,182,NA,91,NA,NA,3,5
19763148,Dioxaphosphinane,106.06,C3H7O2P,"InChI=1S/C3H7O2P/c1-2-4-5-6-3-1/h6H,1-3H2",C1COOPC1,HWSUUGHIDOOOOJ-UHFFFAOYSA-N,2,0.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
19769442,3H-3-Benzazepine,143.18,C10H9N,"InChI=1S/C10H9N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-8,11H",C1=CC=C2C=CNC=CC2=C1,YGLDQFWPUCURIP-UHFFFAOYSA-N,4,2.5,2,NA,1,1,NA,4,1,NA,168,NA,84,84,NA,337,84,NA,5,9
19769471,"4-[(7-Methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]piperazine-2,6-dione",350.4,C20H22N4O2,"InChI=1S/C20H22N4O2/c1-23-8-12(9-24-10-18(25)22-19(26)11-24)5-15-14-3-2-4-16-20(14)13(7-21-16)6-17(15)23/h2-5,7,12,17,21H,6,8-11H2,1H3,(H,22,25,26)",CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)CN5CC(=O)NC(=O)C5,RJCXNCSJGRUWRW-UHFFFAOYSA-N,3,1.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
19772918,"3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyl-2,3-dihydro-1H-tetrazole",335.4,C18H17N5S,"InChI=1S/C18H17N5S/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16/h3-12H,1-2H3,(H,20,21)",CC1=C(SC(=N1)N2NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)C,ASJSXUWOFZATJM-UHFFFAOYSA-N,2,7.2,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
19782479,Cyclopropyl carbamate,101.1,C4H7NO2,"InChI=1S/C4H7NO2/c5-4(6)7-3-1-2-3/h3H,1-2H2,(H2,5,6)",C1CC1OC(=O)N,RZZFOJKGQIYSBE-UHFFFAOYSA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
19783015,"2-Aminocyclohexa-2,5-diene-1,4-dione",123.11,C6H5NO2,"InChI=1S/C6H5NO2/c7-5-3-4(8)1-2-6(5)9/h1-3H,7H2",C1=CC(=O)C(=CC1=O)N,IHXKXSJKLJZXKZ-UHFFFAOYSA-N,6,-0.1,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,80,NA,80,80,NA,3,3
19795383,"9H-Purin-6-amine, 2-ethyl-",163.18,C7H9N5,"InChI=1S/C7H9N5/c1-2-4-11-6(8)5-7(12-4)10-3-9-5/h3H,2H2,1H3,(H3,8,9,10,11,12)",CCC1=NC(=C2C(=N1)N=CN2)N,BNKDQKJMJDGFGA-UHFFFAOYSA-N,3,0.6,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,100,NA,100,100,NA,3,3
19806564,"4H-3,1-Benzothiazine",149.21,C8H7NS,"InChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2",C1C2=CC=CC=C2N=CS1,KURJFDVIHICSIW-UHFFFAOYSA-N,2,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
19807104,"7,8,9,10-Tetrahydrobenzo[c]chromen-6-one",200.23,C13H12O2,"InChI=1S/C13H12O2/c14-13-11-7-2-1-5-9(11)10-6-3-4-8-12(10)15-13/h3-4,6,8H,1-2,5,7H2",C1CCC2=C(C1)C3=CC=CC=C3OC2=O,KPURGZHUDCFENA-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
19830541,Iodobenzylguanidine,275.09,C8H10IN3,"InChI=1S/C8H10IN3/c9-12(8(10)11)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11)",C1=CC=C(C=C1)CN(C(=N)N)I,AJXDZTRQWPEVQU-UHFFFAOYSA-N,2,1.4,NA,NA,NA,2,NA,NA,1,1,NA,NA,NA,155,NA,NA,77,77,3,4
19831830,"Oxazolo[5,4-B]pyridine",120.11,C6H4N2O,InChI=1S/C6H4N2O/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,C1=CC2=C(N=C1)OC=N2,BFPLMTPHDFFMTG-UHFFFAOYSA-N,4,1,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
19831912,"[1,3]Thiazolo[5,4-b]pyridine",136.18,C6H4N2S,InChI=1S/C6H4N2S/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,C1=CC2=C(N=C1)SC=N2,WFIHKLWVLPBMIQ-UHFFFAOYSA-N,3,1.6,NA,NA,1,2,NA,1,NA,NA,NA,NA,84,168,NA,84,NA,NA,3,4
19881764,"2,4-Dihydroxy-3,5,6-trimethylbenzoic acid",196.2,C10H12O4,"InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)",CC1=C(C(=C(C(=C1C(=O)O)O)C)O)C,NZGSNQJCTOMELT-UHFFFAOYSA-N,4,2.4,3,NA,NA,NA,NA,NA,NA,NA,260,NA,NA,NA,NA,NA,NA,NA,1,3
19888955,"(2E,4E)-5-(3,4-Dihydroxyphenyl)-2,4-pentadienoic acid",206.19,C11H10O4,"InChI=1S/C11H10O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h1-7,12-13H,(H,14,15)/b3-1+,4-2+",C1=CC(=C(C=C1/C=C/C=C/C(=O)O)O)O,QJTJIOCQLSVOMY-ZPUQHVIOSA-N,6,1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
19889137,1-Anthracen-9-ylpropan-2-yl carbonochloridate,298.8,C18H15ClO2,"InChI=1S/C18H15ClO2/c1-12(21-18(19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11-12H,10H2,1H3",CC(CC1=C2C=CC=CC2=CC3=CC=CC=C31)OC(=O)Cl,IDLVYLOFCHVDFX-UHFFFAOYSA-N,2,6.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
19917616,Ethylenevinyl acetate,112.13,C6H8O2,"InChI=1S/C6H8O2/c1-5(7)8-6-3-2-4-6/h3H,2,4H2,1H3",CC(=O)OC1=CCC1,VOLSCWDWGMWXGO-UHFFFAOYSA-N,2,0.9,1,1,1,1,NA,1,1,NA,68,68,68,68,NA,68,68,NA,6,6
19927028,Bis-aminoethanethiol,92.17,C2H8N2S,"InChI=1S/C2H8N2S/c1-2(3,4)5/h5H,3-4H2,1H3",CC(N)(N)S,PMHQXRGRBMOZDU-UHFFFAOYSA-N,2,-0.9,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
19937448,Benzoxazinone,149.15,C8H7NO2,"InChI=1S/C8H7NO2/c10-8-5-6-3-1-2-4-7(6)11-9-8/h1-4H,5H2,(H,9,10)",C1C2=CC=CC=C2ONC1=O,HQQTZCPKNZVLFF-UHFFFAOYSA-N,4,1.1,1,NA,NA,2,NA,3,NA,NA,76,NA,NA,152,NA,228,NA,NA,3,6
19960016,Pyrrolocarbazole,204.23,C14H8N2,InChI=1S/C14H8N2/c1-2-4-13-9(3-1)10-5-6-12-11(7-8-15-12)14(10)16-13/h1-8H,C1=CC2=C3C=CC4=NC=CC4=C3N=C2C=C1,QNMMYUBZGLXCCK-UHFFFAOYSA-N,2,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
19964285,2-(Methylamino)chroman,163.22,C10H13NO,"InChI=1S/C10H13NO/c1-11-10-7-6-8-4-2-3-5-9(8)12-10/h2-5,10-11H,6-7H2,1H3",CNC1CCC2=CC=CC=C2O1,CSRUYHPJWRTHKB-UHFFFAOYSA-N,2,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
19966629,Diaminodipropylamine,131.22,C6H17N3,"InChI=1S/C6H17N3/c1-2-4-9-5-3-6(7)8/h6,9H,2-5,7-8H2,1H3",CCCNCCC(N)N,KHURTEAYLZEQHD-UHFFFAOYSA-N,2,-0.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
19977529,Dihydroxyphenylacetaldehyde,152.15,C8H8O3,"InChI=1S/C8H8O3/c9-6-8(10,11)7-4-2-1-3-5-7/h1-6,10-11H",C1=CC=C(C=C1)C(C=O)(O)O,KUZSVETULYBCPD-UHFFFAOYSA-N,2,0,NA,NA,NA,4,NA,2,NA,NA,NA,NA,NA,354,NA,177,NA,NA,2,6
20054823,"2-[(1R,4S,10S,13S,16S,27R,34S)-34-Butan-2-yl-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide",919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1",CCC(C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)C(C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-NUCBJAHASA-N,11,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,118,NA,NA,2,3
20054835,DSSTox_GSID_40651,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16?/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CCC(O3)(OO4)C)OC)C,SXYIRMFQILZOAM-TZJWZIBYSA-N,13,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
20054887,O-6-Amino-6-deoxy-L-glycero-D-galacto-heptopyranosylidene-(1->2-3)-O-beta-D-talopyranosyl-(1->5)-2-deoxy-N(3)-methyl-D-streptamine,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-NZSRVPFOSA-N,10,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
20054919,"(E)-4-[(2S,17S)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27?,36?,37?,38-/m1/s1",CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45C6C[C@@H](C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\\C)/C(=O)O)O)C)C,GEZHEQNLKAOMCA-LVKRKGINSA-N,2,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
20054941,Hygromycin,511.5,C23H29NO12,"InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14+,15-,16-,17-,18-,19+,20+,21-,23+/m0/s1",C/C(=C\\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@H]3[C@H]([C@@H]([C@H]4[C@@H]([C@H]3O)OCO4)O)O,YQYJSBFKSSDGFO-KEHBMHOOSA-N,4,-1.8,1,NA,1,1,NA,2,NA,NA,60,NA,60,60,NA,120,NA,NA,4,5
20054942,Hygromycin b,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-UKKLBUEASA-N,14,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
20055018,"(Z)-5-[(1R,3S)-2,3-Dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-en-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13?,14+,15?/m1/s1",C/C(=C/CC[C@]1(C2C[C@H]3C1(C3C2)C)C)/CO,PDEQKAVEYSOLJX-YHPVVBAKSA-N,10,4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
20055028,"(5S,7R,8R,9S,10S,13R,16S)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16?,17-,18-,19+,20-,21-,22?/m0/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]1[C@@H](CC23)[C@]56C4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-BZWMWSCFSA-N,5,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
20055089,Ethybenztropine,321.5,C22H27NO,"InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21?",CCN1[C@@H]2CC[C@H]1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4,PHTMLLGDZBZXMW-WCRBZPEASA-N,6,4.8,NA,NA,NA,1,2,NA,2,NA,NA,NA,NA,81,162,NA,162,NA,3,5
20055121,CID 20055121,319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9+,10-,11+/m1/s1",C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O)O,CFMYXEVWODSLAX-HUILCFQTSA-N,11,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
20055135,"[(3E,9Z)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14+",CC1C/C=C\\C2C(C(=C)C(C3C2(C(/C=C/C(C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-JIIHXHDGSA-N,11,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
20055424,Bisibutiamine,702.9,C32H46N8O6S2,"InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22-",CC1=NC=C(C(=N1)N)CN(/C(=C(\\SS/C(=C(\\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C(C)C)/CCOC(=O)C(C)C)/C)C=O,CKHJPWQVLKHBIH-ZDSKVHJSSA-N,10,2.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
20055492,"[(3Z,11Z,16Z)-8,14,18-Trihydroxy-19-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate",593.8,C33H55NO8,"InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11-,14-13-,18-15-",CC1C(OC(=O)C(C1O)C)CC(/C=C\\C(C)C(C(C)/C=C(/C)\\CC(C)C(C(C)C(C(C)/C=C\\C=C)OC(=O)N)O)O)O,AADVCYNFEREWOS-GNIPVDTPSA-N,3,5.4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
20055804,Carboxyatractyloside,770.8,C31H46O18S2,"InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1",CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O,AQFATIOBERWBDY-LNQSNDDKSA-N,5,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
20056077,"(4Ar,6R,11cS)-2-methyl-11c-vinyl-1,2,3,4,4a,5,6,11c-octahydro-6,4-(epoxymethano)-3,11b-methanopyrido[4,3-c]carbazole",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12?,14-,16?,17-,19+,20?/m1/s1",CN1C[C@]2([C@@H]3C[C@@H]4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C,VTLYEMHGPMGUOT-PVLJVBAISA-N,4,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
20056308,CID 20056308,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18?,20+,22+,23-,25-/m1/s1",COC1=C(C=CC(=C1)C2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-TZSXPPMOSA-N,5,0.8,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,NA,NA,NA,2,3
20056430,CID 20056430,506.4,C24H16F6N4O2,"InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)",C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N,MIFOMMKAVSCNKQ-UHFFFAOYSA-N,10,6.2,1,NA,NA,1,NA,NA,NA,NA,76,NA,NA,76,NA,NA,NA,NA,2,2
20056604,Amipaque,789.1,C18H22I3N3O8,"InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1",CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)I)N(C)C(=O)C)I,DTZMSDADRKLCQE-RFMXWLSYSA-N,11,-1.9,NA,4,NA,NA,NA,1,NA,NA,NA,267,NA,NA,NA,67,NA,NA,2,5
20056639,CID 20056639,548.7,C30H44O9,"InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18-,19+,20-,21+,22-,24-,25-,26+,27-,28-,29-,30+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O,PMTSPAGBAFCORP-OMBHJEGLSA-N,4,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
20056727,CID 20056727,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24+,28+,31+,35+,37+,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@@H]6C[C@@H]\\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-ZONBIMMXSA-N,2,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
20056785,D-Glycero-D-guloheptonic acid,226.18,C7H14O8,"InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2?,3-,4-,5+,6-/m1/s1",C(C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O)O,KWMLJOLKUYYJFJ-DIHCEYMBSA-N,3,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
20056814,"[(1R,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32+,33+,34+,37-,38+,39-,40-/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-URAFZKBNSA-N,7,12.1,4,1,NA,2,NA,10,1,NA,271,68,NA,135,NA,677,68,NA,5,18
20057005,Phycoerythrobilin,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7+,25-14-,29-15-/t19-,26-/m1/s1",C/C=C/1\\[C@H](C(=O)N=C1/C=C\\2/C(=C(/C(=C/C3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,GLWKVDXAQHCAIO-KPQTXCEPSA-N,4,2.3,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
20058928,Dibenzothiadiazepine,212.27,C12H8N2S,InChI=1S/C12H8N2S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)15-14-13-11/h1-8H,C1=CC=C2C(=C1)C3=CC=CC=C3SN=N2,ZPYHHTPDSNEABB-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,2,NA,NA,90,NA,NA,NA,NA,179,NA,NA,2,3
20059462,CID 20059462,339.5,C20H37NO3,"InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3",CCN(CC)CC(C)OC(=O)C1CCCCC1(C2CCCCC2)O,XPYLKZZOBVLVHB-UHFFFAOYSA-N,7,4.8,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
20066686,Dihydroxanthene,184.23,C13H12O,"InChI=1S/C13H12O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1,3-5,7-8H,2,6,9H2",C1CC2=C(C=C1)OC3=CC=CC=C3C2,YHIABRIDBIGEOW-UHFFFAOYSA-N,2,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
20100130,Nitrile,257.31,C14H11NO2S,"InChI=1S/C14H11NO2S/c1-18(16,17)13-8-6-11(7-9-13)14-5-3-2-4-12(14)10-15/h2-9H,1H3",CS(=O)(=O)C1=CC=C(C=C1)C2=CC=CC=C2C#N,KSPDVCYGMNBRKB-UHFFFAOYSA-N,4,2.5,12,NA,NA,5,NA,6,NA,NA,718,NA,NA,299,NA,359,NA,NA,3,23
20105830,"Coartem, 63968-64-9",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13-,14?,15-/m1/s1",C[C@@H]1CCC2[C@H](C(=O)O[C@H]3[C@@]24C1CCC(O3)(OO4)C)C,BLUAFEHZUWYNDE-BHQSRUDESA-N,7,2.8,16,5,1,2,NA,17,NA,NA,723,226,45,90,NA,768,NA,NA,5,41
20111961,Methylenedioxypyrovalerone,275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3",CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3,SYHGEUNFJIGTRX-UHFFFAOYSA-N,11,3.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,196,NA,NA,1,3
20160877,Triphenyl tetrazolium,301.4,C19H17N4,InChI=1S/C19H16N4/c1-4-10-17(11-5-1)21-16-20-22(18-12-6-2-7-13-18)23(21)19-14-8-3-9-15-19/h1-16H/p+1,C1=CC=C(C=C1)N2NC=[N+](N2C3=CC=CC=C3)C4=CC=CC=C4,ISOVWEWRUVBJME-UHFFFAOYSA-O,2,7.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
20202754,"2,3-Dihydro-1,5-benzothiazepine",163.24,C9H9NS,"InChI=1S/C9H9NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-2,4-6H,3,7H2",C1CSC2=CC=CC=C2N=C1,OLEGUVZMYFIHMO-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
20226228,Dibutylhydroxy toluene,220.35,C15H24O,"InChI=1S/C15H24O/c1-4-6-8-13-11-10-12(3)15(16)14(13)9-7-5-2/h10-11,16H,4-9H2,1-3H3",CCCCC1=C(C(=C(C=C1)C)O)CCCC,SPSPIUSUWPLVKD-UHFFFAOYSA-N,2,5.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
20238530,Oxadiazine,84.08,C3H4N2O,"InChI=1S/C3H4N2O/c1-2-4-5-6-3-1/h1-3,5H",C1=CONN=C1,QMEQBOSUJUOXMX-UHFFFAOYSA-N,2,0.3,3,NA,NA,NA,NA,NA,NA,NA,238,NA,NA,NA,NA,NA,NA,NA,1,3
20263454,"4,5-Diphenylpyridazin-3(2H)-one",248.28,C16H12N2O,"InChI=1S/C16H12N2O/c19-16-15(13-9-5-2-6-10-13)14(11-17-18-16)12-7-3-1-4-8-12/h1-11H,(H,18,19)",C1=CC=C(C=C1)C2=C(C(=O)NN=C2)C3=CC=CC=C3,FHDAQQSVIKNISU-UHFFFAOYSA-N,3,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
20289271,"5,6,7,8-Tetrahydro[1,2,4]triazolo[4,3-a]pyridine",123.16,C6H9N3,"InChI=1S/C6H9N3/c1-2-4-9-5-7-8-6(9)3-1/h5H,1-4H2",C1CCN2C=NN=C2C1,MKOIWLVTFRQTJW-UHFFFAOYSA-N,5,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
20297539,"5-(Trifluoromethyl)-1,2,4-oxadiazole",138.05,C3HF3N2O,"InChI=1S/C3HF3N2O/c4-3(5,6)2-7-1-8-9-2/h1H",C1=NOC(=N1)C(F)(F)F,XDOXQQBUPUADQB-UHFFFAOYSA-N,2,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
20307232,"1,5-Benzothiazepine",161.23,C9H7NS,InChI=1S/C9H7NS/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H,C1=CC=C2C(=C1)N=CC=CS2,KJFRSZASZNLCDF-UHFFFAOYSA-N,5,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
20351335,"2-Ethyl-3,4-dihydroxybenzoic acid",182.17,C9H10O4,"InChI=1S/C9H10O4/c1-2-5-6(9(12)13)3-4-7(10)8(5)11/h3-4,10-11H,2H2,1H3,(H,12,13)",CCC1=C(C=CC(=C1O)O)C(=O)O,ABQJOURBCUNWOD-UHFFFAOYSA-N,2,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
20380706,"2,5-Dihydro-1H-1,3,5-triazin-6-one",99.09,C3H5N3O,"InChI=1S/C3H5N3O/c7-3-5-1-4-2-6-3/h1H,2H2,(H2,4,5,6,7)",C1NC(=O)NC=N1,DQJASXZUTVHANO-UHFFFAOYSA-N,2,-1.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
20403112,1-Azanylideneurea,73.054,CH3N3O,"InChI=1S/CH3N3O/c2-1(5)4-3/h3H,(H2,2,5)",C(=O)(N)N=N,ZWXVRALXNQWMEN-UHFFFAOYSA-N,2,0.2,2,NA,NA,NA,NA,2,NA,NA,141,NA,NA,NA,NA,141,NA,NA,2,4
20455010,Pro-Gly-Pro,269.3,C12H19N3O4,"InChI=1S/C12H19N3O4/c16-10(15-6-2-4-9(15)12(18)19)7-14-11(17)8-3-1-5-13-8/h8-9,13H,1-7H2,(H,14,17)(H,18,19)",C1CC(NC1)C(=O)NCC(=O)N2CCCC2C(=O)O,BRPMXFSTKXXNHF-UHFFFAOYSA-N,3,-3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
20486748,"1,2,3-Oxadiazol-5-amine",85.07,C2H3N3O,"InChI=1S/C2H3N3O/c3-2-1-4-5-6-2/h1H,3H2",C1=C(ON=N1)N,GSKDBLIBBOYOFU-UHFFFAOYSA-N,4,-0.5,1,NA,NA,2,NA,4,1,NA,74,NA,NA,148,NA,296,74,NA,4,8
20510163,5-Oxazolidinone,87.08,C3H5NO2,"InChI=1S/C3H5NO2/c5-3-1-4-2-6-3/h4H,1-2H2",C1C(=O)OCN1,GCSBYWTVHSKTNC-UHFFFAOYSA-N,4,-0.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
20533865,"Pyrazolo[1,5-c]quinazoline",169.18,C10H7N3,InChI=1S/C10H7N3/c1-2-4-9-8(3-1)10-5-6-12-13(10)7-11-9/h1-7H,C1=CC=C2C(=C1)C3=CC=NN3C=N2,ONCMJWSDNCJMLL-UHFFFAOYSA-N,4,1.8,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
20581451,"4,5,6,7-Tetrahydroisoxazolo[5,4-c]pyridine",124.14,C6H8N2O,"InChI=1S/C6H8N2O/c1-2-7-4-6-5(1)3-8-9-6/h3,7H,1-2,4H2",C1CNCC2=C1C=NO2,BFFIACPYUHJBDJ-UHFFFAOYSA-N,2,-0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
20591219,2-[(Azidoacetyl)amino]-2-deoxy-D-mannose,262.22,C8H14N4O6,"InChI=1S/C8H14N4O6/c9-12-10-1-4(14)11-5-7(16)6(15)3(2-13)18-8(5)17/h3,5-8,13,15-17H,1-2H2,(H,11,14)",C(C1C(C(C(C(O1)O)NC(=O)CN=[N+]=[N-])O)O)O,AFNOHTDETQTADW-UHFFFAOYSA-N,4,-0.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
20624068,Methyl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate,470.6,C28H30N4O3,"InChI=1S/C28H30N4O3/c1-18(2)13-26(28(34)35-3)32-27(33)24-12-11-20(30-16-21-15-29-17-31-21)14-25(24)23-10-6-8-19-7-4-5-9-22(19)23/h4-12,14-15,17-18,26,30H,13,16H2,1-3H3,(H,29,31)(H,32,33)",CC(C)CC(C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43,TUQRZGWNDBXSNP-UHFFFAOYSA-N,4,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
20625554,5-Bromo-2-[4-(dimethylamino)phenyl]benzofuran,316.19,C16H14BrNO,"InChI=1S/C16H14BrNO/c1-18(2)14-6-3-11(4-7-14)16-10-12-9-13(17)5-8-15(12)19-16/h3-10H,1-2H3",CN(C)C1=CC=C(C=C1)C2=CC3=C(O2)C=CC(=C3)Br,KDEAIQIMZNSYPJ-UHFFFAOYSA-N,2,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
20640225,2-Aminobicyclo[2.2.1]heptane-1-carboxylic acid,155.19,C8H13NO2,"InChI=1S/C8H13NO2/c9-6-3-5-1-2-8(6,4-5)7(10)11/h5-6H,1-4,9H2,(H,10,11)",C1CC2(CC1CC2N)C(=O)O,WBXOONOXOHMGQW-UHFFFAOYSA-N,3,-1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
20686611,"2-[(E)-3-[5,6-Dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium",636.4,C34H28Cl4N3O,"InChI=1S/C34H28Cl4N3O/c1-39-29-5-2-3-6-32(29)42-34(39)8-4-7-33-40(21-25-13-9-23(19-35)10-14-25)30-17-27(37)28(38)18-31(30)41(33)22-26-15-11-24(20-36)12-16-26/h2-18H,19-22H2,1H3/q+1",C[N+]1=C(OC2=CC=CC=C21)/C=C/C=C3N(C4=CC(=C(C=C4N3CC5=CC=C(C=C5)CCl)Cl)Cl)CC6=CC=C(C=C6)CCl,GRSZUBMAIXOGKW-UHFFFAOYSA-N,0,9.7,4,NA,NA,5,NA,5,1,NA,277,NA,NA,346,NA,346,69,NA,4,15
20719176,epsilon-Polylysine,158.24,C8H18N2O,"InChI=1S/C8H18N2O/c1-3-4-5-6-7(9)8(11)10-2/h7H,3-6,9H2,1-2H3,(H,10,11)",CCCCCC(C(=O)NC)N,YLBHPLDJISPYOJ-UHFFFAOYSA-N,4,1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
20740795,"N,N-Dimethyl-4-(pyridin-2-ylmethylideneamino)aniline",225.29,C14H15N3,"InChI=1S/C14H15N3/c1-17(2)14-8-6-12(7-9-14)16-11-13-5-3-4-10-15-13/h3-11H,1-2H3",CN(C)C1=CC=C(C=C1)N=CC2=CC=CC=N2,XTAGJQJYUJKGGC-UHFFFAOYSA-N,7,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
20761503,Telapristone,463.6,C29H37NO4,"InChI=1S/C29H37NO4/c1-28-16-24(18-5-8-20(9-6-18)30(2)3)27-22-12-10-21(31)15-19(22)7-11-23(27)25(28)13-14-29(28,33)26(32)17-34-4/h5-6,8-9,15,23-25,33H,7,10-14,16-17H2,1-4H3/t23-,24+,25-,28-,29-/m0/s1",C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(C(=O)COC)O)C5=CC=C(C=C5)N(C)C,BHERMCLNVOVDPU-DQFOBABISA-N,5,2.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
20764060,Stannous fluoborate,167.2,C9H13NO2,"InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4-5,8H,1,3,6,10H2,(H,11,12)/t8-/m0/s1",C1CC=C(C=C1)C[C@@H](C(=O)O)N,LCALOJSQZMSPHJ-QMMMGPOBSA-N,2,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
20764337,"[(1R,2R,5R)-2-[2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl] methanol",414.6,C27H42O3,"InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3",CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC,CFMRIVODIXTERW-UHFFFAOYSA-N,6,7.4,1,NA,1,4,1,4,1,NA,76,NA,76,305,76,305,76,NA,6,12
20770475,Aminoiminopropene,70.09,C3H6N2,"InChI=1S/C3H6N2/c1-2-3-5-4/h2-4H,1H3",CC=CN=N,QJTFVKKOGDCWMI-UHFFFAOYSA-N,2,1.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
20778715,5-Hydroxy-methylcytosine,141.13,C5H7N3O2,"InChI=1S/C5H7N3O2/c1-8-2-3(9)4(6)7-5(8)10/h2,9H,1H3,(H2,6,7,10)",CN1C=C(C(=NC1=O)N)O,KHJMGTNWGFHSJU-UHFFFAOYSA-N,2,-1.3,1,1,NA,1,NA,1,NA,NA,77,77,NA,77,NA,77,NA,NA,4,4
20830960,"(1S,15R,19Z,20S)-19-Ethylidene-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-16-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-2-12-11-24-20(23)16-10-22-8-7-14-13-5-3-4-6-17(13)21-19(14)18(22)9-15(12)16/h2-6,15-16,18,21H,7-11H2,1H3/b12-2+/t15-,16+,18+/m1/s1",C/C=C/1\\COC(=O)[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4,FTHVOOVSVCXYKH-BMFYBJJMSA-N,1,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
20833183,"N-[(4R,4As,7aR,12bR)-9-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]-2-sulfanylacetamide",374.5,C19H22N2O4S,"InChI=1S/C19H22N2O4S/c1-21-7-6-18-15-10-2-3-11(22)16(15)25-17(18)12(23)4-5-19(18,13(21)8-10)20-14(24)9-26/h2-3,13,17,22,26H,4-9H2,1H3,(H,20,24)/t13-,17+,18+,19-/m1/s1",CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)NC(=O)CS,IFWCCHXFUMLVAF-WEZQJLTASA-N,7,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
20834230,Z-Ala-Arg-Arg-MNA,690.8,C34H46N10O6,"InChI=1S/C34H46N10O6/c1-21(41-34(48)50-20-22-10-4-3-5-11-22)29(45)43-27(15-9-17-40-33(37)38)31(47)44-26(14-8-16-39-32(35)36)30(46)42-24-18-23-12-6-7-13-25(23)28(19-24)49-2/h3-7,10-13,18-19,21,26-27H,8-9,14-17,20H2,1-2H3,(H,41,48)(H,42,46)(H,43,45)(H,44,47)(H4,35,36,39)(H4,37,38,40)/t21-,26-,27-/m0/s1",C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)OCC3=CC=CC=C3,FDRPHVPMXLXYNU-PUUVEUEGSA-N,2,1.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
20837867,Miltiradiene,272.5,C20H32,"InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1",CC(C)C1=CCC2=C(C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C,BGVUIJDZTQIJIO-AZUAARDMSA-N,6,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
20838787,1-Oleyl-2-acetyl-glycerol,384.6,C23H44O4,"InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h10-11,23-24H,3-9,12-21H2,1-2H3/b11-10-",CCCCCCCC/C=C\\CCCCCCCCOCC(CO)OC(=O)C,CUAMENOHJPFQQA-KHPPLWFESA-N,2,7.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
20839100,Phosphomannose,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3(9)5(10)6(11)4(2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@@H](C=O)OP(=O)(O)O)O)O)O)O,GBXZONVFWYCRPT-KVTDHHQDSA-N,2,-4.5,1,NA,NA,1,NA,1,NA,NA,69,NA,NA,69,NA,69,NA,NA,3,3
20839798,"Methyl (1S,2S,16Z)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate",354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3+/t17-,21-/m0/s1",C/C=C/1\\CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC,MBXJCHZRHROMQA-ITKISHOESA-N,3,1.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
20841830,gamma-L-Glutamylputrescine,217.27,C9H19N3O3,"InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1",C(CCNC(=O)CC[C@@H](C(=O)O)N)CN,WKGTVHGVLRCTCF-ZETCQYMHSA-N,7,-4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
20842522,"(4S,6Z,10Z)-15-Chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione",350.8,C18H19ClO5,"InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3/b5-3-,8-6-/t11-/m0/s1",C[C@H]1C/C=C\\CC/C=C\\C(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1,FJVQHTGEXYKKBS-ZPLZJPCRSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
20845972,Pregn-5-en-20-on-3b-yl sulfurate,396.5,C21H32O5S,"InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/t15?,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OS(=O)(=O)O)C)C,DIJBBUIOWGGQOP-OZIWPBGVSA-N,6,3.8,12,3,NA,NA,NA,9,NA,NA,766,191,NA,NA,NA,574,NA,NA,3,24
20865255,"N-{3-[Benzyl(methyl)amino]propyl}-1,5-dimethyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]quinoline-2-carboxamide",416.5,C25H28N4O2,"InChI=1S/C25H28N4O2/c1-27(17-18-10-5-4-6-11-18)15-9-14-26-24(30)22-16-20-23(28(22)2)19-12-7-8-13-21(19)29(3)25(20)31/h4-8,10-13,16H,9,14-15,17H2,1-3H3,(H,26,30)",CN1C2=CC=CC=C2C3=C(C1=O)C=C(N3C)C(=O)NCCCN(C)CC4=CC=CC=C4,OHOYRZUOLABBDS-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
20916937,"4-[5-Methyl-4-[(4-methylphenyl)sulfonylmethyl]-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide",461.5,C25H23N3O4S,"InChI=1S/C25H23N3O4S/c1-17-5-11-22(12-6-17)33(30,31)16-23-18(2)32-25(28-23)21-9-7-20(8-10-21)24(29)27-15-19-4-3-13-26-14-19/h3-14H,15-16H2,1-2H3,(H,27,29)",CC1=CC=C(C=C1)S(=O)(=O)CC2=C(OC(=N2)C3=CC=C(C=C3)C(=O)NCC4=CN=CC=C4)C,DLFCEZOMHBPDGI-UHFFFAOYSA-N,8,3.2,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
21032385,N-Methyl lansoprazole,383.4,C17H16F3N3O2S,"InChI=1S/C17H16F3N3O2S/c1-11-13(21-8-7-15(11)25-10-17(18,19)20)9-26(24)16-22-12-5-3-4-6-14(12)23(16)2/h3-8H,9-10H2,1-2H3",CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2C)OCC(F)(F)F,OSFITLUTZVXDRB-UHFFFAOYSA-N,2,2.9,2,1,NA,NA,NA,2,NA,NA,186,93,NA,NA,NA,186,NA,NA,3,5
21071390,Idalopirdine,398.4,C20H19F5N2O,"InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2",C1=CC(=CC(=C1)OCC(C(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F,YBAWYTYNMZWMMJ-UHFFFAOYSA-N,11,5,23,6,NA,3,NA,4,NA,NA,1816,474,NA,237,NA,316,NA,NA,4,36
21080074,Ethyl octylphosphonofluoridate,224.25,C10H22FO2P,"InChI=1S/C10H22FO2P/c1-3-5-6-7-8-9-10-14(11,12)13-4-2/h3-10H2,1-2H3",CCCCCCCCP(=O)(OCC)F,QXGGCRMRWONSSB-UHFFFAOYSA-N,5,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
21083976,"1H-Pyrazolo[4,3-d]pyrimidine",120.11,C5H4N4,"InChI=1S/C5H4N4/c1-5-4(2-8-9-5)7-3-6-1/h1-3H,(H,8,9)",C1=C2C(=NC=N1)C=NN2,APXRHPDHORGIEB-UHFFFAOYSA-N,4,-0.1,6,NA,NA,NA,NA,5,NA,NA,403,NA,NA,NA,NA,336,NA,NA,2,11
21115540,Phosphoribose,230.11,C5H11O8P,"InChI=1S/C5H11O8P/c6-1-3(8)5(9)4(2-7)13-14(10,11)12/h2-6,8-9H,1H2,(H2,10,11,12)/t3-,4+,5-/m1/s1",C([C@H]([C@H]([C@H](C=O)OP(=O)(O)O)O)O)O,DILVWDXOASDRPN-MROZADKFSA-N,2,-3.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
21117981,"[(1R,2S,6R,10S,11R,13S,15R)-1,6-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate",466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3/t17-,20+,21-,23-,26-,27+,28-/m1/s1",C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)CC5=CC=CC=C5,JAMGGIDPOXFRAM-XASYBOBESA-N,3,2.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
21119303,Sulfocysteine,201.2,C3H7NO5S2,"InChI=1S/C3H7NO5S2/c5-3(6)2(1-10)4-11(7,8)9/h2,4,10H,1H2,(H,5,6)(H,7,8,9)/t2-/m0/s1",C([C@@H](C(=O)O)NS(=O)(=O)O)S,TZHBAZVSQWVUOB-REOHCLBHSA-N,2,-1.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
21120609,5'-Deoxy-5'-phosphonomethyladenosine phosphate,425.23,C11H17N5O9P2,"InChI=1S/C11H17N5O9P2/c12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(24-11)1-2-26(19,20)25-27(21,22)23/h3-5,7-8,11,17-18H,1-2H2,(H,19,20)(H2,12,13,14)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CCP(=O)(O)OP(=O)(O)O)O)O)N,FANAVXXBPKVMFK-IOSLPCCCSA-N,4,-3.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,164,NA,NA,2,3
21121326,Pam3CSK4,1510.2,C81H156N10O13S,"InChI=1S/C81H156N10O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102)",CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)O,OEDPHAKKZGDBEV-UHFFFAOYSA-N,4,16.1,5,1,NA,1,NA,5,NA,1,303,61,NA,61,NA,303,NA,61,5,13
21122715,"Androsta-1,4-diene-3,17-dione, 12-hydroxy-, (12beta)-",300.4,C19H24O3,"InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(21)19(14,2)17(22)10-15(13)18/h7-9,13-15,17,22H,3-6,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1",C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@H]3CCC4=O)C)O,ZHWCPUFUYVTHSO-KCZNZURUSA-N,4,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21123851,"Methyl (9R,18R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-18-carboxylate",338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18-,19?,20+,21?/m0/s1",COC(=O)[C@@H]1CC23CCCN4[C@@H]2[C@@]5(C1(CC3)NC6=CC=CC=C65)CC4,IYLRRIUNGGQRTN-WYAINXOJSA-N,4,2.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
21123938,"(4Ar,5aS,6R,8aS,13aS,15aS,15bR)-10,11-dimethoxy-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one",410.5,C23H26N2O5,"InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25+/m0/s1",COC1=C(C=C2C(=C1)[C@]34CC[N@@+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)[O-])OC,HHHQMKWPZAYIAE-WAIXHZNCSA-N,6,0.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
21123947,CID 21123947,427.6,C27H41NO3,"InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22?,24?,25-,26+,27-/m0/s1",C[C@H]1CC2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1,KYELXPJVGNZIGC-DABBFKJUSA-N,3,2.7,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,2,2
21124312,Monoisoamyl dimercaptosuccinic acid,252.4,C9H16O4S2,"InChI=1S/C9H16O4S2/c1-5(2)3-4-9(15,8(12)13)6(14)7(10)11/h5-6,14-15H,3-4H2,1-2H3,(H,10,11)(H,12,13)",CC(C)CCC(C(C(=O)O)S)(C(=O)O)S,BTJRPTYAXVXIIU-UHFFFAOYSA-N,2,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
21124703,Tauro-beta-muricholic acid,515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,XSOLDPYUICCHJX-UZUDEGBHSA-N,5,2.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
21126137,Carboxy-methylcysteine,179.2,C5H9NO4S,"InChI=1S/C5H9NO4S/c1-6(5(9)10)3(2-11)4(7)8/h3,11H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1",CN([C@@H](CS)C(=O)O)C(=O)O,JJVXHDTWVIPRBZ-VKHMYHEASA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
21126371,cis-4-(3-Phosphonoprop-1-yl)piperidine-2-carboxylic acid,251.22,C9H18NO5P,"InChI=1S/C9H18NO5P/c11-9(12)8-6-7(3-4-10-8)2-1-5-16(13,14)15/h7-8,10H,1-6H2,(H,11,12)(H2,13,14,15)/t7-,8+/m1/s1",C1CN[C@@H](C[C@@H]1CCCP(=O)(O)O)C(=O)O,ABIFUJNCKIMWRZ-SFYZADRCSA-N,7,-3.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
21139953,Allopregnan-3alpha-ol-20-one,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15-,16-,17+,18-,19-,20-,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C,AURFZBICLPNKBZ-JITSNLRCSA-N,7,4.9,60,8,NA,14,NA,68,1,NA,3305,441,NA,771,NA,3746,55,NA,5,151
21145059,Aldehydo-D-glucose 3-phosphate,260.14,C6H13O9P,"InChI=1S/C6H13O9P/c7-1-3(9)5(11)6(4(10)2-8)15-16(12,13)14/h2-7,9-11H,1H2,(H2,12,13,14)/t3-,4+,5-,6-/m1/s1",C([C@H]([C@H]([C@@H]([C@H](C=O)O)OP(=O)(O)O)O)O)O,SYHNZXHNEJUCJR-JGWLITMVSA-N,4,-4.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
21146795,"Theaflavin-3,3'-digallate",868.7,C43H32O20,"InChI=1S/C43H32O20/c44-17-7-23(46)21-12-29(52)39(60-32(21)9-17)14-1-19-20(40-30(53)13-22-24(47)8-18(45)10-33(22)61-40)11-31(54)41(63-43(59)16-4-27(50)37(56)28(51)5-16)35(19)38(57)34(6-14)62-42(58)15-2-25(48)36(55)26(49)3-15/h1-11,29-30,39-40,44-56H,12-13H2/t29-,30-,39-,40-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C(=O)C(=C3)OC(=O)C8=CC(=C(C(=C8)O)O)O)O,FJYGFTHLNNSVPY-BBXLVSEPSA-N,5,3.2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
21152482,3beta-Phenyltropane,201.31,C14H19N,"InChI=1S/C14H19N/c1-15-13-7-8-14(15)10-12(9-13)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12?,13-,14+",CN1[C@@H]2CC[C@H]1CC(C2)C3=CC=CC=C3,VGZDEVKDDGMADS-AGUYFDCRSA-N,2,3.1,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
21154929,"7-(2-Aminoethyl)-5-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-3-carboxylic acid",254.31,C11H14N2O3S,"InChI=1S/C11H14N2O3S/c12-2-1-6-3-8(14)10-9(4-6)17-5-7(13-10)11(15)16/h3-4,7,13-14H,1-2,5,12H2,(H,15,16)",C1C(NC2=C(C=C(C=C2S1)CCN)O)C(=O)O,HZALHIJVRHAZKE-UHFFFAOYSA-N,4,-1.5,NA,NA,NA,9,NA,NA,5,NA,NA,NA,NA,774,NA,NA,430,NA,2,14
21158511,"9,12-Octadecadienoic acid, 2-hydroxy-, (9Z,12Z)-",296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h6-7,9-10,17,19H,2-5,8,11-16H2,1H3,(H,20,21)/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCC(C(=O)O)O,AFDSETGKYZMEEA-HZJYTTRNSA-N,6,5.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
21158560,Alcuronium,666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1",C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\\CO)/C1)CC2,MUQUYTSLDVKIOF-CHJKCJHBSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
21159022,"(2Z,6Z)-3,7,11,11-Tetramethylbicyclo[8.1.0]undeca-2,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10-",C/C/1=C/CC/C(=C\\C2C(C2(C)C)CC1)/C,VPDZRSSKICPUEY-SUYBHAEQSA-N,4,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
21159160,CID 21159160,578.5,C27H30O14,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,PUPKKEQDLNREIM-SLVXTXDOSA-N,3,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
21159178,Strictamine,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)16(22)10-13(12)17(20)19(23)24-2/h3-7,13,16-17H,8-11H2,1-2H3/b12-3-/t13-,16-,17?,20-/m0/s1",C/C=C\\1/CN2CC[C@]34C([C@H]1C[C@H]2C3=NC5=CC=CC=C45)C(=O)OC,LITYYRLWHAQJQS-ZYJJEPLOSA-N,4,1.8,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
21159502,"(3Z,5Z,11Z,13E)-16-[4-(2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl)-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13-,21-16-,29-17-",CC1C/C(=C\\C=C\\C(C(OC(=O)/C(=C/C(=C\\C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-GZNQHYONSA-N,5,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
21162498,Phenoxy thiophene,176.24,C10H8OS,InChI=1S/C10H8OS/c1-2-5-9(6-3-1)11-10-7-4-8-12-10/h1-8H,C1=CC=C(C=C1)OC2=CC=CS2,QJBHXEUCZKPVEY-UHFFFAOYSA-N,2,3.5,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
21176124,"(1R,9S,10R)-17-Azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene",227.34,C16H21N,"InChI=1S/C16H21N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,5-6,14-15,17H,3-4,7-11H2/t14-,15-,16-/m0/s1",C1CC[C@@]23CCN[C@H]([C@@H]2C1)CC4=CC=CC=C34,INAXVFBXDYWQFN-JYJNAYRXSA-N,3,3,1,NA,NA,5,NA,5,NA,NA,70,NA,NA,352,NA,352,NA,NA,3,11
21176126,"8-Chloro-1,2,3,4,10,10aalpha-hexahydro-2-methyl-4aalpha,10alpha-(iminoethano)-4aH-[1]benzopyrano[3,2-c]pyridin-12-one",292.76,C15H17ClN2O2,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12-,15+/m1/s1",CN1CC[C@]23[C@H](C1)[C@H](CC(=O)N2)C4=C(O3)C=CC(=C4)Cl,MJRPHRMGEKCADU-HCKVZZMMSA-N,3,1.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
21226014,2-Benzofuranol,134.13,C8H6O2,"InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,9H",C1=CC=C2C(=C1)C=C(O2)O,YHAROSAFXOQKCZ-UHFFFAOYSA-N,4,2.5,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
21226244,Diisopropylflurophosphate,200.15,C6H14FO4P,"InChI=1S/C6H14FO4P/c1-5(2)9-12(8,11-7)10-6(3)4/h5-6H,1-4H3",CC(C)OP(=O)(OC(C)C)OF,PSYZHANPYCFLNA-UHFFFAOYSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
21252309,Cholic acid glucuronide,584.7,C30H48O11,"InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C,RBLDVEUUCHVWMW-SXYQVCRBSA-N,7,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
21252340,"1H-Pyrrolo[3,2-c]quinoline",168.19,C11H8N2,"InChI=1S/C11H8N2/c1-2-4-10-9(3-1)11-8(7-13-10)5-6-12-11/h1-7,12H",C1=CC=C2C(=C1)C3=C(C=CN3)C=N2,VNDWOJHEQHSSJU-UHFFFAOYSA-N,3,2.3,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
21256607,2-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid,188.18,C7H12N2O4,"InChI=1S/C7H12N2O4/c1-4-5(2-3-6(10)11)7(12)9(8)13-4/h7,12H,2-3,8H2,1H3,(H,10,11)",CC1=C(C(N(O1)N)O)CCC(=O)O,JSFLFNPZGIDUBV-UHFFFAOYSA-N,2,-3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
21284689,Nitrobenzoxadiazole,165.11,C6H3N3O3,InChI=1S/C6H3N3O3/c10-9(11)4-2-1-3-5-6(4)7-8-12-5/h1-3H,C1=CC(=C2C(=C1)ON=N2)[N+](=O)[O-],UWAUSMGZOHPBJJ-UHFFFAOYSA-N,2,1.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
21293273,"4,5-Dimethyl-2-[3-(3-phenyl-2H-tetrazol-3-ium-5-yl)phenyl]-1,3-thiazole",334.4,C18H16N5S,"InChI=1S/C18H15N5S/c1-12-13(2)24-18(19-12)15-8-6-7-14(11-15)17-20-22-23(21-17)16-9-4-3-5-10-16/h3-11H,1-2H3/p+1",CC1=C(SC(=N1)C2=CC=CC(=C2)C3=NN[N+](=N3)C4=CC=CC=C4)C,ZQKNACKIVUHFBK-UHFFFAOYSA-O,2,5.6,9,NA,NA,8,NA,21,2,NA,498,NA,NA,442,NA,1161,111,NA,4,40
21295150,Carboxycytosine,155.11,C5H5N3O3,"InChI=1S/C5H5N3O3/c6-3-1-2-8(5(10)11)4(9)7-3/h1-2H,(H,10,11)(H2,6,7,9)",C1=CN(C(=O)N=C1N)C(=O)O,GMEZRZGSZNSSTQ-UHFFFAOYSA-N,2,-0.7,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
21302490,Lumateperone,393.5,C24H28FN3O,"InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1",CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F,HOIIHACBCFLJET-SFTDATJTSA-N,9,3.8,5,9,NA,1,NA,3,1,NA,384,691,NA,77,NA,230,77,NA,5,19
21352170,"4-Methyl-1,3-thiazolidine",103.19,C4H9NS,"InChI=1S/C4H9NS/c1-4-2-6-3-5-4/h4-5H,2-3H2,1H3",CC1CSCN1,SUGYCWJDMKSOPH-UHFFFAOYSA-N,3,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
21408106,1-[2-(1H-Imidazole-4-yl)ethyl]hydrazine,126.16,C5H10N4,"InChI=1S/C5H10N4/c6-9-2-1-5-3-7-4-8-5/h3-4,9H,1-2,6H2,(H,7,8)",C1=C(NC=N1)CCNN,VAILBIYRRISJBD-UHFFFAOYSA-N,2,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
21419483,(2E)-2-(4-Chlorobenzylidene)-N'-[(E)-(4-chlorophenyl)methylidene]hydrazinecarboximidohydrazide,334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+",C1=CC(=CC=C1/C=N/N/C(=N\\N=C\\C2=CC=C(C=C2)Cl)/N)Cl,MOOFYEJFXBSZGE-LQGKIZFRSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
21458245,"1-Methyl-4-phenyl-1,2,3,6-tetrahydropyrimidine",174.24,C11H14N2,"InChI=1S/C11H14N2/c1-13-8-7-11(12-9-13)10-5-3-2-4-6-10/h2-7,12H,8-9H2,1H3",CN1CC=C(NC1)C2=CC=CC=C2,UGDCGMGDLWXMSA-UHFFFAOYSA-N,2,2.1,NA,NA,NA,6,NA,3,1,NA,NA,NA,NA,531,NA,266,89,NA,3,10
21504029,"3-Methoxybenzene-1,2,4-triol",156.14,C7H8O4,"InChI=1S/C7H8O4/c1-11-7-5(9)3-2-4(8)6(7)10/h2-3,8-10H,1H3",COC1=C(C=CC(=C1O)O)O,LCXAJJWIXHWXKY-UHFFFAOYSA-N,2,0.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
21558952,"Pyrido[3,2-d]pyrimidin-2(1H)-one",147.13,C7H5N3O,"InChI=1S/C7H5N3O/c11-7-9-4-6-5(10-7)2-1-3-8-6/h1-4H,(H,9,10,11)",C1=CC2=C(C=NC(=O)N2)N=C1,IAAQUOVTPAMQCR-UHFFFAOYSA-N,3,0,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
21560210,"2H-1,4-Oxazine",83.09,C4H5NO,"InChI=1S/C4H5NO/c1-3-6-4-2-5-1/h1-3H,4H2",C1C=NC=CO1,YHWMFDLNZGIJSD-UHFFFAOYSA-N,4,-0.3,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
21563695,Coumarinyloxadiazole,214.18,C11H6N2O3,InChI=1S/C11H6N2O3/c14-11-8(9-6-15-13-12-9)5-7-3-1-2-4-10(7)16-11/h1-6H,C1=CC=C2C(=C1)C=C(C(=O)O2)C3=CON=N3,WVVOWDGOTOYICQ-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21563790,"3-(3,4-Dihydroxyphenyl)-2-methylpropanoic acid",196.2,C10H12O4,"InChI=1S/C10H12O4/c1-6(10(13)14)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4H2,1H3,(H,13,14)",CC(CC1=CC(=C(C=C1)O)O)C(=O)O,GIIOASILGOFVPI-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
21574476,"8,9-Dihydroxy-1,5,6,10B-tetrahydropyrrolo[2,1-A]isoquinolin-3(2H)-one",219.24,C12H13NO3,"InChI=1S/C12H13NO3/c14-10-5-7-3-4-13-9(1-2-12(13)16)8(7)6-11(10)15/h5-6,9,14-15H,1-4H2",C1CC(=O)N2C1C3=CC(=C(C=C3CC2)O)O,LJIDRFNRDLYHNC-UHFFFAOYSA-N,4,0.6,NA,1,NA,1,NA,NA,NA,NA,NA,89,NA,89,NA,NA,NA,NA,2,2
21574483,27-Hydroxywithanone,486.6,C28H38O7,"InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)CO,XOKCBESGXYESDY-LGZUTLPBSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21575185,Angustifolin,376.4,C21H28O6,"InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1",C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O,OCIBRRBOOBNKJY-CQVBDWECSA-N,4,1.9,1,1,NA,NA,NA,1,NA,NA,81,81,NA,NA,NA,81,NA,NA,3,3
21575367,Mactanamide,340.4,C19H20N2O4,"InChI=1S/C19H20N2O4/c1-21-15(10-12-6-3-2-4-7-12)18(24)20-14(19(21)25)11-13-16(22)8-5-9-17(13)23/h2-9,14-15,22-23H,10-11H2,1H3,(H,20,24)/t14-,15-/m0/s1",CN1[C@H](C(=O)N[C@H](C1=O)CC2=C(C=CC=C2O)O)CC3=CC=CC=C3,WAQWPKZDXPFASC-GJZGRUSLSA-N,3,2.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
21575482,"(-)-(7''S,8''S)-4'',5,7-Trihydroxy-3',3'',5'-trimethoxy-4',8''-oxyflavonolignan-7'',9''-diol",526.5,C27H26O11,"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26-/m0/s1",COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O,WXNJNHFYIWEHIL-AHWVRZQESA-N,5,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
21581293,Sibiricaxanthone B,538.5,C24H26O14,"InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1",C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C4=C(C=C3O)OC5=C(C4=O)C=C(C=C5)O)O)CO)O)O)O)(CO)O,LLMCZIBSELEBMK-UKHOTDCGSA-N,1,-1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21585658,Daptomicina,1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-QCMAZARJSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
21588226,Tenuifolin,680.8,C36H56O12,"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34-,35-,36-/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C,DBJLNNAUDGIUAE-YGIRLYIESA-N,4,2.2,10,3,NA,2,NA,5,NA,NA,783,235,NA,157,NA,391,NA,NA,4,20
21589810,Heteronemin,488.7,C29H44O6,"InChI=1S/C29H44O6/c1-16(30)34-19-13-22-28(6)12-9-20-26(3,4)10-8-11-27(20,5)21(28)14-23(32)29(22,7)24-18(19)15-33-25(24)35-17(2)31/h15,19-25,32H,8-14H2,1-7H3/t19-,20-,21+,22-,23+,24+,25-,27-,28+,29+/m0/s1",CC(=O)O[C@H]1C[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C[C@H]([C@@]2([C@@H]5C1=CO[C@H]5OC(=O)C)C)O)(CCCC4(C)C)C)C,VYIQDOVNWPEWRJ-JVQIYTTCSA-N,8,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
21589939,Icariside E4,506.5,C26H34O10,"InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)[C@H]3[C@@H](C4=C(O3)C(=CC(=C4)CCCO)OC)CO)OC)O)O)O,FYWCDZKQBWSMDD-YGYBHAICSA-N,5,0.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
21592283,Lucidenic acid N,460.6,C27H40O6,"InChI=1S/C27H40O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)/t14-,15-,16+,18+,19+,25+,26-,27+/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,YBGBNHHXOJXFNM-UQCMLMITSA-N,9,2.4,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
21592331,Bullatalicin,638.9,C37H66O8,"InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32-,33+,34-,35+,36+/m0/s1",CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O)O,HKMBLJVHVBJAIH-OVKYLHECSA-N,6,8.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
21593552,Dihydro-beta-agarofuran,222.37,C15H26O,"InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15+/m1/s1",C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C,HVAVUZLEYSAYGE-UXOAXIEHSA-N,4,3.9,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
21593928,"4'-Hydroxy-3',5,6,7,8-pentamethoxyflavone",388.4,C20H20O8,"InChI=1S/C20H20O8/c1-23-14-8-10(6-7-11(14)21)13-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,21H,1-5H3",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)O,NHMZUDOXUOAEOH-UHFFFAOYSA-N,8,2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
21594218,"(3R,4R,4Ar,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol",474.7,C30H50O4,"InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,17-31)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)C)C)(C)C)O,BIYKZVKORGTONM-GSNFRQHWSA-N,3,5.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
21595545,Geissoschizol,296.4,C19H24N2O,"InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1",C/C=C/1\\CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34,LGJLRIJXTPDFNB-DVOFNPEISA-N,2,2.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
21596130,Steppogenin,288.25,C15H12O6,"InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2",C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O,QBLQLKNOKUHRCH-UHFFFAOYSA-N,9,2,1,NA,NA,1,NA,1,NA,NA,86,NA,NA,86,NA,86,NA,NA,3,3
21596360,"[(1R,2R,4R,6S,7S,9R,10R,11R)-6-(Furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14,18-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-9-yl] acetate",480.5,C28H32O7,"InChI=1S/C28H32O7/c1-14(29)34-17-12-26(5)16(15-8-10-33-13-15)11-19-28(26,35-19)27(6)21(17)25(4)9-7-18(30)24(2,3)22(25)20(31)23(27)32/h7-10,13,16-17,19,21,31H,11-12H2,1-6H3/t16-,17+,19+,21+,25+,26-,27-,28+/m0/s1",CC(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]3[C@]2(O3)[C@]4([C@H]1[C@]5(C=CC(=O)C(C5=C(C4=O)O)(C)C)C)C)C6=COC=C6)C,AJTULIWKBMDPCJ-JOLKNDTNSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
21597353,6'''-Feruloylspinosin,784.7,C38H40O18,"InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O,WZAXZHIVHPRTIU-IHIXZLSHSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
21599442,Bacopaside I,979.1,C46H74O20S,"InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1",CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COS(=O)(=O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)C)C,SKFWOYHZBNAJGA-YAOMZRCFSA-N,4,1.1,1,1,NA,NA,NA,NA,NA,NA,82,82,NA,NA,NA,NA,NA,NA,2,2
21599924,Ginsenoside RG2,785,C42H72O13,"InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O)C)O)[C@@]6([C@@H]3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O,AGBCLJAHARWNLA-DQUQINEDSA-N,10,3.2,4,NA,NA,NA,NA,1,NA,NA,309,NA,NA,NA,NA,77,NA,NA,2,5
21599925,Notoginsenoside R2,771,C41H70O13,"InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36+,38+,39+,40+,41-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O)C,FNIRVWPHRMMRQI-PGOMJGFXSA-N,5,2.7,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,191,NA,96,NA,NA,2,3
21600068,(-)-Muqubilin A,392.6,C24H40O4,"InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21+,24-/m0/s1",CC1=C(C(CCC1)(C)C)CC/C(=C/CC[C@]2(CC[C@@H](OO2)[C@H](C)C(=O)O)C)/C,ZJKZMXQQSDVDLA-HGMMXSCQSA-N,4,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21602045,Micromide,904.2,C49H73N7O7S,"InChI=1S/C49H73N7O7S/c1-13-21-37(63-12)30-40(57)51-38(28-35-22-17-15-18-23-35)46(59)55(10)43(33(5)6)45(58)52-42(32(3)4)48(61)56(11)44(34(7)14-2)49(62)54(9)39(29-36-24-19-16-20-25-36)47(60)53(8)31-41-50-26-27-64-41/h15-20,22-27,32-34,37-39,42-44H,13-14,21,28-31H2,1-12H3,(H,51,57)(H,52,58)/t34-,37+,38-,39-,42-,43+,44-/m0/s1",CCC[C@H](CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N(C)CC3=NC=CS3)OC,ZPBVMFSLPZDOHZ-GNUBDBAHSA-N,8,7.1,1,NA,NA,1,NA,NA,NA,NA,73,NA,NA,73,NA,NA,NA,NA,2,2
21603498,Aloesaponol III 8-methyl ether,272.29,C16H16O4,"InChI=1S/C16H16O4/c1-8-5-9-7-10-11(17)3-4-12(18)15(10)16(19)14(9)13(6-8)20-2/h5-7,11,17,19H,3-4H2,1-2H3",CC1=CC2=CC3=C(C(=O)CCC3O)C(=C2C(=C1)OC)O,MJYOMLOZJVCNBR-UHFFFAOYSA-N,1,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21604181,Albiziasaponin A,897.1,C46H72O17,"InChI=1S/C46H72O17/c1-41(2)14-21-20-8-9-26-43(5)12-11-28(42(3,4)25(43)10-13-44(26,6)45(20,7)15-27(49)46(21)16-29(41)62-40(46)56)61-38-35(55)33(53)32(52)24(60-38)19-59-39-36(31(51)23(48)18-58-39)63-37-34(54)30(50)22(47)17-57-37/h8,21-39,47-55H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27+,28-,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O,PVLIPPHITNPLBJ-XSLOFZTCSA-N,5,0.6,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
21604824,Procumbide,362.33,C15H22O10,"InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10+,11+,12+,13+,14-,15+/m1/s1",C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,UBAIOTDKPLIEDD-NTRJNKTHSA-N,4,-3.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
21630001,Spicatoside A,871,C44H70O17,"InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19-,20+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,44+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1,XTGHTMMHUVFPBQ-DXADMYJTSA-N,3,0.5,1,NA,NA,NA,NA,2,NA,NA,84,NA,NA,NA,NA,168,NA,NA,2,3
21631105,Oxypaeoniflora,496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,FCHVXNVDFYXLIL-WRJNSLSBSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
21631106,Benzoylpaeoniflorin,584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-HRCYFWENSA-N,4,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
21633072,CID 21633072,801,C42H72O14,"InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36+,39+,40+,41+,42-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O,JBGYSAVRIDZNKA-NKECSCAMSA-N,4,1.9,5,NA,NA,2,NA,4,NA,NA,389,NA,NA,156,NA,311,NA,NA,3,11
21633857,Gnetin C,454.5,C28H22O6,"InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1",C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O,KVGHRSAHESCTFR-PDCCCBJGSA-N,6,5.4,2,NA,NA,NA,NA,2,NA,NA,165,NA,NA,NA,NA,165,NA,NA,2,4
21634109,Lacosamide (racemate),250.29,C13H18N2O3,"InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)",CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1,VPPJLAIAVCUEMN-UHFFFAOYSA-N,8,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
21634730,"(4S)-4-((1R,2S)-2-Hydroxy-1,4-dimethyl-3-cyclohexen-1-yl)-3-(hydroxymethyl)-4-methyl-2-cyclopenten-1-one",250.33,C15H22O3,"InChI=1S/C15H22O3/c1-10-4-5-14(2,13(18)6-10)15(3)8-12(17)7-11(15)9-16/h6-7,13,16,18H,4-5,8-9H2,1-3H3/t13-,14-,15-/m0/s1",CC1=C[C@@H]([C@@](CC1)(C)[C@]2(CC(=O)C=C2CO)C)O,GGGYNDMJSLHHEM-KKUMJFAQSA-N,5,0.5,NA,NA,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,2,2
21637538,Scalaradial,428.6,C27H40O4,"InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23-,25-,26-,27+/m0/s1",CC(=O)O[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H](C(=CC4)C=O)C=O)C)C)(C)C)C,ADWFEADZGIHPDE-QGERINELSA-N,8,6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
21637600,Aceroside VIII,594.6,C30H42O12,"InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1",C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O,JLMGCBFIPZDHLZ-GYOMMSMMSA-N,5,1.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
21637642,Saikosaponin B2,781,C42H68O13,"InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O,WRYJYFCCMSVEPQ-ORAXXRKOSA-N,7,2.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
21637830,Tubuloside A,828.8,C37H48O21,"InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O,KZLDMAIXPXOZCX-BBQAUMBQSA-N,2,-1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
21643653,"1H-Pyrazolo[4,3-b]pyridine",119.12,C6H5N3,"InChI=1S/C6H5N3/c1-2-5-6(7-3-1)4-8-9-5/h1-4H,(H,8,9)",C1=CC2=C(C=NN2)N=C1,AMFYRKOUWBAGHV-UHFFFAOYSA-N,5,0.6,1,NA,1,4,NA,3,NA,NA,74,NA,74,295,NA,221,NA,NA,4,9
21651660,Oxazole-4-carboxamide,112.09,C4H4N2O2,"InChI=1S/C4H4N2O2/c5-4(7)3-1-8-2-6-3/h1-2H,(H2,5,7)",C1=C(N=CO1)C(=O)N,VAELWSLNTRVXQS-UHFFFAOYSA-N,4,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21652519,Dihydroxybenzylamine,139.15,C7H9NO2,"InChI=1S/C7H9NO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2",C1=CC=C(C=C1)CN(O)O,RPUFERHPLAVBJN-UHFFFAOYSA-N,2,1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
21666825,"3-Methyl-1,2,4-oxadiazole",84.08,C3H4N2O,"InChI=1S/C3H4N2O/c1-3-4-2-6-5-3/h2H,1H3",CC1=NOC=N1,FZAXBPZVVJOFKX-UHFFFAOYSA-N,2,0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
21669942,Senegin III,1573.7,C75H112O35,"InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4,5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8,68(94)95)42(71)18-19-72(41,7)75(35,29-78)23-22-74/h10-15,17,30-32,36-42,44-67,76-79,81-93H,16,18-29H2,1-9H3,(H,94,95)/b17-12+/t30-,31-,32+,36-,37-,38+,39+,40+,41+,42+,44-,45",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(CC[C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]6CC(CC7)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O,QSTBHNPMHXYCII-KJCIHCEPSA-N,4,-1.8,1,NA,1,3,NA,3,1,NA,85,NA,85,256,NA,256,85,NA,5,9
21670824,Androstene group,258.399,C19H30,"InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h6,15-17H,3-5,7-13H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1",C[C@@]12CCC[C@H]1[C@@H]3CCC4=CCCC[C@@]4([C@H]3CC2)C,IATKKATWPOVYCC-VMXHOPILSA-N,2,6.6,1,1,NA,NA,NA,NA,NA,NA,87,87,NA,NA,NA,NA,NA,NA,2,2
21672114,Aplysiatoxin,671.6,C32H47BrO10,"InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1",C[C@@H]1CC([C@@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C,RHJPBGWFGOAEID-BEDNPZBZSA-N,9,4.8,3,NA,NA,NA,NA,NA,NA,NA,216,NA,NA,NA,NA,NA,NA,NA,1,3
21676162,Quercetin 3'-sulfate,382.3,C15H10O10S,"InChI=1S/C15H10O10S/c16-7-4-9(18)12-11(5-7)24-15(14(20)13(12)19)6-1-2-8(17)10(3-6)25-26(21,22)23/h1-5,16-18,20H,(H,21,22,23)",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OS(=O)(=O)O)O,OSCLBBUATYLBQA-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
21676305,Kaempferol 3-(6'''-rhamnosyl-2'''-glucosyl-glucoside),756.7,C33H40O20,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O,VNLOLXSJMINBIS-CFRIXVKNSA-N,3,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21678311,"(1S,3E,4S)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20?,21-,22+,25-,26+,27-,28+/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C\\C=C\\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/C(C)C(C)C)C)O,ILYCWAKSDCYMBB-KWOSLRGBSA-N,12,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
21679027,Withanone,470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)O)C,FAZIYUIDUNHZRG-PCTWTJKKSA-N,6,3.1,2,NA,NA,1,NA,5,NA,NA,149,NA,NA,75,NA,373,NA,NA,3,8
21702120,"6-Amino2-(N,N-di-n-propylamino)-thiazolo[4,5-f]indan",289.4,C16H23N3S,"InChI=1S/C16H23N3S/c1-3-5-19(6-4-2)16-18-14-9-11-7-13(17)8-12(11)10-15(14)20-16/h9-10,13H,3-8,17H2,1-2H3",CCCN(CCC)C1=NC2=C(S1)C=C3CC(CC3=C2)N,NRFHRFFXIXDTLD-UHFFFAOYSA-N,2,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
21721851,Sanggenon I,422.5,C25H26O6,"InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-16-18(27)7-6-17(24(16)31-25)21-13-20(29)23-19(28)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-28H,4,9,13H2,1-3H3",CC(=CCCC1(C=CC2=C(C=CC(=C2O1)C3CC(=O)C4=C(C=C(C=C4O3)O)O)O)C)C,BVVVHQJFODXUQX-UHFFFAOYSA-N,3,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
21721890,trans-Tephrostachin,366.4,C22H22O5,"InChI=1S/C22H22O5/c1-22(2,24)11-10-15-18(25-3)13-19(26-4)20-16(23)12-17(27-21(15)20)14-8-6-5-7-9-14/h5-13,24H,1-4H3/b11-10+",CC(C)(/C=C/C1=C2C(=C(C=C1OC)OC)C(=O)C=C(O2)C3=CC=CC=C3)O,CYPXFTCVCNFZNY-ZHACJKMWSA-N,3,3.5,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
21722188,Nothofagin,436.4,C21H24O10,"InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1",C1=CC(=CC=C1CCC(=O)C2=C(C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,VZBPTZZTCBNBOZ-VJXVFPJBSA-N,8,0.2,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
21723007,"(2R,3R)-3,5,7-Trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,FDQAOULAVFHKBX-DBMPWETRSA-N,5,2.4,3,NA,NA,2,NA,NA,NA,NA,244,NA,NA,162,NA,NA,NA,NA,2,5
21723831,"Methyl (1S,15S,16S,17S,21S)-17-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate",544.5,C27H32N2O10,"InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18-,19+,20-,21+,22-,25+,26+,27+/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O,OVRROYYXOBYCSR-QUXSSVLGSA-N,3,-0.2,2,1,NA,NA,NA,1,NA,NA,172,86,NA,NA,NA,86,NA,NA,3,4
21725806,Ginkgolid A,408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-TVPHMGRTSA-N,7,0.6,10,6,NA,NA,NA,5,NA,NA,712,427,NA,NA,NA,356,NA,NA,3,21
21725807,"(1R,3R,6R,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-OODNYQCMSA-N,5,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
21725815,Cytochalasin S,469.6,C28H39NO5,"InChI=1S/C28H39NO5/c1-17-9-8-12-20-23(31)18(2)27(4,34)24-21(15-19-10-6-5-7-11-19)29-25(32)28(20,24)22(30)13-14-26(3,33)16-17/h5-8,10-14,17-18,20-24,30-31,33-34H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18-,20-,21-,22+,23+,24+,26-,27+,28+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H]([C@@H]([C@@]([C@@H]3[C@@]2([C@@H](/C=C/[C@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)(C)O)C)O,IWNYMETYLRNJJP-RCKNNXTOSA-N,4,2.3,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
21754748,CID 21754748,113.22,C8H17,"InChI=1S/C8H17/c1-3-5-7-8-6-4-2/h1,3-8H2,2H3/q+1",CCCCCCC[CH2+],NOUWNNABOUGTDQ-UHFFFAOYSA-N,1,3.9,1,1,NA,1,NA,NA,NA,NA,71,71,NA,71,NA,NA,NA,NA,3,3
21763506,"Cholest-4-en-3-one, oxime",399.7,C27H45NO,"InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\\O)/CC[C@]34C)C,QNTASHOAVRSLMD-FCARAQADSA-N,7,8.8,2,NA,4,4,NA,16,1,NA,152,NA,304,304,NA,1218,76,NA,5,27
21769900,Schembl21091684,232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13?,14-,15-/m1/s1",C1CCN2CC3CC([C@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-NEXFUWMNSA-N,6,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
21777613,"2-(9H-Pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid",289.3,C18H13N2O2,"InChI=1S/C18H12N2O2/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20/h1-11H,(H,21,22)/p+1",C1=CC=C2C(=C1)C3=C(N2)C=[N+](C=C3)C4=CC=CC=C4C(=O)O,ZFQPREUMWUPFMY-UHFFFAOYSA-O,1,3.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
21788252,THbetaC,202.25,C12H14N2O,"InChI=1S/C12H14N2O/c1-7-12-8(5-6-13-7)11-9(14-12)3-2-4-10(11)15/h2-4,7,13-15H,5-6H2,1H3",CC1C2=C(CCN1)C3=C(N2)C=CC=C3O,CKAPKIRGAPRHBU-UHFFFAOYSA-N,4,1.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,186,NA,93,93,NA,3,4
21791174,Pyrimidinium,81.1,C4H5N2,InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H/p+1,C1=C[NH+]=CN=C1,CZPWVGJYEJSRLH-UHFFFAOYSA-O,2,0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
21799479,2-Methoxyindole-2-carboxylic acid,191.18,C10H9NO3,"InChI=1S/C10H9NO3/c1-14-10(9(12)13)6-7-4-2-3-5-8(7)11-10/h2-6H,1H3,(H,12,13)",COC1(C=C2C=CC=CC2=N1)C(=O)O,YYGXCCMMYYCAAJ-UHFFFAOYSA-N,1,0.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
21803579,Benzyl-4-hydroxybenzoic acid,228.24,C14H12O3,"InChI=1S/C14H12O3/c15-12-6-7-13(14(16)17)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2,(H,16,17)",C1=CC=C(C=C1)CC2=C(C=CC(=C2)O)C(=O)O,UGEYZMRJLQBZFG-UHFFFAOYSA-N,2,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
21817819,(+)-N-Methylisococlaurine,299.4,C18H21NO3,"InChI=1S/C18H21NO3/c1-19-8-7-13-10-17(21)18(22-2)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3",CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC)O,HTSOYRHMEMWMRT-UHFFFAOYSA-N,4,3,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
21828217,"[1,2,4]Triazolo[4,3-a]pyrazin-3(2H)-one",136.11,C5H4N4O,"InChI=1S/C5H4N4O/c10-5-8-7-4-3-6-1-2-9(4)5/h1-3H,(H,8,10)",C1=CN2C(=NNC2=O)C=N1,CLGWVBPVZYVPMR-UHFFFAOYSA-N,4,-0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
21830793,Cumi-101,373.4,C19H27N5O3,"InChI=1S/C19H27N5O3/c1-21-18(25)15-20-24(19(21)26)10-6-5-9-22-11-13-23(14-12-22)16-7-3-4-8-17(16)27-2/h3-4,7-8,15H,5-6,9-14H2,1-2H3",CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=CC=CC=C3OC,MEKSQRMXWZHFIP-UHFFFAOYSA-N,9,1.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
21853370,"6,7-Dimethoxychromen-4-one",206.19,C11H10O4,"InChI=1S/C11H10O4/c1-13-10-5-7-8(12)3-4-15-9(7)6-11(10)14-2/h3-6H,1-2H3",COC1=C(C=C2C(=C1)C(=O)C=CO2)OC,AVEFEKKVKSUABY-UHFFFAOYSA-N,3,1.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
21863049,Eicosatetraenoic acid,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-19H,2-11H2,1H3,(H,21,22)/b13-12+,15-14+,17-16+,19-18+",CCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O,IQLUYYHUNSSHIY-HZUMYPAESA-N,4,7.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
21864099,Thiazolinedione,115.11,C3HNO2S,InChI=1S/C3HNO2S/c5-2-3(6)7-1-4-2/h1H,C1=NC(=O)C(=O)S1,RSINTYZGAWHRBE-UHFFFAOYSA-N,2,0.5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
21864135,3-Ethylbenzothiazoline-6-sulfonic acid,245.3,C9H11NO3S2,"InChI=1S/C9H11NO3S2/c1-2-10-6-14-9-5-7(15(11,12)13)3-4-8(9)10/h3-5H,2,6H2,1H3,(H,11,12,13)",CCN1CSC2=C1C=CC(=C2)S(=O)(=O)O,HQFLTUZKIRYQSP-UHFFFAOYSA-N,2,1.5,4,NA,NA,NA,NA,2,NA,NA,297,NA,NA,NA,NA,148,NA,NA,2,6
21864360,Diaminobutyric acid,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-2-4(5,6)3(7)8/h2,5-6H2,1H3,(H,7,8)",CCC(C(=O)O)(N)N,BLCJBICVQSYOIF-UHFFFAOYSA-N,2,-3.5,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
21864639,"2H-1,4-Benzodiazepin-2-one",158.16,C9H6N2O,InChI=1S/C9H6N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-6H,C1=CC2=CN=CC(=O)N=C2C=C1,RGGLEJFUEMKQSH-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
21864932,"1,2,4-Thiadiazine",100.14,C3H4N2S,"InChI=1S/C3H4N2S/c1-2-6-5-3-4-1/h1-3H,(H,4,5)",C1=CSNC=N1,YROIEQHEBPTQKR-UHFFFAOYSA-N,2,-0.2,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
21865222,Dihydrothiazine,101.17,C4H7NS,"InChI=1S/C4H7NS/c1-2-4-6-5-3-1/h2,4-5H,1,3H2",C1CNSC=C1,NWWJFMCCTZLKNT-UHFFFAOYSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
21866502,Oxadiazolone,86.05,C2H2N2O2,InChI=1S/C2H2N2O2/c5-2-1-6-4-3-2/h1H2,C1C(=O)N=NO1,ZVTQYRVARPYRRE-UHFFFAOYSA-N,2,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
21868330,Bis-chloro-ethylnitrosourea,185.99,C3H5Cl2N3O2,"InChI=1S/C3H5Cl2N3O2/c1-2-7(6-10)3(9)8(4)5/h2H2,1H3",CCN(C(=O)N(Cl)Cl)N=O,WAGXQFMCXFIWBU-UHFFFAOYSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
21868678,Hex(?1-3)[Hex(?1-6)]Hex(?1-3)Hex(?1-3)Hex(?1-3)[Hex(?1-6)]Hex,1153,C42H72O36,"InChI=1S/C42H72O36/c43-1-8-15(48)22(55)25(58)37(69-8)66-6-13-20(53)32(28(61)36(65)68-13)75-40-29(62)33(18(51)11(4-46)72-40)77-41-30(63)34(19(52)12(5-47)73-41)78-42-31(64)35(76-39-27(60)24(57)17(50)10(3-45)71-39)21(54)14(74-42)7-67-38-26(59)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2",C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)O,MAXBMUKIXLNXGX-UHFFFAOYSA-N,5,-13.3,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
21869081,"2-[2-(3,5-Dimethyl-1-adamantyl)ethyl]guanidine",249.39,C15H27N3,"InChI=1S/C15H27N3/c1-13-5-11-6-14(2,8-13)10-15(7-11,9-13)3-4-18-12(16)17/h11H,3-10H2,1-2H3,(H4,16,17,18)",CC12CC3CC(C1)(CC(C3)(C2)CCN=C(N)N)C,IOCBIHSCDOYMKJ-UHFFFAOYSA-N,2,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
21871601,Ethylenedioxythiophene,142.18,C6H6O2S,"InChI=1S/C6H6O2S/c1-4-9-6-5(1)7-2-3-8-6/h1,4H,2-3H2",C1COC2=C(O1)C=CS2,YMMGRPLNZPTZBS-UHFFFAOYSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
21873177,Chondroitin 4-sulfate,463.37,C13H21NO15S,"InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)",CC(=O)NC1C(C(C(OC1O)OS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O,KXKPYJOVDUMHGS-UHFFFAOYSA-N,7,-4.8,120,10,4,21,NA,102,2,1,5406,450,180,946,NA,4595,90,45,7,260
21874557,Vipadenant,321.34,C16H15N7O,"InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)",CC1=C(C=CC(=C1)CN2C3=NC(=NC(=C3N=N2)C4=CC=CO4)N)N,HQSBCDPYXDGTCL-UHFFFAOYSA-N,11,1.4,NA,NA,NA,5,NA,NA,1,NA,NA,NA,NA,434,NA,NA,87,NA,2,6
21877909,Iodophenyl carbamate,263.03,C7H6INO2,"InChI=1S/C7H6INO2/c8-5-3-1-2-4-6(5)11-7(9)10/h1-4H,(H2,9,10)",C1=CC=C(C(=C1)OC(=O)N)I,RWWXHIHZFIGDPW-UHFFFAOYSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21878228,CID 21878228,233.31,C10H23N3O3,"InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)",C(CCNCC(CCN)O)CC(C(=O)O)N,BZUIJMCJNWUGKQ-UHFFFAOYSA-N,4,-3.9,1,NA,NA,NA,NA,3,NA,NA,69,NA,NA,NA,NA,208,NA,NA,2,4
21881530,Dihydroxy phenylglycine,183.16,C8H9NO4,"InChI=1S/C8H9NO4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7,12-13H,(H,10,11)",C1=CC=C(C=C1)C(C(=O)O)N(O)O,VJKJHCMRTPYMRJ-UHFFFAOYSA-N,2,-1.7,2,NA,1,1,NA,3,NA,1,158,NA,79,79,NA,237,NA,79,5,8
21882149,s-Nitro-n-acetyl-DL-penicillamine,236.25,C7H12N2O5S,"InChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)",CC(=O)NC(C(=O)O)C(C)(C)S[N+](=O)[O-],GTMKBVNAJMQYKF-UHFFFAOYSA-N,1,0.2,1,NA,NA,NA,NA,2,NA,NA,90,NA,NA,NA,NA,179,NA,NA,2,3
21883420,Dihydrobenzothiazine,151.23,C8H9NS,"InChI=1S/C8H9NS/c1-2-4-8-7(3-1)5-6-9-10-8/h1-4,9H,5-6H2",C1CNSC2=CC=CC=C21,IDUSJBBWEKNWAK-UHFFFAOYSA-N,2,1.8,NA,NA,NA,6,NA,2,2,NA,NA,NA,NA,525,NA,175,175,NA,3,10
21885658,Dibromocarbazole,325,C12H7Br2N,"InChI=1S/C12H7Br2N/c13-9-6-5-8-7-3-1-2-4-10(7)15-12(8)11(9)14/h1-6,15H",C1=CC=C2C(=C1)C3=C(N2)C(=C(C=C3)Br)Br,IEMXKVCEQAQLOJ-UHFFFAOYSA-N,2,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21885955,"1,2,3,4,5,6-Hexahydroazepino[4,3-b]indole",186.25,C12H14N2,"InChI=1S/C12H14N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h1-2,4-5,13-14H,3,6-8H2",C1CC2=C(CNC1)C3=CC=CC=C3N2,RMXBKBFEKGCARG-UHFFFAOYSA-N,3,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21886791,Tetrahydrobenzothiazepine,165.26,C9H11NS,"InChI=1S/C9H11NS/c1-2-6-9-8(4-1)5-3-7-10-11-9/h1-2,4,6,10H,3,5,7H2",C1CC2=CC=CC=C2SNC1,QETIGJLYBPLODY-UHFFFAOYSA-N,2,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
21901897,"2,3,8,8a-Tetrahydropyrrolo[2,3-b]indole",160.22,C10H12N2,"InChI=1S/C10H12N2/c1-2-4-9-7(3-1)8-5-6-11-10(8)12-9/h1-4,8,10-12H,5-6H2",C1CNC2C1C3=CC=CC=C3N2,VOWHONRMOCHCGC-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21903948,Cyclopropa[b]chromen-1a-carboxamide,187.19,C11H9NO2,"InChI=1S/C11H9NO2/c12-10(13)11-6-8(11)5-7-3-1-2-4-9(7)14-11/h1-5H,6H2,(H2,12,13)",C1C2=CC3=CC=CC=C3OC21C(=O)N,JSXDLWRIIOHHIC-UHFFFAOYSA-N,2,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
21904754,5-Fluoropicolinamide,140.11,C6H5FN2O,"InChI=1S/C6H5FN2O/c7-4-1-2-5(6(8)10)9-3-4/h1-3H,(H2,8,10)",C1=CC(=NC=C1F)C(=O)N,CWKOQDDWKWTOCF-UHFFFAOYSA-N,3,0.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
21907006,Pyrrolopyridinone,132.12,C7H4N2O,InChI=1S/C7H4N2O/c10-7-4-6-5(9-7)2-1-3-8-6/h1-4H,C1=CC2=NC(=O)C=C2N=C1,ORKUYZDMEWAUEZ-UHFFFAOYSA-N,2,-0.5,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
21911049,Thienothiazine,155.2,C6H5NS2,"InChI=1S/C6H5NS2/c1-3-7-9-6-2-4-8-5(1)6/h1-4,7H",C1=CNSC2=C1SC=C2,TZIJDLHRFZUDHD-UHFFFAOYSA-N,2,2.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
21911187,2-(2-Carboxy-3-phenylcyclopropyl)glycine,235.24,C12H13NO4,"InChI=1S/C12H13NO4/c13-10(12(16)17)8-7(9(8)11(14)15)6-4-2-1-3-5-6/h1-5,7-10H,13H2,(H,14,15)(H,16,17)",C1=CC=C(C=C1)C2C(C2C(=O)O)C(C(=O)O)N,IFLWVSHRWAIVQF-UHFFFAOYSA-N,5,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21917745,"(2Z)-2-[(9Z,25Z,38Z)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13+,30-14+,33-25-,34-26-",C=CC[N+]12C3C4(C5=CC=CC=C5N/6C4/C(=C\\N7C8/C(=C6)/C9/C(=C/CO)/C[N+]4(C(C8(C5=CC=CC=C75)CC4)C9)CC=C)/C(C3)/C(=C/CO)/C1)CC2,MUQUYTSLDVKIOF-DVPLSUPOSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
21924774,5-(Iodoacetamidoethyl)aminonaphthalene-1-sulfonic acid,434.25,C14H15IN2O4S,"InChI=1S/C14H15IN2O4S/c1-9(17-14(18)8-15)16-12-6-2-5-11-10(12)4-3-7-13(11)22(19,20)21/h2-7,9,16H,8H2,1H3,(H,17,18)(H,19,20,21)",CC(NC1=CC=CC2=C1C=CC=C2S(=O)(=O)O)NC(=O)CI,IQPGIKMGIDEOKO-UHFFFAOYSA-N,2,3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
21930590,Phenolate oxygen,202.21,C12H10O3,InChI=1S/C12H10O3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,C1=CC=C(C=C1)OOOC2=CC=CC=C2,XQYMIMUDVJCMLU-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
21932394,Morpholino carbamate,146.14,C5H10N2O3,"InChI=1S/C5H10N2O3/c6-5(8)10-7-1-3-9-4-2-7/h1-4H2,(H2,6,8)",C1COCCN1OC(=O)N,XTGGILXPEMRCFM-UHFFFAOYSA-N,2,-0.6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
21932803,"[1,2,4]Triazolo[1,5-a][1,3,5]triazine",121.1,C4H3N5,InChI=1S/C4H3N5/c1-5-3-9-4(6-1)7-2-8-9/h1-3H,C1=NC2=NC=NN2C=N1,PAFFEGQVFMTHTO-UHFFFAOYSA-N,4,-0.1,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,266,NA,89,NA,NA,2,4
21937642,"1,2,3-Oxadiazol-4-amine",85.07,C2H3N3O,"InChI=1S/C2H3N3O/c3-2-1-6-5-4-2/h1H,3H2",C1=C(N=NO1)N,WHLAXDUXKMECTM-UHFFFAOYSA-N,2,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21941101,"3H-1,2,4-Triazole-3-thione",99.12,C2HN3S,InChI=1S/C2HN3S/c6-2-3-1-4-5-2/h1H,C1=NC(=S)N=N1,PYRFHJUXDGQZPM-UHFFFAOYSA-N,3,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
21946095,Benzo[b]xanthene,232.28,C17H12O,"InChI=1S/C17H12O/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)18-17/h1-9,11H,10H2",C1C2=CC=CC=C2OC3=CC4=CC=CC=C4C=C31,SWAGSGUXOCHFHN-UHFFFAOYSA-N,2,4.7,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
21946388,"8-Quinolinol, 2-fluoro-",163.15,C9H6FNO,"InChI=1S/C9H6FNO/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H",C1=CC2=C(C(=C1)O)N=C(C=C2)F,WCXGTOXVYJAQHV-UHFFFAOYSA-N,3,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21947638,Amino-4-trifluoromethyl coumarin,229.15,C10H6F3NO2,"InChI=1S/C10H6F3NO2/c11-10(12,13)7-5-3-1-2-4-6(5)16-9(15)8(7)14/h1-4H,14H2",C1=CC=C2C(=C1)C(=C(C(=O)O2)N)C(F)(F)F,PKDOZCMQVVLBNQ-UHFFFAOYSA-N,2,1.9,1,NA,1,NA,NA,1,NA,NA,96,NA,96,NA,NA,96,NA,NA,3,3
21954319,"[10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-(dimethylamino)ethyl]carbamate",500.8,C32H56N2O2,"InChI=1S/C32H56N2O2/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35)",CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCN(C)C)C)C,HIHOWBSBBDRPDW-UHFFFAOYSA-N,2,9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
21955784,Benzodiazepinone,158.16,C9H6N2O,InChI=1S/C9H6N2O/c12-9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6H,C1=CC=C2C(=C1)C=CC(=O)N=N2,ZHYMGSPDEVXULU-UHFFFAOYSA-N,2,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
21957350,Isoxazol-4(5H)-one,85.06,C3H3NO2,"InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1H,2H2",C1C(=O)C=NO1,JGRCHNVLXORPNM-UHFFFAOYSA-N,2,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
21962129,Diazepinone,108.1,C5H4N2O,InChI=1S/C5H4N2O/c8-5-3-1-2-4-6-7-5/h1-4H,C1=CC(=O)N=NC=C1,DHZYXWMZLAKTQV-UHFFFAOYSA-N,2,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
21962134,Dibenzodiazepine,194.23,C13H10N2,"InChI=1S/C13H10N2/c1-2-6-11-10(5-1)9-14-15-13-8-4-3-7-12(11)13/h1-9,15H",C1=CC=C2C(=C1)C=NNC3=CC=CC=C23,NZDVQIKGLZNHOC-UHFFFAOYSA-N,2,3,NA,1,1,1,NA,NA,1,NA,NA,75,75,75,NA,NA,75,NA,4,4
21962642,Vanillyl mandelic acid,288.29,C16H16O5,"InChI=1S/C16H16O5/c1-21-14-9-11(7-8-13(14)17)10-16(20,15(18)19)12-5-3-2-4-6-12/h2-9,17,20H,10H2,1H3,(H,18,19)",COC1=C(C=CC(=C1)CC(C2=CC=CC=C2)(C(=O)O)O)O,TVZUXSRMYHHBOO-UHFFFAOYSA-N,2,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
21968833,5'-Fluorodeoxy adenosine,269.23,C10H12FN5O3,"InChI=1S/C10H12FN5O3/c11-8(18)7-4(17)1-5(19-7)16-3-15-6-9(12)13-2-14-10(6)16/h2-5,7-8,17-18H,1H2,(H2,12,13,14)/t4-,5+,7-,8?/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)C(O)F)O,AOBSNJAPQYSNOT-MMMRPDPTSA-N,2,0,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
21973588,1H-Indazole-5-carboxamide,161.16,C8H7N3O,"InChI=1S/C8H7N3O/c9-8(12)5-1-2-7-6(3-5)4-10-11-7/h1-4H,(H2,9,12)(H,10,11)",C1=CC2=C(C=C1C(=O)N)C=NN2,HEEKRIQAHZLSAV-UHFFFAOYSA-N,3,1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
21976333,Mmae,718,C39H67N5O7,"InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)",CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC,DASWEROEPLKSEI-UHFFFAOYSA-N,5,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
21977530,"Pyrano[3,2-c]quinoline",183.21,C12H9NO,"InChI=1S/C12H9NO/c1-2-6-11-10(5-1)12-9(8-13-11)4-3-7-14-12/h1-6,8H,7H2",C1C=CC2=C(O1)C3=CC=CC=C3N=C2,SHEJQBBNCYIDIR-UHFFFAOYSA-N,2,2.5,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
21977546,Dithiobis(2-nitrobenzoic acid),396.4,C14H8N2O8S2,"InChI=1S/C14H8N2O8S2/c17-13(18)7-3-1-5-9(11(7)15(21)22)25-26-10-6-2-4-8(14(19)20)12(10)16(23)24/h1-6H,(H,17,18)(H,19,20)",C1=CC(=C(C(=C1)SSC2=CC=CC(=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C(=O)O,GFZXQBDELXEPTQ-UHFFFAOYSA-N,2,2.7,2,NA,NA,1,NA,1,NA,NA,172,NA,NA,86,NA,86,NA,NA,3,4
21978117,Anilino naphthalene sulphonate,299.3,C16H13NO3S,"InChI=1S/C16H13NO3S/c18-21(19,20-17-14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H",C1=CC=C(C=C1)NOS(=O)(=O)C2=CC=CC3=CC=CC=C32,IQTNHODHELSELH-UHFFFAOYSA-N,2,4.3,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
21980049,4-Methylazetidinecarboxylic acid,115.13,C5H9NO2,"InChI=1S/C5H9NO2/c1-4-2-3-6(4)5(7)8/h4H,2-3H2,1H3,(H,7,8)",CC1CCN1C(=O)O,ZUTWFTHTKYXPNI-UHFFFAOYSA-N,2,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
21983351,"6-Carboxy-2',7'-dichlorofluorescein",445.2,C21H10Cl2O7,"InChI=1S/C21H10Cl2O7/c22-13-4-11-17(6-15(13)24)29-18-7-16(25)14(23)5-12(18)21(11)10-3-8(19(26)27)1-2-9(10)20(28)30-21/h1-7,24-25H,(H,26,27)",C1=CC2=C(C=C1C(=O)O)C3(C4=CC(=C(C=C4OC5=CC(=C(C=C53)Cl)O)O)Cl)OC2=O,HLRKQIBTEHWNND-UHFFFAOYSA-N,4,4.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
21985669,Anilineboronic acid,136.95,C6H8BNO2,"InChI=1S/C6H8BNO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8-10H",B(NC1=CC=CC=C1)(O)O,BLLGDDLTTAIIQY-UHFFFAOYSA-N,3,NULL,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,1,2
21987887,2-Methyl-1-phenylpyridinium,170.23,C12H12N,"InChI=1S/C12H12N/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-10H,1H3/q+1",CC1=CC=CC=[N+]1C2=CC=CC=C2,UVURQMVMDFOCMT-UHFFFAOYSA-N,2,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
21988305,"1,2,5-Oxadiazol-3-amine",85.07,C2H3N3O,"InChI=1S/C2H3N3O/c3-2-1-4-6-5-2/h1H,(H2,3,5)",C1=NON=C1N,AOYBLZGEIIBUTE-UHFFFAOYSA-N,3,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
21989274,Hydroxymethylcytosine,141.13,C5H7N3O2,"InChI=1S/C5H7N3O2/c6-4-1-2-8(3-9)5(10)7-4/h1-2,9H,3H2,(H2,6,7,10)",C1=CN(C(=O)N=C1N)CO,MJEQLGCFPLHMNV-UHFFFAOYSA-N,2,-1.2,NA,NA,1,1,NA,2,NA,NA,NA,NA,75,75,NA,150,NA,NA,3,4
22000623,Sulfonyl acrylonitrile,115.11,C3HNO2S,InChI=1S/C3HNO2S/c4-2-1-3-7(5)6/h1H,C(=C=S(=O)=O)C#N,CAOCNWKAZKGDQH-UHFFFAOYSA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
22008269,8-Styrylxanthine,254.24,C13H10N4O2,"InChI=1S/C13H10N4O2/c18-12-10-11(16-13(19)17-12)15-9(14-10)7-6-8-4-2-1-3-5-8/h1-7H,(H3,14,15,16,17,18,19)/b7-6+",C1=CC=C(C=C1)/C=C/C2=NC3=C(N2)C(=O)NC(=O)N3,NBRAUKCOIGWABV-VOTSOKGWSA-N,2,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
22015121,Tetrakis(2-pyridylmethyl)ethylenediamine,424.5,C26H28N6,"InChI=1S/C26H28N6/c27-25(17-21-9-1-5-13-29-21,18-22-10-2-6-14-30-22)26(28,19-23-11-3-7-15-31-23)20-24-12-4-8-16-32-24/h1-16H,17-20,27-28H2",C1=CC=NC(=C1)CC(CC2=CC=CC=N2)(C(CC3=CC=CC=N3)(CC4=CC=CC=N4)N)N,MMTOZJBMQSASCE-UHFFFAOYSA-N,2,1.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
22015773,"3H-2,3-Benzodiazepine",144.17,C9H8N2,"InChI=1S/C9H8N2/c1-2-4-9-7-11-10-6-5-8(9)3-1/h1-7,10H",C1=CC=C2C=NNC=CC2=C1,RQKDTQACQPHOQL-UHFFFAOYSA-N,4,1.9,1,NA,NA,2,NA,8,1,NA,74,NA,NA,148,NA,592,74,NA,4,12
22019660,Biphenylacetamide,211.26,C14H13NO,"InChI=1S/C14H13NO/c15-14(16)10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16)",C1=CC=C(C=C1)C2=CC=CC=C2CC(=O)N,RMXBPZNRJHINPL-UHFFFAOYSA-N,2,2.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
22025830,2-Carboxyethylphosphine,106.06,C3H7O2P,"InChI=1S/C3H7O2P/c4-3(5)1-2-6/h1-2,6H2,(H,4,5)",C(CP)C(=O)O,QEDXSHCYPROEOK-UHFFFAOYSA-N,3,-0.6,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
22049997,"3-(3-Bromo-4-((2,4-difluorobenzyl)oxy)-6-methyl-2-oxopyridin-1(2H)-yl)-N,4-dimethylbenzamide",477.3,C22H19BrF2N2O3,"InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)",CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C,KCAJXIDMCNPGHZ-UHFFFAOYSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
22053540,"1-(5-Ethoxypyridin-3-Yl)-1,4-Diazepane",221.3,C12H19N3O,"InChI=1S/C12H19N3O/c1-2-16-12-8-11(9-14-10-12)15-6-3-4-13-5-7-15/h8-10,13H,2-7H2,1H3",CCOC1=CN=CC(=C1)N2CCCNCC2,RQXFSCANOMMTFZ-UHFFFAOYSA-N,5,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
22065833,Imidazopyrimidinone,134.1,C5H2N4O,InChI=1S/C5H2N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,C1=NC=NC2=NC(=O)N=C21,BOUNFBOFBGBYBT-UHFFFAOYSA-N,2,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
22065997,"3-{[4-(2-Fluorophenyl)-1-piperazinyl]methyl}-1H-pyrrolo[2,3-b]pyridine",310.4,C18H19FN4,"InChI=1S/C18H19FN4/c19-16-5-1-2-6-17(16)23-10-8-22(9-11-23)13-14-12-21-18-15(14)4-3-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)",C1CN(CCN1CC2=CNC3=C2C=CC=N3)C4=CC=CC=C4F,OOKNJSVAHXTYKL-UHFFFAOYSA-N,6,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
22088197,Carboxyethyllysine,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c10-5-2-1-3-7(9(14)15)11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)/t7-/m0/s1",C(CCN)C[C@@H](C(=O)O)NCCC(=O)O,UENLDOJJKXLRJI-ZETCQYMHSA-N,4,-5.5,6,NA,NA,2,NA,6,1,1,447,NA,NA,149,NA,447,75,75,5,16
22120529,(Thio)urea,92.12,CH4N2OS,"InChI=1S/CH4N2OS/c2-1(4)3-5/h5H,(H3,2,3,4)",C(=O)(N)NS,SSGGNFYQMRDXFH-UHFFFAOYSA-N,2,-0.5,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,NA,NA,NA,1,2
22125732,"1,2,4-Trichloro-3-prop-1-ynoxybenzene",235.5,C9H5Cl3O,"InChI=1S/C9H5Cl3O/c1-2-5-13-9-7(11)4-3-6(10)8(9)12/h3-4H,1H3",CC#COC1=C(C=CC(=C1Cl)Cl)Cl,RTSZQXSYCGBHMO-UHFFFAOYSA-N,2,4.7,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
22134166,Calpain Inhibitor VI,372.5,C17H25FN2O4S,"InChI=1S/C17H25FN2O4S/c1-11(2)9-14(10-21)19-17(22)16(12(3)4)20-25(23,24)15-7-5-13(18)6-8-15/h5-8,10-12,14,16,20H,9H2,1-4H3,(H,19,22)",CC(C)CC(C=O)NC(=O)C(C(C)C)NS(=O)(=O)C1=CC=C(C=C1)F,WSJWUIDLGZAXID-UHFFFAOYSA-N,4,3,1,NA,NA,1,NA,4,1,NA,78,NA,NA,78,NA,312,78,NA,4,7
22135565,"Pyridine-2,3,4-triamine",124.14,C5H8N4,"InChI=1S/C5H8N4/c6-3-1-2-9-5(8)4(3)7/h1-2H,7H2,(H4,6,8,9)",C1=CN=C(C(=C1N)N)N,APXBXAJWVZTKSE-UHFFFAOYSA-N,3,-0.9,2,1,NA,NA,NA,3,NA,NA,172,86,NA,NA,NA,258,NA,NA,3,6
22141688,"2-Propenamide, N,N'-[oxybis(methylene)]bis-",184.19,C8H12N2O3,"InChI=1S/C8H12N2O3/c1-3-7(11)9-5-13-6-10-8(12)4-2/h3-4H,1-2,5-6H2,(H,9,11)(H,10,12)",C=CC(=O)NCOCNC(=O)C=C,FOGSDLLFGSNQCW-UHFFFAOYSA-N,6,0.1,2,8,NA,1,NA,NA,NA,NA,139,555,NA,69,NA,NA,NA,NA,3,11
22169421,"1,3-Dibenzylisoquinoline",309.4,C23H19N,"InChI=1S/C23H19N/c1-3-9-18(10-4-1)15-21-17-20-13-7-8-14-22(20)23(24-21)16-19-11-5-2-6-12-19/h1-14,17H,15-16H2",C1=CC=C(C=C1)CC2=CC3=CC=CC=C3C(=N2)CC4=CC=CC=C4,BJWWOUUGCAPHOV-UHFFFAOYSA-N,4,6,7,1,NA,NA,NA,5,NA,NA,444,63,NA,NA,NA,317,NA,NA,3,13
22178808,alpha-GalCer;KRN7000,858.3,C50H99NO9,"InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCCCCCCCCCCCC)O)O,VQFKFAKEUMHBLV-UHFFFAOYSA-N,4,16,NA,NA,1,NA,NA,3,1,NA,NA,NA,56,NA,NA,168,56,NA,3,5
22179237,5-Oxo-L-prolyl-L-phenylalanyl-L-phenylalanyl-L-prolyl-L-leucyl-L-methioninamide,763.9,C39H53N7O7S,"InChI=1S/C39H53N7O7S/c1-24(2)21-29(36(50)42-27(34(40)48)18-20-54-3)44-38(52)32-15-10-19-46(32)39(53)31(23-26-13-8-5-9-14-26)45-37(51)30(22-25-11-6-4-7-12-25)43-35(49)28-16-17-33(47)41-28/h4-9,11-14,24,27-32H,10,15-23H2,1-3H3,(H2,40,48)(H,41,47)(H,42,50)(H,43,49)(H,44,52)(H,45,51)",CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C4CCC(=O)N4,UUZURPUIMYJOIL-UHFFFAOYSA-N,3,2.8,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,1,2
22185901,Maleimide-thiol,129.139,C4H3NO2S,"InChI=1S/C4H3NO2S/c6-3-1-2-4(7)5(3)8/h1-2,8H",C1=CC(=O)N(C1=O)S,XFKSLINPMJIYFX-UHFFFAOYSA-N,2,0,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
22212646,N-Acetyl methionine amide,190.27,C7H14N2O2S,"InChI=1S/C7H14N2O2S/c1-5(10)9-7(11)6(8)3-4-12-2/h6H,3-4,8H2,1-2H3,(H,9,10,11)/t6-/m0/s1",CC(=O)NC(=O)[C@H](CCSC)N,OIRDKWJJMSJIEY-LURJTMIESA-N,2,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
22214888,4-Fluoroproline,133.12,C5H8FNO2,"InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3?,4-/m0/s1",C1[C@H](NCC1F)C(=O)O,ZIWHMENIDGOELV-BKLSDQPFSA-N,4,-2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
22217624,Cativic acid,306.5,C20H34O2,"InChI=1S/C20H34O2/c1-14(13-18(21)22)7-9-16-15(2)8-10-17-19(3,4)11-6-12-20(16,17)5/h8,14,16-17H,6-7,9-13H2,1-5H3,(H,21,22)/t14-,16-,17-,20+/m0/s1",CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H](C)CC(=O)O)(CCCC2(C)C)C,FEENGIUGOPKQTF-JWWIWJDOSA-N,3,6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
22228376,"3-[(E)-(1-Methyl-1H-indole-3-yl)methylene]-2,3-dihydro-1H-pyrrolo[3,2-b]pyridine-2-one",275.3,C17H13N3O,"InChI=1S/C17H13N3O/c1-20-10-11(12-5-2-3-7-15(12)20)9-13-16-14(19-17(13)21)6-4-8-18-16/h2-10H,1H3,(H,19,21)/b13-9+",CN1C=C(C2=CC=CC=C21)/C=C/3\\C4=C(C=CC=N4)NC3=O,NXNQLECPAXXYTR-UKTHLTGXSA-N,4,1.9,1,NA,NA,1,NA,2,NA,NA,82,NA,NA,82,NA,164,NA,NA,3,4
22242694,Iodobenzyl bromide,296.93,C7H6BrI,"InChI=1S/C7H6BrI/c8-7(9)6-4-2-1-3-5-6/h1-5,7H",C1=CC=C(C=C1)C(Br)I,OHRZXIJYFUZSJQ-UHFFFAOYSA-N,2,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
22245467,Acevaltratum,480.5,C24H32O10,"InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3",CC(C)CC(=O)OC1C2C(=CC(C23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C,FWKBQAVMKVZEOT-UHFFFAOYSA-N,7,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
22245705,"4-((4-(2-((4-Amino-2,3,5,6-tetramethylphenyl)amino)-N-methylacetamido)piperidin-1-yl)methyl)benzamide",451.6,C26H37N5O2,"InChI=1S/C26H37N5O2/c1-16-18(3)25(19(4)17(2)24(16)27)29-14-23(32)30(5)22-10-12-31(13-11-22)15-20-6-8-21(9-7-20)26(28)33/h6-9,22,29H,10-15,27H2,1-5H3,(H2,28,33)",CC1=C(C(=C(C(=C1N)C)C)NCC(=O)N(C)C2CCN(CC2)CC3=CC=C(C=C3)C(=O)N)C,KCODNOOPOPTZMO-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
22253792,"D-Glucose,6-deoxy-6-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-",342.26,C12H14N4O8,"InChI=1S/C12H14N4O8/c17-4-8(19)12(21)11(20)7(18)3-13-5-1-2-6(16(22)23)10-9(5)14-24-15-10/h1-2,4,7-8,11-13,18-21H,3H2",C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCC(C(C(C(C=O)O)O)O)O,DEPMSUUWSGUYKQ-UHFFFAOYSA-N,3,-1.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
22257099,"1-Methyl-4-phenyl-1,2,3,4-tetrahydropyridine",173.25,C12H15N,"InChI=1S/C12H15N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7,9,12H,8,10H2,1H3",CN1CCC(C=C1)C2=CC=CC=C2,YASMGYARGQWLLO-UHFFFAOYSA-N,2,2.8,NA,NA,NA,9,NA,8,5,NA,NA,NA,NA,753,NA,669,418,NA,3,22
22286801,Aminohexanethiol,133.26,C6H15NS,"InChI=1S/C6H15NS/c1-2-3-4-5-6(7)8/h6,8H,2-5,7H2,1H3",CCCCCC(N)S,JHGWWHOLBSCWNL-UHFFFAOYSA-N,2,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
22290139,4-Methylimidazol-2-one,96.09,C4H4N2O,"InChI=1S/C4H4N2O/c1-3-2-5-4(7)6-3/h2H,1H3",CC1=NC(=O)N=C1,JMVQFRFKXOIRBI-UHFFFAOYSA-N,2,-0.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
22291138,2-(Chloromethyl)benzamide,169.61,C8H8ClNO,"InChI=1S/C8H8ClNO/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H2,10,11)",C1=CC=C(C(=C1)CCl)C(=O)N,OICLEVFBKLRJAU-UHFFFAOYSA-N,2,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
22295036,Pregnan-3beta-ol,304.5,C21H36O,"InChI=1S/C21H36O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h14-19,22H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19-,20+,21-/m0/s1",CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)C,CEBZORSAHLSRQW-KGUJKMRHSA-N,2,6.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
22295359,Furostanol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(16-28)8-11-23-18(2)25-24(29-23)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h17-25,28H,5-16H2,1-4H3/t17?,18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCCC5)C)C)OC1CCC(C)CO,VTDHWTKIIMFVPT-QWIGTTJDSA-N,2,8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
22311391,N-[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide,361.4,C22H23N3O2,"InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)",C1CN2CCC1C(C2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4,OXKRFEWMSWPKKV-UHFFFAOYSA-N,5,3.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
22321203,6-Dehydrogingerdione,290.4,C17H22O4,"InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12-",CCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\\O,FZWNRFAUDBWSKY-QNQPVOBRSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
22338867,1-(2-Pyridinyl)isoquinoline,206.24,C14H10N2,InChI=1S/C14H10N2/c1-2-6-12-11(5-1)8-10-16-14(12)13-7-3-4-9-15-13/h1-10H,C1=CC=C2C(=C1)C=CN=C2C3=CC=CC=N3,CJEZLXXESOYJHS-UHFFFAOYSA-N,2,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
22341583,"1,5-Bis(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazole",379.3,C18H16F3N3O3,"InChI=1S/C18H16F3N3O3/c1-25-14-7-3-12(4-8-14)16-22-17(27-11-18(19,20)21)23-24(16)13-5-9-15(26-2)10-6-13/h3-10H,11H2,1-2H3",COC1=CC=C(C=C1)C2=NC(=NN2C3=CC=C(C=C3)OC)OCC(F)(F)F,YBEGHAAVDAFSSE-UHFFFAOYSA-N,4,4.7,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
22380809,"4-(Imidazo[1,2-a]pyridin-2-yl)-N,N-dimethylaniline",237.3,C15H15N3,"InChI=1S/C15H15N3/c1-17(2)13-8-6-12(7-9-13)14-11-18-10-4-3-5-15(18)16-14/h3-11H,1-2H3",CN(C)C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2,QOULJXYVKZMPDM-UHFFFAOYSA-N,5,3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
22382373,Chloro formate,80.47,CHClO2,InChI=1S/CHClO2/c2-4-1-3/h1H,C(=O)OCl,FZFAMSAMCHXGEF-UHFFFAOYSA-N,2,0.9,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
22392424,"17-(2-Hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol",476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3",CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-UHFFFAOYSA-N,4,5.9,2,2,1,NA,NA,4,NA,NA,138,138,69,NA,NA,276,NA,NA,4,9
22413804,Tetrahydroimidazopyridine,123.16,C6H9N3,"InChI=1S/C6H9N3/c1-2-5-6(7-3-1)9-4-8-5/h1-3,6-9H,4H2",C1NC2C(=CC=CN2)N1,FOCKIYZLSZKVDH-UHFFFAOYSA-N,2,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
22446951,Phospholenol,102.07,C4H7OP,"InChI=1S/C4H7OP/c5-6-3-1-2-4-6/h1,3,5H,2,4H2",C1CP(C=C1)O,HVKDQJQJRNDOCX-UHFFFAOYSA-N,2,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
22447551,"[2-[2-[3-(1H-Benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate",491.6,C30H38FN3O2,"InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)",CC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F,VHHVPDKNKPNKHY-UHFFFAOYSA-N,0,6.3,2,1,NA,1,NA,1,NA,NA,154,77,NA,77,NA,77,NA,NA,4,5
22492783,2-(Aminophosphono)valeric acid,197.13,C5H12NO5P,"InChI=1S/C5H12NO5P/c1-2-3-4(5(7)8)12(9,10)11-6/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)",CCCC(C(=O)O)P(=O)(O)ON,GSNPDHKOFRJWKY-UHFFFAOYSA-N,2,-3.2,1,NA,NA,1,NA,1,NA,NA,78,NA,NA,78,NA,78,NA,NA,3,3
22507204,Dihydroxythiadiazole,118.12,C2H2N2O2S,"InChI=1S/C2H2N2O2S/c5-1-2(6)7-4-3-1/h4H,(H,3,5)",C1(=O)C(=O)SNN1,PZWGPRQVKJVQSE-UHFFFAOYSA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
22507438,"2',3',4'-Trihydroxyflavone",270.24,C15H10O5,"InChI=1S/C15H10O5/c16-10-6-5-9(14(18)15(10)19)13-7-11(17)8-3-1-2-4-12(8)20-13/h1-7,16,18-19H",C1=CC=C2C(=C1)C(=O)C=C(O2)C3=C(C(=C(C=C3)O)O)O,JJAXTFSPCLZPIW-UHFFFAOYSA-N,6,2.5,1,NA,NA,2,NA,3,NA,NA,84,NA,NA,168,NA,252,NA,NA,3,6
22508268,13-Hydroperoxyoctadecadienoic acid,312.4,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h8,10,13,16-17,21H,2-7,9,11-12,14-15H2,1H3,(H,19,20)/b10-8+,16-13+",CCCCCC(CCCCCCC/C=C/C=C/C(=O)O)OO,QEUHXYPYKZKYFW-ZQHUEGGHSA-N,4,5.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
22524140,"[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21R,23R,25S)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C\\C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-MEBWOBETSA-N,8,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
22525209,Ketek (TN),812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27-,28+,29-,32+,33+,36-,37-,38-,40+,42-,43-/m1/s1",CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-UJTBCPHMSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
22559443,"(4E,7E)-1,5,9,9-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene",220.35,C15H24O,"InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8-",C/C/1=C/CCC2(C(O2)CC(/C=C\\C1)(C)C)C,RKQDKXOBRXTSFS-QZFXXANLSA-N,3,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
22559856,3-Hydroxy-5-methylisoxazole-4-propionic acid,171.15,C7H9NO4,"InChI=1S/C7H9NO4/c1-4-5(2-3-6(9)10)7(11)8-12-4/h2-3H2,1H3,(H,8,11)(H,9,10)",CC1=C(C(=O)NO1)CCC(=O)O,VOUZLOAKKHFAOZ-UHFFFAOYSA-N,2,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
22603598,Hydrazino nicotinate,153.14,C6H7N3O2,"InChI=1S/C6H7N3O2/c7-9-11-6(10)5-2-1-3-8-4-5/h1-4,9H,7H2",C1=CC(=CN=C1)C(=O)ONN,OCYPIYITFZYSOT-UHFFFAOYSA-N,2,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
22613926,"9-[4-(Chloromethyl)phenyl]-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-xantheno[2,3,4-ij:5,6,7-i'j']diquinolizine-18-ium",496.1,C32H32ClN2O,"InChI=1S/C32H32ClN2O/c33-19-20-9-11-21(12-10-20)28-26-17-22-5-1-13-34-15-3-7-24(29(22)34)31(26)36-32-25-8-4-16-35-14-2-6-23(30(25)35)18-27(28)32/h9-12,17-18H,1-8,13-16,19H2/q+1",C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=CC=C(C=C8)CCl)CCC7,PRUHJKMACIKBNI-UHFFFAOYSA-N,2,5.1,4,1,NA,4,NA,11,1,NA,261,65,NA,261,NA,717,65,NA,5,21
22623660,7-Nitroquinoxaline-6-carbonitrile,200.15,C9H4N4O2,InChI=1S/C9H4N4O2/c10-5-6-3-7-8(12-2-1-11-7)4-9(6)13(14)15/h1-4H,C1=CN=C2C=C(C(=CC2=N1)C#N)[N+](=O)[O-],DNZNQKCREPTWAX-UHFFFAOYSA-N,2,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
22648889,"1,5-Benzoxazepine",145.16,C9H7NO,InChI=1S/C9H7NO/c1-2-5-9-8(4-1)10-6-3-7-11-9/h1-7H,C1=CC=C2C(=C1)N=CC=CO2,RAVKDBINTWOXDN-UHFFFAOYSA-N,2,1.2,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
22665302,7-Amino-4-carbamoylmethylcoumarin,218.21,C11H10N2O3,"InChI=1S/C11H10N2O3/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5H,3,12H2,(H2,13,14)",C1=CC2=C(C=C1N)OC(=O)C=C2CC(=O)N,NTQCWVJNMKBKFB-UHFFFAOYSA-N,4,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
22713107,(Sulfanylamino)urea,107.14,CH5N3OS,"InChI=1S/CH5N3OS/c2-1(5)3-4-6/h4,6H,(H3,2,3,5)",C(=O)(N)NNS,SIHDPKAXUCHRDH-UHFFFAOYSA-N,2,-0.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
22714632,Iminooxazoline,84.08,C3H4N2O,"InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h2,4H,1H2",C1C(=N)N=CO1,ABADODUDZVUJQR-UHFFFAOYSA-N,2,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
22715020,"10-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde",1223.3,C58H94O27,"InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3",CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C,MAEBCGDGGATMSC-UHFFFAOYSA-N,6,-2.7,58,10,2,12,NA,41,2,NA,2737,472,94,566,NA,1935,94,NA,6,125
22717649,2H-Pyran-2-imine,95.1,C5H5NO,"InChI=1S/C5H5NO/c6-5-3-1-2-4-7-5/h1-4,6H",C1=CC(=N)OC=C1,QJNIMNXDZQSLRV-UHFFFAOYSA-N,3,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
22737159,Flavan-3-ol gallate,378.4,C22H18O6,"InChI=1S/C22H18O6/c23-16-10-15(11-17(24)20(16)25)22(26)28-19-12-14-8-4-5-9-18(14)27-21(19)13-6-2-1-3-7-13/h1-11,19,21,23-25H,12H2",C1C(C(OC2=CC=CC=C21)C3=CC=CC=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O,CFGCVSCATFZPPH-UHFFFAOYSA-N,2,4,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
22741524,n-Propylnoraporphine,263.4,C19H21N,"InChI=1S/C19H21N/c1-2-11-20-12-10-14-7-5-9-17-16-8-4-3-6-15(16)13-18(20)19(14)17/h3-9,18H,2,10-13H2,1H3",CCCN1CCC2=C3C1CC4=CC=CC=C4C3=CC=C2,YUSPOIGOKXQAJK-UHFFFAOYSA-N,2,4.4,NA,NA,NA,5,NA,NA,1,NA,NA,NA,NA,423,NA,NA,85,NA,2,6
22789047,(R)-2-Amino-3-(2-propynylthio)propanoic Acid,159.21,C6H9NO2S,"InChI=1S/C6H9NO2S/c1-2-3-10-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1",C#CCSC[C@@H](C(=O)O)N,JAKVEOCMEMGHGB-YFKPBYRVSA-N,5,-2.6,5,NA,NA,NA,NA,1,NA,NA,391,NA,NA,NA,NA,78,NA,NA,2,6
22801374,(S)-2-Amino-3-mercaptopropanethioic acid,137.23,C3H7NOS2,"InChI=1S/C3H7NOS2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H,5,7)/t2-/m0/s1",C([C@@H](C(=O)S)N)S,BUTXNGJCCCGNMV-REOHCLBHSA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
22805649,delta1-Tetrahydrocannabiorcol,258.35,C17H22O2,"InChI=1S/C17H22O2/c1-10-5-6-13-12(7-10)16-14(18)8-11(2)9-15(16)19-17(13,3)4/h7-9,12-13,18H,5-6H2,1-4H3/t12-,13-/m1/s1",CC1=C[C@@H]2[C@@H](CC1)C(OC3=CC(=CC(=C23)O)C)(C)C,WIDIPARNVYRVNW-CHWSQXEVSA-N,4,4.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
22813388,N-Propyl-9-oxaergoline,256.339,C16H20N2O,"InChI=1S/C16H20N2O/c1-2-6-18-7-8-19-16-12-4-3-5-13-15(12)11(10-17-13)9-14(16)18/h3-5,10,14,16-17H,2,6-9H2,1H3/t14-,16-/m1/s1",CCCN1CCO[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34,QZLSEITWUMZHSJ-GDBMZVCRSA-N,8,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
22827122,"3,6-Dihydroxycholan-24-oic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15?,16+,17-,18+,19+,20?,21?,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4[C@@]3(CCC(C4)O)C)O)C,DGABKXLVXPYZII-NRYALLOPSA-N,5,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
22833497,3-Chloro-4-ethoxyphenylboronicacid,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23?,26-,28+,30-,31?,32-,33-,34?,35-,36+,37+,38?/m1/s1",CC1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H](C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-NFBCHPIGSA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
22833507,beta-(Alanyl)-L-histidine,226.23,C9H14N4O3,"InChI=1S/C9H14N4O3/c1-4(10)8(14)6(7(11)9(15)16)5-2-12-3-13-5/h2-4,6-7H,10-11H2,1H3,(H,12,13)(H,15,16)/t4-,6?,7-/m0/s1",C[C@@H](C(=O)C(C1=CN=CN1)[C@@H](C(=O)O)N)N,IUMDMUUFPQAZJY-GUJSIPDISA-N,2,-4.3,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
22833534,Glucosylsphingosine,461.6,C24H47NO7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18?,19?,20-,21-,22+,23-,24?/m1/s1",CCCCCCCCCCCCC/C=C/C(C(COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O,HHJTWTPUPVQKNA-KEVGHMQTSA-N,6,3.7,NA,2,NA,23,NA,22,8,6,NA,132,NA,1524,NA,1457,530,397,5,61
22833547,Iodothyronine,399.18,C15H14INO4,"InChI=1S/C15H14INO4/c16-17-14(15(19)20)9-10-1-5-12(6-2-10)21-13-7-3-11(18)4-8-13/h1-8,14,17-18H,9H2,(H,19,20)/t14-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)NI)OC2=CC=C(C=C2)O,VSWSDTLXDWESGZ-AWEZNQCLSA-N,2,0.6,NA,1,NA,NA,NA,3,NA,NA,NA,60,NA,NA,NA,180,NA,NA,2,4
22833566,25-Hydroxycalciferol,412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25?,26+,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)C1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,KJKIIUAXZGLUND-BJWBXCNSSA-N,7,6,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
22833567,Tetrahydroprogesterone,318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14?,15-,16+,17-,18+,19+,20+,21-/m1/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-JMTGGFPBSA-N,7,4.9,62,8,NA,17,NA,77,2,NA,3390,437,NA,930,NA,4210,109,NA,5,166
22834549,omega Conopeptide GVIA (Conus);SNX124;SNX-124;SNX 124,3037.4,C120H182N38O43S6,InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(16,CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC(=O)C4CSSCC(C(=O)NC(C(=O)N5CC(CC5C(=O)N1)O)CO)NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C6CC(CN6C(=O)C(NC(=O)C(NC(=O)C(CSSCC(C(=O)NC(C(=O)NC(C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)C(C)O)CCCCN)CCCNC(=N)N)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O,FDQZTPPHJRQRQQ-UHFFFAOYSA-N,5,-15.8,6,NA,NA,4,NA,8,2,NA,360,NA,NA,240,NA,480,120,NA,4,20
22836443,"[(2R,3S,4R)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-JZTNDRMVSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
22836600,"3-[(1R,2S,3S,5Z,7S,8S,13S,17R,18R)-2,7,18-Tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide",932.2,C48H73N11O8,"InChI=1S/C48H73N11O8/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67)/b30-19?,39-24?,42-25-/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+/m1/s1",C/C/1=C/2\\[C@@]([C@@H](C(=CC3=NC(=C(C4=NC([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)N2)CCC(=O)N)(C)CC(=O)N,YWEKGBYEWARIKA-ZEESYBLXSA-N,0,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
22841634,5'-Aza-2'-deoxycytidine,228.21,C8H12N4O4,"InChI=1S/C8H12N4O4/c9-5-1-2-12(8(14)10-5)6-3-4(13)7(11-15)16-6/h1-2,4,6-7,11,13,15H,3H2,(H2,9,10,14)/t4-,6+,7-/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)NO)O,FICVQGAXQTVNNK-JHYUDYDFSA-N,2,-1.9,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
22842006,"2-[(Z)-[1-(2-Amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m1/s1",C[C@@H]1[C@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\\OC(C)(C)C(=O)O)/C2=CSC(=N2)N,WZPBZJONDBGPKJ-NACOFCMISA-N,9,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
22842119,Synapton,275.35,C15H21N3O2,"InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-9-10(5-6-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m0/s1",C[C@]12CCN([C@H]1N(C3=C2C=CC(=C3)OC(=O)NC)C)C,MMOXEBRJMNEVDF-DZGCQCFKSA-N,2,0.7,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
22849991,"N-(5,7-Dimethyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinolin-9-yl)-2,2-dimethyl-propionamide",339.5,C21H29N3O,"InChI=1S/C21H29N3O/c1-12-15-10-18-16(14-7-6-8-17(22-12)19(14)15)9-13(11-24(18)5)23-20(25)21(2,3)4/h6-8,13,16,18,22H,9-11H2,1-5H3,(H,23,25)/t13-,16?,18+/m0/s1",CC1=C2C[C@@H]3C(C[C@@H](CN3C)NC(=O)C(C)(C)C)C4=C2C(=CC=C4)N1,ZNMWUMGOSWLWOH-HDUJFRAXSA-N,8,3.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,1,1
22851969,d3-Dopamine,156.2,C8H11NO2,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i4D/hD2",[2H]C(CC1=CC(=C(C=C1)O)O)N([2H])[2H],VYFYYTLLBUKUHU-JJBFAFJOSA-N,2,-1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
22857281,Dopamine-d4,157.2,C8H11NO2,"InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/i4D2/hD2",[2H]C([2H])(CC1=CC(=C(C=C1)O)O)N([2H])[2H],VYFYYTLLBUKUHU-BZDFBPEFSA-N,2,-1,7,3,NA,22,1,7,6,NA,418,179,NA,1314,60,418,358,NA,6,46
22863191,Nitrophenylalanine,210.19,C9H10N2O4,"InChI=1S/C9H10N2O4/c12-9(13)8(10-11(14)15)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,12,13)/t8-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)N[N+](=O)[O-],OPOTYPXOKUZEKY-QMMMGPOBSA-N,2,2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
22895896,Poloxamer,162.23,C8H18O3,"InChI=1S/C8H18O3/c1-3-5-11-8(2)7-10-6-4-9/h8-9H,3-7H2,1-2H3",CCCOC(C)COCCO,CTKXFMQHOOWWEB-UHFFFAOYSA-N,5,0.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,73,NA,NA,73,NA,NA,2,2
22909570,"3-(4,5-Dimethylthiazole-2-yl)-3,5-diphenyl-3H-tetrazole-3-ium",334.4,C18H16N5S,"InChI=1S/C18H16N5S/c1-13-14(2)24-18(19-13)23(16-11-7-4-8-12-16)21-17(20-22-23)15-9-5-3-6-10-15/h3-12H,1-2H3/q+1",CC1=C(SC(=N1)[N+]2(N=C(N=N2)C3=CC=CC=C3)C4=CC=CC=C4)C,FTRAAWHZFYALHJ-UHFFFAOYSA-N,2,5.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
22928928,2-Fluoro-1H-indole,135.14,C8H6FN,"InChI=1S/C8H6FN/c9-8-5-6-3-1-2-4-7(6)10-8/h1-5,10H",C1=CC=C2C(=C1)C=C(N2)F,QISSVLCQDNIJCS-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
22976653,"9,10-Bis[N,N-di-(p-tolyl)-amino]anthracene",568.7,C42H36N2,"InChI=1S/C42H36N2/c1-29-13-21-33(22-14-29)43(34-23-15-30(2)16-24-34)41-37-9-5-7-11-39(37)42(40-12-8-6-10-38(40)41)44(35-25-17-31(3)18-26-35)36-27-19-32(4)20-28-36/h5-28H,1-4H3",CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=C4C=CC=CC4=C(C5=CC=CC=C53)N(C6=CC=C(C=C6)C)C7=CC=C(C=C7)C,FWXNJWAXBVMBGL-UHFFFAOYSA-N,5,12.4,2,NA,NA,NA,NA,13,NA,NA,148,NA,NA,NA,NA,961,NA,NA,2,15
23055187,5-Iodo-2-methoxybenzamide,277.06,C8H8INO2,"InChI=1S/C8H8INO2/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H2,10,11)",COC1=C(C=C(C=C1)I)C(=O)N,RWODPJHPLDEUKT-UHFFFAOYSA-N,4,1.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
23089656,"4,5-Dihydroxycyclohex-1-enecarboxylic acid",158.15,C7H10O4,"InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1,5-6,8-9H,2-3H2,(H,10,11)",C1C=C(CC(C1O)O)C(=O)O,ZJFDZKAGRTZFDZ-UHFFFAOYSA-N,2,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
23105639,"1,8-Bis(tetramethylguanidino)naphthalene",354.5,C20H30N6,"InChI=1S/C20H30N6/c1-21-19(23(3)4)25(7)16-13-9-11-15-12-10-14-17(18(15)16)26(8)20(22-2)24(5)6/h9-14H,1-8H3",CN=C(N(C)C)N(C)C1=CC=CC2=C1C(=CC=C2)N(C)C(=NC)N(C)C,TXYQMVROVVJZHJ-UHFFFAOYSA-N,3,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
23111554,Poly(lactic acid-co-glycolic acid),148.11,C5H8O5,"InChI=1S/C5H8O5/c1-3(5(8)9)10-4(7)2-6/h3,6H,2H2,1H3,(H,8,9)",CC(C(=O)O)OC(=O)CO,HKVBZVITUCIVRZ-UHFFFAOYSA-N,4,-0.5,20,NA,NA,11,NA,20,NA,NA,1028,NA,NA,565,NA,1028,NA,NA,3,51
23119574,"Dipyrido[3,2-a:3',2'-e][1,4]diazepin-6-one",210.19,C11H6N4O,InChI=1S/C11H6N4O/c16-11-7-3-1-5-12-9(7)15-10-8(14-11)4-2-6-13-10/h1-6H,C1=CC2=C(N=C1)N=C3C(=NC2=O)C=CC=N3,PNOWAIXMXHHWFQ-UHFFFAOYSA-N,2,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
23122162,Pyrrolopyrimidinone,133.11,C6H3N3O,InChI=1S/C6H3N3O/c10-6-8-3-5-4(9-6)1-2-7-5/h1-3H,C1=CN=C2C1=NC(=O)N=C2,DXVAQZJPPDWTNY-UHFFFAOYSA-N,2,-0.6,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
23232014,A-740003,474.6,C26H30N6O3,"InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)",CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(/NC#N)\\NC2=CC=CC3=C2C=CC=N3,PUHSRMSFDASMAE-UHFFFAOYSA-N,8,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
23241800,"(1R,4Br,5R,6aR,10aR,10bR,12aR)-1-(Furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-3,4b,5,6,6a,7,8,10a,10b,11,12,12a-dodecahydro-1H-naphtho[2,1-f]isochromen-5-yl acetate",466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16(29)33-22-13-19-25(2,3)21(30)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)14-23(31)34-24(27)17-9-12-32-15-17/h8-9,11-12,14-15,18-19,22,24H,7,10,13H2,1-6H3/t18-,19+,22-,24+,26-,27-,28-/m1/s1",CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)O[C@H]([C@@]4(CC3)C)C5=COC=C5)C)C,VOUDTVRGPAGHGA-SQIPALKSSA-N,6,4.6,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
23247763,Tetrahydroaplysulphurin,376.5,C22H32O5,"InChI=1S/C22H32O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h12,14,17,19-20H,6-11H2,1-5H3/t12-,14-,17-,19-,20-,22+/m1/s1",C[C@@H]1C2=C(CC[C@@H]3[C@H]2[C@@H](O[C@H]3OC(=O)C)OC1=O)[C@]4(CCCC(C4)(C)C)C,LYEXPFKXURJWNG-MEYBLWIUSA-N,5,4.6,2,NA,NA,NA,NA,2,NA,NA,175,NA,NA,NA,NA,175,NA,NA,2,4
23252258,Balanophonin,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1",COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/C=O,GWCSSLSMGCFIFR-LNFBDUAVSA-N,6,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
23259238,"Pyrazolo[1,5-b]pyridazine",119.12,C6H5N3,InChI=1S/C6H5N3/c1-2-6-3-5-8-9(6)7-4-1/h1-5H,C1=CC2=CC=NN2N=C1,CXHVEWNQMCXEGM-UHFFFAOYSA-N,4,0.6,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
23259916,Lycorin-2-one,305.75,C16H16ClNO3,"InChI=1S/C16H16ClNO3/c17-11-3-8-1-2-18-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)18)16(11)19/h3-5,11,14-16,19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1",C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)Cl)OCO4,IXMUKRFOOZSADC-DANNLKNASA-N,3,1.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
23273810,"5h-Indeno[1,2-c]pyridazin-5-one",182.18,C11H6N2O,InChI=1S/C11H6N2O/c14-11-8-4-2-1-3-7(8)10-9(11)5-6-12-13-10/h1-6H,C1=CC=C2C(=C1)C3=C(C2=O)C=CN=N3,MNGSKNUHZZSDIM-UHFFFAOYSA-N,5,1,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
23275016,"N-[2,4-Dibromo-6-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazol-2-amine",386.99,C10H8Br2F3N3,"InChI=1S/C10H8Br2F3N3/c11-5-3-6(10(13,14)15)8(7(12)4-5)18-9-16-1-2-17-9/h3-4H,1-2H2,(H2,16,17,18)",C1CN=C(N1)NC2=C(C=C(C=C2Br)Br)C(F)(F)F,XVKIWKUBZBAGIX-UHFFFAOYSA-N,3,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
23282587,Azabicyclooctane,223.4,C15H29N,"InChI=1S/C15H29N/c1-3-7-11-15(12-8-4-1)16-13-9-5-2-6-10-14-16/h15H,1-14H2",C1CCCC(CCC1)N2CCCCCCC2,QUIJMHDIAFOPRK-UHFFFAOYSA-N,2,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
23282825,"3,8-Diazabicyclo[4.2.0]octane",112.17,C6H12N2,"InChI=1S/C6H12N2/c1-2-7-4-6-5(1)3-8-6/h5-8H,1-4H2",C1CNCC2C1CN2,CPGFQLIXICGYSN-UHFFFAOYSA-N,3,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
23290975,"4,1-Benzothiazepine",161.23,C9H7NS,InChI=1S/C9H7NS/c1-2-4-9-8(3-1)7-11-6-5-10-9/h1-7H,C1=CC2=CSC=CN=C2C=C1,IIFAAUCAJOOMJH-UHFFFAOYSA-N,3,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
23305550,"(1R,2R,4R,5Z,13S,16Z)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34?,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)(C4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-SLONNQRXSA-N,4,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
23400779,N(6)-(1-Carboxyethyl)-L-lysine,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1",CC(C(=O)O)NCCCC[C@@H](C(=O)O)N,XCYPSOHOIAZISD-MLWJPKLSSA-N,4,-5,4,1,NA,NA,NA,3,NA,NA,310,77,NA,NA,NA,232,NA,NA,3,8
23421211,Aminoethylphosphonate,123.05,C2H6NO3P,"InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/p-2",C(CP(=O)([O-])[O-])N,QQVDJLLNRSOCEL-UHFFFAOYSA-L,2,-5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
23422317,"3,4-Dihydropteridin-2(1H)-one",150.14,C6H6N4O,"InChI=1S/C6H6N4O/c11-6-9-3-4-5(10-6)8-2-1-7-4/h1-2H,3H2,(H2,8,9,10,11)",C1C2=NC=CN=C2NC(=O)N1,WEVWMDXKENHVCZ-UHFFFAOYSA-N,3,-1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
23424711,"Ent-4beta,10alpha-Dihydroxyaromadendrane",238.37,C15H26O2,"InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m0/s1",C[C@@]1(CC[C@H]2[C@H](C2(C)C)[C@@H]3[C@@H]1CC[C@@]3(C)O)O,DWNPMJOWAWGIMM-KPRRGPHJSA-N,4,2.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
23425134,Furanoquinone,338.4,C22H26O3,"InChI=1S/C22H26O3/c1-15(8-9-19-13-21(23)18(4)12-22(19)24)6-5-7-16(2)10-20-11-17(3)14-25-20/h7-8,11-14H,5-6,9-10H2,1-4H3/b15-8+,16-7+",CC1=CC(=O)C(=CC1=O)C/C=C(\\C)/CC/C=C(\\C)/CC2=CC(=CO2)C,UZMJOLAEXGRYDX-ANSQBLEFSA-N,3,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
23425203,Schembl21307962,165.23,C10H15NO,"InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/t8-,10?/m0/s1",CC(=O)C1=CCC[C@H]2CCC1N2,SGNXVBOIDPPRJJ-PEHGTWAWSA-N,10,0.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
23425614,Sarcophytonin A,286.5,C20H30O,"InChI=1S/C20H30O/c1-15-7-5-9-16(2)11-12-19-18(4)14-21-20(19)13-17(3)10-6-8-15/h8-9,13,20H,5-7,10-12,14H2,1-4H3/b15-8+,16-9+,17-13+",C/C/1=C\\CC/C(=C/C2C(=C(CO2)C)CC/C(=C/CC1)/C)/C,REIZGKBBDMCFBK-KQZOUPBZSA-N,1,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
23425626,Neoechinulin B,321.4,C19H19N3O2,"InChI=1S/C19H19N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10-",CC(C)(C=C)C1=C(C2=CC=CC=C2N1)/C=C\\3/C(=O)NC(=C)C(=O)N3,GVVVEKSVCAGUTP-GDNBJRDFSA-N,5,3.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
23425628,Cryptoechinuline A,389.5,C24H27N3O2,"InChI=1S/C24H27N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-11-10-16(9-8-14(2)3)12-19(17)26-21/h7-8,10-13,26H,1,4,9H2,2-3,5-6H3,(H,25,29)(H,27,28)/b20-13-",CC(=CCC1=CC2=C(C=C1)C(=C(N2)C(C)(C)C=C)/C=C\\3/C(=O)NC(=C)C(=O)N3)C,WXWNIBJUIDHOOC-MOSHPQCFSA-N,3,5.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
23426771,"Bis(2,3,6-tribromo-4,5-dihydroxybenzyl) ether",735.6,C14H8Br6O5,"InChI=1S/C14H8Br6O5/c15-5-3(7(17)11(21)13(23)9(5)19)1-25-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2",C(C1=C(C(=C(C(=C1Br)Br)O)O)Br)OCC2=C(C(=C(C(=C2Br)Br)O)O)Br,BRLKFLGNILMDCZ-UHFFFAOYSA-N,5,5.8,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
23427220,Cystodytin G,387.4,C23H21N3O3,"InChI=1S/C23H21N3O3/c1-4-13(2)23(28)25-12-19(29-3)16-11-18(27)22-20-15(9-10-24-22)14-7-5-6-8-17(14)26-21(16)20/h4-11,19H,12H2,1-3H3,(H,25,28)/b13-4+",C/C=C(\\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)OC,JVXRZQHXFSTRRG-YIXHJXPBSA-N,4,2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
23427322,Xestoquinol Sulfate,400.4,C20H16O7S,"InChI=1S/C20H16O7S/c1-20-6-2-3-10-9-26-19(17(10)20)18(22)13-7-11-12(8-14(13)20)16(5-4-15(11)21)27-28(23,24)25/h4-5,7-9,21H,2-3,6H2,1H3,(H,23,24,25)/t20-/m0/s1",C[C@@]12CCCC3=COC(=C31)C(=O)C4=CC5=C(C=CC(=C5C=C24)OS(=O)(=O)O)O,QKHYRHPZLGLSHG-FQEVSTJZSA-N,3,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
23432640,Phosphocan,130.169,C7H15P,"InChI=1S/C7H15P/c1-2-4-6-8-7-5-3-1/h8H,1-7H2",C1CCCPCCC1,LZQUNGBRQFLSFM-UHFFFAOYSA-N,2,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
23433606,"11H-Pyrido[3,2-a]carbazole",218.25,C15H10N2,"InChI=1S/C15H10N2/c1-2-6-14-10(4-1)11-7-8-13-12(15(11)17-14)5-3-9-16-13/h1-9,17H",C1=CC=C2C(=C1)C3=C(N2)C4=C(C=C3)N=CC=C4,MALZYBOXBVXCSN-UHFFFAOYSA-N,2,3.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
23437654,Lpffd,637.7,C33H43N5O8,"InChI=1S/C33H43N5O8/c1-20(2)16-23(34)32(44)38-15-9-14-27(38)31(43)36-25(18-22-12-7-4-8-13-22)29(41)35-24(17-21-10-5-3-6-11-21)30(42)37-26(33(45)46)19-28(39)40/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H,35,41)(H,36,43)(H,37,42)(H,39,40)(H,45,46)",CC(C)CC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(=O)O)C(=O)O)N,RALAXQOLLAQGTI-UHFFFAOYSA-N,1,-1.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
23445602,(4-Isopropyl-phenyl)-carbamic acid,179.22,C10H13NO2,"InChI=1S/C10H13NO2/c1-7(2)8-3-5-9(6-4-8)11-10(12)13/h3-7,11H,1-2H3,(H,12,13)",CC(C)C1=CC=C(C=C1)NC(=O)O,LSHMLUZVIBKADU-UHFFFAOYSA-N,2,2.9,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,191,NA,191,96,NA,3,5
23529194,Spiropiperidine,525.7,C32H39N5O2,"InChI=1S/C32H39N5O2/c38-30(37-17-13-32(14-18-37)12-9-22-5-1-3-7-26(22)32)28(19-24-20-33-27-8-4-2-6-25(24)27)34-31(39)35-29-21-36-15-10-23(29)11-16-36/h1-8,20,23,28-29,33H,9-19,21H2,(H2,34,35,39)",C1CN2CCC1C(C2)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)N5CCC6(CCC7=CC=CC=C76)CC5,JUXAVSAMVBLDKO-UHFFFAOYSA-N,5,4.5,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
23533297,CID 23533297,462.5,C26H30N4O4,"InChI=1S/C26H30N4O4/c1-18-3-8-21(30-11-9-28(2)10-12-30)25-24(18)22(31)17-23(34-25)26(32)27-19-4-6-20(7-5-19)29-13-15-33-16-14-29/h3-8,17H,9-16H2,1-2H3,(H,27,32)",CC1=C2C(=O)C=C(OC2=C(C=C1)N3CCN(CC3)C)C(=O)NC4=CC=C(C=C4)N5CCOCC5,JKPWOPNZKYPRPZ-UHFFFAOYSA-N,2,2.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,1,2
23547631,beta-Alanyl-histidine,226.23,C9H14N4O3,"InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-7H,1-3,10H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1",C1=NC=NC1C[C@@H](C(=O)O)NC(=O)CCN,LPRWJQIYUVKYCW-MLWJPKLSSA-N,1,-4.5,6,4,NA,NA,NA,8,NA,1,496,331,NA,NA,NA,662,NA,83,4,19
23557188,1-O-Palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+),594.7,C29H57NO9P,"InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/p+1/t27-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O,RKIDALSACBQVTN-HHHXNRCGSA-O,5,5.9,1,NA,NA,NA,NA,3,NA,NA,75,NA,NA,NA,NA,225,NA,NA,2,4
23582365,Unii-0vmv8Z3972,397.5,C22H27FN4O2,"InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3/i23-1",CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OCC[18F])C)C,FLZZFWBNYJNHMY-VNRZBHCFSA-N,5,3.2,5,NA,NA,4,NA,9,1,NA,367,NA,NA,294,NA,661,73,NA,4,19
23593018,(E)-Squamosamide,465.5,C26H27NO7,"InChI=1S/C26H27NO7/c1-32-22-13-17(6-9-21(22)29)12-20(18-14-23(33-2)25(30)24(15-18)34-3)26(31)27-11-10-16-4-7-19(28)8-5-16/h4-9,12-15,28-30H,10-11H2,1-3H3,(H,27,31)/b20-12-",COC1=CC(=CC(=C1O)OC)/C(=C/C2=CC(=C(C=C2)O)OC)/C(=O)NCCC3=CC=C(C=C3)O,VEUGFVRUMOLGFJ-NDENLUEZSA-N,5,4.1,7,2,NA,16,NA,7,2,NA,546,156,NA,1249,NA,546,156,NA,5,34
23615402,gamma-L-Glutamyl-L-cysteine,250.27,C8H14N2O5S,"InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5?/m0/s1",C(CC(=O)NC(CS)C(=O)O)[C@@H](C(=O)O)N,RITKHVBHSGLULN-ROLXFIACSA-N,2,-3.8,1,NA,NA,NA,NA,3,NA,NA,77,NA,NA,NA,NA,231,NA,NA,2,4
23615920,"Pregnane-3,20-diol, (3alpha,5beta)-",320.5,C21H36O2,"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13?,14-,15-,16+,17-,18+,19+,20+,21-/m1/s1",CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O,YWYQTGBBEZQBGO-WDDCBOSHSA-N,3,5.2,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
23618389,Prenylcysteine,189.28,C8H15NO2S,"InChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h3,7,9,12H,4-5H2,1-2H3,(H,10,11)/t7-/m0/s1",CC(=CCN[C@@H](CS)C(=O)O)C,PGSOFWOYBQXDSO-ZETCQYMHSA-N,4,-1.1,1,NA,NA,1,NA,1,NA,NA,80,NA,NA,80,NA,80,NA,NA,3,3
23619867,"[(1S,2R,3R,7R,9R,10R,11S,12S)-3,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate",354.4,C17H22O8,"InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12+,13-,14-,15-,16-,17+/m1/s1",CC1=C[C@@H]2[C@]([C@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO,XGCUCFKWVIWWNW-JHLSVGAZSA-N,9,-1.1,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
23621653,L-alpha-Aspartyl-L-valyl-L-prolyl-L-lysyl-L-seryl-L-alpha-aspartyl-L-glutaminyl-L-phenylalanyl-L-valylglycyl-L-leucyl-L-methioninamide,1334.5,C59H95N15O18S,"InChI=1S/C59H95N15O18S/c1-30(2)24-38(53(86)66-35(49(63)82)20-23-93-7)65-44(77)28-64-58(91)47(31(3)4)72-55(88)39(25-33-14-9-8-10-15-33)69-52(85)37(18-19-43(62)76)67-54(87)40(27-46(80)81)70-56(89)41(29-75)71-51(84)36(16-11-12-21-60)68-57(90)42-17-13-22-74(42)59(92)48(32(5)6)73-50(83)34(61)26-45(78)79/h8-10,14-15,30-32,34-42,47-48,75H,11-13,16-29,60-61H2,1-7H3,(H2,62,76)(H2,63,82)(H,64,91)(H,65,77)(H,66,86)(H,67,87)(H,68,90)(H,69,85)(H,70,89)(H,71,84)(H,72,88)(H,73,83)(H,78,79)(H,80,81)/t34-,35-,36-,37-,38-,39",CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)N,NXTPETCPVNEEOP-FJCMUPJRSA-N,5,-7.5,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
23624221,"N-Benzyl-N-ethyl-2-(7-11C-methyl-8-oxo-2-phenyl-7,8-dihydro-9H-purin-9-yl)acetamide",400.5,C23H23N5O2,"InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3/i2-1",CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)[11CH3])C4=CC=CC=C4,NBMBIEOUVBHEBM-JVVVGQRLSA-N,3,2.6,1,NA,NA,NA,NA,2,NA,NA,91,NA,NA,NA,NA,182,NA,NA,2,3
23627211,"(6S)-2-Amino-3,6-dimethyl-6-[4-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one",338.4,C18H18N4OS,"InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1",CC#CC1=CC(=CN=C1)C2=CSC(=C2)[C@@]3(CC(=O)N(C(=N3)N)C)C,IKFZEHQGULJMKI-SFHVURJKSA-N,7,1.5,4,1,NA,1,NA,3,NA,NA,365,91,NA,91,NA,273,NA,NA,4,9
23628246,"Pyridazine, 4,6-diphenyl-3-(4-(2-pyrimidinyl)-1-piperazinyl)-",394.5,C24H22N6,"InChI=1S/C24H22N6/c1-3-8-19(9-4-1)21-18-22(20-10-5-2-6-11-20)27-28-23(21)29-14-16-30(17-15-29)24-25-12-7-13-26-24/h1-13,18H,14-17H2",C1CN(CCN1C2=NN=C(C=C2C3=CC=CC=C3)C4=CC=CC=C4)C5=NC=CC=N5,YUGRWLHLWREHAP-UHFFFAOYSA-N,6,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
23630211,Gsk1016790A,655.6,C28H32Cl2N4O6S2,"InChI=1S/C28H32Cl2N4O6S2/c1-17(2)13-21(31-26(36)24-14-18-5-3-4-6-23(18)41-24)27(37)33-9-11-34(12-10-33)28(38)22(16-35)32-42(39,40)25-8-7-19(29)15-20(25)30/h3-8,14-15,17,21-22,32,35H,9-13,16H2,1-2H3,(H,31,36)/t21-,22-/m0/s1",CC(C)C[C@@H](C(=O)N1CCN(CC1)C(=O)[C@H](CO)NS(=O)(=O)C2=C(C=C(C=C2)Cl)Cl)NC(=O)C3=CC4=CC=CC=C4S3,IVYQPSHHYIAUFO-VXKWHMMOSA-N,8,4.4,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,137,NA,NA,2,3
23631116,6-(4-Fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]quinazolin-4-one,409.5,C24H28FN3O2,"InChI=1S/C24H28FN3O2/c1-16(2)27-12-4-5-18(14-27)15-28-17(3)26-23-11-10-21(13-22(23)24(28)29)30-20-8-6-19(25)7-9-20/h6-11,13,16,18H,4-5,12,14-15H2,1-3H3/t18-/m0/s1",CC1=NC2=C(C=C(C=C2)OC3=CC=C(C=C3)F)C(=O)N1C[C@H]4CCCN(C4)C(C)C,FRKXOBMDEXCHHD-SFHVURJKSA-N,7,4.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,NA,NA,1,2
23631982,"(1S,4R,7E,11S)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15+/m0/s1",C/C/1=C\\CC[C@@]2(C(O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-JADZJFIVSA-N,7,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
23636671,"2-[[[(2S,3R,4S,5S)-5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",489.33,C14H27N4O11P2,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m0/s1",C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=CC(=NC2=O)N)O)O,RZZPDXZPRHQOCG-BQUFFADESA-O,0,-3.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
23638462,"2-[[(4R)-4-[(3R,12S)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid",515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16?,17-,18?,19?,20?,21?,22+,24?,25?,26?/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)C1CCC2C1([C@H](CC3C2C(CC4C3(CC[C@H](C4)O)C)O)O)C,WBWWGRHZICKQGZ-LWASWGIESA-N,0,2.2,2,NA,NA,1,NA,NA,NA,NA,107,NA,NA,53,NA,NA,NA,NA,2,3
23641071,"(1S,4S,5S,6R,8R,9R,10R,13S,16S,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13?,14-,15+,16?,17+,18+,19+,20?,21-,22+,23-,24+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@H]([C@@H](C23)OC)[C@]5(C[C@H]([C@H]6CC4C5[C@H]6O)OC)O)O)COC,XRARAKHBJHWUHW-YXNFKISTSA-N,4,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
23641111,"(1'R,3S,5'S,6'S,8'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15-,16-,17+,19?,20+/m1/s1",CN1CC2([C@@H]3C[C@@H]4[C@]5([C@H]2[C@H]1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-BOCRADAPSA-N,9,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
23641113,CID 23641113,631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)C56[C@H](C[C@H]([C@@]7([C@H]5[C@H](C2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-SHANDMFISA-N,5,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
23642227,(S)-3-(4-Methoxyphenyl)-N-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl)-2-((S)-2-(2-morpholinoacetamido)propanamido)propanamide,580.7,C31H40N4O7,"InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31+/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[C@]3(CO3)C)NC(=O)CN4CCOCC4,WQAVPPWWLLVGFK-VTNASVEKSA-N,8,1.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,147,NA,NA,1,2
23642275,"(2S)-(+)-5-(1,3,5-Trimethylpyrazol-4-YL)-2-(dimethylamino)tetralin",283.4,C18H25N3,"InChI=1S/C18H25N3/c1-12-18(13(2)21(5)19-12)17-8-6-7-14-11-15(20(3)4)9-10-16(14)17/h6-8,15H,9-11H2,1-5H3/t15-/m0/s1",CC1=C(C(=NN1C)C)C2=CC=CC3=C2CC[C@@H](C3)N(C)C,BTTOYOKCLDAHHO-HNNXBMFYSA-N,8,3.4,2,NA,NA,4,NA,2,NA,NA,149,NA,NA,298,NA,149,NA,NA,3,8
23642319,4-(5-(4-Chlorophenyl)-2-methyl-3-propionylpyrrol-1-yl)benzenesulfonamide,402.9,C20H19ClN2O3S,"InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)",CCC(=O)C1=C(N(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)S(=O)(=O)N)C,ABACVOXFUHDKNZ-UHFFFAOYSA-N,8,3.7,2,1,NA,NA,NA,1,NA,NA,179,90,NA,NA,NA,90,NA,NA,3,4
23643135,"2,2-Dimethyl-5-(6-phenylpyridazin-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-ium",281.38,C17H21N4,"InChI=1S/C17H21N4/c1-21(2)12-14-10-15(21)11-20(14)17-9-8-16(18-19-17)13-6-4-3-5-7-13/h3-9,14-15H,10-12H2,1-2H3/q+1",C[N+]1(CC2CC1CN2C3=NN=C(C=C3)C4=CC=CC=C4)C,AKMKIDQMKPFYDJ-UHFFFAOYSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
23644001,2-[11C]Methyl-6-(2-phenylethynyl)pyridine,192.24,C14H11N,"InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3/i1-1",[11CH3]C1=NC(=CC=C1)C#CC2=CC=CC=C2,NEWKHUASLBMWRE-BJUDXGSMSA-N,2,3.3,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,100,NA,100,100,NA,3,3
23645145,(4S)-4-{[(1S)-1-{[(2S)-1-Carboxy-3-oxopropan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylpentanamido]butanoic acid,502.5,C21H34N4O10,"InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)/t10?,11?,13-,14-,17-,18-/m0/s1",CCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C,AXTKTZHLZLOIIO-XSOGSSMESA-N,1,-2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
23645296,(-)-Huperzine B,256.339,C16H20N2O,"InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11?,12-,16-/m1/s1",CC1=CC2CC3=C(C=CC(=O)N3)[C@@]4(C1)[C@@H]2CCCN4,YYWGABLTRMRUIT-ZLXOECBPSA-N,2,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
23646084,(2-Cyclopentylidene-2-fluoroethyl)[2-(pyridin-2-yl)ethyl]amine,234.31,C14H19FN2,"InChI=1S/C14H19FN2/c15-14(12-5-1-2-6-12)11-16-10-8-13-7-3-4-9-17-13/h3-4,7,9,16H,1-2,5-6,8,10-11H2",C1CCC(=C(CNCCC2=CC=CC=N2)F)C1,VZQVSNPEEMNOST-UHFFFAOYSA-N,4,2.1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
23648182,"Oxazine, 1",484.7,C30H48N2O3,"InChI=1S/C30H48N2O3/c1-17(2)27-31-25-12-9-19-13-20-22(11-10-21(19)28(25,4)16-35-27)29(5)15-24(34)26(18(3)32(7)8)30(29,6)14-23(20)33/h9,17-18,20-22,24-26,34H,10-16H2,1-8H3/t18-,20+,21+,22+,24+,25-,26-,28-,29-,30+/m0/s1",C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4C(=CC[C@H]5[C@]4(COC(=N5)C(C)C)C)C3)C)C)O)N(C)C,AICOOMRHRUFYCM-ZRRPKQBOSA-N,2,4.4,33,2,1,11,NA,17,2,NA,1723,104,52,574,NA,888,104,NA,6,66
23648413,CID 23648413,603.6,C35H29N3O7,"InChI=1S/C35H29N3O7/c39-30(22-45-27-14-5-2-6-15-27)29(21-31(40)41)37-34(43)32(24-11-3-1-4-12-24)38-19-9-16-28(35(38)44)36-33(42)26-18-17-23-10-7-8-13-25(23)20-26/h1-20,29,32H,21-22H2,(H,36,42)(H,37,43)(H,40,41)/t29-,32+/m0/s1",C1=CC=C(C=C1)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC2=CC=CC=C2)N3C=CC=C(C3=O)NC(=O)C4=CC5=CC=CC=C5C=C4,INQLGDGUTMTJDV-BHDXBOSCSA-N,2,4.7,1,NA,NA,12,NA,9,NA,NA,67,NA,NA,806,NA,604,NA,NA,3,22
23649427,"2-Pyrrolidinecarboxamide, N-((2-chloro-3-(trifluoromethyl)phenyl)methyl)-1-methyl-5-oxo-, (2S)-",334.72,C14H14ClF3N2O2,"InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1",CN1[C@@H](CCC1=O)C(=O)NCC2=C(C(=CC=C2)C(F)(F)F)Cl,BJEMSIVBBUBXMZ-JTQLQIEISA-N,7,2.2,2,NA,NA,NA,NA,1,NA,NA,172,NA,NA,NA,NA,86,NA,NA,2,3
23651436,2-Aminoethoxy diphenyl borate,273.09,C14H16BNO4,"InChI=1S/C14H16BNO4/c16-11-12-17-20-15(18-13-7-3-1-4-8-13)19-14-9-5-2-6-10-14/h1-10H,11-12,16H2",B(OC1=CC=CC=C1)(OC2=CC=CC=C2)OOCCN,KVQWQXOQILLHHA-UHFFFAOYSA-N,2,NULL,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
23652686,Florbenazine,365.5,C21H32FNO3,"InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1",CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OCCCF,GNKGXQHHUUEYQV-BHIYHBOVSA-N,8,3.9,2,1,NA,5,NA,1,2,2,177,89,NA,443,NA,89,177,177,6,13
23652731,Eliglustat,404.5,C23H36N2O4,"InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1",CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O,FJZZPCZKBUKGGU-AUSIDOKSSA-N,12,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,72,NA,78,NA,NA,2,2
23652732,Genz-123346 free base,418.6,C24H38N2O4,"InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-23(27)25-20(18-26-13-8-9-14-26)24(28)19-11-12-21-22(17-19)30-16-15-29-21/h11-12,17,20,24,28H,2-10,13-16,18H2,1H3,(H,25,27)/t20-,24-/m1/s1",CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O,JMNXWOFCUJJYEO-HYBUGGRVSA-N,7,4.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
23655939,Cochinchinenone,318.32,C17H18O6,"InChI=1S/C17H18O6/c1-22-15-9-13(19)10-16(23-2)17(15,21)8-7-14(20)11-3-5-12(18)6-4-11/h3-6,9-10,18,21H,7-8H2,1-2H3",COC1=CC(=O)C=C(C1(CCC(=O)C2=CC=C(C=C2)O)O)OC,WHNYFVUMAYSMKK-UHFFFAOYSA-N,4,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
23656215,"Benzeneacetamide, N-((1S)-2-(((5S)-4,5-dihydro-3-methyl-4-oxo-3H-2,3-benzodiazepin-5-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxy-, (alphaS)-",430.4,C21H20F2N4O4,"InChI=1S/C21H20F2N4O4/c1-11(25-20(30)18(28)13-7-14(22)9-15(23)8-13)19(29)26-17-16-6-4-3-5-12(16)10-24-27(2)21(17)31/h3-11,17-18,28H,1-2H3,(H,25,30)(H,26,29)/t11-,17-,18-/m0/s1",C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C=NN(C1=O)C)NC(=O)[C@H](C3=CC(=CC(=C3)F)F)O,HXEHCCYOTHDPPI-NBHSMZAVSA-N,9,1.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
23657839,N-Hydroxy-L-tryptophan,220.22,C11H12N2O3,"InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/t10-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NO,PNBGTYVVHKDDFM-JTQLQIEISA-N,5,-1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
23661637,(R)-4-((Diethylamino)methyl)-N-(2-methoxyphenethyl)-N-(pyrrolidin-3-yl)benzamide,409.6,C25H35N3O2,"InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1",CCN(CC)CC1=CC=C(C=C1)C(=O)N(CCC2=CC=CC=C2OC)[C@@H]3CCNC3,XKPJTOHUPQWSOJ-HSZRJFAPSA-N,9,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
23723041,"(4As,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21?,22-,23?,27+,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O,KLHSKTMVSOWVLD-FADATJPDSA-N,4,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
23724459,CID 23724459,536.28,C14H22N2O16P2,"InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/t5-,6-,8+,9-,10-,11-,12?,13-/m1/s1",C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)O)O)O,DQQDLYVHOTZLOR-WJCCNOJNSA-N,4,-6.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
23724530,42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]rapamycin,1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41?,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-HGVVHKDOSA-N,11,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
23724539,"(1R,2R)-2-[(2R,4E,6Z,8R,9S,11R,13S,15S,16S)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadeca-4,6-dien-2-yl]cyclopentanecarboxylic acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1",C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C,OJCKRNPLOZHAOU-JTHVHBRGSA-N,7,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
23724556,"N-[(7R,20R)-2,4,12,15,17,25-Hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide",1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1",CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)[C@@H](COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-MXGHYKICSA-N,7,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
23724569,"[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4E,6E,9R,10S,11S,12R,13R,14E,16Z)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42?,43-,46-/m1/s1",CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H](C(OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-KEMKSNTNSA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
23724670,"6,7,4'-Trihydroxyflavanone",272.25,C15H12O5,"InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2",C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC=C(C=C3)O,UABMFOBSIHSWFQ-UHFFFAOYSA-N,5,1.8,1,NA,NA,NA,NA,2,NA,NA,93,NA,NA,NA,NA,186,NA,NA,2,3
23725094,L-Mtp-PE,1237.5,C59H109N6O19P,"InChI=1S/C59H109N6O19P/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78)/t42-,43-,44+,46?,47+,48+,52+,53?,54+,59+/m0/s1",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H](C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC,JMUHBNWAORSSBD-ZXSMYVEWSA-N,7,9,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,NA,NA,NA,2,2
23725625,Olaparib,434.5,C24H23FN4O3,"InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)",C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F,FDLYAMZZIXQODN-UHFFFAOYSA-N,14,1.9,2,NA,1,3,NA,10,NA,NA,106,NA,53,159,NA,529,NA,NA,4,16
23727689,Almorexant,512.6,C29H31F3N2O3,"InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1",CNC(=O)[C@@H](C1=CC=CC=C1)N2CCC3=CC(=C(C=C3[C@@H]2CCC4=CC=C(C=C4)C(F)(F)F)OC)OC,DKMACHNQISHMDN-RPLLCQBOSA-N,10,6,1,NA,NA,1,NA,2,NA,NA,73,NA,NA,73,NA,145,NA,NA,3,4
23727982,"4-(4-Propoxy-1h-Pyrrolo[2,3-B]pyridin-3-Yl)pyrimidin-2-Amine",269.3,C14H15N5O,"InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)",CCCOC1=C2C(=CNC2=NC=C1)C3=NC(=NC=C3)N,ZHMRPXZRUZLCNL-UHFFFAOYSA-N,8,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
23748514,"(2R)-2-Hydroxy-3-[(2S,6R,8S)-11-hydroxy-2-[(E,2R)-4-[(2S,2'S,4R,6R)-4-hydroxy-2-[(3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32?,33?,34+,35?,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)CC([C@@H]3C(=C)[C@H](C4C(O3)CC[C@]5(O4)CC[C@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)C(CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-JMZROUCHSA-N,10,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
23749403,CID 23749403,306.31,C15H18N2O5,"InChI=1S/C15H18N2O5/c18-13(8-2-1-3-9-14(19)20)17-16-10-11-6-4-5-7-12(11)15(21)22/h4-7,10H,1-3,8-9H2,(H,17,18)(H,19,20)(H,21,22)/b16-10+",C1=CC=C(C(=C1)/C=N/NC(=O)CCCCCC(=O)O)C(=O)O,ABKJCDILEUEJSH-MHWRWJLKSA-N,2,1.4,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
23757058,"3,12-Epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3R,5aS,6R,8aS,9R,12S,12aR)-",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,14-,15-/m1/s1",C[C@@H]1CCC2[C@H](C(=O)OC3[C@@]24C1CC[C@](O3)(OO4)C)C,BLUAFEHZUWYNDE-DFFGHCKCSA-N,8,2.8,16,5,1,2,NA,17,NA,NA,724,226,45,90,NA,769,NA,NA,5,41
23760126,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50?/m0/s1",C[C@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-LNBPWHMUSA-N,10,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
23760717,"(2S)-1-[(2S)-3-Methyl-1-oxo-2-[[oxo-[(2S,3S)-3-[oxo(propylamino)methyl]-2-oxiranyl]methyl]amino]pentyl]-2-pyrrolidinecarboxylic acid methyl ester",397.5,C19H31N3O6,"InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11?,12-,13-,14-,15-/m0/s1",CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](C(C)CC)C(=O)N2CCC[C@H]2C(=O)OC,XGWSRLSPWIEMLQ-RQLZCWDZSA-N,7,1.2,3,NA,NA,1,NA,4,1,NA,233,NA,NA,78,NA,311,78,NA,4,9
23777801,Hygrovetine,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-XKIAHZFYSA-N,10,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
23786467,4-Phosphonophenylglycine,231.14,C8H10NO5P,"InChI=1S/C8H10NO5P/c10-8(11)5-9-6-1-3-7(4-2-6)15(12,13)14/h1-4,9H,5H2,(H,10,11)(H2,12,13,14)",C1=CC(=CC=C1NCC(=O)O)P(=O)(O)O,KWVPFUPHWSJLAQ-UHFFFAOYSA-N,4,-0.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
23787143,9-(4-Fluorophenyl)-3-imino-3H-xanthen-6-amine,304.3,C19H13FN2O,"InChI=1S/C19H13FN2O/c20-12-3-1-11(2-4-12)19-15-7-5-13(21)9-17(15)23-18-10-14(22)6-8-16(18)19/h1-10,21H,22H2",C1=CC(=CC=C1C2=C3C=CC(=N)C=C3OC4=C2C=CC(=C4)N)F,JDJKZZSKRFXPNQ-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
23789715,"N-(2-Aminoethyl)-2-[4-[[2-[4-[[9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide",576.6,C28H32N8O6,"InChI=1S/C28H32N8O6/c29-9-10-30-21(38)11-16-1-5-18(6-2-16)34-22(39)12-17-3-7-19(8-4-17)35-26-23-27(32-14-31-26)36(15-33-23)28-25(41)24(40)20(13-37)42-28/h1-8,14-15,20,24-25,28,37,40-41H,9-13,29H2,(H,30,38)(H,34,39)(H,31,32,35)/t20-,24+,25?,28-/m1/s1",C1=CC(=CC=C1CC(=O)NC2=CC=C(C=C2)CC(=O)NCCN)NC3=C4C(=NC=N3)N(C=N4)[C@H]5C([C@H]([C@H](O5)CO)O)O,JFRJCQJVFMHZOO-KUVBCPJFSA-N,4,0.2,1,1,1,NA,NA,2,1,NA,71,71,71,NA,NA,143,71,NA,5,6
23817960,"(1R,3R,6R,7S,8S,10R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-MALVTOHRSA-N,7,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
23817963,CID 23817963,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15?,16+,17+,19-,20-/m0/s1",CN1C[C@@]2([C@H]3[C@H]1[C@@H]4C2CC([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-CLIGSAHWSA-N,10,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
23844054,6-Hydroxy-7-(hydroxymethyl)-4-methylenehexahydrocyclopenta[c]pyran-1(3h)-one,198.22,C10H14O4,"InChI=1S/C10H14O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h6-9,11-12H,1-4H2",C=C1COC(=O)C2C1CC(C2CO)O,CVLSTHVYJPHTBI-UHFFFAOYSA-N,3,-0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
23844069,(+)-Volkensiflavone,540.5,C30H20O10,"InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m1/s1",C1=CC(=CC=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O,YOGANETYFUQWIM-PXJZQJOASA-N,6,4.8,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
23909560,"1-Phenyl-2-thioxo-1,2,3,4-tetrahydroquinazoline-4-one",254.31,C14H10N2OS,"InChI=1S/C14H10N2OS/c17-13-11-8-4-5-9-12(11)16(14(18)15-13)10-6-2-1-3-7-10/h1-9H,(H,15,17,18)",C1=CC=C(C=C1)N2C3=CC=CC=C3C(=O)NC2=S,AQRDTHAJQNTUCI-UHFFFAOYSA-N,2,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
23928042,"[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-Acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate",1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27-,32+,33-,35-,36-,37-,38+,39?,40+,41+,42+,46+,47-,48+,52-,53-,54+,55+,56-,57+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)OC(=O)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-YVQLHGKOSA-N,5,2.3,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,NA,NA,NA,1,2
23928102,Forsythoside B,756.7,C34H44O19,"InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O,JMBINOWGIHWPJI-UNSOMVRXSA-N,6,-1.7,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,NA,NA,NA,1,2
23947580,Eeyarestatin I-E isomer,630.4,C27H25Cl2N7O7,"InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)/b4-3+,30-15+",CC1(C(N(C(=O)N1CC(=O)N/N=C/C=C/C2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)N(C(=O)NC4=CC=C(C=C4)Cl)O)C,JTUXTPWYZXWOIB-LWWHHIEBSA-N,5,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
23955868,"[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",770.7,C35H46O19,"InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O,BVFLJHVBTFJPHJ-WJNRCRFESA-N,3,-1.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
23958169,Isoforsythiaside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,GKRBWXABVALDGQ-GCELSKRESA-N,3,-0.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
23958736,Pharmakon1600-01505265,812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33?,36-,37-,38-,40?,42-,43+/m1/s1",CCC1[C@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-HKEYBQESSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
23983771,"1-(4-Acetyl-2,5-dimethoxyphenyl)-2-aminopropane",237.29,C13H19NO3,"InChI=1S/C13H19NO3/c1-8(14)5-10-6-13(17-4)11(9(2)15)7-12(10)16-3/h6-8H,5,14H2,1-4H3",CC(CC1=CC(=C(C=C1OC)C(=O)C)OC)N,NWWLLPGDGZOZAT-UHFFFAOYSA-N,3,1.6,2,8,NA,NA,NA,NA,NA,NA,111,443,NA,NA,NA,NA,NA,NA,2,10
24011606,Candidusin A,352.3,C20H16O6,"InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3",COC1=C2C3=CC(=C(C=C3OC2=C(C(=C1)C4=CC=C(C=C4)O)OC)O)O,LMJVXQOOTLMXHB-UHFFFAOYSA-N,5,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
24014401,"[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-HLBYDYOGSA-N,6,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
24039355,Dactylorhin B,904.9,C40H56O23,"InChI=1S/C40H56O23/c1-17(2)11-40(63-38-33(52)30(49)27(46)24(14-43)62-38,39(55)57-16-19-5-9-21(10-6-19)59-37-32(51)29(48)26(45)23(13-42)61-37)34(53)35(54)56-15-18-3-7-20(8-4-18)58-36-31(50)28(47)25(44)22(12-41)60-36/h3-10,17,22-34,36-38,41-53H,11-16H2,1-2H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,36-,37-,38+,40-/m1/s1",CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,KGCBATGZRGGGQG-KQHOVRMTSA-N,3,-2.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
24041599,"(1R,5S,8S,9R,13R,14S)-1-Hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione",292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6?,7-,8?,9-,10-,13-,14-,15+/m1/s1",CC(=C)[C@H]1[C@@H]2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-IQPPENEWSA-N,7,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
24044365,N-(6-Methylpyridin-2-yl)quinolin-2-amine,235.28,C15H13N3,"InChI=1S/C15H13N3/c1-11-5-4-8-14(16-11)18-15-10-9-12-6-2-3-7-13(12)17-15/h2-10H,1H3,(H,16,17,18)",CC1=NC(=CC=C1)NC2=NC3=CC=CC=C3C=C2,ZTKSVFASFFNDNT-UHFFFAOYSA-N,2,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24096961,Quindine,324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1",COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3CC4CCN3CC4C=C)O,LOUPRKONTZGTKE-CLONCEMUSA-N,12,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,619,191,NA,5,106
24123450,"(1R,2R,3Z,7S,11Z,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4-,8-7-/t11-,12+,13-,14+,15+/m0/s1",C[C@H]1CCC/C=C\\[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C\\C(=O)O1)O)O,KQNZDYYTLMIZCT-QJNJASIYSA-N,5,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
24177556,Salvianolic acid J,538.5,C27H22O12,"InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22?,24-,25-/m1/s1",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=CC3=C(C=C2)O[C@@H]([C@@H](O3)C(=O)O)C4=CC(=C(C=C4)O)O)O)O,KPKHMGUZUPELJC-OEKAYNNHSA-N,1,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24180124,"3,4,5-Trimethoxy-N-(2-(3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)benzamide",507.6,C26H29N5O4S,"InChI=1S/C26H29N5O4S/c1-33-22-12-17(13-23(34-2)24(22)35-3)25(32)28-20-7-5-4-6-19(20)21-15-31-18(16-36-26(31)29-21)14-30-10-8-27-9-11-30/h4-7,12-13,15-16,27H,8-11,14H2,1-3H3,(H,28,32)",COC1=CC(=CC(=C1OC)OC)C(=O)NC2=CC=CC=C2C3=CN4C(=CSC4=N3)CN5CCNCC5,SBEWVVLMFLTQFE-UHFFFAOYSA-N,7,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
24180125,"N-(2-(3-(Piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl)phenyl)quinoxaline-2-carboxamide",469.6,C25H23N7OS,"InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)",C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5,IASPBORHOMBZMY-UHFFFAOYSA-N,8,3.2,2,NA,2,3,NA,15,NA,NA,132,NA,132,198,NA,986,NA,NA,4,22
24195169,2-Aminonicotinic acid 1-oxide,154.12,C6H6N2O3,"InChI=1S/C6H6N2O3/c7-5-4(6(9)10)2-1-3-8(5)11/h1-3,7,11H,(H,9,10)",C1=CN(C(=N)C(=C1)C(=O)O)O,KKSRFFYHMMXEBY-UHFFFAOYSA-N,5,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
24196291,Antibiotic U 29135,560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13-",CC1CC(C(C(/C=C(\\C(C(/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)/C)C)O)OC,QTQAWLPCGQOSGP-PZFDIWMTSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
24202983,Arylidine,530.6,C30H24F2N2O3S,"InChI=1S/C30H24F2N2O3S/c1-36-24-13-9-19(15-25(24)37-2)28-22-5-3-4-18-8-12-21(32)16-23(18)27(22)33-30-34(28)29(35)26(38-30)14-17-6-10-20(31)11-7-17/h6-16,28H,3-5H2,1-2H3/b26-14+",COC1=C(C=C(C=C1)C2C3=C(C4=C(CCC3)C=CC(=C4)F)N=C5N2C(=O)/C(=C\\C6=CC=C(C=C6)F)/S5)OC,MYKGYIRPBGPVAB-VULFUBBASA-N,3,6.3,1,NA,1,1,NA,1,NA,NA,84,NA,84,84,NA,84,NA,NA,4,4
24202984,Arylidene,572.6,C32H29FN2O5S,"InChI=1S/C32H29FN2O5S/c1-37-24-12-8-18(14-26(24)39-3)15-28-31(36)35-30(20-10-13-25(38-2)27(16-20)40-4)22-7-5-6-19-9-11-21(33)17-23(19)29(22)34-32(35)41-28/h8-17,30H,5-7H2,1-4H3/b28-15+",COC1=C(C=C(C=C1)/C=C/2\\C(=O)N3C(C4=C(C5=C(CCC4)C=CC(=C5)F)N=C3S2)C6=CC(=C(C=C6)OC)OC)OC,NMVZRPFPBCVCJJ-RWPZCVJISA-N,2,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
24203254,H-4Abz-Gly-Pro-DL-Leu-D-Ala-NHOH,490.6,C23H34N6O6,"InChI=1S/C23H34N6O6/c1-13(2)11-17(22(33)26-14(3)20(31)28-35)27-23(34)18-5-4-10-29(18)19(30)12-25-21(32)15-6-8-16(24)9-7-15/h6-9,13-14,17-18,35H,4-5,10-12,24H2,1-3H3,(H,25,32)(H,26,33)(H,27,34)(H,28,31)/t14-,17?,18+/m1/s1",C[C@H](C(=O)NO)NC(=O)C(CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C2=CC=C(C=C2)N,WWHUHFFMOPIVKB-CFNGDTMJSA-N,3,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
24208748,"Methyl 2-[(1R,2R)-2-((2Z)pent-2-enyl)-3-oxocyclopentyl]acetate",224.3,C13H20O3,"InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11?/m1/s1",CC/C=C\\CC1[C@H](CCC1=O)CC(=O)OC,GEWDNTWNSAZUDX-JXWYNLIVSA-N,9,1.9,8,NA,NA,3,NA,6,2,NA,460,NA,NA,172,NA,345,115,NA,4,19
24211952,"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one",450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16?,18-,19-,20?,21-/m1/s1",C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3C([C@@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-WXEXZDBJSA-N,3,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
24211956,"7-[(2S,4R,5S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-CKOCVGQBSA-N,3,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
24211957,"7-[(2S,4R,5S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-RBOYFXBKSA-N,3,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
24211958,"7-[(2S,4R,5S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one",594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11?,17?,19?,21-,22+,23-,24+,25?,26?,27-,28+/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,NLAWPKPYBMEWIR-PJEJZRPCSA-N,3,-0.2,3,NA,NA,NA,NA,2,NA,NA,232,NA,NA,NA,NA,155,NA,NA,2,5
24211991,"7-[(2S,5S)-3,4,5-Trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-ylo xy)]-3-(4-methoxyphenyl)chromen-4-one",430.4,C22H22O9,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17?,19-,20-,21?,22-/m1/s1",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@@H]([C@@H](C(O4)CO)O)O)O,MGJLSBDCWOSMHL-UXICCRDHSA-N,3,1,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
24211992,"7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",416.4,C21H20O9,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18-,19?,21+/m1/s1",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4C([C@@H]([C@@H](C(O4)CO)O)O)O)O)O,HKEAFJYKMMKDOR-SZJGZVCKSA-N,6,0,30,4,NA,26,NA,31,6,NA,1691,225,NA,1465,NA,1747,338,NA,5,97
24212135,"1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13?,14?,17?,19?,20?,21-/m0/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-NEEVGJNRSA-N,5,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,1,2
24720973,CID 24720973,516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3-,8-4+/t19-,20-,23+,25-/m0/s1",C1[C@@H]([C@H]([C@H](C[C@@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C\\C3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-CZWHYVATSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
24720993,"(2R,3R,4S,5S,6R)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24?,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-BTUAQNSKSA-N,3,1.3,8,2,NA,10,NA,12,NA,NA,477,119,NA,597,NA,716,NA,NA,4,32
24720994,Syringaresinol-di-O-glucoside,742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,33-,34+",COC1=CC(=CC(=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)OC)[C@@H]3[C@@H]4CO[C@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC,FFDULTAFAQRACT-MDXYHMFDSA-N,4,-1.4,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,75,NA,NA,2,3
24721046,"(3S,4Ar,6aS,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1",C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-MRTCRTFGSA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
24721095,"Methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17+/m0/s1",COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,XJMPAUZQVRGFRE-ZYEJEXACSA-N,3,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
24721205,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-HJCNVAKJSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
24721245,Crocin I,977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9-,20-10+,21-13-,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1",C/C(=C\\C=C\\C=C(\\C)/C=C/C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,SEBIKDIMAPSUBY-AUBKFWJSSA-N,10,-2.5,42,6,1,19,NA,43,4,NA,2476,354,59,1120,NA,2535,236,NA,6,115
24721256,Catapol,362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14?,15-/m1/s1",C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,LHDWRKICQLTVDL-CLLMHHLUSA-N,5,-3.2,19,4,NA,11,NA,24,1,NA,1220,257,NA,706,NA,1541,64,NA,5,59
24721270,Mogroside V,1287.4,C60H102O29,"InChI=1S/C60H102O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-55,61-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,58+,59-,60+/m1/s1",C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)O)C)C,GHBNZZJYBXQAHG-KUVSNLSMSA-N,6,-3.7,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,NA,NA,NA,2,2
24721272,CID 24721272,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13+,18-,20+,22-,23+,25-/m0/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@]4([C@@H]3C(=C[C@@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-OYJDPCAXSA-N,4,0.8,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
24721401,"Methyl (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14?,18-,20-,21+,22-,24?,25+/m1/s1",C/C=C\\1/C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-JUVTZQQOSA-N,5,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
24721405,CID 24721405,450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21?/m1/s1",C1C(OC2=CC(=CC(=C2C1=O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-TUYHZEGRSA-N,3,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
24721429,"4-[[(1R)-6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m0/s1",CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC,AQASRZOCERRGBL-AJQTZOPKSA-N,5,6.7,8,NA,NA,NA,NA,2,NA,NA,585,NA,NA,NA,NA,146,NA,NA,2,10
24721432,CID 24721432,338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21?/m1/s1",CC[C@H]1C[C@@H]2CC3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-BXXXOAJWSA-N,3,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
24721483,"(1R,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-XNSMQBOTSA-N,5,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
24721502,"(1R,3R,6R,7S,8S,9R,10S,11R,12S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-PYLUGNSCSA-N,5,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
24721561,GinsenosideRd,963.2,C48H82O19,"InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-42-38(61)35(58)32(55)26(19-50)64-42)22-11-15-46(6)30(22)23(52)16-28-45(5)14-12-29(53)44(3,4)40(45)24(17-47(28,46)7)62-43-39(36(59)33(56)27(20-51)65-43)66-41-37(60)34(57)31(54)25(18-49)63-41/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C,FBFMBWCLBGQEBU-RXMALORBSA-N,5,1.1,8,2,NA,3,NA,9,1,NA,544,136,NA,204,NA,612,68,NA,5,23
24726815,"3,5-Bis(Trifluoromethyl)Benzoylacetonitrile",281.15,C11H5F6NO,"InChI=1S/C11H5F6NO/c12-10(13,14)7-3-6(9(19)1-2-18)4-8(5-7)11(15,16)17/h3-5H,1H2",C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(=O)CC#N,GFZFAQOKWZGMQL-UHFFFAOYSA-N,3,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
24728610,Xanthophyll,568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m1/s1",CC1=C(C(C[C@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@H]2C(=C[C@H](CC2(C)C)O)C)/C)/C,KBPHJBAIARWVSC-JUUKCSAQSA-N,9,11,11,1,1,3,NA,20,NA,NA,675,61,61,184,NA,1226,NA,NA,5,36
24728657,Ginsenoside-rgl,801,C42H72O14,"InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22-,23+,24?,25?,26-,27+,28+,29?,30?,31?,32?,33?,34?,35+,36?,37?,39-,40-,41-,42+/m1/s1",CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C,YURJSTAIMNSZAE-HNDVUBSUSA-N,2,2.7,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
24728658,Ginsenoside-rbl,1109.3,C54H92O23,"InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25?,26?,27?,28?,29?,30-,31+,32-,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,51-,52+,53+,54-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1C(C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C,GZYPWOGIYAIIPV-XGBVQNIYSA-N,2,0.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
24728701,Ginsenoside-rg3,785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24?,25?,26-,27+,28-,29-,30?,31?,32?,33?,34?,35?,36?,37?,39-,40+,41+,42-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-XKNQCEDESA-N,2,4,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
24728702,"2-[[(1S,2S,4S,5S,6R)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7-,8+,9?,10?,11?,12+,13?,14?,15-/m1/s1",C1=COC([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O,LHDWRKICQLTVDL-DVFXRUFWSA-N,5,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
24728714,"(1R,3R,6R,7S,8S,10R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9?,10+,11+,15+,17+,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-KMFKZNGQSA-N,,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
24728720,"5-[(3Ar,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole",370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21?/m0/s1",COC1=C(C=C(C=C1)[C@H]2[C@H]3COC([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-ICSQLKGISA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
24728759,4-Methyl-1H-indazole-3-carbonitrile,157.17,C9H7N3,"InChI=1S/C9H7N3/c1-6-3-2-4-7-9(6)8(5-10)12-11-7/h2-4H,1H3,(H,11,12)",CC1=C2C(=CC=C1)NN=C2C#N,NBUFGCMGHQUNPN-UHFFFAOYSA-N,4,2,1,NA,1,NA,NA,2,NA,NA,81,NA,81,NA,NA,162,NA,NA,3,4
24737629,Gsk-1521498,402.4,C24H20F2N4,"InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)",C1C(CC2=CC=CC=C21)NCC3=C(C=C(C=C3F)C4=CC(=CC=C4)C5=NC=NN5)F,WIEDUMBCZQRGSY-UHFFFAOYSA-N,8,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
24739911,[(Z)-4-[(4-Amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-(2-methylpropanoyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] 2-methylpropanoate,702.9,C32H46N8O6S2,"InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22+",CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\\CCOC(=O)C(C)C)/SS/C(=C(/C)\\N(CC2=CN=C(N=C2N)C)C=O)/CCOC(=O)C(C)C)/C,CKHJPWQVLKHBIH-KKTFQPMKSA-N,5,2.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
24742075,Chembl4467442,1047.099,C47H85O19P3,"InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39?,42-,43+,44+,45-,46-,47-/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,CNWINRVXAYPOMW-WJUYXORRSA-N,1,8.3,44,5,2,15,NA,23,3,NA,2319,264,105,791,NA,1212,158,NA,6,92
24743471,"2-[4-[4-[(3Ar,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-c]pyrrol-1-yl]phenyl]phenyl]pyridazin-3-one",372.5,C23H24N4O,"InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1",CN1C[C@H]2CCN([C@H]2C1)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C(=O)C=CC=N5,GNIRITULTPTAQW-KNQAVFIVSA-N,5,3,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
24746674,N-[2-(3-Cyanophenyl)-3-(4-(2-[18F]fluorethoxy)phenyl)-1-methylpropyl]-2-(5-methyl-2-pyridyloxy)-2-methylproponamide,463.6,C28H33FN2O3,"InChI=1S/C28H33FN2O3/c1-20-10-15-26(30-19-20)34-28(3,4)27(32)31-21(2)25(23-8-6-5-7-9-23)18-22-11-13-24(14-12-22)33-17-16-29/h5-15,19,21,25H,16-18H2,1-4H3,(H,31,32)/t21-,25+/m0/s1/i29-1",CC1=CN=C(C=C1)OC(C)(C)C(=O)N[C@@H](C)[C@@H](CC2=CC=C(C=C2)OCC[18F])C3=CC=CC=C3,ICQBAOYZHQKSIF-IYEQTPCWSA-N,1,5.9,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
24748043,(3R)-N-[4-(3-Bromoanilino)quinazolin-6-yl]-4-(dimethylamino)-3-sulfanylbutanamide,460.4,C20H22BrN5OS,"InChI=1S/C20H22BrN5OS/c1-26(2)11-16(28)10-19(27)24-15-6-7-18-17(9-15)20(23-12-22-18)25-14-5-3-4-13(21)8-14/h3-9,12,16,28H,10-11H2,1-2H3,(H,24,27)(H,22,23,25)/t16-/m1/s1",CN(C)C[C@@H](CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br)S,AWXLSGWNTKUNSF-MRXNPFEDSA-N,2,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
24748573,Silmitasertib,349.8,C19H12ClN3O2,"InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)",C1=CC(=CC(=C1)Cl)NC2=NC3=C(C=CC(=C3)C(=O)O)C4=C2C=CN=C4,MUOKSQABCJCOPU-UHFFFAOYSA-N,11,4.4,2,1,NA,NA,NA,3,NA,NA,135,67,NA,NA,NA,202,NA,NA,3,6
24748888,2-(2'-((Dimethylamino)methyl)-4'-(3-[18F]fluoropropoxy)-phenylthio)benzenamine,333.5,C18H23FN2OS,"InChI=1S/C18H23FN2OS/c1-21(2)13-14-12-15(22-11-5-10-19)8-9-17(14)23-18-7-4-3-6-16(18)20/h3-4,6-9,12H,5,10-11,13,20H2,1-2H3/i19-1",CN(C)CC1=C(C=CC(=C1)OCCC[18F])SC2=CC=CC=C2N,QEMMIBZQGYYMNU-AWDFDDCISA-N,4,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
24749950,N-[2-[(4-Methoxyphenyl)-phenylamino]ethyl]acetamide,284.35,C17H20N2O2,"InChI=1S/C17H20N2O2/c1-14(20)18-12-13-19(15-6-4-3-5-7-15)16-8-10-17(21-2)11-9-16/h3-11H,12-13H2,1-2H3,(H,18,20)",CC(=O)NCCN(C1=CC=CC=C1)C2=CC=C(C=C2)OC,PWTCGLHUMIIRML-UHFFFAOYSA-N,7,2.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
24750357,4p-PDOT,279.4,C19H21NO,"InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)/t16-,18+/m1/s1",CCC(=O)N[C@H]1C[C@H](C2=CC=CC=C2C1)C3=CC=CC=C3,RCYLUNPFECYGDW-AEFFLSMTSA-N,9,3.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
24752728,Fps-ZM1,327.8,C20H22ClNO,"InChI=1S/C20H22ClNO/c21-18-13-11-17(12-14-18)20(23)22(19-9-5-2-6-10-19)15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2",C1CCC(CC1)N(CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)Cl,XDFKWGIBQMHSOH-UHFFFAOYSA-N,8,5.3,5,NA,NA,1,NA,4,NA,NA,357,NA,NA,71,NA,286,NA,NA,3,10
24753719,N-Hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide,296.32,C17H16N2O3,"InChI=1S/C17H16N2O3/c1-22-15-6-2-12(3-7-15)11-19-9-8-13-4-5-14(10-16(13)19)17(20)18-21/h2-10,21H,11H2,1H3,(H,18,20)",COC1=CC=C(C=C1)CN2C=CC3=C2C=C(C=C3)C(=O)NO,AJRGHIGYPXNABY-UHFFFAOYSA-N,9,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
24754542,"(S)-6-[Propyl[2-(4-phenylpiperazino)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-1-ol",393.6,C25H35N3O,"InChI=1S/C25H35N3O/c1-2-13-27(23-11-12-24-21(20-23)7-6-10-25(24)29)17-14-26-15-18-28(19-16-26)22-8-4-3-5-9-22/h3-10,23,29H,2,11-20H2,1H3/t23-/m0/s1",CCCN(CCN1CCN(CC1)C2=CC=CC=C2)[C@H]3CCC4=C(C3)C=CC=C4O,ACDYFMOSSUKHJD-QHCPKHFHSA-N,7,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
24755478,(2s)-2-[[(2s)-2-Acetamido-5-[[n-(Methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-Methyl-Amino]-3-Phenyl-Propanoic Acid,434.5,C20H30N6O5,"InChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1",CC(=O)N[C@@H](CCCN=C(N)NC(=O)NC)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)O,NXHZAKRRBAPHDQ-HOTGVXAUSA-N,7,0.4,99,21,6,30,NA,223,7,2,4902,1040,297,1486,NA,11042,347,99,7,388
24755479,N~2~-Acetyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithyl-N-methyl-L-phenylalanyl-L-aspartic acid,549.6,C24H35N7O8,"InChI=1S/C24H35N7O8/c1-14(32)28-16(10-7-11-27-23(25)30-24(39)26-2)21(36)31(3)18(12-15-8-5-4-6-9-15)20(35)29-17(22(37)38)13-19(33)34/h4-6,8-9,16-18H,7,10-13H2,1-3H3,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H4,25,26,27,30,39)/t16-,17-,18-/m0/s1",CC(=O)N[C@@H](CCCN=C(N)NC(=O)NC)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O,UFMHANUUWPWJKF-BZSNNMDCSA-N,4,-0.7,51,8,5,29,NA,64,5,NA,2594,407,254,1475,NA,3256,254,NA,6,162
24755480,Tetrapeptide,620.7,C27H40N8O9,"InChI=1S/C27H40N8O9/c1-15(31-16(2)36)22(39)32-18(11-8-12-30-26(28)34-27(44)29-3)24(41)35(4)20(13-17-9-6-5-7-10-17)23(40)33-19(25(42)43)14-21(37)38/h5-7,9-10,15,18-20H,8,11-14H2,1-4H3,(H,31,36)(H,32,39)(H,33,40)(H,37,38)(H,42,43)(H4,28,29,30,34,44)/t15-,18+,19+,20+/m1/s1",C[C@H](C(=O)N[C@@H](CCCN=C(N)NC(=O)NC)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C,SJHMDURLSNWSOY-TTYHFUOFSA-N,3,-1,32,3,1,9,NA,27,2,NA,1708,160,53,480,NA,1441,107,NA,6,74
24755482,Phosphatidylinositol 4-phosphate,470.21,C11H20O16P2,"InChI=1S/C11H20O16P2/c12-3-23-1-5(24-4-13)2-25-29(21,22)27-11-8(16)6(14)10(7(15)9(11)17)26-28(18,19)20/h3-11,14-17H,1-2H2,(H,21,22)(H2,18,19,20)/t5-,6-,7+,8-,9-,10?,11?/m1/s1",C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC=O)OC=O,NLSGUPWFZCWUGR-QVKCEAGUSA-N,6,-5.5,4,NA,NA,1,NA,3,NA,NA,254,NA,NA,63,NA,190,NA,NA,3,8
24757913,Largazole,622.9,C29H42N4O5S3,"InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)/b12-10+/t20-,25+,29+/m1/s1",CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC(=CS2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)O1)C(C)C)C,AXESYCSCGBQJBL-SZPBEECKSA-N,9,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
24763643,6-Acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo[d]oxazol-2(3h)-one,411.5,C23H26FN3O3,"InChI=1S/C23H26FN3O3/c1-17(28)18-4-9-21-22(16-18)30-23(29)27(21)11-3-2-10-25-12-14-26(15-13-25)20-7-5-19(24)6-8-20/h4-9,16H,2-3,10-15H2,1H3",CC(=O)C1=CC2=C(C=C1)N(C(=O)O2)CCCCN3CCN(CC3)C4=CC=C(C=C4)F,VGDFDVKDWFJQHD-UHFFFAOYSA-N,7,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
24764491,"2-(3,4-Dimethoxyphenyl)-5-(3-methoxypropyl)benzofuran",326.4,C20H22O4,"InChI=1S/C20H22O4/c1-21-10-4-5-14-6-8-17-16(11-14)13-19(24-17)15-7-9-18(22-2)20(12-15)23-3/h6-9,11-13H,4-5,10H2,1-3H3",COCCCC1=CC2=C(C=C1)OC(=C2)C3=CC(=C(C=C3)OC)OC,CUEPJIGXQLIOIK-UHFFFAOYSA-N,6,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24768125,Cholenic acid dimethylamide,401.6,C26H43NO2,"InChI=1S/C26H43NO2/c1-17(6-11-24(29)27(4)5)21-9-10-22-20-8-7-18-16-19(28)12-14-25(18,2)23(20)13-15-26(21,22)3/h7,17,19-23,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1",C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,NDGUBXOBXSPVHJ-LXVLQKCJSA-N,8,5.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
24768606,"N-(3-Oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)propyl)benzo[c][1,2,5]thiadiazole-4-sulfonamide",432.5,C18H20N6O3S2,"InChI=1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)14-4-7-19-8-5-14)6-9-20-29(26,27)16-3-1-2-15-18(16)22-28-21-15/h1-5,7-8,20H,6,9-13H2",C1CN(CCN1C2=CC=NC=C2)C(=O)CCNS(=O)(=O)C3=CC=CC4=NSN=C43,WXDHQWPQLKGANZ-UHFFFAOYSA-N,9,0.7,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,252,NA,84,84,NA,3,5
24771782,(+)-Germacrene D,204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m1/s1",C/C/1=C\\CCC(=C)/C=C/[C@H](CC1)C(C)C,GAIBLDCXCZKKJE-RGZOGPIRSA-N,6,4.7,3,NA,NA,1,NA,1,NA,NA,205,NA,NA,68,NA,68,NA,NA,3,5
24771824,N-Pyridazin-3-yl-4-[(3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl)methylidene]piperidine-1-carboxamide,455.4,C23H20F3N5O2,"InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)",C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4,BATCTBJIJJEPHM-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,1,2
24773316,Hopeahainol A,480.4,C28H16O8,"InChI=1S/C28H16O8/c29-15-5-1-13(2-6-15)23-24-20(10-18(32)11-21(24)33)28(14-3-7-16(30)8-4-14)25-19(26(23)34)9-17(31)12-22(25)36-27(28)35/h1-12,29-31,33H/t28-/m0/s1",C1=CC(=CC=C1C2=C3C(=CC(=O)C=C3O)[C@]4(C5=C(C2=O)C=C(C=C5OC4=O)O)C6=CC=C(C=C6)O)O,ZDIDNYXNHOCPFJ-NDEPHWFRSA-N,4,2.5,4,NA,NA,NA,NA,NA,NA,NA,359,NA,NA,NA,NA,NA,NA,NA,1,4
24774692,Garcinielliptone HC,416.5,C25H36O5,"InChI=1S/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,27,29H,11-13H2,1-8H3/t18-/m1/s1",CC(C)C(=O)C1=C2C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C[C@@H](O2)C(C)(C)O,ZAIOIYBNXHWCBT-GOSISDBHSA-N,3,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24776144,CID 24776144,322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15?,16+,17-,19-,20-/m0/s1",CN1C[C@@]2([C@@H]3[C@H]1[C@@H]4C2CC([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-XXVYUQGQSA-N,9,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
24776445,Vismodegib,421.3,C19H14Cl2N2O3S,"InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)",CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl,BPQMGSKTAYIVFO-UHFFFAOYSA-N,15,3.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,116,NA,NA,1,2
24778489,Prostaglandin E2 1-glyceryl ester,426.5,C23H38O7,"InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,22+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O,RJXVYMMSQBYEHN-LVXZDWGESA-N,7,1.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,1,1
24779591,Secosterol-B,418.7,C27H46O3,"InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)20-9-10-21-24-22(12-13-25(20,21)4)26(5)14-11-19(29)15-27(26,30)23(24)16-28/h16-24,29-30H,6-15H2,1-5H3/t18-,19+,20-,21?,22?,23-,24?,25-,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2[C@H]([C@]4([C@@]3(CC[C@@H](C4)O)C)O)C=O)C,XILGKUFKDWNZBF-PWNNJZATSA-N,5,7.2,2,NA,NA,NA,NA,5,NA,1,172,NA,NA,NA,NA,430,NA,86,3,8
24779593,Secosterol-A,418.7,C27H46O3,"InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20+,21+,22-,23?,24+,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CC[C@@H]([C@H]2CC=O)[C@]3(CC[C@@H](CC3=O)O)C)C,YAKOGNWFSAFQBB-CGPSQUAXSA-N,6,6.7,2,NA,NA,NA,NA,5,NA,1,169,NA,NA,NA,NA,423,NA,85,3,8
24779658,"3beta,7alpha-Dihydroxycholest-5-en-26-oic acid",432.6,C27H44O4,"InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20-,21?,22?,23-,24?,26+,27-/m1/s1",C[C@H](CCCC(C)C(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C,GYJSAWZGYQXRBS-MHVQQGETSA-N,4,6,2,NA,NA,NA,NA,2,NA,NA,182,NA,NA,NA,NA,182,NA,NA,2,4
24779659,7alpha-Hydroxy-3-oxocholest-4-en-26-oic acid,430.6,C27H42O4,"InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21?,22?,23-,24?,26+,27-/m1/s1",C[C@H](CCCC(C)C(=O)O)[C@H]1CCC2[C@@]1(CCC3C2[C@@H](CC4=CC(=O)CC[C@]34C)O)C,SATGKQGFUDXGAX-PFUVQFFQSA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
24788740,Ipatasertib,458,C24H32ClN5O2,"InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1",C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O,GRZXWCHAXNAUHY-NSISKUIASA-N,11,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
24794416,Q-VD-OPh hydrate,513.5,C26H25F2N3O6,"InChI=1S/C26H25F2N3O6/c1-14(2)23(31-25(35)19-11-10-15-6-3-4-9-18(15)29-19)26(36)30-20(12-22(33)34)21(32)13-37-24-16(27)7-5-8-17(24)28/h3-11,14,20,23H,12-13H2,1-2H3,(H,30,36)(H,31,35)(H,33,34)/t20-,23-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COC1=C(C=CC=C1F)F)NC(=O)C2=NC3=CC=CC=C3C=C2,OOBJCYKITXPCNS-REWPJTCUSA-N,6,3.7,2,NA,1,1,NA,5,NA,NA,141,NA,70,70,NA,352,NA,NA,4,9
24795069,Valbenazine,418.6,C24H38N2O4,"InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1",CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1OC(=O)[C@H](C(C)C)N)OC)OC,GEJDGVNQKABXKG-CFKGEZKQSA-N,12,4.3,NA,1,11,3,7,NA,11,NA,NA,70,774,211,492,NA,774,NA,5,33
24795080,"TC-6683, Azd1446",240.68,C11H13ClN2O2,"InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2",C1C2CN(CC2CN1)C(=O)C3=CC=C(O3)Cl,GTUIQNHJSXQMKW-UHFFFAOYSA-N,10,1.4,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
24796710,"1-O,2-O-Isopropylidene-3-O,5-[methylene(1H-tetrazole-5,1-diyl)]-5-deoxy-alpha-D-xylofuranose",254.24,C10H14N4O4,"InChI=1S/C10H14N4O4/c1-10(2)17-8-7-5(16-9(8)18-10)3-14-6(4-15-7)11-12-13-14/h5,7-9H,3-4H2,1-2H3/t5-,7+,8-,9-/m1/s1",CC1(O[C@@H]2[C@@H]3[C@@H](CN4C(=NN=N4)CO3)O[C@@H]2O1)C,FYKVOJGVZGZHIH-VCGXYPBASA-N,1,-0.9,2,NA,NA,NA,NA,2,NA,NA,161,NA,NA,NA,NA,161,NA,NA,2,4
24797083,Marinopyrrole A,510.1,C22H12Cl4N2O4,"InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H",C1=CC=C(C(=C1)C(=O)C2=CC(=C(N2C3=C(NC(=C3Cl)Cl)C(=O)C4=CC=CC=C4O)Cl)Cl)O,QYPJBTMRYKRTFG-UHFFFAOYSA-N,6,8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
24800465,Indolactam S,289.33,C15H19N3O3,"InChI=1S/C15H19N3O3/c1-18-12-4-2-3-11-14(12)9(6-16-11)5-10(7-19)17-15(21)13(18)8-20/h2-4,6,10,13,16,19-20H,5,7-8H2,1H3,(H,17,21)/t10-,13-/m0/s1",CN1[C@H](C(=O)N[C@@H](CC2=CNC3=C2C1=CC=C3)CO)CO,MQIYUQSNQJUAQG-GWCFXTLKSA-N,1,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24801909,"(2R)-2-Phenyl-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile",457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11?,12?,13+,14+,15+,16+,17?,18?,19+,20+/m0/s1",C1=CC=C(C=C1)[C@H](C#N)O[C@H]2C([C@@H]([C@@H](C(O2)CO[C@H]3C([C@@H]([C@@H](C(O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-ZPVJLWCPSA-N,9,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
24804396,"6-Benzothiazolol, 2-(6-(methyl-11c-amino)-3-pyridinyl",256.31,C13H11N3OS,"InChI=1S/C13H11N3OS/c1-14-12-5-2-8(7-15-12)13-16-10-4-3-9(17)6-11(10)18-13/h2-7,17H,1H3,(H,14,15)/i1-1",[11CH3]NC1=NC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O,FYTAUNFPOYWHBC-BJUDXGSMSA-N,7,2.9,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
24810000,"2(1H)-Pyridinone, 5-(5-amino-3-(4-fluorophenyl)-2-pyrazinyl)-1-(1-methylethyl)-",324.4,C18H17FN4O,"InChI=1S/C18H17FN4O/c1-11(2)23-10-13(5-8-16(23)24)17-18(22-15(20)9-21-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3,(H2,20,22)",CC(C)N1C=C(C=CC1=O)C2=NC=C(N=C2C3=CC=C(C=C3)F)N,MNUJNGGYFNZUNB-UHFFFAOYSA-N,9,1.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,1,2
24812126,"3,4-Dimethoxy-N-(4-(3-nitrophenyl)-5-(piperidin-1-ylmethyl)thiazol-2-yl)benzenesulfonaMide",518.6,C23H26N4O6S2,"InChI=1S/C23H26N4O6S2/c1-32-19-10-9-18(14-20(19)33-2)35(30,31)25-23-24-22(16-7-6-8-17(13-16)27(28)29)21(34-23)15-26-11-4-3-5-12-26/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,25)",COC1=C(C=C(C=C1)S(=O)(=O)NC2=NC(=C(S2)CN3CCCCC3)C4=CC(=CC=C4)[N+](=O)[O-])OC,AOZLMMDVJOGGEQ-UHFFFAOYSA-N,7,4,1,NA,1,NA,NA,1,NA,NA,100,NA,100,NA,NA,100,NA,NA,3,3
24812712,Phenyl 2-sulfanylethanesulfonate,218.3,C8H10O3S2,"InChI=1S/C8H10O3S2/c9-13(10,7-6-12)11-8-4-2-1-3-5-8/h1-5,12H,6-7H2",C1=CC=C(C=C1)OS(=O)(=O)CCS,GLXYWSUWRSKQBR-UHFFFAOYSA-N,3,1.8,1,1,NA,1,NA,1,1,NA,68,68,NA,68,NA,68,68,NA,5,5
24812721,"2-[(2-Methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide",377.4,C22H23N3O3,"InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)",COCCNC1=C(C=CC(=C1)N2C3=C(C(=O)CCC3)C4=CC=CC=C42)C(=O)N,XQKFKSJUBJPOLY-UHFFFAOYSA-N,8,3.1,2,NA,NA,2,NA,1,1,1,134,NA,NA,134,NA,67,67,67,5,7
24812758,Canagliflozin,444.5,C24H25FO5S,"InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1",CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F,XTNGUQKDFGDXSJ-ZXGKGEBGSA-N,14,3.2,2,NA,NA,1,NA,1,NA,NA,161,NA,NA,55,NA,80,NA,NA,3,4
24812799,"1-(7-Hydroxy-6-methoxy-3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one",235.28,C13H17NO3,"InChI=1S/C13H17NO3/c1-3-13(16)14-5-4-9-7-12(17-2)11(15)6-10(9)8-14/h6-7,15H,3-5,8H2,1-2H3",CCC(=O)N1CCC2=CC(=C(C=C2C1)O)OC,BEDYMEDICHGLSE-UHFFFAOYSA-N,6,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
24813764,Methyl 3-O-feruloylquinate,382.4,C18H22O9,"InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(23)26-2)8-12(20)16(14)22/h3-7,12,14,16,19-20,22,24H,8-9H2,1-2H3/b6-4+/t12-,14-,16-,18+/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@@](C[C@H]([C@H]2O)O)(C(=O)OC)O)O,CPYDMLXRLHYXSV-JVCGYDKASA-N,1,0.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
24815760,"(2S)-2-(Benzenesulfonamido)-N-[(1S,2S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide",484.6,C26H32N2O5S,"InChI=1S/C26H32N2O5S/c1-16(2)15-20(28-34(32,33)19-13-9-6-10-14-19)26(31)27-23(17(3)4)25(30)22-21(24(22)29)18-11-7-5-8-12-18/h5-14,16-17,20,23,25,28,30H,15H2,1-4H3,(H,27,31)/t20-,23-,25-/m0/s1",CC(C)C[C@@H](C(=O)N[C@H]([C@H](C1=C(C1=O)C2=CC=CC=C2)O)C(C)C)NS(=O)(=O)C3=CC=CC=C3,AHGUSCIGPLCZRU-OPHFCASCSA-N,4,4.5,2,NA,NA,NA,NA,1,NA,NA,172,NA,NA,NA,NA,86,NA,NA,2,3
24815904,Piromelatine,312.32,C17H16N2O4,"InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)",COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3=CC(=O)C=CO3,PNTNBIHOAPJYDB-UHFFFAOYSA-N,6,1.7,2,NA,NA,1,NA,2,NA,NA,158,NA,NA,79,NA,158,NA,NA,3,5
24820755,D-gamma-Glutamyl phosphate,227.11,C5H10NO7P,"InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/t3-/m1/s1",C(CC(=O)OP(=O)(O)O)[C@H](C(=O)O)N,PJRXVIJAERNUIP-GSVOUGTGSA-N,4,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
24821094,Ibrutinib,440.5,C25H24N6O2,"InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1",C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N,XYFPWWZEPKGCCK-GOSISDBHSA-N,15,3.6,2,1,NA,1,NA,NA,NA,NA,101,50,NA,50,NA,NA,NA,NA,3,4
24822371,Florbetapir (18F),359.4,C20H25FN2O3,"InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1",CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F],YNDIAUKFXKEXSV-CRYLGTRXSA-N,12,3.5,522,217,NA,10,1,85,3,12,30642,12738,NA,587,59,4990,176,704,7,850
24825674,"(1S,2R,4As,6aS,6bR,8R,9R,10R,11R,12aR,12bR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H](C5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O,PRAUVHZJPXOEIF-BUCRYOTJSA-N,3,4.4,2,1,NA,1,NA,4,NA,NA,152,76,NA,76,NA,304,NA,NA,4,8
24825675,Redermic,975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-HCZMHFOYSA-N,4,-1.2,5,1,NA,2,NA,7,1,NA,360,72,NA,144,NA,504,72,NA,5,16
24826799,Ponatinib,532.6,C29H27F3N6O,"InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)",CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5,PHXJVRSECIGDHY-UHFFFAOYSA-N,15,4.1,1,NA,NA,2,NA,2,NA,NA,58,NA,NA,117,NA,117,NA,NA,3,5
24831714,Sotagliflozin,424.9,C21H25ClO5S,"InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1",CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O)Cl,QKDRXGFQVGOQKS-CRSSMBPESA-N,12,3.2,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
24832061,"2-[2R,3R-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2R,3R-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24+,25?/m0/s1",COC1=C(C=CC(=C1)[C@@H]2C(OC3=C(O2)C=C(C=C3)C4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-HHXGKTILSA-N,6,2.4,8,NA,NA,3,NA,4,NA,NA,496,NA,NA,186,NA,248,NA,NA,3,15
24832075,CID 24832075,654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38-/m1/s1",C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-UDTOXTEMSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
24832091,Ethyl cellulose,454.5,C20H38O11,"InChI=1S/C20H38O11/c1-6-26-10-12-16(17(27-7-2)18(28-8-3)20(25-5)30-12)31-19-14(23)13(22)15(24-4)11(9-21)29-19/h11-23H,6-10H2,1-5H3",CCOCC1C(C(C(C(O1)OC)OCC)OCC)OC2C(C(C(C(O2)CO)OC)O)O,ZZSNKZQZMQGXPY-UHFFFAOYSA-N,11,-1.5,2,NA,NA,1,NA,2,NA,NA,119,NA,NA,60,NA,119,NA,NA,3,5
24832657,"[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23-,24+,25-,26+,28+,29-,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-LOCDBSKESA-N,4,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
24832659,Benzoylmesaconine,589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-IJNXHYLPSA-N,5,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
24832676,Aconitinum,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-NPVHKAFCSA-N,9,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
24833628,2-[4-[2-[Diethyl(tetradecyl)azaniumyl]ethyl]piperazin-1-yl]ethyl-diethyl-tetradecylazanium,679.2,C44H94N4,"InChI=1S/C44H94N4/c1-7-13-15-17-19-21-23-25-27-29-31-33-41-47(9-3,10-4)43-39-45-35-37-46(38-36-45)40-44-48(11-5,12-6)42-34-32-30-28-26-24-22-20-18-16-14-8-2/h7-44H2,1-6H3/q+2",CCCCCCCCCCCCCC[N+](CC)(CC)CCN1CCN(CC1)CC[N+](CC)(CC)CCCCCCCCCCCCCC,UMIREPDCYPKTTE-UHFFFAOYSA-N,0,15,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
24833843,H-Thr-Lys-Pro-D-Arg-OH,500.6,C21H40N8O6,"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14-,15+,16+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)O)N)O,IESDGNYHXIOKRW-LEOABGAYSA-N,5,-7,1,NA,NA,1,NA,2,1,NA,64,NA,NA,64,NA,129,64,NA,4,5
24836820,10-Nitro-9E-octadecenoic acid,327.5,C18H33NO4,"InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/b17-15+",CCCCCCCC/C(=C\\CCCCCCCC(=O)O)/[N+](=O)[O-],WRADPCFZZWXOTI-BMRADRMJSA-N,10,6.7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
24836903,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-NINYGSDHSA-N,0,-3.9,10,18,1,2,NA,6,1,NA,616,1057,66,132,NA,370,66,NA,6,38
24839733,N-[(2r)-Butan-2-Yl]-1-(2-Chlorophenyl)-N-Methylisoquinoline-3-Carboxamide,352.9,C21H21ClN2O,"InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3/t14-/m1/s1",CC[C@@H](C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl,RAVIZVQZGXBOQO-CQSZACIVSA-N,9,5.5,18,4,6,9,1,16,4,NA,1276,284,425,638,71,1135,284,NA,7,58
24840667,"33-[(2R,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,40?,41+,42?,43-,44+,46+,47?/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2CC3C(C(CC(O3)(CC(C(CCC(CC(CC(CC(=O)OC(C(C(C(C=CC=CCCC=CC=CC=CC=C2)C)O)C)C)O)O)O)O)O)O)O)C(=O)O)O)N)O,VQOXZBDYSJBXMA-YRYSSRCWSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
24846132,Hetastarch,736.7,C29H52O21,"InChI=1S/C29H52O21/c1-10-15(34)16(35)24(13(8-33)45-10)49-28-20(39)18(37)25(50-29-26(43-5-4-30)21(40)23(42-3)12(7-32)47-29)14(48-28)9-44-27-19(38)17(36)22(41-2)11(6-31)46-27/h10-40H,4-9H2,1-3H3",CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCO)O)O)O)O,CWSZBVAUYPTXTG-UHFFFAOYSA-N,11,-7.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,1,1
24847750,Butaclamolum,361.5,C25H31NO,"InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25+/m1/s1",CC(C)(C)[C@@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O,ZZJYIKPMDIWRSN-RQTOMXEWSA-N,9,5,2,NA,NA,3,NA,NA,1,NA,151,NA,NA,226,NA,NA,75,NA,3,6
24847856,Galactoarabinan,500.5,C20H36O14,"InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3",CC1C(C(C(C(O1)CO)O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)OC)O)O)OC)O)O,SATHPVQTSSUFFW-UHFFFAOYSA-N,6,-4.2,4,NA,NA,1,NA,3,NA,NA,235,NA,NA,59,NA,176,NA,NA,3,8
24847865,"(1S,2S,5S,7R,8R,9R,11R,13S,14R)-8-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27-,28+,29+,32+,33+,36-,37-,38-,40+,42-,43-/m1/s1",CC[C@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-ZHVJIJPXSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
24847874,"[(1S,2S,4R)-4-[(2R)-2-[(1R,9S,12S,15S,16E,18R,19R,21S,23S,24E,26E,28E,30R,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35+,36-,37+,39-,40-,41+,42+,44+,45-,46+,47+,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@H](/C(=C/C=C/C=C/[C@H](C[C@@H](C(=O)[C@@H]([C@@H](/C(=C/[C@@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@@H]([C@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-ZJEVVSOISA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
24848483,"2-[(1r)-1-[[(4-Chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl]-5-fluorobenzenepropanoic acid",497.9,C23H19ClF3NO4S,"InChI=1S/C23H19ClF3NO4S/c1-14(20-9-5-17(25)12-15(20)2-11-23(29)30)28(22-13-18(26)6-10-21(22)27)33(31,32)19-7-3-16(24)4-8-19/h3-10,12-14H,2,11H2,1H3,(H,29,30)/t14-/m1/s1",C[C@H](C1=C(C=C(C=C1)F)CCC(=O)O)N(C2=C(C=CC(=C2)F)F)S(=O)(=O)C3=CC=C(C=C3)Cl,YHSPZTXQDUETMK-CQSZACIVSA-N,2,5.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24848920,CID 24848920,303.4,C17H25N3O2,"InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m1/s1",C1C[C@@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N,SYOKIDBDQMKNDQ-JULPFRMLSA-N,8,0.9,9,5,1,5,NA,4,1,NA,502,279,56,279,NA,223,56,NA,6,25
24851355,Firibastat,368.5,C8H20N2O6S4,"InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8-/m0/s1",C(CS(=O)(=O)O)[C@@H](CSSC[C@H](CCS(=O)(=O)O)N)N,HJPXZXVKLGEMGP-YUMQZZPRSA-N,5,-6.9,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
24854122,4'-O-Methyldiplacone,438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-19(27)13-24-25(26(18)30)21(29)14-23(32-24)17-9-11-22(31-4)20(28)12-17/h6,8-9,11-13,23,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t23-/m0/s1",CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)OC)O)O)/C)C,FVUVHWPNLPHERN-SICWBLJQSA-N,5,6.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24856225,"Dimethyl (3R)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate",332.4,C17H20N2O5,"InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m0/s1",COC(=O)N1C(=O)[C@@](N1C(=O)OC)(C2CCCC2)C3=CC=CC=C3,ZRHWCAFAIHTQKD-KRWDZBQOSA-N,8,3.2,2,NA,NA,NA,NA,2,1,NA,186,NA,NA,NA,NA,186,93,NA,3,5
24856436,Adavosertib,500.6,C27H32N8O2,"InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)",CC(C)(C1=NC(=CC=C1)N2C3=NC(=NC=C3C(=O)N2CC=C)NC4=CC=C(C=C4)N5CCN(CC5)C)O,BKWJAKQVGHWELA-UHFFFAOYSA-N,10,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
24857286,Fasiglifam,524.6,C29H32O7S,"InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1",CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C,BZCALJIHZVNMGJ-HSZRJFAPSA-N,9,4.7,2,1,NA,NA,NA,2,NA,NA,141,70,NA,NA,NA,141,NA,NA,3,5
24857397,Tulrampator,380.4,C20H17FN4O3,"InChI=1S/C20H17FN4O3/c21-13-3-1-2-12(8-13)6-7-25-20(27)15-10-18-16(9-17(15)22-23-25)19(26)24(11-28-18)14-4-5-14/h1-3,8-10,14H,4-7,11H2",C1CC1N2COC3=C(C2=O)C=C4C(=C3)C(=O)N(N=N4)CCC5=CC(=CC=C5)F,JHCFQXNWYDLBOG-UHFFFAOYSA-N,7,3.5,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
24858429,Fddnp,293.3,C18H16FN3,"InChI=1S/C18H16FN3/c1-13(17(11-20)12-21)14-3-4-16-10-18(22(2)8-7-19)6-5-15(16)9-14/h3-6,9-10H,7-8H2,1-2H3",CC(=C(C#N)C#N)C1=CC2=C(C=C1)C=C(C=C2)N(C)CCF,IAVCEBMLYVGBLA-UHFFFAOYSA-N,8,4.3,78,27,NA,6,NA,19,1,2,5505,1906,NA,423,NA,1341,71,141,6,133
24860538,"(1R,4S,4As,8aR)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene",364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5?,6+,7-,10+,11?/m0/s1",C1[C@@H]2C=CC1[C@H]3[C@@H]2[C@]4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-SUFXPJIHSA-N,13,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
24860543,"5-Chloro-2,2-dimethyl-N-[(5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide",348.9,C19H25ClN2O2,"InChI=1S/C19H25ClN2O2/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23)/t13?,14-,15?/m1/s1",CC1(CC2=C(O1)C(=CC(=C2)Cl)C(=O)NC3C[C@H]4CCC(C3)N4C)C,SPKBYQZELVEOLL-SHARSMKWSA-N,5,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
24860582,"1H-1,4-Diazepine-1-pentanamide, 4-acetylhexahydro-N-(5-(4-methoxyphenyl)-1H-pyrazol-3-yl)-",413.5,C22H31N5O3,"InChI=1S/C22H31N5O3/c1-17(28)27-13-5-12-26(14-15-27)11-4-3-6-22(29)23-21-16-20(24-25-21)18-7-9-19(30-2)10-8-18/h7-10,16H,3-6,11-15H2,1-2H3,(H2,23,24,25,29)",CC(=O)N1CCCN(CC1)CCCCC(=O)NC2=NNC(=C2)C3=CC=C(C=C3)OC,LKMWIEHGNOUIAH-UHFFFAOYSA-N,7,1.7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
24862414,cis-Lithospermic acid,538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24+/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-XPXASJQOSA-N,3,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
24862533,Acutissimalignan B,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,8-10,14,21-22H,7,11H2,1-2H3/b15-8+/t14-/m1/s1",COC1=C(C=CC(=C1)C[C@@H]\\2COC(=O)/C2=C/C3=CC(=C(C=C3)O)OC)O,RJVKWKAOIHNOQD-VLHYRRCOSA-N,4,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
24864132,Matrine oxide,264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17+/m0/s1",C1C[C@@H]2[C@H]3CCC[N@+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-JARXUMMXSA-N,10,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
24866313,(R)-1-(2-Oxo-2-(4-(4-(pyrimidin-2-yl)phenyl)piperazin-1-yl)ethyl)-N-(3-(pyridin-4-yl)-1H-indazol-5-yl)pyrrolidine-3-carboxamide,587.7,C33H33N9O2,"InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1",C1CN(C[C@@H]1C(=O)NC2=CC3=C(C=C2)NN=C3C4=CC=NC=C4)CC(=O)N5CCN(CC5)C6=CC=C(C=C6)C7=NC=CC=N7,HDAJDNHIBCDLQF-RUZDIDTESA-N,9,2.5,4,NA,NA,1,NA,3,NA,NA,284,NA,NA,71,NA,213,NA,NA,3,8
24866612,"(6S)-6-N-[2-[4-(4-Phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",475.7,C28H37N5S,"InChI=1S/C28H37N5S/c1-2-14-32(25-12-13-26-27(21-25)34-28(29)30-26)18-15-31-16-19-33(20-17-31)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,25H,2,12-21H2,1H3,(H2,29,30)/t25-/m0/s1",CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C3=CC=CC=C3)[C@H]4CCC5=C(C4)SC(=N5)N,YDLWLYDTYNHXBM-VWLOTQADSA-N,7,5.6,NA,NA,NA,3,NA,3,1,NA,NA,NA,NA,273,NA,273,91,NA,3,7
24867231,"2-(2-Chlorophenyl)-5,7-dihydroxy-8-[(3S)-3-hydroxy-1-methyl-4-piperidyl]chromone",401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12?,17-/m1/s1",CN1CCC([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-RGUGMKFQSA-N,7,3.3,8,NA,NA,7,NA,10,1,NA,466,NA,NA,408,NA,583,58,NA,4,26
24867474,"[[(2R,3R,4R,5R)-5-(6-Amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",553.28,C11H18N5O13P3S,"InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6+,7-,10-/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,XNOBOKJVOTYSJV-GAWUUDPSSA-N,0,-4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
24867478,"(4As,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",408.1,C10H11BrN5O6P,"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5?,6-,9?/m0/s1",C1[C@H]2[C@@H](C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O,DVKQVRZMKBDMDH-LLMKBAGISA-N,0,-1.5,4,NA,NA,1,NA,4,NA,NA,230,NA,NA,57,NA,230,NA,NA,3,9
24867490,"(4R)-4-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one",586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)[C@H]6CC(=O)OC6)O)CO)O)O)O)O,ZTFGOPUOTATSAL-LZGKLYRASA-N,6,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
24867561,Polymethylpentene,407.03,C13H17O7Sb,"InChI=1S/C7H7.C6H10O7.Sb/c1-7-5-3-2-4-6-7;7-1-2(8)3(9)4(10)5(11)6(12)13;/h3-6H,1H3;2-5,7,10-11H,1H2,(H,12,13);/q;-2;+2/t;2-,3?,4+,5+;/m.1./s1",CC1=CC=C(C=C1)[Sb]2O[C@@H](C(O2)[C@@H]([C@@H](C(=O)O)O)O)CO,SFGYJGURMJHMEY-SQZJSASFSA-N,2,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
24867845,"(4R)-4-[(1R,3S,5S,9S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one",586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14-,15-,16+,17?,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@H]4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)[C@H]6CC(=O)OC6)C)O)CO)O)O)O)O,ZTFGOPUOTATSAL-PAYGLNIRSA-N,6,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
24867865,"[(2R,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol",324.4,C20H24N2O2,"InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20?/m0/s1",COC1=CC2=C(C=CN=C2C=C1)C([C@H]3CC4CCN3C[C@@H]4C=C)O,LOUPRKONTZGTKE-BEFZOFJQSA-N,13,2.9,37,34,NA,18,NA,13,4,NA,1763,1620,NA,858,NA,620,191,NA,5,106
24868322,Oryzanol,616.9,C41H60O4,"InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m1/s1",C[C@H](CCC(=C)C(C)C)[C@H]1CCC2[C@@]1(CC[C@]34[C@]2(CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,ZIWPYEIAPMTNTE-WTHHACQLSA-N,7,12.6,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
24868421,Albiflorin,480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1",C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,QQUHMASGPODSIW-ICECTASOSA-N,7,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
24870922,"(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12-,20-13-,21-16-,29-17+/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",C[C@H]1C/C(=C\\C=C/[C@@H]([C@H](OC(=O)/C(=C\\C(=C/[C@H]([C@H]1O)C)\\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-ROZMNZCYSA-N,9,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
24870925,"(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(Allylamino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10-,20-15-/t17-,19+,24+,25+,27-,29+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\\[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)/C)C)O)OC,AYUNIORJHRXIBJ-BGGMETADSA-N,5,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
24870960,CID 24870960,560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17+,22+,23+,24-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\\[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)/C)C)O)OC,QTQAWLPCGQOSGP-BMBHCMFXSA-N,5,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
24871714,Furan L,274.35,C17H22O3,"InChI=1S/C17H22O3/c1-3-4-5-6-7-14-9-11-16(20-14)13-8-10-15(18)17(12-13)19-2/h8-12,18H,3-7H2,1-2H3",CCCCCCC1=CC=C(O1)C2=CC(=C(C=C2)O)OC,PHQNTQLWXSUOLC-UHFFFAOYSA-N,5,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
24873435,Simeprevir,749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1",CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-VDWJNHBNSA-N,15,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
24875259,Antroquinonol,390.6,C24H38O4,"InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1",C[C@@H]1[C@H]([C@H](C(=C(C1=O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,LJTSIMVOOOLKOL-FNRDIUJOSA-N,9,5.8,1,1,NA,NA,NA,NA,NA,NA,76,76,NA,NA,NA,NA,NA,NA,2,2
24875298,Feppa F-18,379.4,C22H21FN2O3,"InChI=1S/C22H21FN2O3/c1-17(26)25(16-18-7-5-6-10-21(18)27-14-12-23)20-15-24-13-11-22(20)28-19-8-3-2-4-9-19/h2-11,13,15H,12,14,16H2,1H3/i23-1",CC(=O)N(CC1=CC=CC=C1OCC[18F])C2=C(C=CN=C2)OC3=CC=CC=C3,HCUHRHHLUUZJEQ-VNRZBHCFSA-N,6,3.6,4,NA,NA,5,NA,5,2,NA,307,NA,NA,384,NA,384,154,NA,4,16
24875299,[18F]Norchloro-fluoro-homoepibatidine,205.26,C12H15FN2,"InChI=1S/C12H15FN2/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9/h4-5,7,9-11,15H,1-3,6H2/i13-1",C1CC2CC(C(C1)N2)C3=CN=C(C=C3)[18F],FDFUKZJWVPEZEH-HSGWXFLFSA-N,3,2,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
24875318,"(2R,3'R,3Ar,4S,4'R,5'R,6R,6'S,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@@H]([C@H]([C@@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-WRWUMOMGSA-N,9,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
24879338,Berkeleyamide D,331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-11(2)10-17(23)15(21)18(16(22)19-17)14(20)9-13(24-18)8-12-6-4-3-5-7-12/h3-7,9,11,15,21,23H,8,10H2,1-2H3,(H,19,22)",CC(C)CC1(C(C2(C(=O)C=C(O2)CC3=CC=CC=C3)C(=O)N1)O)O,KYPWBBBOBAOGSQ-UHFFFAOYSA-N,6,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24881008,6-Iodo-nordihydrocapsaicin,419.3,C17H26INO3,"InChI=1S/C17H26INO3/c1-12(2)7-5-4-6-8-17(21)19-11-13-9-16(22-3)15(20)10-14(13)18/h9-10,12,20H,4-8,11H2,1-3H3,(H,19,21)",CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1I)O)OC,MGJQSBQUFTWMOG-UHFFFAOYSA-N,5,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
24883465,6-Methylprednisolone,374.5,C22H30O5,"InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12?,14-,15-,17-,19+,20-,21-,22-/m0/s1",CC1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,VHRSUDSXCMQTMA-UWKORSIYSA-N,6,1.9,NA,1,NA,NA,NA,1,NA,NA,NA,70,NA,NA,NA,70,NA,NA,2,2
24883466,Antibiotic S 7481F1,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42+,43-,44+,45-,46+,47+,49+,50-,51+,52-/m1/s1",CC[C@@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-VJRYSDSKSA-N,10,7.5,58,16,21,60,3,116,21,NA,2018,557,731,2087,104,4036,731,NA,7,295
24883658,"[(1R,2R,6S,7S,8R,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate",654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28?,30-,31?,32-,33-,34+,35-,36+,37+,38?/m1/s1",C[C@@H]1[C@H]([C@]2([C@H]3C4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-ZTUXJITESA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
24883856,"(1R,3R,10R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8?,9-,10+,11?,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@H](O4)OC(=O)C6O)C(C5)C(C)(C)C)O,FPUXKXIZEIDQKW-DCKBSNKZSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
24883993,"(1R,3R,6R,10R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9?,10+,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@H](C(=O)O[C@H]6O4)O)C(C5)C(C)(C)C)O,SQOJOAFXDQDRGF-GEBJGAAZSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
24883994,"(1R,3R,10R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9?,10?,11+,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2O)C6([C@H](O4)OC(=O)C6O)C(C5)C(C)(C)C)O,SQOJOAFXDQDRGF-OUKFJUMTSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
24884905,"2-Acetyl-1-ethyl-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline",249.3,C14H19NO3,"InChI=1S/C14H19NO3/c1-4-12-11-8-13(17)14(18-3)7-10(11)5-6-15(12)9(2)16/h7-8,12,17H,4-6H2,1-3H3",CCC1C2=CC(=C(C=C2CCN1C(=O)C)OC)O,NPRHNPPLQLNYHL-UHFFFAOYSA-N,5,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
24889797,2-[3-[[4-(2-Chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]acetamide,513,C27H30ClFN4O3,"InChI=1S/C27H30ClFN4O3/c28-21-5-3-6-22(29)25(21)18-8-10-31(11-9-18)16-20-19-4-1-2-7-23(19)33(17-24(30)34)26(20)27(35)32-12-14-36-15-13-32/h1-7,18H,8-17H2,(H2,30,34)",C1CN(CCC1C2=C(C=CC=C2Cl)F)CC3=C(N(C4=CC=CC=C43)CC(=O)N)C(=O)N5CCOCC5,YEDOPHDWRSVQOP-UHFFFAOYSA-N,4,3.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
24892715,Dolichyl phosphate,440.6,C25H45O4P,"InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/b22-13+,23-15+,24-17-",CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O,GYBNOAFGEKAZTA-QOLULZROSA-N,7,7.7,4,NA,NA,NA,NA,1,NA,NA,287,NA,NA,NA,NA,72,NA,NA,2,5
24892721,Dolichyl diphosphate,520.6,C25H46O7P2,"InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-",CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O,MXGLYEVGJRXBTP-QOLULZROSA-N,8,6.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
24892726,Glucomannan,666.6,C24H42O21,"InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18?,19-,20-,21-,22+,23+,24+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)OC4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O,LUEWUZLMQUOBSB-FSKGGBMCSA-N,6,-9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
24892733,3beta-Hydroxysterol,248.4,C17H28O,"InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1",C1CC2CCC3C4CC[C@@H](CC4CCC3C2C1)O,FPXSXMFOYWRHDX-HZGJFSSPSA-N,3,5.1,5,NA,NA,NA,NA,NA,NA,NA,363,NA,NA,NA,NA,NA,NA,NA,1,5
24892764,"Di-trans,poly-cis-pentaprenyl diphosphate",518.6,C25H44O7P2,"InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/b22-13+,23-15+,24-17-,25-19-",CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)C,JMVSBFJBMXQNJW-PSTDWBAXSA-N,5,6.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
24892775,"Dtdp 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose",530.31,C16H24N2O14P2,"InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,11+,12+,13+,14-/m0/s1",C[C@H]1[C@@H](C(=O)C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O,CZNNQWMLAHSKRA-NVAFIHLTSA-N,3,-3.8,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
24892842,Rociverina,339.5,C20H37NO3,"InChI=1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16?,18-,20+/m1/s1",CCN(CC)CC(C)OC(=O)[C@H]1CCCC[C@@]1(C2CCCCC2)O,XPYLKZZOBVLVHB-QDKIRNHSSA-N,6,4.8,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
24893979,"(S)-3,5-Dichloro-N-((1-((2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl)-4-fluoropiperidin-4-yl)methyl)benzamide",431.4,C21H29Cl2FN2O2,"InChI=1S/C21H29Cl2FN2O2/c1-20(2)12-15(3-8-28-20)13-26-6-4-21(24,5-7-26)14-25-19(27)16-9-17(22)11-18(23)10-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,25,27)/t15-/m0/s1",CC1(C[C@H](CCO1)CN2CCC(CC2)(CNC(=O)C3=CC(=CC(=C3)Cl)Cl)F)C,DKNDOKIVCXTFHJ-HNNXBMFYSA-N,8,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
24895166,Ent-Sauchinone,356.4,C20H20O6,"InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m0/s1",C[C@H]1C[C@H]2[C@@H]3[C@H]([C@@H]1C)C4=CC5=C(C=C4O[C@]36C(=CC2=O)OCO6)OCO5,GMTJIWUFFXGFHH-NRRZXPMOSA-N,1,2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
24895172,"2-(2-(4-(2-Fluoroethoxy)phenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)-N,N-diethylacetamide",398.5,C22H27FN4O2,"InChI=1S/C22H27FN4O2/c1-5-26(6-2)20(28)14-19-21(17-7-9-18(10-8-17)29-12-11-23)25-27-16(4)13-15(3)24-22(19)27/h7-10,13H,5-6,11-12,14H2,1-4H3",CCN(CC)C(=O)CC1=C2N=C(C=C(N2N=C1C3=CC=C(C=C3)OCCF)C)C,FLZZFWBNYJNHMY-UHFFFAOYSA-N,10,3.2,7,3,1,2,NA,8,NA,NA,510,219,73,146,NA,583,NA,NA,5,21
24896135,"Methyl (4aS,6aR,6bS,12aS,14aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate",505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22?,24+,29+,30-,31-,32+/m1/s1",C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,WPTTVJLTNAWYAO-OROHISIGSA-N,8,6.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
24896136,"2-Cyano-3,12-dioxooleana-1,9-dien-28-oic acid",491.7,C31H41NO4,"InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21?,23+,28+,29-,30-,31+/m1/s1",C[C@@]12CC[C@]3(CCC(C[C@@H]3[C@H]1C(=O)C=C4[C@]2(CCC5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)O,TXGZJQLMVSIZEI-YASXASFSSA-N,3,6.4,NA,NA,1,NA,NA,2,NA,NA,NA,NA,76,NA,NA,152,NA,NA,2,3
24896605,Flutafuranol,258.25,C14H11FN2O2,"InChI=1S/C14H11FN2O2/c1-16-13-5-3-10(14(15)17-13)12-7-8-6-9(18)2-4-11(8)19-12/h2-7,18H,1H3,(H,16,17)",CNC1=NC(=C(C=C1)C2=CC3=C(O2)C=CC(=C3)O)F,MYNQXTDIPMCJCR-UHFFFAOYSA-N,7,3.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
24898002,Didehydro-Cortistatin A,470.6,C30H34N2O3,"InChI=1S/C30H34N2O3/c1-28-10-8-21-15-23-26(33)27(34)24(32(2)3)16-29(23)11-12-30(21,35-29)25(28)7-6-22(28)19-5-4-18-9-13-31-17-20(18)14-19/h4-6,8-9,13-15,17,24-27,33-34H,7,10-12,16H2,1-3H3/t24-,25+,26+,27+,28+,29+,30+/m0/s1",C[C@]12CC=C3C=C4[C@H]([C@@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC=C2C6=CC7=C(C=C6)C=CN=C7)O5)N(C)C)O)O,HSNLDXFFYGOHED-WMHCEBKNSA-N,4,2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,1,1
24898732,6-(1H-Imidazol-1-yl)-2-phenylquinazoline,272.3,C17H12N4,InChI=1S/C17H12N4/c1-2-4-13(5-3-1)17-19-11-14-10-15(6-7-16(14)20-17)21-9-8-18-12-21/h1-12H,C1=CC=C(C=C1)C2=NC=C3C=C(C=CC3=N2)N4C=CN=C4,CSZGXYBGYFNSCO-UHFFFAOYSA-N,8,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
24899382,"(3Aalpha,7abeta)-Hexahydro-2,2-dimethyl-5-benzyl-7-hydroxy-1,3-dioxolo[4,5-c]pyridine-7alpha-methanol",293.36,C16H23NO4,"InChI=1S/C16H23NO4/c1-15(2)20-13-9-17(8-12-6-4-3-5-7-12)10-16(19,11-18)14(13)21-15/h3-7,13-14,18-19H,8-11H2,1-2H3/t13-,14+,16-/m0/s1",CC1(O[C@H]2CN(C[C@@]([C@@H]2O1)(CO)O)CC3=CC=CC=C3)C,KUHSTSBQRXUAPJ-LZWOXQAQSA-N,1,0.4,4,2,NA,3,NA,2,NA,1,239,119,NA,179,NA,119,NA,60,5,12
24899919,Isodojaponin D,448.5,C24H32O8,"InChI=1S/C24H32O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-30-14(2)26)22(4,11-25)8-7-19(24)32-15(3)27/h16-19,25H,1,5-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1",CC(=O)OC[C@@H]1[C@](CC[C@@H]([C@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)OC(=O)C)(C)CO,WUJRTWPLVYPKCG-QITKAHHGSA-N,6,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
24906255,UCH-L1 Inhibitor,397.6,C17H11Cl3N2O3,"InChI=1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3",CC(=O)ON=C1C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=CC(=C3)Cl)Cl,OPQRFPHLZZPCCH-UHFFFAOYSA-N,5,4.6,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,249,NA,166,NA,NA,2,5
24906274,3-(4-Iodophenyl)-2-sulfanylprop-2-enoic acid,306.12,C9H7IO2S,"InChI=1S/C9H7IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)",C1=CC(=CC=C1C=C(C(=O)O)S)I,DJCVSFWGKYHMKH-UHFFFAOYSA-N,4,2.9,1,NA,NA,1,NA,6,NA,NA,72,NA,NA,72,NA,432,NA,NA,3,8
24906275,(Z)-3-Amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile,335.3,C16H12F3N3S,"InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2",C1=CC=C(C(=C1)C(=C(N)SC2=CC=C(C=C2)N)C#N)C(F)(F)F,JLOXTZFYJNCPIS-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
24906297,"3-(1,3-Benzodioxol-5-ylmethylidene)-2-oxopyrrolidine-1-carbaldehyde",245.23,C13H11NO4,"InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2",C1CN(C(=O)C1=CC2=CC3=C(C=C2)OCO3)C=O,LZGGUFLRKIMBDQ-UHFFFAOYSA-N,4,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
24936081,"(-)-N6-(2-(4-(Biphenyl-4-yl)piperazin-1-yl)-ethyl)-N6-propyl-4,5,6,7-tetrahydrobenzo[d]thiazole-2,6-diamine",475.7,C28H37N5S,"InChI=1S/C28H37N5S/c1-2-14-32(25-12-13-26-27(21-25)34-28(29)30-26)18-15-31-16-19-33(20-17-31)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,25H,2,12-21H2,1H3,(H2,29,30)",CCCN(CCN1CCN(CC1)C2=CC=C(C=C2)C3=CC=CC=C3)C4CCC5=C(C4)SC(=N5)N,YDLWLYDTYNHXBM-UHFFFAOYSA-N,6,5.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
24939147,Ainsliadimer A,506.6,C30H34O7,"InChI=1S/C30H34O7/c1-13-5-7-17-15(3)26(32)36-24(17)22-19(13)11-21(31)28(22)9-10-29(34)23-20(12-30(28,29)35)14(2)6-8-18-16(4)27(33)37-25(18)23/h17-20,22-25,34-35H,1-12H2/t17-,18-,19-,20-,22-,23-,24-,25-,28+,29-,30-/m0/s1",C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@]5([C@@]4(C[C@@H]6[C@H]5[C@@H]7[C@@H](CCC6=C)C(=C)C(=O)O7)O)O)OC(=O)C2=C,QYIHABZOQGFHJO-RLKQMHIPSA-N,4,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
24941956,"(1R,3S,4R,9R,10R,12S,13R,14S,17S,19S,21R)-3,6,10,13,14,19-Hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione",495.6,C30H41NO5,"InChI=1S/C30H41NO5/c1-16-10-20-23(21(32)11-16)18(3)24(34)25-26(20,4)15-30-28(6,27(25,5)13-22(33)36-30)7-8-29-12-17(2)9-19(35-29)14-31(29)30/h11,17-20,23,25H,7-10,12-15H2,1-6H3/t17-,18+,19+,20+,23-,25-,26-,27+,28-,29-,30+/m0/s1",C[C@H]1C[C@@H]2CN3[C@](C1)(O2)CC[C@@]4([C@]35C[C@]6([C@@H]7CC(=CC(=O)[C@H]7[C@H](C(=O)[C@@H]6[C@]4(CC(=O)O5)C)C)C)C)C,MHFATIOKBJDEOV-HBNWOICASA-N,3,4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
24946690,Bitopertin,543.5,C21H20F7N3O4S,"InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1",C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CCN(CC2)C3=C(C=C(C=N3)C(F)(F)F)F,YUUGYIUSCYNSQR-LBPRGKRZSA-N,10,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
24949376,Carbacrine,513.1,C31H33ClN4O,"InChI=1S/C31H33ClN4O/c32-21-14-15-24-28(20-21)36-26-11-4-2-9-23(26)31(24)34-18-6-16-33-17-7-19-37-29-13-5-12-27-30(29)22-8-1-3-10-25(22)35-27/h1,3,5,8,10,12-15,20,33,35H,2,4,6-7,9,11,16-19H2,(H,34,36)",C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCNCCCOC4=CC=CC5=C4C6=CC=CC=C6N5,LPEKEPLZQKHSPL-UHFFFAOYSA-N,7,8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
24951165,[1-(4-Fluoro)phenyl-2-methyl-5-(4-methylsulphonyl)phenyl-3-(2-methoxyethyl)]-1H-pyrrole,387.5,C21H22FNO3S,"InChI=1S/C21H22FNO3S/c1-15-17(12-13-26-2)14-21(23(15)19-8-6-18(22)7-9-19)16-4-10-20(11-5-16)27(3,24)25/h4-11,14H,12-13H2,1-3H3",CC1=C(C=C(N1C2=CC=C(C=C2)F)C3=CC=C(C=C3)S(=O)(=O)C)CCOC,WVSCJHNPJSMDST-UHFFFAOYSA-N,6,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
24951314,Tert-Butyl (4-(3-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)isoxazol-5-yl)phenyl)carbamate,446.5,C22H30N4O6,"InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)24-16-11-9-15(10-12-16)18-14-17(26-32-18)20(28)23-13-7-5-4-6-8-19(27)25-30/h9-12,14,30H,4-8,13H2,1-3H3,(H,23,28)(H,24,29)(H,25,27)",CC(C)(C)OC(=O)NC1=CC=C(C=C1)C2=CC(=NO2)C(=O)NCCCCCCC(=O)NO,WWGBHDIHIVGYLZ-UHFFFAOYSA-N,9,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
24958200,Niraparib,320.4,C19H20N4O,"InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1",C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N,PCHKPVIQAHNQLW-CQSZACIVSA-N,12,2.2,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
24964624,MK-2206,407.5,C25H21N5O,"InChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)",C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N,ULDXWLCXEDXJGE-UHFFFAOYSA-N,10,3,3,NA,NA,3,NA,6,NA,NA,192,NA,NA,192,NA,372,NA,NA,3,12
24965990,Suvorexant,450.9,C23H23ClN6O2,"InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1",C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl,JYTNQNCOQXFQPK-MRXNPFEDSA-N,14,4.9,14,10,1,1,NA,3,NA,1,913,652,65,65,NA,196,NA,65,6,30
24966999,"[(1S,2S,4R)-4-[4-(2,3-Dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate",443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18?,19-/m0/s1",C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N,MPUQHZXIXSTTDU-VTLWGUCJSA-N,5,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,193,NA,NA,2,4
24970878,Cl-amidine,310.78,C14H19ClN4O2,"InChI=1S/C14H19ClN4O2/c15-9-12(16)18-8-4-7-11(13(17)20)19-14(21)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,16,18)(H2,17,20)(H,19,21)/t11-/m0/s1",C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(CCl)N)C(=O)N,BPWATVWOHQZVRP-NSHDSACASA-N,7,0.5,2,NA,NA,NA,NA,2,NA,NA,145,NA,NA,NA,NA,145,NA,NA,2,4
24977901,5-Phenyl-1H-pyrrole-2-carboxamide,186.21,C11H10N2O,"InChI=1S/C11H10N2O/c12-11(14)10-7-6-9(13-10)8-4-2-1-3-5-8/h1-7,13H,(H2,12,14)",C1=CC=C(C=C1)C2=CC=C(N2)C(=O)N,UJRVXQLROLCWDL-UHFFFAOYSA-N,2,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
24978538,Navitoclax,974.6,C47H55ClF3N5O6S3,"InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1",CC1(CCC(=C(C1)CN2CCN(CC2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)N[C@H](CCN5CCOCC5)CSC6=CC=CC=C6)S(=O)(=O)C(F)(F)F)C7=CC=C(C=C7)Cl)C,JLYAXFNOILIKPP-KXQOOQHDSA-N,12,9.6,1,NA,NA,NA,NA,5,NA,NA,61,NA,NA,NA,NA,303,NA,NA,2,6
24978539,8-{2-[(1E)-3-Hydroxypent-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}octanoic acid,308.4,C18H28O4,"InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10-16,19H,2-9H2,1H3,(H,21,22)/b12-10+",CCC(/C=C/C1C=CC(=O)C1CCCCCCCC(=O)O)O,OXXJZDJLYSMGIQ-ZRDIBKRKSA-N,2,3.5,1,1,1,NA,NA,1,NA,NA,77,77,77,NA,NA,77,NA,NA,4,4
24978555,"[(1R,2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26?,29+,30+/m0/s1",C[C@H]1C/C=C/[C@H]2C(C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-ICOFXKMRSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
24978601,Acetoside,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20?,22-,23+,24+,25?,26?,27?,28?,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-LPTZEFPASA-N,3,-0.5,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
24982182,"(4Ar,5R,6aS,6bR,9R,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19-,20?,21?,22+,23-,26-,27-,28+,29+,30+/m0/s1",C[C@@]12CCC3[C@@](C1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C,KGGGRGBDMBZXKF-NAOQAKNZSA-N,4,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
24987875,Nelonicline,313.4,C17H19N3OS,"InChI=1S/C17H19N3OS/c1-2-4-12(5-3-1)16-18-19-17(22-16)21-15-13-6-11-7-14(15)10-20(8-11)9-13/h1-5,11,13-15H,6-10H2",C1C2CC3CN(C2)CC1C3OC4=NN=C(S4)C5=CC=CC=C5,QZDCYUCETTWCMO-UHFFFAOYSA-N,5,3.2,6,NA,NA,1,NA,NA,1,NA,508,NA,NA,85,NA,NA,85,NA,3,8
24996872,"3-Isopropyl-5-(4-(((6-(4-(methylsulfonyl)phenyl)pyridin-3-yl)oxy)methyl)piperidin-1-yl)-1,2,4-oxadiazole",456.6,C23H28N4O4S,"InChI=1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3",CC(C)C1=NOC(=N1)N2CCC(CC2)COC3=CN=C(C=C3)C4=CC=C(C=C4)S(=O)(=O)C,AYJRTVVIBJSSKN-UHFFFAOYSA-N,9,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
25007767,"(1S,4R)-3-(4-Methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid",268.31,C13H20N2O4,"InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m1/s1",CN1CCN(CC1)C(=O)C2[C@H]3CC[C@@H](C2C(=O)O)O3,JUQMLSGOTNKJKI-MFQSTILNSA-N,6,-3,NA,1,1,1,NA,1,NA,NA,NA,81,81,81,NA,81,NA,NA,4,4
25008296,(S)-3-(2-Amino-3-methylbutanamido)propane-1-sulfonic acid,238.31,C8H18N2O4S,"InChI=1S/C8H18N2O4S/c1-6(2)7(9)8(11)10-4-3-5-15(12,13)14/h6-7H,3-5,9H2,1-2H3,(H,10,11)(H,12,13,14)/t7-/m0/s1",CC(C)[C@@H](C(=O)NCCCS(=O)(=O)O)N,NRZRFNYKMSAZBI-ZETCQYMHSA-N,5,-3,8,1,NA,NA,NA,3,NA,NA,694,87,NA,NA,NA,260,NA,NA,3,12
25009726,Unii-nch0QD81ZR,460.3,C20H18BrN3O3S,"InChI=1S/C20H18BrN3O3S/c21-15-6-8-16(9-7-15)28-13-18(25)22-17-12-24(23-19(17)20(26)27)11-10-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,22,25)(H,26,27)",C1=CC=C(C=C1)CCN2C=C(C(=N2)C(=O)O)NC(=O)CSC3=CC=C(C=C3)Br,ZRLJEHIUGYTTSZ-UHFFFAOYSA-N,5,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
25010556,"[(2S,3S,4R,5S,6S)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate",425.5,C12H25O12S2,"InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/p+1/t5-,6+,7+,8+,9-,10-,11+,12+,25?/m0/s1",C1[C@H]([C@@H]([C@H]([S+]1C[C@H]([C@H]([C@@H]([C@H]([C@H](CO)O)O)O)OS(=O)(=O)O)O)CO)O)O,OMKXVFDVAGCPBS-RAPQXRGMSA-O,3,-4.8,1,NA,1,NA,NA,4,NA,NA,74,NA,74,NA,NA,295,NA,NA,3,6
25010558,"[(2S,3S,4R,5S,6R)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] hydrogen sulfate",425.5,C12H25O12S2,"InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/p+1/t5-,6-,7-,8-,9+,10+,11-,12-,25?/m1/s1",C1[C@H]([C@@H]([C@H]([S+]1C[C@H]([C@H]([C@@H]([C@H]([C@@H](CO)O)O)O)OS(=O)(=O)O)O)CO)O)O,OMKXVFDVAGCPBS-FFSDUWKUSA-O,3,-4.8,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,NA,NA,NA,2,2
25010776,Ethyl 4-(2-(2-methylbenzamido)ethylamino)piperidine-1-carboxylate,333.4,C18H27N3O3,"InChI=1S/C18H27N3O3/c1-3-24-18(23)21-12-8-15(9-13-21)19-10-11-20-17(22)16-7-5-4-6-14(16)2/h4-7,15,19H,3,8-13H2,1-2H3,(H,20,22)",CCOC(=O)N1CCC(CC1)NCCNC(=O)C2=CC=CC=C2C,ZBSSIYGXZQZYDM-UHFFFAOYSA-N,5,2,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
25011726,Pantothenyl-Aminoethanol-11-Pivalic Acid,346.42,C16H30N2O6,"InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1",CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O,BUEKNBNKVUKNIB-LBPRGKRZSA-N,4,0,1,1,NA,2,NA,2,NA,NA,72,72,NA,144,NA,144,NA,NA,4,6
25016538,"(S)-4-[(Ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine",219.28,C12H17N3O,"InChI=1S/C12H17N3O/c1-2-15(11-6-4-3-5-7-11)8-10-9-16-12(13)14-10/h3-7,10H,2,8-9H2,1H3,(H2,13,14)/t10-/m0/s1",CCN(C[C@H]1COC(=N1)N)C2=CC=CC=C2,PPONHQQJLWPUPH-JTQLQIEISA-N,8,1.4,1,NA,NA,3,NA,1,1,NA,85,NA,NA,254,NA,85,85,NA,4,6
25016666,Hookerianamide J,442.7,C28H46N2O2,"InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1",C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C=C(C)C)C)C)N(C)C,UBWMSSICUOCSHT-BJHCZKLTSA-N,6,5.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
25018668,1-O-Acetyl britannilactone,308.4,C17H24O5,"InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3",CC1=C(C(C2C(C1)OC(=O)C2=C)O)C(C)CCCOC(=O)C,QKUFZFLZBUSEHN-UHFFFAOYSA-N,4,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
25021165,"4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate",520.5,C27H24N2O9,"InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2",C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-],SEGYOKHGGFKMCX-UHFFFAOYSA-N,8,4.2,6,1,3,2,NA,5,1,NA,404,67,202,135,NA,336,67,NA,6,18
25021170,"(5Z,8Z,11Z,14Z)-Icosa-5,8,11,14-tetraenyl methyl phosphorofluoridate",386.5,C21H36FO3P,"InChI=1S/C21H36FO3P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-26(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCOP(=O)(OC)F,HNVKMEOEBANRAT-ZKWNWVNESA-N,3,6.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
25022668,"2-Cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid",382.5,C25H22N2O2,"InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)",C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=C3C=C(C=N4)C5=CC=CC=C5)C(=O)O,WVSBGSNVCDAMCF-UHFFFAOYSA-N,8,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
25025505,4-((4-(1H-Tetrazol-1-yl)phenoxy)methyl)-2-(1-(5-ethylpyrimidin-2-yl)piperidin-4-yl)thiazole,448.5,C22H24N8OS,"InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3",CCC1=CN=C(N=C1)N2CCC(CC2)C3=NC(=CS3)COC4=CC=C(C=C4)N5C=NN=N5,NFTMKHWBOINJGM-UHFFFAOYSA-N,9,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
25025654,2-[4-[2-[5-(Cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid,374.5,C24H26N2O2,"InChI=1S/C24H26N2O2/c27-24(28)22-8-4-3-7-21(22)19-12-9-17(10-13-19)11-14-23-25-16-20(26-23)15-18-5-1-2-6-18/h3-4,7-10,12-13,16,18H,1-2,5-6,11,14-15H2,(H,25,26)(H,27,28)",C1CCC(C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O,OENIXTHWZWFYIV-UHFFFAOYSA-N,7,6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
25025860,"2-(4-(2-(4-(2,2-Dimethylbutyl)-1H-imidazol-2-yl)ethyl)phenyl)pyridine",333.5,C22H27N3,"InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)",CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=N3,WVAKRQOMAINQPU-UHFFFAOYSA-N,7,5.5,4,1,1,NA,NA,2,NA,NA,256,64,64,NA,NA,128,NA,NA,4,8
25027363,Saridegib,504.8,C29H48N2O3S,"InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1",C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@@]6([C@H]5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1,HZLFFNCLTRVYJG-WWGOJCOQSA-N,11,4.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
25030040,CID 25030040,359.2,C19H12Cl2O3,"InChI=1S/C19H12Cl2O3/c20-14-6-12(7-15(21)10-14)18-16(22)8-13(9-17(18)23)19(24)11-4-2-1-3-5-11/h1-10,22-23H",C1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)C3=CC(=CC(=C3)Cl)Cl)O,CRNLOOZHRPDURJ-UHFFFAOYSA-N,7,5.4,2,NA,NA,2,NA,4,NA,NA,169,NA,NA,169,NA,339,NA,NA,3,8
25044798,"L-Buthionine-[S,R]-sulfoximine",222.31,C8H18N2O3S,"InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14+/m0/s1",CCCC[S@@](=N)(=O)CC[C@@H](C(=O)O)N,KJQFBVYMGADDTQ-JKYUHCHBSA-N,4,-0.6,NA,NA,NA,11,NA,7,NA,NA,NA,NA,NA,747,NA,476,NA,NA,2,18
25052519,Deudextromethorphan,277.4,C18H25NO,"InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1/i1D3,2D3",[2H]C([2H])([2H])N1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC([2H])([2H])[2H],MKXZASYAUGDDCJ-QNNIAVNKSA-N,5,3.4,2,3,NA,NA,NA,NA,NA,NA,171,256,NA,NA,NA,NA,NA,NA,2,5
25055438,"(1E,6E)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione",324.3,C19H16O5,"InChI=1S/C19H16O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-11,20,23-24H,12H2/b8-3+,9-4+",C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O,YZCBFQDXCIWDOS-BQYBEJQRSA-N,6,3.4,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
25056407,Corylifol A,390.5,C25H26O4,"InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+",CC(=CCC/C(=C/CC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)/C)C,ZBHUUXLHDOUMKM-REZTVBANSA-N,7,6.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
25058126,Cephalosporin,387.4,C15H21N3O7S,"InChI=1S/C15H21N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12H,1-6,16H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11+,12-/m1/s1",C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N,JGKXEMYIHDYWCZ-JFUSQASVSA-N,7,-3.1,3,2,NA,NA,NA,4,NA,NA,131,88,NA,NA,NA,175,NA,NA,3,9
25058173,Bodipy,191.98,C9H7BF2N2,InChI=1S/C9H7BF2N2/c11-10(12)13-5-1-3-8(13)7-9-4-2-6-14(9)10/h1-7H,[B-]1(N2C=CC=C2C=C3[N+]1=CC=C3)(F)F,GUHHEAYOTAJBPT-UHFFFAOYSA-N,8,NULL,13,2,2,3,NA,15,NA,NA,732,113,113,169,NA,844,NA,NA,5,35
25058176,"{[2-(2-{2-[Bis(carboxymethyl)amino]-5-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy}ethoxy)-4-methylphenyl](carboxymethyl)amino}acetic acid",736.6,C36H30F2N2O13,"InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)",CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)N(CC(=O)O)CC(=O)O,OUVXYXNWSVIOSJ-UHFFFAOYSA-N,5,4,11,NA,1,2,NA,19,NA,NA,669,NA,61,122,NA,1156,NA,NA,4,33
25059749,"1-Benzyl-N-(3,4-difluorobenzyl)-2-isopropyl-6-(2-methoxyethoxy)-1H-indole-3-carboxamide",492.6,C29H30F2N2O3,"InChI=1S/C29H30F2N2O3/c1-19(2)28-27(29(34)32-17-21-9-12-24(30)25(31)15-21)23-11-10-22(36-14-13-35-3)16-26(23)33(28)18-20-7-5-4-6-8-20/h4-12,15-16,19H,13-14,17-18H2,1-3H3,(H,32,34)",CC(C)C1=C(C2=C(N1CC3=CC=CC=C3)C=C(C=C2)OCCOC)C(=O)NCC4=CC(=C(C=C4)F)F,GOYJNCFLJXZTMT-UHFFFAOYSA-N,6,5.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25060069,"1,1,1-Trifluoro-6-(2-naphthalenyl)-2-hexanone",280.28,C16H15F3O,"InChI=1S/C16H15F3O/c17-16(18,19)15(20)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,1,4-5,8H2",C1=CC=C2C=C(C=CC2=C1)CCCCC(=O)C(F)(F)F,VCWWTQMRNJSJGC-UHFFFAOYSA-N,6,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25062766,Momelotinib,414.5,C23H22N6O2,"InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)",C1COCCN1C2=CC=C(C=C2)NC3=NC=CC(=N3)C4=CC=C(C=C4)C(=O)NCC#N,ZVHNDZWQTBEVRY-UHFFFAOYSA-N,11,2.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
25065981,4-Carbamothioylphenyl 2-(6-methoxynaphthalen-2-yl)propanoate,365.4,C21H19NO3S,"InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)",CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N,YCNMAPLPQYQJFC-UHFFFAOYSA-N,8,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
25068281,"beta-D-Glucopyranoside, (2E,4S)-4-hydroxy-3,7-dimethyl-2,6-octadienyl",332.39,C16H28O7,"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12+,13+,14-,15+,16+/m0/s1",CC(=CC[C@@H](/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O)C,PBPYEEMQIFDGSQ-MOIFMYGASA-N,3,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
25073193,Resolvin D6,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(24)18-19-22(25)26/h3-5,8-14,16-17,20-21,23-24H,2,6-7,15,18-19H2,1H3,(H,25,26)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1",CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCC(=O)O)O)O,JKPUWSZSJINVLB-OSKNXYPTSA-N,7,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
25074458,H-Leu-Glu-Ser-Ile-Phe-Arg-Ser-Leu-Leu-Phe-Arg-Val-Met-OH,1611,C75H123N19O18S,"InChI=1S/C75H123N19O18S/c1-12-44(10)60(94-70(108)57(39-96)92-63(101)50(27-28-58(97)98)83-61(99)47(76)33-40(2)3)72(110)90-55(37-46-23-17-14-18-24-46)68(106)84-48(25-19-30-81-74(77)78)62(100)91-56(38-95)69(107)88-53(35-42(6)7)65(103)87-52(34-41(4)5)66(104)89-54(36-45-21-15-13-16-22-45)67(105)85-49(26-20-31-82-75(79)80)64(102)93-59(43(8)9)71(109)86-51(73(111)112)29-32-113-11/h13-18,21-24,40-44,47-57,59-60,95-96H,12,19-20,25-39,76H2,1-11H3,(H,83,99)(H,84,106)(H,85,105)(H,86,109)(H,87,103)(H,88,107)(H,89,104)(H,",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N,PWBQRCXCXXGUGY-AJOXZCOLSA-N,6,-1,2,NA,NA,NA,NA,2,NA,NA,169,NA,NA,NA,NA,169,NA,NA,2,4
25074470,Triptorelin,1311.4,C64H82N18O13,"InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8,VXKHXGOKWPXYNA-PGBVPBMZSA-N,12,-0.3,1,1,NA,NA,NA,NA,NA,NA,57,57,NA,NA,NA,NA,NA,NA,2,2
25074887,Cetrorelix,1431,C70H92ClN17O14,"InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(",C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C,SBNPWPIBESPSIF-MHWMIDJBSA-N,14,1.9,4,NA,NA,NA,NA,NA,NA,NA,256,NA,NA,NA,NA,NA,NA,NA,1,4
25075991,Dynorphin B,1570.8,C74H115N21O17,"InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89",C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O,AGTSSZRZBSNTGQ-ITZCFHCWSA-N,7,-3.6,3,NA,2,6,NA,2,NA,NA,211,NA,140,421,NA,140,NA,NA,4,13
25075996,Dynorphin A (1-13),1604,C75H126N24O15,"InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N,OVVIBUHLQIYUEU-IWIISZHXSA-N,11,-4.2,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
25077385,N-alpha-Acetyl-nona-D-arginine amide acetate,1464.7,C56H113N37O10,"InChI=1S/C56H113N37O10/c1-29(94)85-31(12-3-21-77-49(60)61)40(96)87-33(14-5-23-79-51(64)65)42(98)89-35(16-7-25-81-53(68)69)44(100)91-37(18-9-27-83-55(72)73)46(102)93-38(19-10-28-84-56(74)75)47(103)92-36(17-8-26-82-54(70)71)45(101)90-34(15-6-24-80-52(66)67)43(99)88-32(13-4-22-78-50(62)63)41(97)86-30(39(57)95)11-2-20-76-48(58)59/h30-38H,2-28H2,1H3,(H2,57,95)(H,85,94)(H,86,97)(H,87,96)(H,88,99)(H,89,98)(H,90,101)(H,91,100)(H,92,103)(H,93,102)(H4,58,59,76)(H4,60,61,77)(H4,62,63,78)(H4,64,65,79)(H4,66,67,80)(H4,6",CC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N,LGLVVVCSQBZONM-HCCLCSBVSA-N,6,-13.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
25077406,Neurotensin,1672.9,C78H121N21O20,"InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5,PCJGZPGTCUMMOT-ISULXFBGSA-N,10,-3.7,40,11,15,74,1,34,14,1,2017,555,756,3731,50,1714,706,50,8,190
25077438,Nona-arginine,1423.7,C54H110N36O10,"InChI=1S/C54H110N36O10/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73/h28-36H,1-27,55H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)(H4,56,57,74)(H4,58,59,75)(H4,60,61,76)(H4,62,63,77)(H4,64,65,78)(H4,66,67,79)(H4,68,69,80)(H4,7",C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N,XUNKPNYCNUKOAU-VXJRNSOOSA-N,6,-15.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
25077993,Histrelin,1323.5,C66H86N18O12,"InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/",CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8,HHXHVIJIIXKSOE-QILQGKCVSA-N,14,0.7,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
25078013,H-DL-Pyr-DL-Leu-DL-Tyr-DL-Glu-DL-Asn-DL-Lys-DL-Pro-DL-Arg-DL-Arg-DL-Pro-DL-Tyr-DL-xiIle-DL-Leu-OH,1672.9,C78H121N21O20,"InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(",CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5,PCJGZPGTCUMMOT-UHFFFAOYSA-N,7,-3.7,40,11,15,74,1,34,14,1,2017,555,756,3731,50,1714,706,50,8,190
25078015,Fibrinopeptide A,1536.6,C63H97N19O26,"InChI=1S/C63H97N19O26/c1-29(2)19-37(57(102)73-32(6)53(98)76-35(15-17-48(91)92)55(100)70-24-43(85)68-23-42(84)69-25-46(88)82-51(30(3)4)61(106)77-36(62(107)108)13-10-18-67-63(65)66)79-58(103)38(20-33-11-8-7-9-12-33)80-59(104)39(21-49(93)94)75-45(87)27-71-54(99)34(14-16-47(89)90)74-44(86)26-72-56(101)41(28-83)81-60(105)40(22-50(95)96)78-52(97)31(5)64/h7-9,11-12,29-32,34-41,51,83H,10,13-28,64H2,1-6H3,(H,68,85)(H,69,84)(H,70,100)(H,71,99)(H,72,101)(H,73,102)(H,74,86)(H,75,87)(H,76,98)(H,77,106)(H,78,97)(H,79,103",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N,JWICNZAGYSIBAR-LEEGLKINSA-N,4,-9.9,1,NA,NA,NA,NA,2,NA,NA,55,NA,NA,NA,NA,109,NA,NA,2,3
25078060,Apelin-13,1550.8,C69H111N23O16S,"InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,1",CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N,XXCCRHIAIBQDPX-PEWBXTNBSA-N,8,-7.1,5,1,1,7,NA,12,3,NA,317,63,63,444,NA,762,190,NA,6,29
25078100,Spantide I,1497.8,C75H108N20O13,"InChI=1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90",CC(C)C[C@@H](C(=O)N)NC(=O)C(CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C6CCCN6C(=O)[C@H](CCCCN)NC(=O)C7CCCN7C(=O)[C@@H](CCCN=C(N)N)N,SAPCBHPQLCZCDV-PGNFWBDCSA-N,6,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
25078121,Cerebellin,1632.8,C69H113N23O23,"InChI=1S/C69H113N23O23/c1-9-33(4)52(66(112)84-42(19-15-21-76-69(73)74)58(104)88-48(30-96)64(110)92-53(37(8)97)67(113)86-44(24-49(72)98)61(107)87-45(68(114)115)23-39-25-75-31-78-39)91-56(102)36(7)80-63(109)47(29-95)89-60(106)43(22-38-16-11-10-12-17-38)85-55(101)35(6)81-65(111)51(32(2)3)90-59(105)41(18-13-14-20-70)83-54(100)34(5)79-62(108)46(28-94)82-50(99)26-77-57(103)40(71)27-93/h10-12,16-17,25,31-37,40-48,51-53,93-97H,9,13-15,18-24,26-30,70-71H2,1-8H3,(H2,72,98)(H,75,78)(H,77,103)(H,79,108)(H,80,109)(H,81,",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)N,ADHFFUOAOLWHGU-JPDUFPOXSA-N,4,-11.3,3,1,NA,NA,NA,2,NA,NA,225,75,NA,NA,NA,150,NA,NA,3,6
25078261,Rimorphin,1570.8,C74H115N21O17,"InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89",CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N,AGTSSZRZBSNTGQ-UHFFFAOYSA-N,5,-3.6,3,NA,2,6,NA,2,NA,NA,211,NA,140,421,NA,140,NA,NA,4,13
25079075,Spantide,1497.8,C75H108N20O13,"InChI=1S/C75H108N20O13/c1-42(2)35-55(64(80)98)89-67(101)56(36-43(3)4)90-69(103)59(39-46-41-85-51-23-11-9-20-48(46)51)93-68(102)57(37-44-17-6-5-7-18-44)91-70(104)58(38-45-40-84-50-22-10-8-19-47(45)50)92-66(100)52(27-29-62(78)96)86-65(99)53(28-30-63(79)97)87-71(105)61-26-16-34-95(61)74(108)54(24-12-13-31-76)88-72(106)60-25-15-33-94(60)73(107)49(77)21-14-32-83-75(81)82/h5-11,17-20,22-23,40-43,49,52-61,84-85H,12-16,21,24-39,76-77H2,1-4H3,(H2,78,96)(H2,79,97)(H2,80,98)(H,86,99)(H,87,105)(H,88,106)(H,89,101)(H,90",CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](CCCN=C(N)N)N,SAPCBHPQLCZCDV-CHPWDEGWSA-N,8,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
25081093,Yggflrrqfkvvt,1570.8,C74H115N21O17,"InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89",C[C@@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O,AGTSSZRZBSNTGQ-CALFBKFISA-N,3,-3.6,3,NA,2,6,NA,2,NA,NA,211,NA,141,422,NA,141,NA,NA,4,13
25081457,"[Nphe1,Arg14,Lys15]nociceptin-NH2",1665.9,C73H124N28O17,"InChI=1S/C73H124N28O17/c1-42(91-57(106)40-90-70(118)59(44(3)103)101-68(116)53(35-45-19-6-4-7-20-45)93-58(107)39-89-56(105)38-88-55(104)37-84-36-46-21-8-5-9-22-46)61(109)95-50(26-16-32-85-71(78)79)65(113)98-49(25-12-15-31-76)67(115)100-54(41-102)69(117)92-43(2)62(110)96-51(27-17-33-86-72(80)81)66(114)97-48(24-11-14-30-75)64(112)99-52(28-18-34-87-73(82)83)63(111)94-47(60(77)108)23-10-13-29-74/h4-9,19-22,42-44,47-54,59,84,102-103H,10-18,23-41,74-76H2,1-3H3,(H2,77,108)(H,88,104)(H,89,105)(H,90,118)(H,91,106)(H,",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CNCC2=CC=CC=C2)O,JEXLNFNIIVBCHM-OSMJMQRHSA-N,7,-8.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,1,1
25081552,Ac-Cys(1)-Nle-Arg-His-D-2Nal-Arg-Trp-Gly-Cys(1)-NH2,1266.5,C58H79N19O10S2,"InChI=1S/C58H79N19O10S2/c1-3-4-14-40-51(82)72-41(16-9-20-65-57(60)61)53(84)77-45(25-37-27-64-31-69-37)55(86)75-43(23-33-18-19-34-11-5-6-12-35(34)22-33)54(85)73-42(17-10-21-66-58(62)63)52(83)76-44(24-36-26-67-39-15-8-7-13-38(36)39)50(81)68-28-48(79)71-46(49(59)80)29-88-89-30-47(56(87)74-40)70-32(2)78/h5-8,11-13,15,18-19,22,26-27,31,40-47,67H,3-4,9-10,14,16-17,20-21,23-25,28-30H2,1-2H3,(H2,59,80)(H,64,69)(H,68,81)(H,70,78)(H,71,79)(H,72,82)(H,73,85)(H,74,87)(H,75,86)(H,76,83)(H,77,84)(H4,60,61,65)(H4,62,63,66",CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)C)C(=O)N)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC5=CC=CC=C5C=C4)CC6=CN=CN6)CCCN=C(N)N,PUOCNCOPVAOMDE-LQXMKOPKSA-N,1,-0.5,2,NA,NA,NA,NA,2,NA,NA,157,NA,NA,NA,NA,157,NA,NA,2,4
25082538,Compstatin,1550.8,C66H99N23O17S2,"InChI=1S/C66H99N23O17S2/c1-8-32(6)50(68)63(104)86-46-27-108-107-26-45(62(103)89-53(33(7)90)54(69)95)85-56(97)39(14-11-17-74-66(70)71)80-59(100)43(20-36-24-73-29-78-36)83-58(99)42(19-35-23-72-28-77-35)79-48(92)25-76-55(96)41(18-34-22-75-38-13-10-9-12-37(34)38)82-60(101)44(21-49(93)94)84-57(98)40(15-16-47(67)91)81-64(105)51(30(2)3)88-65(106)52(31(4)5)87-61(46)102/h9-10,12-13,22-24,28-33,39-46,50-53,75,90H,8,11,14-21,25-27,68H2,1-7H3,(H2,67,91)(H2,69,95)(H,72,77)(H,73,78)(H,76,96)(H,79,92)(H,80,100)(H,81,105)(",CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)CCC(=O)N)CC(=O)O)CC2=CNC3=CC=CC=C32)CC4=CN=CN4)CC5=CN=CN5)CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)N,RDTRHBCZFDCUPW-KWICJJCGSA-N,8,-6.7,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
25082572,Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-Tyr,1196.2,C51H69N15O19,"InChI=1S/C51H69N15O19/c1-25(59-43(77)30(52)19-40(72)73)42(76)61-32(13-14-39(70)71)46(80)63-33(16-26-6-3-2-4-7-26)47(81)62-31(8-5-15-56-51(53)54)45(79)64-34(18-28-21-55-24-58-28)48(82)65-35(20-41(74)75)49(83)66-37(23-67)44(78)57-22-38(69)60-36(50(84)85)17-27-9-11-29(68)12-10-27/h2-4,6-7,9-12,21,24-25,30-37,67-68H,5,8,13-20,22-23,52H2,1H3,(H,55,58)(H,57,78)(H,59,77)(H,60,69)(H,61,76)(H,62,81)(H,63,80)(H,64,79)(H,65,82)(H,66,83)(H,70,71)(H,72,73)(H,74,75)(H,84,85)(H4,53,54,56)/t25-,30-,31-,32-,33-,34-,35-,36-,",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N,VMZILELIQCLJJB-PMQOQIBXSA-N,1,-7.6,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
25082621,Corazonin,1369.4,C62H84N18O18,"InChI=1S/C62H84N18O18/c1-30(82)50(60(97)75-41(52(65)89)26-47(64)86)80-58(95)44(25-34-27-69-37-12-7-6-11-36(34)37)72-49(88)28-70-53(90)38(13-8-22-68-62(66)67)73-59(96)45(29-81)78-57(94)42(24-33-14-16-35(84)17-15-33)76-54(91)40(18-20-46(63)85)74-56(93)43(23-32-9-4-3-5-10-32)77-61(98)51(31(2)83)79-55(92)39-19-21-48(87)71-39/h3-7,9-12,14-17,27,30-31,38-45,50-51,69,81-84H,8,13,18-26,28-29H2,1-2H3,(H2,63,85)(H2,64,86)(H2,65,89)(H,70,90)(H,71,87)(H,72,88)(H,73,96)(H,74,93)(H,75,97)(H,76,91)(H,77,98)(H,78,94)(H,79,",CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C5CCC(=O)N5)O,UOABGUNWRLWTJU-UHFFFAOYSA-N,4,-6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
25086585,"L-Lysinamide, N2-acetyl-L-arginyl-L-tyrosyl-L-tyrosyl-L-arginyl-L-tryptophyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-L-lysyl-",1781.2,C85H141N27O15,"InChI=1S/C85H141N27O15/c1-52(113)101-61(29-18-46-98-84(94)95)73(117)110-70(49-54-33-37-57(115)38-34-54)82(126)111-69(48-53-31-35-56(114)36-32-53)81(125)109-68(30-19-47-99-85(96)97)80(124)112-71(50-55-51-100-59-21-3-2-20-58(55)59)83(127)108-67(28-10-17-45-92)79(123)107-66(27-9-16-44-91)78(122)106-65(26-8-15-43-90)77(121)105-64(25-7-14-42-89)76(120)104-63(24-6-13-41-88)75(119)103-62(23-5-12-40-87)74(118)102-60(72(93)116)22-4-11-39-86/h2-3,20-21,31-38,51,60-71,100,114-115H,4-19,22-30,39-50,86-92H2,1H3,(H2,93,1",CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N,GJLXVWOMRRWCIB-MERZOTPQSA-N,6,-3.8,NA,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,2,2
25093235,"N-(2-(2-(Dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide",408.4,C22H24N4O4,"InChI=1S/C22H24N4O4/c1-26(2)9-10-28-20-11-15(16-12-23-24-13-16)7-8-17(20)25-22(27)21-14-29-18-5-3-4-6-19(18)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,23,24)(H,25,27)",CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3COC4=CC=CC=C4O3,OQWZIAVXCYIZNN-UHFFFAOYSA-N,7,2.5,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
25093485,"N-(Quinolin-8-yl)-4-(exo-4-aza-3,5-dioxotricyclo[5.2.1.02,6]oct-8-en-4-yl)benzamide",409.4,C25H19N3O3,"InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16?,17?,20-,21+",C1C2C=CC1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6,ZGSXEXBYLJIOGF-BOPNQXPFSA-N,5,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
25102665,"(1R,2R,7S,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/t11-,12+,13-,14+,15+/m0/s1",C[C@H]1CCCC=C[C@@H]2C[C@@H](C[C@H]2[C@@H](C=CC(=O)O1)O)O,KQNZDYYTLMIZCT-XPABHHOTSA-N,7,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
25102784,"(1H-Benzoimidazol-2-yl)-(6,7-dichloro-1,2,3,4-tetrahydronaphthalen-1-yl)amine",332.2,C17H15Cl2N3,"InChI=1S/C17H15Cl2N3/c18-12-8-10-4-3-7-14(11(10)9-13(12)19)20-17-21-15-5-1-2-6-16(15)22-17/h1-2,5-6,8-9,14H,3-4,7H2,(H2,20,21,22)",C1CC(C2=CC(=C(C=C2C1)Cl)Cl)NC3=NC4=CC=CC=C4N3,JHLGZRSIUIFADK-UHFFFAOYSA-N,6,5.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
25108569,Zdevd-AFC,821.7,C36H38F3N5O14,"InChI=1S/C36H38F3N5O14/c1-17(2)30(34(55)42-23(14-27(47)48)32(53)40-19-8-9-20-21(36(37,38)39)13-29(51)58-25(20)12-19)44-31(52)22(10-11-26(45)46)41-33(54)24(15-28(49)50)43-35(56)57-16-18-6-4-3-5-7-18/h3-9,12-13,17,22-24,30H,10-11,14-16H2,1-2H3,(H,40,53)(H,41,54)(H,42,55)(H,43,56)(H,44,52)(H,45,46)(H,47,48)(H,49,50)/t22-,23-,24-,30-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)OCC3=CC=CC=C3,JEPURZRNABGOCW-CQUCHYGKSA-N,2,1.1,1,NA,1,NA,NA,1,NA,NA,93,NA,93,NA,NA,93,NA,NA,3,3
25108644,Z-Val-Val-Arg-AMC,663.8,C34H45N7O7,"InChI=1S/C34H45N7O7/c1-19(2)28(40-32(45)29(20(3)4)41-34(46)47-18-22-10-7-6-8-11-22)31(44)39-25(12-9-15-37-33(35)36)30(43)38-23-13-14-24-21(5)16-27(42)48-26(24)17-23/h6-8,10-11,13-14,16-17,19-20,25,28-29H,9,12,15,18H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)(H4,35,36,37)/t25-,28-,29-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3,VCOVUYXJMHMVNV-FMYROPPKSA-N,2,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
25108681,Z-IETD-fmk,654.7,C30H43FN4O11,"InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)/t17-,18+,20-,21-,25-,26-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1,PHLCQASLWHYEMX-DEKIMQJDSA-N,6,1.2,1,NA,NA,1,NA,5,NA,NA,65,NA,NA,65,NA,324,NA,NA,3,7
25108684,Z-Vdvad-fmk,695.7,C32H46FN5O11,"InChI=1S/C32H46FN5O11/c1-17(2)26(30(44)34-19(5)28(42)35-21(23(39)15-33)13-24(40)47-6)37-29(43)22(14-25(41)48-7)36-31(45)27(18(3)4)38-32(46)49-16-20-11-9-8-10-12-20/h8-12,17-19,21-22,26-27H,13-16H2,1-7H3,(H,34,44)(H,35,42)(H,36,45)(H,37,43)(H,38,46)/t19-,21-,22-,26-,27-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1,ANTIWMNLIROOQF-IREHUOSBSA-N,5,1.8,NA,NA,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,2,2
25108718,Z-Val-Lys-Lys-Arg-MNA,819,C42H62N10O7,"InChI=1S/C42H62N10O7/c1-27(2)36(52-42(57)59-26-28-14-5-4-6-15-28)40(56)51-33(19-10-12-22-44)39(55)49-32(18-9-11-21-43)38(54)50-34(20-13-23-47-41(45)46)37(53)48-30-24-29-16-7-8-17-31(29)35(25-30)58-3/h4-8,14-17,24-25,27,32-34,36H,9-13,18-23,26,43-44H2,1-3H3,(H,48,53)(H,49,55)(H,50,54)(H,51,56)(H,52,57)(H4,45,46,47)/t32-,33-,34-,36-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1=CC2=CC=CC=C2C(=C1)OC)NC(=O)OCC3=CC=CC=C3,WXZZXNOWSNDFIS-RRNXAADDSA-N,3,2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
25108829,Srt2104 (gsk2245840),516.6,C26H24N6O2S2,"InChI=1S/C26H24N6O2S2/c1-17-23(36-25(28-17)18-5-4-8-27-13-18)24(33)29-21-7-3-2-6-20(21)22-15-32-19(16-35-26(32)30-22)14-31-9-11-34-12-10-31/h2-8,13,15-16H,9-12,14H2,1H3,(H,29,33)",CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)NC3=CC=CC=C3C4=CN5C(=CSC5=N4)CN6CCOCC6,LAMQVIQMVKWXOC-UHFFFAOYSA-N,9,4.2,3,NA,1,1,NA,5,NA,NA,230,NA,77,77,NA,384,NA,NA,4,10
25111339,Floribundiquinone A,570.5,C32H26O10,"InChI=1S/C32H26O10/c1-11-6-15-22(17(33)7-11)31(38)24-16(28(15)35)9-19(40-4)26(32(24)39)23-14-8-12(2)42-13(3)21(14)30(37)25-18(34)10-20(41-5)29(36)27(23)25/h6-7,9-10,12-13,33,37,39H,8H2,1-5H3/t12-,13+/m0/s1",C[C@H]1CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2[C@H](O1)C)O)C4=C(C=C5C(=C4O)C(=O)C6=C(C5=O)C=C(C=C6O)C)OC,JFSCNDHDOTUHNS-QWHCGFSZSA-N,1,5.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
25113626,Golgicide A,284.3,C17H14F2N2,"InChI=1S/C17H14F2N2/c18-11-7-14-12-4-1-5-13(12)16(10-3-2-6-20-9-10)21-17(14)15(19)8-11/h1-4,6-9,12-13,16,21H,5H2/t12-,13+,16?/m0/s1",C1C=C[C@H]2[C@@H]1C(NC3=C2C=C(C=C3F)F)C4=CN=CC=C4,NJZHEQOUHLZCOX-FTLRAWMYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
25114442,PF-04418948,409.4,C23H20FNO5,"InChI=1S/C23H20FNO5/c1-29-19-8-4-17-11-20(9-5-16(17)10-19)30-14-23(22(27)28)12-25(13-23)21(26)15-2-6-18(24)7-3-15/h2-11H,12-14H2,1H3,(H,27,28)",COC1=CC2=C(C=C1)C=C(C=C2)OCC3(CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)O,LWJGMYMNSNVCEM-UHFFFAOYSA-N,9,3.5,1,1,NA,NA,NA,1,NA,NA,78,78,NA,NA,NA,78,NA,NA,3,3
25115189,CID 25115189,756.7,C33H40O20,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20-,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O,VNLOLXSJMINBIS-XWAGUSETSA-N,5,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25126515,"Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-",424.4,C23H22F2N4O2,"InChI=1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3/t15-,16-/m1/s1",C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F,ADNQCBKNFSDDHY-HZPDHXFCSA-N,9,3.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
25126798,Ruxolitinib,306.4,C17H18N6,"InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1",C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,HFNKQEVNSGCOJV-OAHLLOKOSA-N,15,2.1,3,NA,NA,1,NA,3,NA,NA,158,NA,NA,53,NA,158,NA,NA,3,7
25128145,Filorexant,420.5,C24H25FN4O2,"InChI=1S/C24H25FN4O2/c1-16-4-8-20(23-26-10-3-11-27-23)21(12-16)24(30)29-14-18(6-5-17(29)2)15-31-22-9-7-19(25)13-28-22/h3-4,7-13,17-18H,5-6,14-15H2,1-2H3/t17-,18-/m1/s1",C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)C)C3=NC=CC=N3)COC4=NC=C(C=C4)F,NPFDWHQSDBWQLH-QZTJIDSGSA-N,10,3.9,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
25137844,"2-Methyspiro(1,3-oxathiolane-5,3)quinuclidine",199.32,C10H17NOS,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m1/s1",CC1O[C@]2(CN3CCC2CC3)CS1,WUTYZMFRCNBCHQ-LHIURRSHSA-N,11,1.5,11,2,NA,2,NA,2,NA,NA,767,139,NA,139,NA,139,NA,NA,4,17
25141050,"(4-Methylphenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate",259.329,C15H20N2O2,"InChI=1S/C15H20N2O2/c1-12-2-4-14(5-3-12)19-15(18)17-11-10-16-8-6-13(17)7-9-16/h2-5,13H,6-11H2,1H3/i1-1",[11CH3]C1=CC=C(C=C1)OC(=O)N2CCN3CCC2CC3,ARTYZBLKDXNPKZ-BJUDXGSMSA-N,8,2.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
25141092,Entrectinib,560.6,C31H34F2N6O2,"InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)",CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6,HAYYBYPASCDWEQ-UHFFFAOYSA-N,12,5.7,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
25141224,"N-Tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine N-oxide",221.3,C12H19N3O,"InChI=1S/C12H19N3O/c1-8-9(2)14-11(10(3)13-8)7-15(16)12(4,5)6/h7H,1-6H3/b15-7-",CC1=C(N=C(C(=N1)C)/C=[N+](/C(C)(C)C)\\[O-])C,BESRYENXPUCIID-CHHVJCJISA-N,5,1.3,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,175,NA,175,NA,NA,2,4
25142456,"6a,7,8,12b-Tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol",269.29,C16H15NO3,"InChI=1S/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2",C1C2C(C3=CC=CC=C3CN2)C4=CC(=C(C=C4O1)O)O,QDUNOUQOKOYLCH-UHFFFAOYSA-N,7,1.9,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,279,NA,186,NA,NA,2,5
25147451,Mannan,666.6,C24H42O21,"InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17-,18+,19-,20-,21-,22+,23+,24+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)O[C@H]4[C@H](O[C@H]([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O,LUEWUZLMQUOBSB-GFVSVBBRSA-N,7,-9,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
25147644,Bradanicline,361.4,C22H23N3O2,"InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1",C1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)NC(=O)C4=CC5=CC=CC=C5O4,OXKRFEWMSWPKKV-GHTZIAJQSA-N,11,3.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
25150857,"N-(1-Benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine",490.6,C28H38N6O2,"InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)",CN1CCCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4CCN(CC4)CC5=CC=CC=C5)OC)OC,OSXFATOLZGZLSK-UHFFFAOYSA-N,8,4.5,1,NA,NA,NA,NA,4,NA,NA,76,NA,NA,NA,NA,285,NA,NA,2,5
25151352,Pexidartinib,417.8,C20H15ClF3N5,"InChI=1S/C20H15ClF3N5/c21-15-6-16-14(10-28-19(16)29-11-15)5-12-2-4-18(26-7-12)27-9-13-1-3-17(25-8-13)20(22,23)24/h1-4,6-8,10-11H,5,9H2,(H,26,27)(H,28,29)",C1=CC(=NC=C1CC2=CNC3=C2C=C(C=N3)Cl)NCC4=CN=C(C=C4)C(F)(F)F,JGWRKYUXBBNENE-UHFFFAOYSA-N,12,4.5,6,1,1,5,NA,10,1,NA,407,68,68,339,NA,679,68,NA,6,24
25154751,Macrolactin S,418.5,C24H34O6,"InChI=1S/C24H34O6/c1-19-12-6-3-2-4-7-15-21(26)18-23(28)22(27)16-11-10-14-20(25)13-8-5-9-17-24(29)30-19/h2,4-5,7-11,14-17,19-23,25-28H,3,6,12-13,18H2,1H3/b4-2+,8-5+,14-10+,15-7+,16-11-,17-9-/t19-,20+,21+,22-,23-/m1/s1",C[C@@H]1CCC/C=C/C=C/[C@@H](C[C@H]([C@@H](/C=C\\C=C\\[C@H](C/C=C/C=C\\C(=O)O1)O)O)O)O,NRAXHZVAYZPXKQ-SQZKRGSRSA-N,4,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
25154867,PF-3845,456.5,C24H23F3N4O2,"InChI=1S/C24H23F3N4O2/c25-24(26,27)19-6-7-22(29-15-19)33-21-5-1-3-18(14-21)13-17-8-11-31(12-9-17)23(32)30-20-4-2-10-28-16-20/h1-7,10,14-17H,8-9,11-13H2,(H,30,32)",C1CN(CCC1CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=CN=CC=C4,NBOJHRYUGLRASX-UHFFFAOYSA-N,8,4.4,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,75,NA,226,NA,NA,2,4
25155069,Macaflavanone C,490.6,C30H34O6,"InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-12,14-15,25,31-32,34H,6,9,13,16H2,1-5H3/t25-,30-/m0/s1",CC(=CCC[C@]1(C=CC2=C(C=CC(=C2O1)O)[C@@H]3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)C)C,URMUEILYNQBSDZ-QCDSWUKFSA-N,4,7.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25162984,"(5'R,10S,11R,12S,14S,15R,16R,18R,19S,20R,26R,29S)-4-Ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25-,26-,27+,28+,29+,30-,31+,32+,33-,34?,35?,36?,38+,40-,41?,42-,44+,45?/m1/s1",CCC1CCC2[C@@H](C([C@H](C3(O2)CC[C@H](C(O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@@]([C@@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-YOKYSHDFSA-N,9,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
25162998,"(2R,3S)-3-Hydroxy-N-[11-[4-[4-[4-[11-[[2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]acetyl]amino]undecanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-11-oxoundecyl]-2-(4-methyltriazol-1-yl)butanamide",1135.4,C56H94N16O9,"InChI=1S/C56H94N16O9/c1-5-35-79-37-39-81-40-38-80-36-26-59-54-60-55(69-31-27-67(28-32-69)50(76)22-18-14-10-6-8-12-16-20-24-57-49(75)44-71-43-48(64-65-71)41-46(3)73)62-56(61-54)70-33-29-68(30-34-70)51(77)23-19-15-11-7-9-13-17-21-25-58-53(78)52(47(4)74)72-42-45(2)63-66-72/h1,42-43,46-47,52,73-74H,6-41,44H2,2-4H3,(H,57,75)(H,58,78)(H,59,60,61,62)/t46-,47+,52-/m1/s1",CC1=CN(N=N1)[C@H]([C@H](C)O)C(=O)NCCCCCCCCCCC(=O)N2CCN(CC2)C3=NC(=NC(=N3)N4CCN(CC4)C(=O)CCCCCCCCCCNC(=O)CN5C=C(N=N5)C[C@@H](C)O)NCCOCCOCCOCC#C,AWPMRDJCWDOCSM-JXFKXHLWSA-N,5,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
25164607,"(4S,4As,10bS)-10b-(4-chlorophenyl)sulfonyl-7,10-difluoro-4-(2-methylsulfonylethyl)-2,4,4a,5-tetrahydro-1H-pyrano[3,4-c]chromene",507,C21H21ClF2O6S2,"InChI=1S/C21H21ClF2O6S2/c1-31(25,26)11-8-18-15-12-30-20-17(24)7-6-16(23)19(20)21(15,9-10-29-18)32(27,28)14-4-2-13(22)3-5-14/h2-7,15,18H,8-12H2,1H3/t15-,18-,21-/m0/s1",CS(=O)(=O)CC[C@H]1[C@@H]2COC3=C(C=CC(=C3[C@@]2(CCO1)S(=O)(=O)C4=CC=C(C=C4)Cl)F)F,AMXSRXZYBDALJG-XERREHJYSA-N,8,3.1,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
25170362,Ainsliatrimer A,744.8,C45H44O10,"InChI=1S/C45H44O10/c1-17-6-8-24-19(3)41(50)54-37(24)30-26(17)16-27(46)44(30)15-14-43(52)12-11-25-20(4)42(51)55-38(25)33-32(43)34(44)39(48)45(33)13-10-22-7-9-23-18(2)40(49)53-36(23)28-21(5)35(47)31(45)29(22)28/h22-26,28,30,33,36-38,52H,1-16H2/t22-,23+,24+,25+,26+,28+,30+,33+,36+,37+,38+,43-,44-,45-/m1/s1",C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@@]5(CC[C@@H]6[C@@H]([C@@H]7C5=C4C(=O)[C@@]78CC[C@H]9CC[C@@H]1[C@@H]([C@@H]3C9=C8C(=O)C3=C)OC(=O)C1=C)OC(=O)C6=C)O)OC(=O)C2=C,VKLDBMYPFIJALX-YVNDHKTHSA-N,3,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25173134,His-Ala-His,363.37,C15H21N7O4,"InChI=1S/C15H21N7O4/c1-8(21-14(24)11(16)2-9-4-17-6-19-9)13(23)22-12(15(25)26)3-10-5-18-7-20-10/h4-8,11-12H,2-3,16H2,1H3,(H,17,19)(H,18,20)(H,21,24)(H,22,23)(H,25,26)/t8-,11-,12-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC2=CN=CN2)N,IPIVXQQRZXEUGW-UWJYBYFXSA-N,3,-4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25174437,Chembl4216092,522,C28H28ClN3O5,"InChI=1S/C28H28ClN3O5/c29-22-11-12-24(23(17-22)28(35)36)30-25(33)18-37-19-26(34)31-13-15-32(16-14-31)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,27H,13-16,18-19H2,(H,30,33)(H,35,36)",C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)COCC(=O)NC4=C(C=C(C=C4)Cl)C(=O)O,NYFQDUPIZKZQAX-UHFFFAOYSA-N,6,1.9,1,1,NA,NA,NA,NA,NA,NA,83,83,NA,NA,NA,NA,NA,NA,2,2
25175634,Epptb,378.4,C20H21F3N2O2,"InChI=1S/C20H21F3N2O2/c1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)",CCOC1=CC=CC(=C1)NC(=O)C2=CC(=C(C=C2)N3CCCC3)C(F)(F)F,KLFVWQCQUXXLOU-UHFFFAOYSA-N,8,4.6,1,NA,NA,1,NA,2,NA,NA,85,NA,NA,85,NA,169,NA,NA,3,4
25178022,"Methyl (1S,8S)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate",406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7?,9+,10?,11?,12+,13-,14+,16-,17-/m0/s1",C[C@H]1C2[C@@H](OC=C(C2CC(O1)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,YTZSBJLNMIQROD-DLLKOCMPSA-N,6,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
25179907,"2-(4,6-Diphenethoxypyrimidin-2-ylthio)hexanoic acid",466.6,C26H30N2O4S,"InChI=1S/C26H30N2O4S/c1-2-3-14-22(25(29)30)33-26-27-23(31-17-15-20-10-6-4-7-11-20)19-24(28-26)32-18-16-21-12-8-5-9-13-21/h4-13,19,22H,2-3,14-18H2,1H3,(H,29,30)",CCCCC(C(=O)O)SC1=NC(=CC(=N1)OCCC2=CC=CC=C2)OCCC3=CC=CC=C3,KYRBYBXVVWQIJQ-UHFFFAOYSA-N,6,7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
25181329,Val-Gly-Gly-Val-Val-Ile-Ala,613.7,C28H51N7O8,"InChI=1S/C28H51N7O8/c1-10-16(8)23(27(41)32-17(9)28(42)43)35-26(40)22(15(6)7)34-25(39)21(14(4)5)33-19(37)12-30-18(36)11-31-24(38)20(29)13(2)3/h13-17,20-23H,10-12,29H2,1-9H3,(H,30,36)(H,31,38)(H,32,41)(H,33,37)(H,34,39)(H,35,40)(H,42,43)/t16-,17-,20-,21-,22-,23-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)N,MPEFSKYDZWZODJ-XYNXPQAZSA-N,2,-3.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
25181514,"6,4'-Dihydroxy-7-methoxyflavanone",286.28,C16H14O5,"InChI=1S/C16H14O5/c1-20-16-8-15-11(6-13(16)19)12(18)7-14(21-15)9-2-4-10(17)5-3-9/h2-6,8,14,17,19H,7H2,1H3/t14-/m0/s1",COC1=C(C=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O,XQZKTABHCQFBQV-AWEZNQCLSA-N,4,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
25183127,Asc-JM-17,464.5,C28H32O6,"InChI=1S/C28H32O6/c1-31-25-14-10-20(17-27(25)33-3)8-12-23(29)22(16-19-6-5-7-19)24(30)13-9-21-11-15-26(32-2)28(18-21)34-4/h8-15,17-19,22H,5-7,16H2,1-4H3/b12-8+,13-9+",COC1=C(C=C(C=C1)/C=C/C(=O)C(C(=O)/C=C/C2=CC(=C(C=C2)OC)OC)CC3CCC3)OC,PJOSHEDKRPRCAE-QHKWOANTSA-N,6,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
25183380,Flortanidazole F-18,269.22,C9H11FN6O3,"InChI=1S/C9H11FN6O3/c10-3-8(6-17)15-5-7(12-13-15)4-14-2-1-11-9(14)16(18)19/h1-2,5,8,17H,3-4,6H2/i10-1",C1=CN(C(=N1)[N+](=O)[O-])CC2=CN(N=N2)C(CO)C[18F],ZSSPATINHRVRTN-LMANFOLPSA-N,6,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
25183872,Ixazomib,361,C14H19BCl2N2O4,"InChI=1S/C14H19BCl2N2O4/c1-8(2)5-12(15(22)23)19-13(20)7-18-14(21)10-6-9(16)3-4-11(10)17/h3-4,6,8,12,22-23H,5,7H2,1-2H3,(H,18,21)(H,19,20)/t12-/m0/s1",B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O,MXAYKZJJDUDWDS-LBPRGKRZSA-N,13,NULL,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,3
25194949,Epimagnolin B,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21-,22+/m0/s1",COC1=CC(=CC(=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC,DTZKTJXOROSTPI-YHDSQAASSA-N,4,2.9,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
25195055,{4-Amino-1-[(4-chlorophenyl)methyl]-2-methyl-5-phenyl-1H-pyrrol-3-yl}(phenyl)methanone,400.9,C25H21ClN2O,"InChI=1S/C25H21ClN2O/c1-17-22(25(29)20-10-6-3-7-11-20)23(27)24(19-8-4-2-5-9-19)28(17)16-18-12-14-21(26)15-13-18/h2-15H,16,27H2,1H3",CC1=C(C(=C(N1CC2=CC=C(C=C2)Cl)C3=CC=CC=C3)N)C(=O)C4=CC=CC=C4,KGXYGMKEFDUWNB-UHFFFAOYSA-N,7,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25195294,"4-(6-(4-(Piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline",406.5,C25H22N6,"InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2",C1CN(CCN1)C2=CC=C(C=C2)C3=CN4C(=C(C=N4)C5=CC=NC6=CC=CC=C56)N=C3,CDOVNWNANFFLFJ-UHFFFAOYSA-N,9,3.3,NA,NA,1,2,NA,6,NA,NA,NA,NA,69,139,NA,416,NA,NA,3,9
25195348,"5'-O-[(4-Cyanophenyl)methyl]-8-[[(3,4-dichlorophenyl)methyl]amino]-adenosine",556.4,C25H23Cl2N7O4,"InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1",C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N,ZXGGCBQORXDVTE-UMCMBGNQSA-N,8,2.4,2,NA,NA,2,NA,3,NA,NA,147,NA,NA,147,NA,220,NA,NA,3,7
25195354,Pomaglumetad methionil,366.4,C12H18N2O7S2,"InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12-/m0/s1",CSCC[C@@H](C(=O)N[C@]1(CS(=O)(=O)[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)N,VOYCNOJFAJAILW-CAMHOICYSA-N,7,-4.4,1,NA,NA,1,NA,1,1,1,80,NA,NA,80,NA,80,80,80,5,5
25195434,"(2Z)-1-[[4-(Chloromethyl)phenyl]methyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole",508.1,C34H36ClN2,"InChI=1S/C34H36ClN2/c1-33(2)27-13-9-11-15-29(27)36(5)31(33)17-7-6-8-18-32-34(3,4)28-14-10-12-16-30(28)37(32)24-26-21-19-25(23-35)20-22-26/h6-22H,23-24H2,1-5H3/q+1",CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\\3/C(C4=CC=CC=C4N3CC5=CC=C(C=C5)CCl)(C)C)C)C,XLXJUEGVYPQTAL-UHFFFAOYSA-N,0,8.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25195495,(S)-N-((1-(5-(4-Fluorophenyl)-2-methylthiazole-4-carbonyl)piperidin-2-yl)methyl)benzofuran-4-carboxamide,477.6,C26H24FN3O3S,"InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1",CC1=NC(=C(S1)C2=CC=C(C=C2)F)C(=O)N3CCCC[C@H]3CNC(=O)C4=C5C=COC5=CC=C4,ZJXIUGNEAIHSBI-IBGZPJMESA-N,11,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
25195667,Opiorphin,692.8,C29H48N12O8,"InChI=1S/C29H48N12O8/c30-17(10-11-22(31)43)23(44)38-18(8-4-12-36-28(32)33)24(45)40-20(14-16-6-2-1-3-7-16)25(46)41-21(15-42)26(47)39-19(27(48)49)9-5-13-37-29(34)35/h1-3,6-7,17-21,42H,4-5,8-15,30H2,(H2,31,43)(H,38,44)(H,39,47)(H,40,45)(H,41,46)(H,48,49)(H4,32,33,36)(H4,34,35,37)/t17-,18-,19-,20-,21-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N,TWWFCOBVAKAKIT-SXYSDOLCSA-N,6,-7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
25195974,"Cbz-Leu-D,L-Abu-CONH-(CH(2))(3)-2-methoxyadenin-9-yl",582.7,C28H38N8O6,"InChI=1S/C28H38N8O6/c1-5-19(32-25(38)20(14-17(2)3)33-28(40)42-15-18-10-7-6-8-11-18)22(37)26(39)30-12-9-13-36-16-31-21-23(29)34-27(41-4)35-24(21)36/h6-8,10-11,16-17,19-20H,5,9,12-15H2,1-4H3,(H,30,39)(H,32,38)(H,33,40)(H2,29,34,35)/t19?,20-/m0/s1",CCC(C(=O)C(=O)NCCCN1C=NC2=C(N=C(N=C21)OC)N)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3,MBPXUEHDROHPFW-ANYOKISRSA-N,6,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
25199665,"(2R,3R,4S,6R,7S,8R,13S,17R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13?,14-,15?,16+,17-,18?,19-,20?,21+,22+,23?,24-/m1/s1",CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)[C@@]5([C@@H]6[C@H]4CC([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-YEPNDZOOSA-N,3,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
25199691,"(3Ar,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene",412.7,C30H52,"InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21?,22?,23?,24?,25?,27-,28+,29-,30-/m1/s1",CC(C)C1CC[C@]2(C1C3CCC4[C@]5(CCCC(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C,NKMDIWKRKQFYPH-LHOREHIYSA-N,4,11.5,3,NA,NA,NA,NA,2,NA,NA,196,NA,NA,NA,NA,130,NA,NA,2,5
25199957,"(1R,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-Dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14-,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-QHPXJTPRSA-N,7,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
25200879,N-(Indol-3-ylacetyl)glutamine,303.31,C15H17N3O4,"InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)",C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)N)C(=O)O,DVJIJAYHBZALOJ-UHFFFAOYSA-N,5,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25201604,"(2R,6S)-2-Amino-6-[[(4R)-4-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid",532.5,C21H36N6O10,"InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/t9-,10+,11+,12+,13-,14+/m0/s1",C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)N,RALYHMDCAUUMJL-BPKMXRTBSA-N,2,-7.4,36,1,3,8,NA,21,1,NA,1989,55,166,442,NA,1160,55,NA,6,70
25201759,Ubiquinol-10;CoQH2-10,865.4,C59H92O4,"InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3",CC1=C(C(=C(C(=C1O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,QNTNKSLOFHEFPK-UHFFFAOYSA-N,5,20.2,12,4,1,10,1,36,4,NA,733,244,61,611,61,2200,244,NA,7,68
25208124,(-)-Moracin P,326.3,C19H18O5,"InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1",CC1([C@@H](CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C,QFUCSEIKNTUPPA-GOSISDBHSA-N,8,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
25208286,Pancratinine B,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17(19)13-8-18(16(17)5-11)7-10-4-14-15(6-12(10)13)22-9-21-14/h2-4,6,11,13,16,19H,5,7-9H2,1H3/t11-,13+,16+,17-/m1/s1",CO[C@H]1C[C@H]2[C@@](C=C1)([C@H]3CN2CC4=CC5=C(C=C34)OCO5)O,DWVHPQZXYGNMNK-NYUZSIGZSA-N,1,0.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
25210293,"3-(2-Hydroxy-2-methylpropyl)benzene-1,2-diol",182.22,C10H14O3,"InChI=1S/C10H14O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,11-13H,6H2,1-2H3",CC(C)(CC1=C(C(=CC=C1)O)O)O,YQXXRXLETZYUKJ-UHFFFAOYSA-N,1,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
25210972,"3-[(2-{[1-(N,N-Dimethylglycyl)-6-Methoxy-4,4-Dimethyl-1,2,3,4-Tetrahydroquinolin-7-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]thiophene-2-Carboxamide",548.7,C27H32N8O3S,"InChI=1S/C27H32N8O3S/c1-27(2)8-10-35(21(36)14-34(3)4)19-13-18(20(38-5)12-16(19)27)31-26-32-24-15(6-9-29-24)25(33-26)30-17-7-11-39-22(17)23(28)37/h6-7,9,11-13H,8,10,14H2,1-5H3,(H2,28,37)(H3,29,30,31,32,33)",CC1(CCN(C2=CC(=C(C=C21)OC)NC3=NC4=C(C=CN4)C(=N3)NC5=C(SC=C5)C(=O)N)C(=O)CN(C)C)C,YNSCKPCDFIDINW-UHFFFAOYSA-N,9,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
25214468,"N-(5-(Cyclopropylamino)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl)nicotinamide",362.31,C16H13F3N6O,"InChI=1S/C16H13F3N6O/c17-16(18,19)10-6-12(21-11-3-4-11)25-13(7-10)22-15(24-25)23-14(26)9-2-1-5-20-8-9/h1-2,5-8,11,21H,3-4H2,(H,23,24,26)",C1CC1NC2=CC(=CC3=NC(=NN23)NC(=O)C4=CN=CC=C4)C(F)(F)F,XUKGFHHTSUKORV-UHFFFAOYSA-N,7,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
25216500,Glutaminyl-arginine,302.33,C11H22N6O4,"InChI=1S/C11H22N6O4/c12-6(3-4-8(13)18)9(19)17-7(10(20)21)2-1-5-16-11(14)15/h6-7H,1-5,12H2,(H2,13,18)(H,17,19)(H,20,21)(H4,14,15,16)/t6-,7-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N)CN=C(N)N,OPINTGHFESTVAX-BQBZGAKWSA-N,5,-5.6,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
25218004,"14,15-Epoxyeicosa-5z-enoic acid",324.5,C20H36O3,"InChI=1S/C20H36O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h7,9,18-19H,2-6,8,10-17H2,1H3,(H,21,22)/b9-7-",CCCCCC1C(O1)CCCCCCC/C=C\\CCCC(=O)O,KZTLOTWHEAHQAZ-CLFYSBASSA-N,5,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,1,1
25221108,"Ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzoimidazol-1-yl]-1-piperidyl]-4-methyl-piperidine-1-carboxylate",392.5,C21H36N4O3,"InChI=1S/C21H36N4O3/c1-3-28-20(27)23-14-10-21(2,11-15-23)24-12-8-16(9-13-24)25-18-7-5-4-6-17(18)22-19(25)26/h16-18H,3-15H2,1-2H3,(H,22,26)/t17-,18-/m0/s1",CCOC(=O)N1CCC(CC1)(C)N2CCC(CC2)N3[C@H]4CCCC[C@@H]4NC3=O,IVJDEIANCSDDAO-ROUUACIJSA-N,7,2.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
25221720,Emixustat,263.37,C16H25NO2,"InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1",C1CCC(CC1)COC2=CC=CC(=C2)[C@@H](CCN)O,WJIGGYYSZBWCGC-MRXNPFEDSA-N,6,2.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,242,NA,NA,1,3
25222733,"5-Chloro-n-[(1s,3r)-2,2-dimethyl-3-(4-sulfamoyl-phenyl)-cyclopropyl]-2-methoxy-benzamide",408.9,C19H21ClN2O4S,"InChI=1S/C19H21ClN2O4S/c1-19(2)16(11-4-7-13(8-5-11)27(21,24)25)17(19)22-18(23)14-10-12(20)6-9-15(14)26-3/h4-10,16-17H,1-3H3,(H,22,23)(H2,21,24,25)/t16-,17-/m0/s1",CC1([C@H]([C@@H]1NC(=O)C2=C(C=CC(=C2)Cl)OC)C3=CC=C(C=C3)S(=O)(=O)N)C,HWESNYSSTJZULU-IRXDYDNUSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25223366,"2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-YL)-5-oxo-4H-chromene-3-carbonitrile",422.5,C27H22N2O3,"InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3",COC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)CC(C3)C4=CC=CC5=CC=CC=C54)N)C#N,YBMGNDPBARCLFT-UHFFFAOYSA-N,8,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
25227847,Pyridostatin,596.6,C31H32N8O5,"InChI=1S/C31H32N8O5/c32-9-12-42-19-15-24(30(40)38-28-17-26(43-13-10-33)20-5-1-3-7-22(20)36-28)35-25(16-19)31(41)39-29-18-27(44-14-11-34)21-6-2-4-8-23(21)37-29/h1-8,15-18H,9-14,32-34H2,(H,36,38,40)(H,37,39,41)",C1=CC=C2C(=C1)C(=CC(=N2)NC(=O)C3=CC(=CC(=N3)C(=O)NC4=NC5=CC=CC=C5C(=C4)OCCN)OCCN)OCCN,VGHSATQVJCTKEF-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
25229646,1-((4-Cyano-4-(pyridin-2-yl)piperidin-1-yl)methyl)-4-oxo-4H-quinolizine-3-carboxylic acid,388.4,C22H20N4O3,"InChI=1S/C22H20N4O3/c23-15-22(19-6-1-3-9-24-19)7-11-25(12-8-22)14-16-13-17(21(28)29)20(27)26-10-4-2-5-18(16)26/h1-6,9-10,13H,7-8,11-12,14H2,(H,28,29)",C1CN(CCC1(C#N)C2=CC=CC=N2)CC3=C4C=CC=CN4C(=O)C(=C3)C(=O)O,RJTJRVASUFIDQM-UHFFFAOYSA-N,7,-0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25229652,Unii-Z41H3C5BT9,350.3,C18H17F3N2O2,"InChI=1S/C18H17F3N2O2/c1-12-7-8-16(13(2)9-12)23(17(24)18(19,20)21)22-11-14-5-4-6-15(10-14)25-3/h4-11H,1-3H3/b22-11+",CC1=CC(=C(C=C1)N(C(=O)C(F)(F)F)/N=C/C2=CC(=CC=C2)OC)C,HYMZAYGFKNNHDN-SSDVNMTOSA-N,8,4.7,17,4,NA,NA,NA,7,NA,NA,1359,320,NA,NA,NA,560,NA,NA,3,28
25230346,"Methyl-(3S)-5-(2,6-difluorophenoxy)-3-((((4-methoxy-4-oxo-butanoyl)-(3-methylbutanoyl-(quinoline-2-carbonylamino)amino)amino)-(3-methylbutanoyl)amino)-propanoyl-amino)-4-oxo-pentanoate",826.8,C40H48F2N6O11,"InChI=1S/C40H48F2N6O11/c1-20(2)33(39(55)43-22(5)36(52)45-28(17-31(50)57-6)30(49)19-59-35-24(41)12-10-13-25(35)42)48-38(54)29(18-32(51)58-7)46-40(56)34(21(3)4)47-37(53)27-16-15-23-11-8-9-14-26(23)44-27/h8-16,20-22,28-29,33-34H,17-19H2,1-7H3,(H,43,55)(H,45,52)(H,46,56)(H,47,53)(H,48,54)/t22-,28?,29-,33-,34-/m0/s1",C[C@@H](C(=O)NC(CC(=O)OC)C(=O)COC1=C(C=CC=C1F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C2=NC3=CC=CC=C3C=C2,UKOOXNFTVLKWED-HRNCDAKQSA-N,3,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
25230468,Edicotinib,461.6,C27H35N5O2,"InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)",CC1(CCC(=CC1)C2=C(C=CC(=N2)C3CC(OC(C3)(C)C)(C)C)NC(=O)C4=NC=C(N4)C#N)C,BNVPFDRNGHMRJS-UHFFFAOYSA-N,9,4.3,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
25231879,Dalesconol B,478.4,C29H18O7,"InChI=1S/C29H18O7/c30-13-10-15-25(23(36)11-13)21(34)8-12-9-22(35)26-16(2-1-3-18(26)31)29(12)17-5-7-20(33)27-19(32)6-4-14(24(17)27)28(15)29/h1-7,10-12,30-31,33,36H,8-9H2/t12-,29?/m1/s1",C1[C@H]2CC(=O)C3=C(C=C(C=C3O)O)C4=C5C=CC(=O)C6=C(C=CC(=C56)C24C7=C(C1=O)C(=CC=C7)O)O,LTJCWOKEBIDYKL-ICTCQJIBSA-N,3,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25232805,Phenyl-acetylglutamine,264.28,C13H16N2O4,"InChI=1S/C13H16N2O4/c1-9(16)15(10-5-3-2-4-6-10)11(13(18)19)7-8-12(14)17/h2-6,11H,7-8H2,1H3,(H2,14,17)(H,18,19)/t11-/m0/s1",CC(=O)N(C1=CC=CC=C1)[C@@H](CCC(=O)N)C(=O)O,WTCFPIRZIWUBMK-NSHDSACASA-N,2,0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
25235992,"[(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38?,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3CC(C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-YFQOKXJGSA-N,6,4,35,5,NA,1,NA,7,NA,NA,2310,330,NA,66,NA,462,NA,NA,4,48
25240297,Kisspeptin-10,1302.4,C63H83N17O14,"InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)O)N,RITKWYDZSSQNJI-INXYWQKQSA-N,10,-1.9,1,NA,1,1,NA,NA,NA,NA,59,NA,59,59,NA,NA,NA,NA,3,3
25241877,"(4R,7R,10S,13S,15Z,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone",709.7,C36H45BrN4O6,"InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15-/t21-,22-,23-,24-,30+,31+/m0/s1",C[C@@H]/1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C,GQWYWHOHRVVHAP-GUIBWOCASA-N,4,5.6,5,2,NA,1,NA,4,1,NA,330,132,NA,66,NA,264,66,NA,5,13
25242319,Penetratin,2245.7,C104H169N35O19S,InChI=1S/C104H169N35O19S/c1-6-58(3)84(139-95(152)75(40-42-82(111)141)126-87(144)65(109)30-23-48-120-102(114)115)100(157)133-71(36-18-22-47-108)94(151)138-85(59(4)7-2)101(158)137-79(54-62-57-124-67-32-14-12-29-64(62)67)98(155)134-77(52-60-26-9-8-10-27-60)96(153)131-74(39-41-81(110)140)92(149)136-80(55-83(112)142)99(156)130-73(38-25-50-122-104(118)119)89(146)128-72(37-24-49-121-103(116)117)90(147)132-76(43-51-159-5)93(150)127-70(35-17-21-46-107)91(148)135-78(53-61-56-123-66-31-13-11-28-63(61)66)97(154)129-69(,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)N,MCYTYTUNNNZWOK-LCLOTLQISA-N,7,-4.1,9,4,1,2,NA,9,NA,1,597,265,66,133,NA,597,NA,66,6,26
25243493,"5,7-Dihydroxy-2-isopropylchromone",220.22,C12H12O4,"InChI=1S/C12H12O4/c1-6(2)10-5-9(15)12-8(14)3-7(13)4-11(12)16-10/h3-6,13-14H,1-2H3",CC(C)C1=CC(=O)C2=C(C=C(C=C2O1)O)O,VGFBRVLVWZEEIJ-UHFFFAOYSA-N,3,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
25243974,"[(2S,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41+,52?,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C(C([C@@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-RJVZNTPTSA-N,0,-3.9,4,6,NA,2,NA,2,1,NA,235,352,NA,117,NA,117,59,NA,5,15
25244394,Palmitoleoyl-CoA,1003.9,C37H64N7O17P3S,"InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b10-9-/t26-,30-,31-,32+,36-/m1/s1",CCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,QBYOCCWNZAOZTL-MDMKAECGSA-N,8,0.8,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
25244999,"7-[(2S,3R,4S,5S,6R)-3-[(3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one",564.5,C26H28O14,"InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25?,26-/m1/s1",C1[C@@]([C@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O,NTDLXWMIWOECHG-LKXHPMIISA-N,6,-0.4,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
25245021,"1,3-Dimethyl-8-(1-methylethyl)-tricyclo[4.4.0.02,7]dec-3-ene",204.35,C15H24,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12-,13-,14?,15+/m0/s1",CC1=CC[C@H]2[C@H]3C1[C@@]2(CCC3C(C)C)C,VLXDPFLIRFYIME-PLWLXLEKSA-N,3,4.5,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
25245656,"2-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoic acid",499.26,C13H19N5O12P2,"InChI=1S/C13H19N5O12P2/c1-5(13(21)22)29-32(25,26)30-31(23,24)27-2-6-8(19)9(20)12(28-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/t5?,6-,8-,9-,12-/m1/s1",CC(C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,GNHJZURRZMWLRO-NRJACJQQSA-N,0,-4.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
25246223,7-O-Neohesperidosylluteolin,594.5,C27H30O15,"InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,SHPPXMGVUDNKLV-CTZRMUNLSA-N,4,-0.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
25246315,Decanoyl-Trp-Asn-Asp-Thr(1)-Gly-Orn-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3S-Me)-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-KUSUSGESSA-N,11,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
25246316,Cyclo[Abu-Sar-N(Me)Leu-DL-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49?,50+,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-SRFWORPQSA-N,9,7.5,5,6,3,18,2,17,9,NA,187,225,112,674,75,637,337,NA,7,60
25246317,"N-[(3S,6S,9S,11R,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34?,35+,36-,37+,38-,40?,41+,42+,43+,44+,45+,46+/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-WKWIBHCQSA-N,10,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
25254399,Thrombin Receptor Activator for Peptide 5 (TRAP-5),634.8,C30H50N8O7,"InChI=1S/C30H50N8O7/c1-17(2)13-22(26(41)35-21(29(44)45)11-8-12-34-30(32)33)37-27(42)23(14-18(3)4)38-28(43)24(36-25(40)20(31)16-39)15-19-9-6-5-7-10-19/h5-7,9-10,17-18,20-24,39H,8,11-16,31H2,1-4H3,(H,35,41)(H,36,40)(H,37,42)(H,38,43)(H,44,45)(H4,32,33,34)/t20-,21-,22-,23-,24-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)N,LJYDIYITSYDTAY-LSBAASHUSA-N,3,-3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25259221,Neovibsanin B,430.6,C26H38O5,"InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/b14-11+/t21-,22+,24+,25+,26-/m1/s1",CC(=CCC[C@]1(CC=C2CO[C@@H]3[C@@]2([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@](C3)(C)OC)C)C,YNJGXQUTVLYUEZ-QUJJFIQJSA-N,3,4.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
25260757,"N-[4-[1-(1,4-Dioxaspiro[4.5]dec-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]oct-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-N'-methylurea",519.6,C27H33N7O4,"InChI=1S/C27H33N7O4/c1-28-26(35)30-18-4-2-17(3-5-18)23-31-24(33-15-20-6-7-21(16-33)38-20)22-14-29-34(25(22)32-23)19-8-10-27(11-9-19)36-12-13-37-27/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,28,30,35)",CNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCC5(CC4)OCCO5)C(=N2)N6CC7CCC(C6)O7,QLHHRYZMBGPBJG-UHFFFAOYSA-N,9,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
25262792,Vistusertib,462.5,C25H30N6O3,"InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1",C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)N5CCOC[C@@H]5C,JUSFANSTBFGBAF-IRXDYDNUSA-N,12,2.8,1,NA,NA,NA,NA,2,NA,NA,72,NA,NA,NA,NA,144,NA,NA,2,3
25262965,"[5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol",465.5,C25H31N5O4,"InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1",C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C,KVLFRAWTRWDEDF-IRXDYDNUSA-N,11,2.6,1,1,NA,NA,NA,2,NA,NA,68,68,NA,NA,NA,136,NA,NA,3,4
25263422,"5-Methyl-N-(2,4,5-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine",279.22,C12H8F3N5,"InChI=1S/C12H8F3N5/c1-6-2-11(20-12(18-6)16-5-17-20)19-10-4-8(14)7(13)3-9(10)15/h2-5,19H,1H3",CC1=NC2=NC=NN2C(=C1)NC3=CC(=C(C=C3F)F)F,QVZLDGQCTHYKHH-UHFFFAOYSA-N,5,2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,1,1
25265312,"(3,5-Dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate",478.3,C22H21Cl2N3O5,"InChI=1S/C22H21Cl2N3O5/c23-16-9-14(10-17(24)12-16)13-31-22(30)27-7-5-26(6-8-27)4-3-19(28)15-1-2-18-20(11-15)32-21(29)25-18/h1-2,9-12H,3-8,13H2,(H,25,29)",C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)NC(=O)O3)C(=O)OCC4=CC(=CC(=C4)Cl)Cl,JMSUDQYHPSNBSN-UHFFFAOYSA-N,8,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
25268841,"2-Amino-8-(2-morpholinoethoxy)-4-phenyl-5H-indeno[1,2-d]pyrimidin-5-one",402.4,C23H22N4O3,"InChI=1S/C23H22N4O3/c24-23-25-20(15-4-2-1-3-5-15)19-21(26-23)18-14-16(6-7-17(18)22(19)28)30-13-10-27-8-11-29-12-9-27/h1-7,14H,8-13H2,(H2,24,25,26)",C1COCCN1CCOC2=CC3=C(C=C2)C(=O)C4=C(N=C(N=C34)N)C5=CC=CC=C5,BCDASHXLAMCATI-UHFFFAOYSA-N,7,2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
25271754,"Meptazinol, (S)-",233.35,C15H23NO,"InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3/t15-/m1/s1",CC[C@]1(CCCCN(C1)C)C2=CC(=CC=C2)O,JLICHNCFTLFZJN-OAHLLOKOSA-N,4,3.4,4,2,NA,NA,NA,1,NA,NA,359,179,NA,NA,NA,90,NA,NA,3,7
25579167,Resveratrol 3-Glucoside,390.4,C20H22O8,"InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17+,18-,19-,20+/m0/s1",C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O)O)O,HSTZMXCBWJGKHG-LPUGQURCSA-N,2,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
25756094,Thunalbene,242.27,C15H14O3,"InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-10,16-17H,1H3/b6-5+",COC1=CC(=CC(=C1)O)/C=C/C2=CC(=CC=C2)O,VANIIUGEHGLNHB-AATRIKPKSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
25774982,(+)-Asimilobine,267.32,C17H17NO2,"InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1",COC1=C(C=C2CCN[C@@H]3C2=C1C4=CC=CC=C4C3)O,NBDNEUOVIJYCGZ-ZDUSSCGKSA-N,5,2.6,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
25791066,"(9E,11Z)-13-Oxo-9,11-octadecadienoic acid",294.4,C18H30O3,"InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12-",CCCCCC(=O)/C=C\\C=C\\CCCCCCCC(=O)O,JHXAZBBVQSRKJR-QNQPVOBRSA-N,5,5.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
25834471,Pinane thromboxane A2,376.6,C24H40O3,"InChI=1S/C24H40O3/c1-4-5-8-11-20(25)15-14-18-16-19-17-22(24(19,2)3)21(18)12-9-6-7-10-13-23(26)27/h6,9,14-15,18-22,25H,4-5,7-8,10-13,16-17H2,1-3H3,(H,26,27)/b9-6-,15-14+/t18-,19-,20+,21+,22-/m0/s1",CCCCC[C@H](/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)C2(C)C)O,OHJIHGVLRDHSDV-PUYXBYOHSA-N,5,6.2,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
25886710,"Methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11+,12-,13+,14-,16+,17+/m1/s1",COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,IBFYXTRXDNAPMM-VDNSNXDHSA-N,4,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
25897919,(8S)-Ipratropium,332.5,C20H30NO3,"InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18?,19-,21?/m1/s1",CC(C)[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)C,OEXHQOGQTVQTAT-PPAWOBCPSA-N,7,2.6,3,1,NA,NA,NA,1,NA,NA,173,58,NA,NA,NA,58,NA,NA,3,5
26204131,Angeloylgomisin H,500.6,C28H36O8,"InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28-/m0/s1",C/C=C(/C)\\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H]([C@@](CC3=CC(=C(C(=C32)OC)OC)OC)(C)O)C,ZSAUXCVJDYCLRS-XSIRQHFTSA-N,5,5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
26710922,(e)-N-(2-(1h-Indol-3-yl)ethyl)-3-(2-chlorophenyl)acrylamide,324.8,C19H17ClN2O,"InChI=1S/C19H17ClN2O/c20-17-7-3-1-5-14(17)9-10-19(23)21-12-11-15-13-22-18-8-4-2-6-16(15)18/h1-10,13,22H,11-12H2,(H,21,23)/b10-9+",C1=CC=C(C(=C1)/C=C/C(=O)NCCC2=CNC3=CC=CC=C32)Cl,MCTKJFQJZQQCFD-MDZDMXLPSA-N,1,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
27281318,"(2R,4S)-N-[(1R,2R)-2-Chloro-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m1/s1",CCC[C@H]1C[C@@H](N(C1)C)C(=O)N[C@H]([C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)SC)O)O)O)[C@@H](C)Cl,KDLRVYVGXIQJDK-ZNZDIMKLSA-N,10,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
27281959,7-Chloro-1H-indole-3-carbonitrile,176.6,C9H5ClN2,"InChI=1S/C9H5ClN2/c10-8-3-1-2-7-6(4-11)5-12-9(7)8/h1-3,5,12H",C1=CC2=C(C(=C1)Cl)NC=C2C#N,OEVSYHNNZOKQFD-UHFFFAOYSA-N,4,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
28178752,r-(+)-N-Propyl-1-aminoindane,175.27,C12H17N,"InChI=1S/C12H17N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h3-6,12-13H,2,7-9H2,1H3/t12-/m1/s1",CCCN[C@@H]1CCC2=CC=CC=C12,XSAZJUHKYQQWFJ-GFCCVEGCSA-N,3,2.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
28688813,"2-(Methoxymethyl)pyrimido[1,2-a]benzimidazol-4-ol",229.23,C12H11N3O2,"InChI=1S/C12H11N3O2/c1-17-7-8-6-11(16)15-10-5-3-2-4-9(10)14-12(15)13-8/h2-6H,7H2,1H3,(H,13,14)",COCC1=CC(=O)N2C3=CC=CC=C3N=C2N1,VLIFNKSAADIPPR-UHFFFAOYSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
29922413,S-Citalopram,324.4,C20H21FN2O,"InChI=1S/C20H21FN2O/c1-23(2)10-4-9-20(17-5-3-6-18(21)12-17)19-8-7-15(13-22)11-16(19)14-24-20/h3,5-8,11-12H,4,9-10,14H2,1-2H3/t20-/m0/s1",CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC(=CC=C3)F,AQLGUGRSRNVGLJ-FQEVSTJZSA-N,4,3.2,2,1,NA,NA,NA,NA,NA,NA,153,76,NA,NA,NA,NA,NA,NA,2,3
29924549,"5-[(Aminooxy)sulfonyl]-2,4-dichlorobenzoic acid",286.09,C7H5Cl2NO5S,"InChI=1S/C7H5Cl2NO5S/c8-4-2-5(9)6(16(13,14)15-10)1-3(4)7(11)12/h1-2H,10H2,(H,11,12)",C1=C(C(=CC(=C1S(=O)(=O)ON)Cl)Cl)C(=O)O,DHUYKLYJBKXDBM-UHFFFAOYSA-N,3,-1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,67,NA,133,NA,NA,2,3
29927679,"(1S,2S,5S,8R,9S,10S,11R,15S,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15-,16-,18+,19-,20+/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-RDQYUEOQSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
29934831,"(2-Methyl-3-phenylphenyl)methyl (1R,3S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate",422.9,C23H22ClF3O2,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12+/t18-,20+/m1/s1",CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)[C@@H]3[C@H](C3(C)C)/C=C(\\C(F)(F)F)/Cl,OMFRMAHOUUJSGP-ONQPXKCRSA-N,11,6,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,249,NA,NA,1,4
29973978,MTSEA-biotin,381.5,C13H23N3O4S3,"InChI=1S/C13H23N3O4S3/c1-23(19,20)22-7-6-14-11(17)5-3-2-4-10-12-9(8-21-10)15-13(18)16-12/h9-10,12H,2-8H2,1H3,(H,14,17)(H2,15,16,18)/t9-,10-,12-/m0/s1",CS(=O)(=O)SCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2,CQPWMXNDGWWWHG-NHCYSSNCSA-N,6,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
29976098,Halodrol,336.9,C20H29ClO2,"InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,16,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,16+,18-,19+,20+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C([C@H](C=C[C@]34C)O)Cl,ZHWBNJVZZYSUJZ-HADYEQCDSA-N,4,3.9,34,10,4,30,NA,27,9,7,1537,452,181,1356,NA,1220,407,316,7,121
29977028,3-Deoxygalactosone,162.14,C6H10O5,"InChI=1S/C6H10O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3,5-8,10H,1-2H2/t3-,5-,6-/m1/s1",C1[C@H]([C@H](O[C@H](C1=O)O)CO)O,UHPMJDGOAZMIID-UYFOZJQFSA-N,3,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
29980780,"(3S)-1-(1-Cyclopropyl-3-carboxy-4-oxo-6-fluoro-1,4-dihydro-1,8-naphthyridine-7-yl)-3alpha-(aminomethyl)-4-(methoxyimino)pyrrolidine",389.4,C18H20FN5O4,"InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14-/t9-/m0/s1",CO/N=C\\1/CN(C[C@@H]1CN)C2=C(C=C3C(=O)C(=CN(C3=N2)C4CC4)C(=O)O)F,ZRCVYEYHRGVLOC-RYHXONBMSA-N,11,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
29987498,"beta-D-Glucopyranosiduronic acid, 2-hydroxy-5-(4-methylbenzoyl)-3-nitrophenyl",449.4,C20H19NO11,"InChI=1S/C20H19NO11/c1-8-2-4-9(5-3-8)13(22)10-6-11(21(29)30)14(23)12(7-10)31-20-17(26)15(24)16(25)18(32-20)19(27)28/h2-7,15-18,20,23-26H,1H3,(H,27,28)/t15-,16-,17+,18-,20+/m0/s1",CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)[N+](=O)[O-],QQQCXCUCFPMHBX-HBWRTXEVSA-N,3,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
33381566,"N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide",207.27,C11H17N3O,"InChI=1S/C11H17N3O/c1-8-10(7-13-14(8)2)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)",CC1=C(C=NN1C)C(=O)NCC2CCC2,WFWUJGIABNGBBR-UHFFFAOYSA-N,2,1.2,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
35020415,N-(alpha-Linolenoyl)tyrosine,441.6,C27H39NO4,"InChI=1S/C27H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h3-4,6-7,9-10,18-21,25,29H,2,5,8,11-17,22H2,1H3,(H,28,30)(H,31,32)/b4-3-,7-6-,10-9-/t25-/m0/s1",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O,DEQLZTQITSWABQ-GMOGWPNXSA-N,3,6.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
35020727,"(5Z,8Z,11E,13E,15S)-15-Hydroxy-N-(2-hydroxyethyl)icosa-5,8,11,13-tetraenamide",363.5,C22H37NO3,"InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9+,17-14+/t21-/m0/s1",CCCCC[C@@H](/C=C/C=C/C/C=C\\C/C=C\\CCCC(=O)NCCO)O,XZQKRCUYLKDPEK-WNYSPRAYSA-N,0,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
35020890,8-Iso-prostaglandin A2,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18-/m0/s1",CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@H]1C/C=C\\CCCC(=O)O)O,MYHXHCUNDDAEOZ-UKUWKSPLSA-N,8,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
35026233,"(5Z)-11-Oxoprosta-5,9,12,14-tetraene-1-oic acid",316.4,C20H28O3,"InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7-,10-6+,18-13-/t17-/m0/s1",CCCCC/C=C/C=C\\1/[C@H](C=CC1=O)C/C=C\\CCCC(=O)O,VHRUMKCAEVRUBK-RCWINWELSA-N,1,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
35027084,"3,4-Dihydro-6-hydroxy-2,8-dimethyl-2H-1-benzopyran-2-propanoic acid",250.29,C14H18O4,"InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)/t14-/m0/s1",CC1=CC(=CC2=C1O[C@](CC2)(C)CCC(=O)O)O,BNVXCCQXUZCRSR-AWEZNQCLSA-N,3,2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
35397514,"4-Bromanyl-~{n}-(6-Methoxy-1,3-Dimethyl-2-Oxidanylidene-Benzimidazol-5-Yl)-2-Methyl-Benzenesulfonamide",440.3,C17H18BrN3O4S,"InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3",CC1=C(C=CC(=C1)Br)S(=O)(=O)NC2=CC3=C(C=C2OC)N(C(=O)N3C)C,YUNQZQREIHWDQT-UHFFFAOYSA-N,8,2.5,7,9,NA,7,NA,3,1,NA,441,567,NA,441,NA,189,63,NA,5,27
35583092,"5-(3,4-Dihydroxybenzylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione",264.23,C13H12O6,"InChI=1S/C13H12O6/c1-13(2)18-11(16)8(12(17)19-13)5-7-3-4-9(14)10(15)6-7/h3-6,14-15H,1-2H3",CC1(OC(=O)C(=CC2=CC(=C(C=C2)O)O)C(=O)O1)C,AEVWDGXITUJOBD-UHFFFAOYSA-N,2,2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
36689482,"(6As,11bS)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol",286.28,C16H14O5,"InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16-/m1/s1",C1C2=CC(=C(C=C2[C@@H]3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O,UWHUTZOCTZJUKC-HZPDHXFCSA-N,4,1.5,3,NA,NA,2,NA,1,NA,NA,217,NA,NA,144,NA,72,NA,NA,3,6
38347252,Junicedric acid,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20-/m0/s1",C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CC(=O)O,HPQKNJHVWUWAOR-BWCMQUJESA-N,4,4.7,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
38358410,Xiamycin,363.4,C23H25NO3,"InChI=1S/C23H25NO3/c1-22-10-9-20(25)23(2,21(26)27)19(22)8-7-13-11-18-15(12-16(13)22)14-5-3-4-6-17(14)24-18/h3-6,11-12,19-20,24-25H,7-10H2,1-2H3,(H,26,27)/t19-,20+,22-,23+/m1/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CCC3=CC4=C(C=C23)C5=CC=CC=C5N4)(C)C(=O)O)O,XUTJPVCJXVRRLB-SKWRMQMOSA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
38359583,"[(3S,4R,8R,9E,12S)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate",344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6+/t13-,14+,15-,16-/m0/s1",C/C/1=C\\[C@@H]2[C@@H]([C@H](CC3=C[C@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-MCYOVBASSA-N,3,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
38359644,"(1R,4As,5R,8aS)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",322.5,C20H34O3,"InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16+,17-,19-,20+/m0/s1",C[C@@H](CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCC[C@@]2(C)C(=O)O)C)CCO,NSRKLZRKJJQJLD-AQSUADJNSA-N,3,4.9,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
38363493,"(2R,3R,4S,5S,6R)-2-[(2E,4R)-4-Hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",332.39,C16H28O7,"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12-,13-,14+,15-,16-/m1/s1",CC(=CC[C@H](/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)O)C,PBPYEEMQIFDGSQ-LABKNWELSA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
38988322,3-(4-Methylbenzylidene)camphor,254.4,C18H22O,"InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11-/t15-,18+/m1/s1",CC1=CC=C(C=C1)/C=C\\2/[C@H]3CC[C@@](C2=O)(C3(C)C)C,HEOCBCNFKCOKBX-LBONJMQPSA-N,5,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
38988396,"1,2-Bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine",334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9-,20-10-",C1=CC(=CC=C1/C=N\\NC(=N/N=C\\C2=CC=C(C=C2)Cl)N)Cl,MOOFYEJFXBSZGE-QJUDHZBZSA-N,7,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
39247144,"N1,N1-Dimethyl-N4-(pyridin-2-ylmethyl)benzene-1,4-diamine",227.3,C14H17N3,"InChI=1S/C14H17N3/c1-17(2)14-8-6-12(7-9-14)16-11-13-5-3-4-10-15-13/h3-10,16H,11H2,1-2H3",CN(C)C1=CC=C(C=C1)NCC2=CC=CC=N2,RIKLBFYMQFBFJF-UHFFFAOYSA-N,7,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
39847023,"4-[[(E)-3,7-Dimethyl-2,6-octadienyl]oxy]-3-methoxycinnamic acid",330.4,C20H26O4,"InChI=1S/C20H26O4/c1-15(2)6-5-7-16(3)12-13-24-18-10-8-17(9-11-20(21)22)14-19(18)23-4/h6,8-12,14H,5,7,13H2,1-4H3,(H,21,22)/b11-9+,16-12+",CC(=CCC/C(=C/COC1=C(C=C(C=C1)/C=C/C(=O)O)OC)/C)C,WAHYZVVZFNUXSC-TWGDSDBMSA-N,6,5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
40428878,"S-[(1-Oxyl-2,2,5,5-Tetramethyl-2,5-Dihydro-1h-Pyrrol-3-Yl)methyl] Methanesulfonothioate",265.4,C10H19NO3S2,"InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3",CC1(C=C(C(N1O)(C)C)CSS(=O)(=O)C)C,MXZPGYFBZHBAQM-UHFFFAOYSA-N,5,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
40429053,"(2S,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,FDQAOULAVFHKBX-YFJHUXEUSA-N,4,2.4,3,NA,NA,2,NA,NA,NA,NA,244,NA,NA,162,NA,NA,NA,NA,2,5
40467852,Cyclic-AMP,329.21,C10H12N5O6P,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m0/s1",C1[C@H]2[C@@H]([C@@H]([C@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,IVOMOUWHDPKRLL-DEGSGYPDSA-N,1,-2.6,156,26,34,59,1,139,14,NA,6236,1039,1359,2359,40,5557,560,NA,7,429
40469923,"1,3-Dimethoxy-5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-1-cyclohex-2-enyl]benzene",286.4,C19H26O2,"InChI=1S/C19H26O2/c1-12(2)15-8-7-13(3)9-16(15)19-17(20-5)10-14(4)11-18(19)21-6/h9-11,15-16H,1,7-8H2,2-6H3/t15-,16+/m0/s1",CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2OC)C)OC,ICHJMVMWPKLUKT-JKSUJKDBSA-N,6,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
40481312,"(S-(R*,S*))-3-(3-Cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidine-4-heptanoic acid",368.5,C19H32N2O5,"InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m1/s1",C1CCC(CC1)[C@H](CCN2[C@@H](C(=O)NC2=O)CCCCCCC(=O)O)O,ZIDQIOZJEJFMOH-CVEARBPZSA-N,4,2.9,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
40484475,"(4As,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-8,10-Dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23-,27+,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O,KLHSKTMVSOWVLD-CIDOKVMISA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
40490673,"5,6-DiHETrE",338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-/t18-,19+/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C[C@H]([C@H](CCCC(=O)O)O)O,GFNYAPAJUNPMGH-GSKBNKFLSA-N,1,4.5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
40579073,Cholestenoic acid,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1",C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,WVXOMPRLWLXFAP-KQOPCUSDSA-N,8,7.1,2,1,NA,NA,NA,1,NA,NA,158,79,NA,NA,NA,79,NA,NA,3,4
40580807,Kellarin,442.5,C26H34O6,"InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21-,22+,25-,26-/m1/s1",CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]([C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C,RIPKCRCUFJSKKD-HRNWHPSISA-N,2,4.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
40637217,"2-[(5E)-5-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole",317.4,C20H19N3O,"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17?,19-10+",CC1=CC(=C(N1)/C=C/2\\C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C,CVCLJVVBHYOXDC-GYSREZARSA-N,8,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
40785065,Epilovastatin,404.5,C24H36O5,"InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15+,16-,18+,19+,20-,21-,23-/m0/s1",CC[C@@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C,PCZOHLXUXFIOCF-YPQFMRJXSA-N,8,4.3,3,1,NA,1,NA,1,NA,NA,208,69,NA,69,NA,69,NA,NA,4,6
42596919,"2-[3-(Benzyloxy)-4-methoxyphenyl]-N-[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]acetamide",449.5,C26H27NO6,"InChI=1S/C26H27NO6/c1-29-21-9-8-19(12-22(21)31-16-18-6-4-3-5-7-18)15-25(28)27-11-10-20-13-23(30-2)26-24(14-20)32-17-33-26/h3-9,12-14H,10-11,15-17H2,1-2H3,(H,27,28)",COC1=C(C=C(C=C1)CC(=O)NCCC2=CC3=C(C(=C2)OC)OCO3)OCC4=CC=CC=C4,DCFVDUPUZUGYCN-UHFFFAOYSA-N,4,4.3,2,1,NA,5,NA,4,NA,NA,179,90,NA,449,NA,359,NA,NA,4,12
42604857,9-[4-(10-Phenyl-9-anthryl)phenyl]-9H-carbazole,495.6,C38H25N,InChI=1S/C38H25N/c1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39/h1-25H,C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=C(C=C5)N6C7=CC=CC=C7C8=CC=CC=C86,UQVFZEYHQJJGPD-UHFFFAOYSA-N,3,10.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
42605184,"3-(gamma,gamma-Dimethylpropenyl)moracinM",310.3,C19H18O4,"InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3",CC(=CCC1=C(C=CC2=C1OC(=C2)C3=CC(=CC(=C3)O)O)O)C,PMSZSXKBGUQXFG-UHFFFAOYSA-N,4,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
42607325,2-Chlorohexadecanal,274.9,C16H31ClO,"InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17)15-18/h15-16H,2-14H2,1H3",CCCCCCCCCCCCCCC(C=O)Cl,AUGQGGLBBDGNTG-UHFFFAOYSA-N,5,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
42607469,1-(1Z-Hexadecenyl)-sn-glycero-3-phosphoethanolamine,437.6,C21H44NO6P,"InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1",CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)O,QYTPGOPLNFESQC-NUTQULCTSA-N,8,2.9,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
42607474,Lysophosphatidylserine,525.6,C24H48NO9P,"InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/t21-,22+/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O,ZPDQFUYPBVXUKS-YADHBBJMSA-N,10,3.1,NA,NA,NA,NA,NA,6,NA,NA,NA,NA,NA,NA,NA,412,NA,NA,1,6
42607502,"4-[(13R)-2,13-Dihydroxy-13-[(2R,5S)-5-[(2R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31-,32+,33?,34+,35+,36-/m0/s1",CCCCCCCCCC[C@@H](C1CC[C@@H](O1)[C@@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O,MBABCNBNDNGODA-KIKLSCMKSA-N,6,9.7,NA,1,NA,NA,NA,1,2,NA,NA,77,NA,NA,NA,77,154,NA,3,4
42607593,Triangularin,284.31,C17H16O4,"InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+",CC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)OC,JOWOJLYSOUYSCI-CMDGGOBGSA-N,5,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
42607791,Maesopsin 4-O-glucoside,450.4,C21H22O11,"InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14?,16-,17+,18?,20-,21?/m1/s1",C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O)O,KJIWCKSQHHNTTL-RDBLRTHZSA-N,5,-0.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
42607947,"(2S)-7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one",594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,NLAWPKPYBMEWIR-DOLAPEQGSA-N,5,-0.2,3,NA,NA,NA,NA,2,NA,NA,232,NA,NA,NA,NA,155,NA,NA,2,5
42607966,"(2S)-7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9?,16-,18?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-OKDLHEIRSA-N,5,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
42607985,"6-Geranyl-3',5,7-tri-hydroxy-4'-methoxyflavanone",438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-19(27)13-24-25(26(18)30)21(29)14-23(32-24)17-9-11-22(31-4)20(28)12-17/h6,8-9,11-13,23,27-28,30H,5,7,10,14H2,1-4H3/b16-8+",CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)OC)O)O)/C)C,FVUVHWPNLPHERN-LZYBPNLTSA-N,4,6.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
42608011,Hesperetin 7-O-neohesperidoside,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17-,19?,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-SGHBVPQBSA-N,5,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
42608158,Allo-Aromadendrene,204.35,C15H24,"InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12?,13-,14?/m1/s1",C[C@@H]1CC[C@H]2[C@@H]1C3C(C3(C)C)CCC2=C,ITYNGVSTWVVPIC-LRUBOHGLSA-N,5,4.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
42608884,"2S-Acetyloxy-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11, 16,20,22,24,26-octamethyl-2,7-(epoxypentoeleca(1,11,13)trienimino)benzofuro[4,5-e]pyride[1,2-a]benzimidazole-1,15(2H)-dione",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15-,21-13-",CC1/C=C\\C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C\\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)\\C,NZCRJKRKKOLAOJ-VXTOCXBKSA-N,9,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
42609709,[11C]Tarceva,406.5,C23H25N3O4,"InChI=1S/C23H25N3O4/c1-4-17-7-6-8-18(13-17)26-23-19-14-21(30-12-10-28-5-2)22(29-11-9-27-3)15-20(19)24-16-25-23/h1,6-8,13-16H,5,9-12H2,2-3H3,(H,24,25,26)/i2-1",COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCOC[11CH3],CGGCTVKVZKTIME-JVVVGQRLSA-N,4,3.7,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
42609797,Phosphono (2S)-2-oxidanyl-3-phosphonooxy-propanoate,266.04,C3H8O10P2,"InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m0/s1",C([C@@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O,LJQLQCAXBUHEAZ-REOHCLBHSA-N,1,-3.9,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,163,NA,82,82,NA,3,4
42610657,"(2S,3S,4S,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28-/m0/s1",C[C@@]12[C@H]([C@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-UAXGJYLHSA-N,6,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
42611257,Vemurafenib,489.9,C23H18ClF2N3O3S,"InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)",CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F,GPXBXXGIAQBQNI-UHFFFAOYSA-N,14,5,1,NA,NA,NA,NA,2,NA,NA,51,NA,NA,NA,NA,102,NA,NA,2,3
42612215,N-Azidoacetylmannosamine,262.22,C8H14N4O6,"InChI=1S/C8H14N4O6/c9-12-10-1-4(14)11-5-7(16)6(15)3(2-13)18-8(5)17/h3,5-8,13,15-17H,1-2H2,(H,11,14)/t3-,5+,6-,7-,8?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)NC(=O)CN=[N+]=[N-])O)O)O,AFNOHTDETQTADW-YLRIPHBZSA-N,4,-0.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
42623900,"(2S)-2-[[2-(2,3-Dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]-6-purinyl]amino]-3-phenyl-1-propanol",567.7,C36H33N5O2,"InChI=1S/C36H33N5O2/c42-23-31(20-25-8-3-1-4-9-25)38-34-33-35(40-36(39-34)43-32-19-18-28-12-7-13-30(28)21-32)41(24-37-33)22-26-14-16-29(17-15-26)27-10-5-2-6-11-27/h1-6,8-11,14-19,21,24,31,42H,7,12-13,20,22-23H2,(H,38,39,40)/t31-/m0/s1",C1CC2=C(C1)C=C(C=C2)OC3=NC(=C4C(=N3)N(C=N4)CC5=CC=C(C=C5)C6=CC=CC=C6)N[C@@H](CC7=CC=CC=C7)CO,DOKZLKDGUQWMSX-HKBQPEDESA-N,7,7.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
42624951,"1-[(3S)-3-(Dimethylamino)-6,7-dimethoxy-3,4-dihydro-2H-quinolin-1-yl]propan-1-one",292.37,C16H24N2O3,"InChI=1S/C16H24N2O3/c1-6-16(19)18-10-12(17(2)3)7-11-8-14(20-4)15(21-5)9-13(11)18/h8-9,12H,6-7,10H2,1-5H3/t12-/m0/s1",CCC(=O)N1C[C@H](CC2=CC(=C(C=C21)OC)OC)N(C)C,AELKMGQKMDEPIY-LBPRGKRZSA-N,2,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
42626880,"[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-(Dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1,4,6,10,18-pentaen-9-yl] carbamate",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16,18,20,25-26,28,30,34,38H,12-15,17H2,1-8H3,(H2,33,41)/b11-9-,19-10+,21-16+,35-23?/t18-,20+,25+,26+,28-,30+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)N=C2CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC,QOULZGMCIQSKEN-MEINQHLYSA-N,2,2,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,239,NA,NA,1,4
42628599,"(2R)-3-[(2S,8S)-2-[(E)-4-[(2S,2'R,4As,6R,8aR)-4-hydroxy-2-[1-hydroxy-3-[(2S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26?,27?,28?,30-,31-,32?,33+,34-,35?,36?,37-,38-,39+,41+,42?,43+,44?/m0/s1",CC1CCC2(CCCCO2)O[C@@H]1C(C)CC([C@@H]3C(=C)C([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/C(C)[C@@H]6CC(=CC7(O6)C(CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-XWTBPNGVSA-N,13,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
42631003,"2,8-Dimethyl-5-phenethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole",304.4,C21H24N2,"InChI=1S/C21H24N2/c1-16-8-9-20-18(14-16)19-15-22(2)12-11-21(19)23(20)13-10-17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3",CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CC=CC=C4,IBUHDDLETPJVGP-UHFFFAOYSA-N,8,4.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
42636959,7-O-Galloyl-sedoheptulose,362.29,C14H18O11,"InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2/t9-,11-,12-,13+/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O,FECIIGWIXFGAPK-JHEVNIALSA-N,4,-2.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
42639643,"(11r,15s)-4-{[4-(6-Fluoropyridin-2-Yl)phenyl]methyl}-8-Methyl-5-(Phenylamino)-1,3,4,8,10-Pentaazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-Trien-7-One",507.6,C29H26FN7O,"InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1",CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC=C(C=C5)C6=NC(=CC=C6)F)NC7=CC=CC=C7,BBIPVJCGIASXJB-PKTZIBPZSA-N,10,5.1,2,NA,NA,1,NA,2,NA,NA,172,NA,NA,86,NA,172,NA,NA,3,5
42641863,Vidupiprant,609.5,C28H27Cl2FN2O6S,"InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)",CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl,PFWVGKROPKKEDW-UHFFFAOYSA-N,10,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
42642645,Foretinib,632.7,C34H34F2N4O6,"InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)",COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F,CXQHYVUVSFXTMY-UHFFFAOYSA-N,12,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
42645954,Tovophyllin A,462.5,C28H30O6,"InChI=1S/C28H30O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,11-13,29-31H,9-10H2,1-6H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C4C(=C3C2=O)C=CC(O4)(C)C)O)CC=C(C)C)O)C,ADFJMFQSYNRLEH-UHFFFAOYSA-N,4,7.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
42647277,gamma-Secretase modulator 1,416.5,C24H24N4OS,"InChI=1S/C24H24N4OS/c1-16-14-28(15-25-16)20-12-11-18(13-21(20)29-2)26-24-27-23-19(9-6-10-22(23)30-24)17-7-4-3-5-8-17/h3-5,7-8,11-15,19H,6,9-10H2,1-2H3,(H,26,27)",CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(S3)CCCC4C5=CC=CC=C5)OC,VFSGAZRYSCNFDF-UHFFFAOYSA-N,7,5.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
43385006,Ethyl 2-(3-benzo[d]thiazol-2-ylureido)acetate,279.32,C12H13N3O3S,"InChI=1S/C12H13N3O3S/c1-2-18-10(16)7-13-11(17)15-12-14-8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H2,13,14,15,17)",CCOC(=O)CNC(=O)NC1=NC2=CC=CC=C2S1,MCZNQMUWWCOULO-UHFFFAOYSA-N,4,2,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
43402311,2-[4-Hydroxybenzylamino]propanamide,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-7(10(11)14)12-6-8-2-4-9(13)5-3-8/h2-5,7,12-13H,6H2,1H3,(H2,11,14)",CC(C(=O)N)NCC1=CC=C(C=C1)O,SSYMBBYRHLZBTD-UHFFFAOYSA-N,2,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
43834572,"5-Fluoro-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione",246.19,C9H11FN2O5,"InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5?,6-,7-/m1/s1",C1[C@@H](O[C@@H](C1O)CO)N2C=C(C(=O)NC2=O)F,ODKNJVUHOIMIIZ-JXBXZBNISA-N,4,-1.2,NA,NA,1,2,NA,1,NA,NA,NA,NA,61,122,NA,61,NA,NA,3,4
44119679,C16-Ceramide,537.9,C34H67NO3,"InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33?/m1/s1",CCCCCCCCCCCCCCCC(=O)N[C@H](CO)C(/C=C/CCCCCCCCCCCCC)O,YDNKGFDKKRUKPY-ZEWXNJAXSA-N,5,12.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
44120114,"(2R,3R,4R,6S)-3-Methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28-/m1/s1",C[C@]12[C@@H]([C@@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-UCBFMKAXSA-N,9,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
44123693,2-(4-Benzyl-1-piperidinyl)-1-(5-hydroxy-1H-indole-3-yl)ethanone,348.4,C22H24N2O2,"InChI=1S/C22H24N2O2/c25-18-6-7-21-19(13-18)20(14-23-21)22(26)15-24-10-8-17(9-11-24)12-16-4-2-1-3-5-16/h1-7,13-14,17,23,25H,8-12,15H2",C1CN(CCC1CC2=CC=CC=C2)CC(=O)C3=CNC4=C3C=C(C=C4)O,APPYUCGQEHIXTF-UHFFFAOYSA-N,5,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44123781,"N-(7-((2R,3R,4S,5R)-3,4-Dihydroxy-5-methoxy-6,6-dimethyl-tetrahydro-2H-pyran-2-yloxy)-8-methyl-2-oxo-2H-chromen-3-yl)acetamide",407.4,C20H25NO8,"InChI=1S/C20H25NO8/c1-9-13(27-19-15(24)14(23)17(26-5)20(3,4)29-19)7-6-11-8-12(21-10(2)22)18(25)28-16(9)11/h6-8,14-15,17,19,23-24H,1-5H3,(H,21,22)/t14-,15+,17+,19+/m0/s1",CC1=C(C=CC2=C1OC(=O)C(=C2)NC(=O)C)O[C@H]3[C@@H]([C@@H]([C@H](C(O3)(C)C)OC)O)O,KJAWXHNSLFJNTM-BUIAKZPTSA-N,8,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44127065,5-(2-Aminophenyl)-1H-pyrrole-2-carboxylic acid methylamide,215.25,C12H13N3O,"InChI=1S/C12H13N3O/c1-14-12(16)11-7-6-10(15-11)8-4-2-3-5-9(8)13/h2-7,15H,13H2,1H3,(H,14,16)",CNC(=O)C1=CC=C(N1)C2=CC=CC=C2N,ZWZJFOWEEPGRLS-UHFFFAOYSA-N,3,1.3,1,NA,1,2,NA,NA,NA,NA,96,NA,96,191,NA,NA,NA,NA,3,4
44129648,"(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide",418.5,C26H27FN2O2,"InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)/t24-/m0/s1",CC1=CC(=CC(=C1)[C@@H]2CCCN2CC3=CC=C(C=C3)OC4=C(C=C(C=C4)C(=O)N)F)C,ZHPMYDSXGRRERG-DEOSSOPVSA-N,12,5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
44134612,Ac-LEHD-AFC,765.7,C33H38F3N7O11,"InChI=1S/C33H38F3N7O11/c1-15(2)8-22(39-16(3)44)31(52)41-21(6-7-26(45)46)29(50)42-23(9-18-13-37-14-38-18)32(53)43-24(12-27(47)48)30(51)40-17-4-5-19-20(33(34,35)36)11-28(49)54-25(19)10-17/h4-5,10-11,13-15,21-24H,6-9,12H2,1-3H3,(H,37,38)(H,39,44)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,45,46)(H,47,48)",CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)O)C(=O)NC2=CC3=C(C=C2)C(=CC(=O)O3)C(F)(F)F)NC(=O)C,HULKIXRFKRCRHD-UHFFFAOYSA-N,3,0.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,76,NA,152,NA,NA,2,3
44134694,Endothelin-2,2546.9,C115H160N26O32S4,InChI=1S/C115H160N26O32S4/c1-11-59(9)93(113(170)132-82(115(172)173)41-64-46-120-71-27-19-17-25-68(64)71)141-114(171)94(60(10)12-2)140-105(162)81(44-91(150)151)130-99(156)75(37-57(5)6)125-103(160)79(42-65-47-118-55-121-65)128-109(166)86-52-175-174-51-69(117)95(152)133-83(48-142)108(165)138-87-53-176-177-54-88(111(168)139-92(58(7)8)112(169)131-77(39-62-29-31-66(145)32-30-62)100(157)126-76(101(158)137-86)38-61-22-14-13-15-23-61)136-97(154)73(33-34-89(146)147)123-96(153)72(28-20-21-35-116)122-104(161)80(43-90(1,CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CO)CO)CC8=CNC9=CC=CC=C98)CC(C)C)CC(=O)O)CCCCN)CCC(=O)O)CO)N,MLFJHYIHIKEBTQ-UHFFFAOYSA-N,5,-2.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,204,NA,NA,1,3
44134929,C29H30N3O3S,500.6,C29H30N3O3S,"InChI=1S/C29H29N3O3S/c1-5-31(6-2)19-12-14-21-25(16-19)35-26-17-20(32(7-3)8-4)13-15-22(26)27(21)28-23(29(33)34)10-9-11-24(28)30-18-36/h9-17H,5-8H2,1-4H3/p+1",CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=CC=C4N=C=S)C(=O)O,NNFMVQSCDHOWTE-UHFFFAOYSA-O,4,5.8,2,NA,NA,NA,NA,1,NA,NA,141,NA,NA,NA,NA,71,NA,NA,2,3
44135117,Ac-DL-xiIle-DL-Glu-DL-xiThr-DL-Asp-al,502.5,C21H34N4O10,"InChI=1S/C21H34N4O10/c1-5-10(2)17(22-12(4)28)20(34)24-14(6-7-15(29)30)19(33)25-18(11(3)27)21(35)23-13(9-26)8-16(31)32/h9-11,13-14,17-18,27H,5-8H2,1-4H3,(H,22,28)(H,23,35)(H,24,34)(H,25,33)(H,29,30)(H,31,32)",CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C=O)NC(=O)C,AXTKTZHLZLOIIO-UHFFFAOYSA-N,2,-2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
44135212,Caspase-8 inhibitor,654.7,C30H43FN4O11,"InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)",CCC(C)C(C(=O)NC(CCC(=O)OC)C(=O)NC(C(C)O)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1,PHLCQASLWHYEMX-UHFFFAOYSA-N,5,1.2,1,NA,NA,1,NA,4,NA,NA,65,NA,NA,65,NA,260,NA,NA,3,6
44135214,Z-Veid-fmk,652.7,C31H45FN4O10,"InChI=1S/C31H45FN4O10/c1-7-19(4)27(30(42)34-22(23(37)16-32)15-25(39)45-6)35-28(40)21(13-14-24(38)44-5)33-29(41)26(18(2)3)36-31(43)46-17-20-11-9-8-10-12-20/h8-12,18-19,21-22,26-27H,7,13-17H2,1-6H3,(H,33,41)(H,34,42)(H,35,40)(H,36,43)",CCC(C)C(C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CCC(=O)OC)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1,YPIHFMWAHMPACV-UHFFFAOYSA-N,3,2.8,2,1,NA,NA,NA,1,NA,NA,166,83,NA,NA,NA,83,NA,NA,3,4
44135215,Cbz-DL-Val-DL-Asp(OMe)-DL-Val-DL-Ala-DL-Asp(OMe)-CH2F,695.7,C32H46FN5O11,"InChI=1S/C32H46FN5O11/c1-17(2)26(30(44)34-19(5)28(42)35-21(23(39)15-33)13-24(40)47-6)37-29(43)22(14-25(41)48-7)36-31(45)27(18(3)4)38-32(46)49-16-20-11-9-8-10-12-20/h8-12,17-19,21-22,26-27H,13-16H2,1-7H3,(H,34,44)(H,35,42)(H,36,45)(H,37,43)(H,38,46)",CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)C(CC(=O)OC)NC(=O)C(C(C)C)NC(=O)OCC1=CC=CC=C1,ANTIWMNLIROOQF-UHFFFAOYSA-N,3,1.8,NA,NA,1,NA,NA,1,NA,NA,NA,NA,77,NA,NA,77,NA,NA,2,2
44135217,Cbz-DL-Leu-DL-Glu(OMe)-DL-His-DL-Asp(OMe)-CH2F,690.7,C32H43FN6O10,"InChI=1S/C32H43FN6O10/c1-19(2)12-24(39-32(46)49-17-20-8-6-5-7-9-20)30(44)36-22(10-11-27(41)47-3)29(43)38-25(13-21-16-34-18-35-21)31(45)37-23(26(40)15-33)14-28(42)48-4/h5-9,16,18-19,22-25H,10-15,17H2,1-4H3,(H,34,35)(H,36,44)(H,37,45)(H,38,43)(H,39,46)",CC(C)CC(C(=O)NC(CCC(=O)OC)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2,YXRKBEPGVHOXSV-UHFFFAOYSA-N,4,1.6,NA,NA,NA,1,NA,4,1,NA,NA,NA,NA,66,NA,266,66,NA,3,6
44135353,"6-[[(4S,6Ar,6bS,8aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid",1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,47?,48?,49?,51-,52+,53+,54+,55-/m0/s1",CC=C(C)C(=O)OC1C([C@@]2(C(C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-VJLKZOTMSA-N,8,0.7,1,NA,NA,3,NA,2,1,NA,65,NA,NA,196,NA,131,65,NA,4,7
44135406,"(6As)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol",286.28,C16H14O5,"InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15?,16-/m1/s1",C1C2=CC(=C(C=C2C3[C@@]1(COC4=C3C=CC(=C4)O)O)O)O,UWHUTZOCTZJUKC-OEMAIJDKSA-N,6,1.5,3,NA,NA,2,NA,1,NA,NA,217,NA,NA,144,NA,72,NA,NA,3,6
44135672,Deoxyribonucleic acid,523.37,C15H31N3O13P2,"InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24)",C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)O,AWBASQCACWFTGD-UHFFFAOYSA-N,4,-10.2,31,15,9,17,NA,44,3,NA,1360,658,395,746,NA,1930,132,NA,6,119
44138050,"N-(2-(4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)quinoline-3-carboxamide",429.5,C25H27N5O2,"InChI=1S/C25H27N5O2/c31-23(20-16-19-6-4-5-9-22(19)27-17-20)26-12-15-29-13-10-25(11-14-29)24(32)28-18-30(25)21-7-2-1-3-8-21/h1-9,16-17H,10-15,18H2,(H,26,31)(H,28,32)",C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5N=C4,WJOCDBUFEUKYNI-UHFFFAOYSA-N,7,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
44140563,"(2R)-[(2S,3As,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-26-isopropyl-6-methyl-4,7,19,22,25,28,31-heptaoxo-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl](hydroxy)acetic acid",846.9,C37H50N8O13S,"InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27+,37+/m0/s1",C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C(C)C)[C@H](C(=O)O)O,KUBDTFZQCYLLGC-VZORSVKHSA-N,4,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
44140597,X-Rhod-1(1+),1148.2,C60H67N4O19,"InChI=1S/C60H67N4O19/c1-36-14-16-48(63(28-52(69)79-32-75-37(2)65)29-53(70)80-33-76-38(3)66)50(24-36)73-22-23-74-51-27-41(15-17-49(51)64(30-54(71)81-34-77-39(4)67)31-55(72)82-35-78-40(5)68)56-46-25-42-10-6-18-61-20-8-12-44(57(42)61)59(46)83-60-45-13-9-21-62-19-7-11-43(58(45)62)26-47(56)60/h14-17,24-27H,6-13,18-23,28-35H2,1-5H3/q+1",CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C3C=C8CCCN9C8=C7CCC9)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C,KWRLHAISDKTMGD-UHFFFAOYSA-N,2,6.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,165,NA,NA,2,3
44142782,1-(1-Propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea,359.34,C16H20F3N3O3,"InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)",CCC(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F,AAJMQTLFRTZCJK-UHFFFAOYSA-N,9,2.6,4,3,NA,2,NA,5,1,NA,305,229,NA,153,NA,381,76,NA,5,15
44143719,"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17-,19?,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",CC1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-PZKWUUPXSA-N,7,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
44143979,"(2S,3R,5R,10R,13R,14S)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21?,22+,24+,25+,26+,27+/m0/s1",C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CCC2[C@](C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-JWWMQFFDSA-N,7,0.5,2,1,NA,1,NA,4,NA,NA,144,72,NA,72,NA,287,NA,NA,4,8
44144275,"4-[(6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32?/m0/s1",CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC,AQASRZOCERRGBL-CYZZXXEPSA-N,6,6.7,8,NA,NA,NA,NA,2,NA,NA,585,NA,NA,NA,NA,146,NA,NA,2,10
44144281,"(8S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22?,24?,25-,28+,29+,30+/m1/s1",C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H](C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-VAIYFDFZSA-N,5,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
44144393,Colistin,1155.4,C52H98N16O13,"InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29?,30-,31-,32+,33+,34+,35+,36-,37+,38-,39-,41?,42+/m1/s1",CCC(C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)C(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O,YKQOSKADJPQZHB-RGYSVOEGSA-N,14,-3.3,1,NA,NA,NA,NA,1,NA,NA,46,NA,NA,NA,NA,46,NA,NA,2,2
44144412,Ethylphenylmalonic acid 2-(diethylamino)ethyl ethyl ester,321.4,C18H27NO4,"InChI=1S/C18H27NO4/c1-5-19(6-2)13-14-23-17(21)18(4,16(20)22-7-3)15-11-9-8-10-12-15/h8-12H,5-7,13-14H2,1-4H3",CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C(=O)OCC,PBJBVIHLBRYRQC-UHFFFAOYSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
44144539,"(6S,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22?,23-,26+,27-,28-,29?,30?/m0/s1",C[C@]12CCC34CC35CC[C@@H](C(C5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-IEZYWYHUSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
44145123,"(5R)-5-Acetamido-2-[6-[3-acetamido-2-[4-[(5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)icos-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",1866.1,C86H152N4O39,"InChI=1S/C86H152N4O39/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(100)50(90-60(105)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)46-118-80-69(111)67(109)72(57(43-94)120-80)123-82-71(113)78(129-86(84(116)117)39-53(102)62(88-48(4)98)77(128-86)65(107)55(104)41-92)74(59(45-96)122-82)124-79-63(89-49(5)99)75(66(108)56(42-93)119-79)125-81-70(112)68(110)73(58(44-95)121-81)126-85(83(114)115)38-52(101)61(87-47(3)97)76(127-85)64(106)54(103)40-91/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,37-46H2,1-5H3",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)OC5(CC([C@H](C(O5)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)OC6(CC([C@H](C(O6)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCCCC)O,ICANGXXOYDFIBC-JEDZKULASA-N,0,2.1,4,1,1,NA,NA,1,NA,NA,284,71,71,NA,NA,71,NA,NA,4,7
44149801,"[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate",754.7,C34H42O19,"InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34-/m1/s1",COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O,FHIJMQWMMZEFBL-HTTQGYFGSA-N,4,-0.5,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
44151849,2-Methylharmalinium,231.31,C14H19N2O,"InChI=1S/C14H19N2O/c1-10-13-9-16-8-11(17-3)4-5-14(16)12(13)6-7-15(10)2/h4-5,8,12H,6-7,9H2,1-3H3/q+1",CC1=C2C[N+]3=C(C2CCN1C)C=CC(=C3)OC,IOKNHSUBCMOVAO-UHFFFAOYSA-N,3,1.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
44155874,"3-(Benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine",333.4,C15H15N3O2S2,"InChI=1S/C15H15N3O2S2/c1-10-9-11(2)18-14(16-10)13(15(17-18)21-3)22(19,20)12-7-5-4-6-8-12/h4-9H,1-3H3",CC1=CC(=NC2=C(C(=NN12)SC)S(=O)(=O)C3=CC=CC=C3)C,KSAUCBGUWGWPDL-UHFFFAOYSA-N,7,2.8,1,1,NA,NA,NA,1,NA,NA,91,91,NA,NA,NA,91,NA,NA,3,3
44158300,Aplog-1,490.6,C27H38O8,"InChI=1S/C27H38O8/c1-26(2)11-10-21-14-24(30)33-23(17-28)15-25(31)32-22-13-20(34-27(26,16-22)35-21)9-4-3-6-18-7-5-8-19(29)12-18/h5,7-8,12,20-23,28-29H,3-4,6,9-11,13-17H2,1-2H3/t20-,21-,22-,23-,27+/m1/s1",CC1(CC[C@@H]2CC(=O)O[C@H](CC(=O)O[C@@H]3C[C@H](O[C@@]1(C3)O2)CCCCC4=CC(=CC=C4)O)CO)C,WQEXBJWFPAMSGJ-HLGBLHBBSA-N,5,3.9,3,NA,NA,NA,NA,NA,NA,NA,252,NA,NA,NA,NA,NA,NA,NA,1,3
44159252,1-O-Oleoyl-D-glycerol 3-phosphoric acid,436.5,C21H41O7P,"InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/b10-9-/t20-/m0/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O,WRGQSWVCFNIUNZ-QJRAZLAKSA-N,5,5.2,28,2,1,4,NA,38,NA,NA,1380,99,49,197,NA,1873,NA,NA,5,73
44159258,Cddo-EA,518.7,C33H46N2O3,"InChI=1S/C33H46N2O3/c1-9-35-27(38)33-14-12-28(2,3)18-21(33)25-22(36)16-24-30(6)17-20(19-34)26(37)29(4,5)23(30)10-11-31(24,7)32(25,8)13-15-33/h16-17,21,23,25H,9-15,18H2,1-8H3,(H,35,38)/t21-,23-,25-,30-,31+,32+,33-/m0/s1",CCNC(=O)[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)C,RZRQJICXYQPEQJ-YKEYHJQHSA-N,6,6.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,2,2
44159808,Garcinone C,414.4,C23H26O7,"InChI=1S/C23H26O7/c1-11(2)5-6-12-14(24)9-17-19(21(12)27)22(28)18-13(7-8-23(3,4)29)20(26)15(25)10-16(18)30-17/h5,9-10,24-27,29H,6-8H2,1-4H3",CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)O)CCC(C)(C)O)O)C,HLOCLVMUASBDDP-UHFFFAOYSA-N,6,4.6,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,NA,NA,NA,NA,NA,1,2
44176376,Sphingomyelins,493.6,C24H50N2O6P,"InChI=1S/C24H49N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)23(25-22-27)21-32-33(29,30)31-20-19-26(2,3)4/h17-18,22-24,28H,5-16,19-21H2,1-4H3,(H-,25,27,29,30)/p+1/b18-17+/t23-,24+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC=O)O,LRYZPFWEZHSTHD-HEFFAWAOSA-O,6,5,24,5,3,3,NA,23,1,NA,1430,298,179,179,NA,1370,60,NA,6,59
44185871,"8-{4-[4-(4-Chlorophenyl)piperazine-1-sulfonyl]phenyl}-1-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione",529,C24H25ClN6O4S,"InChI=1S/C24H25ClN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)",CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)C5=CC=C(C=C5)Cl,OVHCTHHFOHMNFV-UHFFFAOYSA-N,8,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
44186531,Bis(3-(trifluoromethyl)benzyl)5-(hydroxymethyl)isophthalate,512.4,C25H18F6O5,"InChI=1S/C25H18F6O5/c26-24(27,28)20-5-1-3-15(9-20)13-35-22(33)18-7-17(12-32)8-19(11-18)23(34)36-14-16-4-2-6-21(10-16)25(29,30)31/h1-11,32H,12-14H2",C1=CC(=CC(=C1)C(F)(F)F)COC(=O)C2=CC(=CC(=C2)CO)C(=O)OCC3=CC(=CC=C3)C(F)(F)F,OLYSKMGKJANIPC-UHFFFAOYSA-N,6,5.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44191096,N-(4-Chloro-3-methoxyphenyl)pyridine-2-carboxamide,262.69,C13H11ClN2O2,"InChI=1S/C13H11ClN2O2/c1-18-12-8-9(5-6-10(12)14)16-13(17)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,17)",COC1=C(C=CC(=C1)NC(=O)C2=CC=CC=N2)Cl,ARYUXFNGXHNNDM-UHFFFAOYSA-N,10,2.6,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,175,NA,175,NA,NA,2,4
44191234,Timosaponin B II,921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,SORUXVRKWOHYEO-UJDJZYEZSA-N,3,0.7,2,6,NA,NA,NA,NA,NA,NA,153,459,NA,NA,NA,NA,NA,NA,2,8
44192028,"6,7-Dimethoxy-2-[3-(5-[11C]methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-1,2,3,4-tetrahydro-isoquinoline",394.5,C25H33NO3,"InChI=1S/C25H33NO3/c1-27-23-11-5-9-21-18(7-4-10-22(21)23)8-6-13-26-14-12-19-15-24(28-2)25(29-3)16-20(19)17-26/h5,9,11,15-16,18H,4,6-8,10,12-14,17H2,1-3H3/i1-1",COC1=C(C=C2CN(CCC2=C1)CCCC3CCCC4=C3C=CC=C4O[11CH3])OC,HHPVCRYYLOFYGE-BJUDXGSMSA-N,3,5.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
44192273,Alamandine,855,C40H62N12O9,"InChI=1S/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N,QVMYBFKDLPBYSO-GIGALADGSA-N,5,-2.1,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,147,NA,NA,2,3
44193892,"4-((5-Fluoropyridin-2-yl)methoxy)-1-(5-methyl-2,3,4,5-tetrahydro-1h-pyrido[4,3-b]indol-7-yl)pyridin-2(1h)-one",404.4,C23H21FN4O2,"InChI=1S/C23H21FN4O2/c1-27-21-6-8-25-13-20(21)19-5-4-17(10-22(19)27)28-9-7-18(11-23(28)29)30-14-16-3-2-15(24)12-26-16/h2-5,7,9-12,25H,6,8,13-14H2,1H3",CN1C2=C(CNCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)OCC5=NC=C(C=C5)F,VUUUHLIHQHVLLE-UHFFFAOYSA-N,4,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44194561,Adam I-123,380.3,C15H17IN2S,"InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/i16-4",CN(C)CC1=CC=CC=C1SC2=C(C=C(C=C2)[123I])N,KPKLDBBNSFWOFA-KIWWSDKQSA-N,8,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
44199317,4-(4-Fluoro-3-(4-methoxypiperidine-1-carbonyl)benzyl)phthalazin-1(2H)-one,395.4,C22H22FN3O3,"InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)",COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F,HYNBNUYQTQIHJK-UHFFFAOYSA-N,9,2.6,1,NA,NA,1,NA,1,NA,NA,82,NA,NA,82,NA,82,NA,NA,3,3
44200882,"2-Chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxypropyl]amino]-3-methylbenzonitrile",393.8,C20H16ClN5O2,"InChI=1S/C20H16ClN5O2/c1-11-16(8-7-15(10-23)17(11)21)24-18(12(2)27)20-26-25-19(28-20)14-5-3-13(9-22)4-6-14/h3-8,12,18,24,27H,1-2H3/t12-,18+/m0/s1",CC1=C(C=CC(=C1Cl)C#N)N[C@@H](C2=NN=C(O2)C3=CC=C(C=C3)C#N)[C@H](C)O,XMBUPPIEVAFYHO-KPZWWZAWSA-N,10,3.1,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
44201347,Conantokin L,2207.2,C87H139N25O40S,InChI=1S/C87H139N25O40S/c1-32(2)24-49(71(129)97-37(9)63(121)102-45(17-15-22-94-87(92)93)69(127)107-52(27-42(83(145)146)84(147)148)75(133)110-54(30-58(117)118)72(130)98-39(11)66(124)111-60(34(5)6)78(136)104-48(61(91)119)29-55(90)113)106-73(131)50(25-40(79(137)138)80(139)140)105-65(123)36(8)95-62(120)35(7)96-67(125)47(20-23-153-12)103-68(126)44(16-13-14-21-88)101-64(122)38(10)99-77(135)59(33(3)4)112-76(134)53(28-43(85(149)150)86(151)152)109-74(132)51(26-41(81(141)142)82(143)144)108-70(128)46(18-19-57(115)116),C[C@@H](C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN,IUAYLJDMHPPKEC-DZMONJGRSA-N,2,-13.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
44201981,Pterosin S,250.29,C14H18O4,"InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1",C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O,VUTYSCZGARSHDC-SDBXPKJASA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
44201986,"(1R,6S,13R)-6-(2-Hydroxypropan-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",412.4,C23H24O7,"InChI=1S/C23H24O7/c1-23(2,25)19-8-13-14(29-19)6-5-11-21(24)20-12-7-16(26-3)17(27-4)9-15(12)28-10-18(20)30-22(11)13/h5-7,9,18-20,25H,8,10H2,1-4H3/t18-,19-,20+/m0/s1",CC(C)([C@@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC)O,UJRXJHPYROZVGI-SLFFLAALSA-N,5,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
44201988,"(3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,10R,13R,14S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one",520.7,C29H44O8,"InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17?,19-,21+,22-,23?,24+,26+,27+,28+,29+/m0/s1",C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)(C2CC[C@@]3([C@@]2(CCC4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O,NEFYSBQJYCICOG-VHVOLZJXSA-N,4,1,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
44202881,"Methyl (1S,7S)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7?,9-,10?,11-,12+,13-,15+,16+,17-/m1/s1",COC(=O)C1=CO[C@H](C2C1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,XJMPAUZQVRGFRE-PQUWTMGJSA-N,4,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
44202892,SureCN179964,781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,KYWSCMDFVARMPN-CGVHUNJDSA-N,6,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
44203522,Brevicompanine E,423.5,C25H33N3O3,"InChI=1S/C25H33N3O3/c1-7-20(29)27-18-12-10-9-11-16(18)25(24(5,6)8-2)14-19-21(30)26-17(13-15(3)4)22(31)28(19)23(25)27/h8-12,15,17,19,23H,2,7,13-14H2,1,3-6H3,(H,26,30)/t17-,19-,23-,25+/m0/s1",CCC(=O)N1[C@@H]2[C@@](C[C@@H]3N2C(=O)[C@@H](NC3=O)CC(C)C)(C4=CC=CC=C41)C(C)(C)C=C,FKIMAYNINSCCGK-CKRMUJODSA-N,3,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44205240,Baricitinib,371.4,C16H17N7O2S,"InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)",CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,XUZMWHLSFXCVMG-UHFFFAOYSA-N,15,-0.5,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
44207238,"4-((3,5-Dichloro-2-hydroxybenzyl)amino)-2-hydroxybenzoic acid",328.1,C14H11Cl2NO4,"InChI=1S/C14H11Cl2NO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-10(14(20)21)12(18)5-9/h1-5,17-19H,6H2,(H,20,21)",C1=CC(=C(C=C1NCC2=C(C(=CC(=C2)Cl)Cl)O)O)C(=O)O,RTEYSQSXRFVKTJ-UHFFFAOYSA-N,6,4,2,NA,NA,2,NA,1,NA,NA,158,NA,NA,158,NA,79,NA,NA,3,5
44208885,Fcywrtxt,1104.3,C51H69N13O11S2,"InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)",CC(C1C(=O)NC(C(SSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O,OFMQLVRLOGHAJI-UHFFFAOYSA-N,4,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
44208919,Prostaglandin F2alpha,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+",CCCCCC(/C=C/C1C(CC(C1C/C=C\\CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-ZQDYKODVSA-N,8,2.7,20,3,1,4,NA,21,NA,NA,985,148,49,197,NA,1034,NA,NA,5,49
44216777,"[[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14?,15?,16+,20-/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1C(C([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-HDYAHSQZSA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
44230071,3-(Prop-2-enyldisulfanyl)propanoic acid,178.3,C6H10O2S2,"InChI=1S/C6H10O2S2/c1-2-4-9-10-5-3-6(7)8/h2H,1,3-5H2,(H,7,8)",C=CCSSCCC(=O)O,SANNXINQSDPDGR-UHFFFAOYSA-N,3,1.1,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
44233736,H-Trp-Arg-Gln-Ala-Ala-Phe-Val-Asp-Ser-Tyr-OH,1242.3,C58H79N15O16,"InChI=1S/C58H79N15O16/c1-29(2)47(56(87)70-42(26-46(77)78)53(84)72-44(28-74)55(86)71-43(57(88)89)24-33-16-18-35(75)19-17-33)73-54(85)41(23-32-11-6-5-7-12-32)69-49(80)31(4)65-48(79)30(3)66-51(82)40(20-21-45(60)76)68-52(83)39(15-10-22-63-58(61)62)67-50(81)37(59)25-34-27-64-38-14-9-8-13-36(34)38/h5-9,11-14,16-19,27,29-31,37,39-44,47,64,74-75H,10,15,20-26,28,59H2,1-4H3,(H2,60,76)(H,65,79)(H,66,82)(H,67,81)(H,68,83)(H,69,80)(H,70,87)(H,71,86)(H,72,84)(H,73,85)(H,77,78)(H,88,89)(H4,61,62,63)/t30-,31-,37-,39-,40-,4",C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N,JCJASTVQGSKHKZ-QZHJRRRASA-N,1,-4.1,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
44234503,"Isopropyl 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate",240.25,C12H16O5,"InChI=1S/C12H16O5/c1-7(2)17-12(16)11(15)6-8-3-4-9(13)10(14)5-8/h3-5,7,11,13-15H,6H2,1-2H3",CC(C)OC(=O)C(CC1=CC(=C(C=C1)O)O)O,ZYFWDUKUSGLMGL-UHFFFAOYSA-N,4,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
44235202,Xenicane,334.5,C21H34O3,"InChI=1S/C21H34O3/c1-14(2)8-6-10-16(4)20-18-13-24-21(23-5)17(18)11-7-9-15(3)12-19(20)22/h8-9,11,16,18-22H,6-7,10,12-13H2,1-5H3/b15-9+,17-11+/t16?,18-,19-,20+,21-/m1/s1",C/C/1=C\\C/C=C/2\\[C@@H](CO[C@H]2OC)[C@@H]([C@@H](C1)O)C(C)CCC=C(C)C,KXOPCOTWHYFFPC-GOJLEDSASA-N,1,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
44237094,"Ethyl 3-[(E)-2-Amino-1-Cyanoethenyl]-6,7-Dichloro-1-Methyl-1h-Indole-2-Carboxylate",338.2,C15H13Cl2N3O2,"InChI=1S/C15H13Cl2N3O2/c1-3-22-15(21)14-11(8(6-18)7-19)9-4-5-10(16)12(17)13(9)20(14)2/h4-6H,3,18H2,1-2H3/b8-6-",CCOC(=O)C1=C(C2=C(N1C)C(=C(C=C2)Cl)Cl)/C(=C\\N)/C#N,CXJCGSPAPOTTSF-VURMDHGXSA-N,8,3.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
44237102,"(Z,2S)-N-[(2R)-5-(Diaminomethylideneamino)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]amino]pentan-2-yl]-2,6-bis[[2-(4-phenylphenyl)acetyl]amino]hex-4-enamide",939.2,C57H62N8O5,"InChI=1S/C57H62N8O5/c58-57(59)62-36-15-25-50(56(70)65-51(38-42-18-7-2-8-19-42)54(68)61-37-34-41-16-5-1-6-17-41)64-55(69)49(63-53(67)40-44-28-32-48(33-29-44)46-22-11-4-12-23-46)24-13-14-35-60-52(66)39-43-26-30-47(31-27-43)45-20-9-3-10-21-45/h1-14,16-23,26-33,49-51H,15,24-25,34-40H2,(H,60,66)(H,61,68)(H,63,67)(H,64,69)(H,65,70)(H4,58,59,62)/b14-13-/t49-,50+,51-/m0/s1",C1=CC=C(C=C1)CCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](C/C=C\\CNC(=O)CC3=CC=C(C=C3)C4=CC=CC=C4)NC(=O)CC5=CC=C(C=C5)C6=CC=CC=C6,QVGPDCBQRLFRHF-UXCIOMKESA-N,2,7.3,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
44240142,Memogain,391.5,C24H25NO4,"InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11,18,20H,12-15H2,1-2H3/t18-,20-,24-/m0/s1",CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)OC(=O)C5=CC=CC=C5,JKVNJTYHRABHIY-WXVUKLJWSA-N,4,4.1,3,1,NA,NA,NA,1,NA,NA,279,93,NA,NA,NA,93,NA,NA,3,5
44240743,1-[6-(4-Fluorophenyl)pyridin-3-yl]-3-(4-piperidin-1-ylbutyl)urea,370.5,C21H27FN4O,"InChI=1S/C21H27FN4O/c22-18-8-6-17(7-9-18)20-11-10-19(16-24-20)25-21(27)23-12-2-5-15-26-13-3-1-4-14-26/h6-11,16H,1-5,12-15H2,(H2,23,25,27)",C1CCN(CC1)CCCCNC(=O)NC2=CN=C(C=C2)C3=CC=C(C=C3)F,LMGUUVWYFJIKCD-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44240744,(2-((4-Fluoro-3-(trifluoromethyl)phenyl)amino)-4-(pyridin-4-yl)thiazol-5-yl)methanol,369.3,C16H11F4N3OS,"InChI=1S/C16H11F4N3OS/c17-12-2-1-10(7-11(12)16(18,19)20)22-15-23-14(13(8-24)25-15)9-3-5-21-6-4-9/h1-7,24H,8H2,(H,22,23)",C1=CC(=C(C=C1NC2=NC(=C(S2)CO)C3=CC=NC=C3)C(F)(F)F)F,JBSVHWCIKVSTTH-UHFFFAOYSA-N,6,3.6,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
44246472,"[[(2R,3S,4S)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16+,20?/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-HZGQGHRSSA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
44246725,(S)-2-Phenyl-2-(2-piperidinyl)acetic acid methyl ester,233.31,C14H19NO2,"InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12?,13-/m0/s1",COC(=O)[C@H](C1CCCCN1)C2=CC=CC=C2,DUGOZIWVEXMGBE-ABLWVSNPSA-N,2,0.2,5,1,NA,6,NA,3,4,NA,303,61,NA,364,NA,182,243,NA,5,19
44247568,S1RA,337.4,C20H23N3O2,"InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3",CC1=CC(=NN1C2=CC3=CC=CC=C3C=C2)OCCN4CCOCC4,DGPGXHRHNRYVDH-UHFFFAOYSA-N,8,3.5,2,NA,NA,1,NA,1,NA,NA,153,NA,NA,77,NA,77,NA,NA,3,4
44247618,[18F]N-(2-(Diethylamino)ethyl)-6-fluoronicotinamide,238.29,C12H18FN3O,"InChI=1S/C12H18FN3O/c1-3-16(4-2)8-7-14-12(17)10-5-6-11(13)15-9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)/i13-1",CCN(CC)CCNC(=O)C1=CN=C(C=C1)[18F],KDJDPOPMAGYJLH-HSGWXFLFSA-N,4,1.3,7,NA,NA,3,NA,3,NA,NA,554,NA,NA,238,NA,238,NA,NA,3,13
44247646,"2-Methyl-5-(3-{4-[(S)-Methylsulfinyl]phenyl}-1-Benzofuran-5-Yl)-1,3,4-Oxadiazole",338.4,C18H14N2O3S,"InChI=1S/C18H14N2O3S/c1-11-19-20-18(23-11)13-5-8-17-15(9-13)16(10-22-17)12-3-6-14(7-4-12)24(2)21/h3-10H,1-2H3/t24-/m0/s1",CC1=NN=C(O1)C2=CC3=C(C=C2)OC=C3C4=CC=C(C=C4)[S@@](=O)C,RCKYSTKYIVULEK-DEOSSOPVSA-N,4,3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
44249371,(2S)-2-(Dimethylamino)-3-(4-hydroxyphenyl)propanoic acid,209.24,C11H15NO3,"InChI=1S/C11H15NO3/c1-12(2)10(11(14)15)7-8-3-5-9(13)6-4-8/h3-6,10,13H,7H2,1-2H3,(H,14,15)/t10-/m0/s1",CN(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)O,WJJGAKCAAJOICV-JTQLQIEISA-N,2,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
44249449,Sominone,458.6,C28H42O5,"InChI=1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3/t16-,18+,19-,21+,22-,23-,24+,25-,27+,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)C)C)CO,FYYIHVSEGVWNCF-RMDUJBCISA-N,6,4.7,4,2,NA,NA,NA,2,NA,NA,359,179,NA,NA,NA,179,NA,NA,3,8
44249892,"(2S,3S,11Bs)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol",319.4,C19H29NO3,"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1",CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1O)OC)OC,WEQLWGNDNRARGE-XIRDDKMYSA-N,6,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
44250175,"7-Chloro-3-(p-tolyl)-2H-benzo[b][1,4]oxazine",257.709,C15H12ClNO,"InChI=1S/C15H12ClNO/c1-10-2-4-11(5-3-10)14-9-18-15-8-12(16)6-7-13(15)17-14/h2-8H,9H2,1H3",CC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Cl)OC2,MVOZLTFXYGHZPM-UHFFFAOYSA-N,6,4.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
44250183,Denosomin,428.6,C27H40O4,"InChI=1S/C27H40O4/c1-16(24-9-4-17(15-28)25(30)31-24)21-7-8-22-20-6-5-18-14-19(29)10-12-26(18,2)23(20)11-13-27(21,22)3/h4-5,16,19-24,28-29H,6-15H2,1-3H3/t16-,19-,20-,21+,22-,23-,24+,26-,27+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@H]5CC=C(C(=O)O5)CO,DDEPTGBPVOPQPT-BPFANPAHSA-N,4,5.8,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
44251266,Resolvin D1,376.5,C22H32O5,"InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1",CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)O)O)O)O,OIWTWACQMDFHJG-CCFUIAGSSA-N,10,3.1,13,1,NA,6,NA,6,NA,NA,795,61,NA,367,NA,367,NA,NA,4,26
44251605,"(S)-4-(2,4-Difluoro-5-(pyrimidin-5-yl)phenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine",320.4,C15H14F2N4S,"InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1",C[C@]1(CCSC(=N1)N)C2=C(C=C(C(=C2)C3=CN=CN=C3)F)F,MJQMRGWYPNIERM-HNNXBMFYSA-N,9,2.1,13,NA,NA,NA,NA,2,NA,NA,1075,NA,NA,NA,NA,165,NA,NA,2,15
44251742,r-2-Viniferin,906.9,C56H42O12,"InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51-,54+,55-,56-/m1/s1",C1=CC(=CC=C1[C@@H]2[C@@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)/C=C/C8=C9[C@@H]([C@H](OC9=CC(=C8)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O,XAXVWWYPKOGXSY-PVFNKAEGSA-N,2,9.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
44252884,Czc-25146,488.5,C22H25FN6O4S,"InChI=1S/C22H25FN6O4S/c1-32-20-13-15(29-9-11-33-12-10-29)7-8-19(20)26-22-24-14-16(23)21(27-22)25-17-5-3-4-6-18(17)28-34(2,30)31/h3-8,13-14,28H,9-12H2,1-2H3,(H2,24,25,26,27)",COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)F,XXHHOTZUJIXPJX-UHFFFAOYSA-N,7,2.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
44253991,6'-O-Acetylgeniposide,430.4,C19H26O11,"InChI=1S/C19H26O11/c1-8(21)27-7-12-14(22)15(23)16(24)19(29-12)30-18-13-9(5-20)3-4-10(13)11(6-28-18)17(25)26-2/h3,6,10,12-16,18-20,22-24H,4-5,7H2,1-2H3/t10-,12-,13-,14-,15+,16-,18+,19+/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CC=C3CO)C(=CO2)C(=O)OC)O)O)O,RANJFIZSJJZWRL-BZDYRZRUSA-N,3,-2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44255239,10-O-Succinoylgeniposide,488.4,C21H28O13,"InChI=1S/C21H28O13/c1-30-19(29)11-8-32-20(34-21-18(28)17(27)16(26)12(6-22)33-21)15-9(2-3-10(11)15)7-31-14(25)5-4-13(23)24/h2,8,10,12,15-18,20-22,26-28H,3-7H2,1H3,(H,23,24)/t10-,12-,15-,16-,17+,18-,20+,21+/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2COC(=O)CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,HXIKOBSBFWQXOF-NLIZERCJSA-N,3,-2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44255335,p-Coumaroylgeniposidic acid,520.5,C25H28O12,"InChI=1S/C25H28O12/c26-9-13-4-7-15-16(23(32)33)10-35-24(19(13)15)37-25-22(31)21(30)20(29)17(36-25)11-34-18(28)8-3-12-1-5-14(27)6-2-12/h1-6,8,10,15,17,19-22,24-27,29-31H,7,9,11H2,(H,32,33)/b8-3+/t15-,17-,19-,20-,21+,22-,24+,25+/m1/s1",C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C(=O)O)CO,XGAAYMVJQOBEJH-KMSLGSAPSA-N,1,-0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44256621,Callistephin,433.4,C21H21O10,"InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16?,17-,18?,19?,21+/m1/s1",C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O,ABVCUBUIXWJYSE-LYSKGYAKSA-O,5,NULL,2,NA,NA,1,NA,3,NA,NA,173,NA,NA,87,NA,260,NA,NA,3,6
44256715,Cyanidin 3-O-glucoside,449.4,C21H21O11,"InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16?,17-,18?,19?,21-/m1/s1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O)O,RKWHWFONKJEUEF-NPUISUJTSA-O,4,NULL,5,NA,NA,NA,NA,3,NA,NA,386,NA,NA,NA,NA,231,NA,NA,2,8
44256977,Malvidin 3-O-beta-D-glucopyranoside,493.4,C23H25O12,"InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17?,19-,20?,21?,23-/m1/s1",COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O,PXUQTDZNOHRWLI-WWQUNHJESA-O,5,NULL,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
44257207,"7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",416.4,C21H20O9,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18+,19?,21+/m1/s1",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)O,HKEAFJYKMMKDOR-SZSUEBNWSA-N,7,0,30,4,NA,26,NA,31,6,NA,1691,225,NA,1465,NA,1747,338,NA,5,97
44257215,"3-(4-Methoxyphenyl)-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",430.4,C22H22O9,"InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17?,19-,20-,21?,22+/m0/s1",COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O,MGJLSBDCWOSMHL-YSZROVPYSA-N,5,1,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
44257400,Dihydroamorphigenin,412.4,C23H24O7,"InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,11,16,20-21,24H,7,9-10H2,1-3H3",CC(CO)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC,UXVPFQNHKHDTRK-UHFFFAOYSA-N,4,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
44257517,CID 44257517,354.4,C21H22O5,"InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3",CC1(C=CC2=C(O1)C=C3C(=C2OC)CC(CO3)C4=C(C=C(C=C4)O)O)C,FLKVRTIAGSMQLN-UHFFFAOYSA-N,5,3.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
44257528,Coumestrin,430.4,C21H18O10,"InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14?,16-,17+,18?,21-/m1/s1",C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O,JSKGNHCHUPJTOQ-YJTIBDQXSA-N,4,1,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,2,2
44257531,Puerarol,404.5,C25H24O5,"InChI=1S/C25H24O5/c1-14(2)5-4-6-15(3)7-8-16-11-19-22(13-20(16)27)30-25(28)23-18-10-9-17(26)12-21(18)29-24(19)23/h5,7,9-13,26-27H,4,6,8H2,1-3H3/b15-7+",CC(=CCC/C(=C/CC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)/C)C,CGMGCGYLRFAMQF-VIZOYTHASA-N,3,6.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44257558,(S)-4'-Hydroxy-4-methoxydalbergione,270.28,C16H14O4,"InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m0/s1",COC1=CC(=O)C(=CC1=O)[C@@H](C=C)C2=CC=C(C=C2)O,DLCVFIMWFKVRTM-LBPRGKRZSA-N,5,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
44257564,Calophyllic acid,420.5,C25H24O6,"InChI=1S/C25H24O6/c1-13-14(2)30-23-16-10-11-25(3,4)31-24(16)19(22(29)20(23)21(13)28)17(12-18(26)27)15-8-6-5-7-9-15/h5-14,29H,1-4H3,(H,26,27)/b17-12-",CC1C(OC2=C3C=CC(OC3=C(C(=C2C1=O)O)/C(=C\\C(=O)O)/C4=CC=CC=C4)(C)C)C,SSJOJPHKKKSPGS-ATVHPVEESA-N,5,5.3,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
44257638,cis-Tephrostachin,366.4,C22H22O5,"InChI=1S/C22H22O5/c1-22(2,24)11-10-15-18(25-3)13-19(26-4)20-16(23)12-17(27-21(15)20)14-8-6-5-7-9-14/h5-13,24H,1-4H3/b11-10-",CC(C)(/C=C\\C1=C2C(=C(C=C1OC)OC)C(=O)C=C(O2)C3=CC=CC=C3)O,CYPXFTCVCNFZNY-KHPPLWFESA-N,3,3.5,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
44257663,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1",C1[C@@H]([C@@H](C([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MMDUKUSNQNWVET-ICQLDYLPSA-N,5,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
44257925,Carlinoside,580.5,C26H28O15,"InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1",C1[C@@H]([C@@H](C([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O,XBGYTZHKGMCEGE-ICQLDYLPSA-N,5,-2.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
44257945,Derhamnosylmaysin,430.4,C21H18O10,"InChI=1S/C21H18O10/c1-7-17(26)19(28)20(29)21(30-7)16-12(25)6-14-15(18(16)27)11(24)5-13(31-14)8-2-3-9(22)10(23)4-8/h2-7,19-23,25,27-29H,1H3/t7?,19-,20?,21+/m0/s1",CC1C(=O)[C@@H](C([C@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O,WDPQNSQNFBXQCI-KTMDGTSKSA-N,4,0.8,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
44257949,CID 44257949,576.5,C27H28O14,"InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8?,9?,19-,22-,23-,24?,25+,26?,27-/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@H](C(=O)C(O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O,GKLSYIMLZDYQBJ-WUTVGRBJSA-N,5,-0.3,3,1,NA,1,NA,3,NA,NA,243,81,NA,81,NA,243,NA,NA,4,8
44258170,Chrysoeriol 8-C-glucoside,462.4,C22H22O11,"InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15?,18-,19+,20?,22+/m1/s1",COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O,YXHFXGHAELQJGK-OEMYLOCWSA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44258315,Molludistin,416.4,C21H20O9,"InChI=1S/C21H20O9/c1-28-15-7-12(24)16-11(23)6-14(9-2-4-10(22)5-3-9)30-20(16)17(15)21-19(27)18(26)13(25)8-29-21/h2-7,13,18-19,21-22,24-27H,8H2,1H3/t13-,18-,19?,21-/m0/s1",COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=C(C=C3)O)[C@H]4C([C@H]([C@H](CO4)O)O)O,SENMWXPDXHHPBM-MUUDIHSKSA-N,4,0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
44258368,"6-beta-D-Glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone",462.4,C22H22O11,"InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15?,18-,20+,21?,22+/m1/s1",COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O,DLVLXOYLQKCAME-NOYZTADKSA-N,5,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
44258702,Transilitin,316.26,C16H12O7,"InChI=1S/C16H12O7/c1-22-16-12(20)8-3-5-10(18)13(21)15(8)23-14(16)7-2-4-9(17)11(19)6-7/h2-6,17-19,21H,1H3",COC1=C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O,WGIWCQHSJILTOY-UHFFFAOYSA-N,7,1.9,2,NA,NA,1,NA,3,NA,NA,182,NA,NA,91,NA,273,NA,NA,3,6
44258824,"3-[(2S,5S)-4,5-Dihydroxy-3-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one",756.7,C33H40O20,"InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(48-10)47-9-17-21(40)25(44)30(53-32-27(46)24(43)20(39)16(8-34)50-32)33(51-17)52-29-22(41)18-14(37)6-13(36)7-15(18)49-28(29)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10?,16?,17?,19-,20-,21+,23-,24?,25?,26?,27+,30?,31+,32-,33-/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O[C@H]6[C@@H](C([C@H](C(O6)CO)O)O)O)O)O)O)O)O,VNLOLXSJMINBIS-ZHQWLJATSA-N,4,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44258935,"5-Hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one",578.5,C27H30O14,"InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9?,10?,17-,18-,20-,21?,22?,23-,26-,27-/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O,PUPKKEQDLNREIM-YMCFDUETSA-N,5,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
44259193,"[(2R,3S,6S)-6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",610.5,C30H26O14,"InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26?,27?,30+/m1/s1",C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H](C(C([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O,NBAZENYUDPJQIH-JUTLVVRMSA-N,4,2.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
44259219,"(2S,3S,6S)-6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",478.4,C21H18O13,"InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14?,15-,16?,19-,21+/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O,DUBCCGAQYVUYEU-ROQVLGAUSA-N,5,0.6,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
44259334,Isorhamnetin 3-glucosyl-(1->6)-galactoside,640.5,C28H32O17,"InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(20(35)17-12(32)5-10(30)6-14(17)42-25)45-28-24(39)22(37)19(34)16(44-28)8-41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3",COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O,GPZLFWVUSQREQH-UHFFFAOYSA-N,3,-1.5,3,NA,NA,1,NA,2,NA,NA,211,NA,NA,70,NA,141,NA,NA,3,6
44260118,"30-Hydroxy-11,30-dioxoolean-12-en-3beta-yl 2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosiduronic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27?,28?,29?,30?,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6C([C@H]([C@@H](C(O6)C(=O)O)O)O)O[C@H]7C([C@H]([C@@H](C(O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-LNCWNFMDSA-N,10,3.7,6,3,NA,5,NA,11,1,NA,329,164,NA,274,NA,603,55,NA,5,26
44262045,NeuAcalpha2-8NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/18:0),1472.7,C70H125N3O29,"InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/b33-31+/t44-,45+,46?,47?,48+,49?,50+,51?,53+,54+,55+,56-,57+,58+,59?,60",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@H]([C@@H](C(O1)CO)O[C@H]2C([C@H]([C@H](C(O2)CO)O)O[C@@]3(CC([C@H](C(O3)[C@@H]([C@@H](CO)O[C@@]4(CC([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,CSXAHYACQIWDLT-IHGJDHKPSA-N,3,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44263352,"3-Epi-5,6-trans-25-Hydroxyvitamin D3",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23-,24-,25+,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C/C=C/3\\C[C@@H](CCC3=C)O)C,JWUBBDSIWDLEOM-BQDJEZORSA-N,4,6.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
44263835,Nitrocellulose,999.4,C18H21N11O38,"InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],FJWGYAHXMCUOOM-QHOUIDNNSA-N,12,3.1,21,4,NA,2,NA,7,NA,NA,1046,199,NA,100,NA,349,NA,NA,4,34
44263853,Cellulose triacetate,966.8,C40H54O27,"InChI=1S/C40H54O27/c1-15(41)52-12-26-29(55-18(4)44)32(56-19(5)45)36(60-23(9)49)39(64-26)67-31-28(14-54-17(3)43)65-40(37(61-24(10)50)34(31)58-21(7)47)66-30-27(13-53-16(2)42)63-38(62-25(11)51)35(59-22(8)48)33(30)57-20(6)46/h26-40H,12-14H2,1-11H3/t26-,27-,28-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,NNLVGZFZQQXQNW-ADJNRHBOSA-N,6,-1.1,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
44263857,Methylcellulose,658.7,C29H54O16,"InChI=1S/C29H54O16/c1-30-12-15-18(33-4)21(34-5)25(38-9)28(42-15)45-20-17(14-32-3)43-29(26(39-10)23(20)36-7)44-19-16(13-31-2)41-27(40-11)24(37-8)22(19)35-6/h15-29H,12-14H2,1-11H3/t15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1",COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC)OC)OC)COC)COC)OC)OC)OC,LNAZSHAWQACDHT-XIYTZBAFSA-N,7,-1.5,5,NA,1,6,NA,4,1,NA,257,NA,51,309,NA,206,51,NA,5,17
44264212,alpha-Bungarotoxin,895.1,C50H70O14,"InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1",C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@@H](O2)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C,LYTCVQQGCSNFJU-LKGYBJPKSA-N,8,3.7,94,14,1,22,NA,40,2,6,5059,753,54,1184,NA,2153,108,323,7,179
44264589,"(5R,9R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10?,11?,12?,13-,14?,15-/m1/s1",C[C@@H]1CCC2[C@H](C(O[C@H]3[C@@]24C1CCC(O3)(OO4)C)O)C,BJDCWCLMFKKGEE-BEGURQKRSA-N,7,2.5,4,NA,2,1,NA,6,NA,NA,219,NA,110,55,NA,329,NA,NA,4,13
44264812,(S)-2-{(R)-2-[2-({1-[2-(2-Amino-5-guanidino-pentanoylamino)-5-guanidino-pentanoyl]-pyrrolidine-2-carbonyl}-amino)-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid,817,C38H64N12O8,"InChI=1S/C38H64N12O8/c1-5-22(4)30(34(55)48-28(36(57)58)19-21(2)3)49-32(53)27(20-23-12-14-24(51)15-13-23)47-33(54)29-11-8-18-50(29)35(56)26(10-7-17-45-38(42)43)46-31(52)25(39)9-6-16-44-37(40)41/h12-15,21-22,25-30,51H,5-11,16-20,39H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45)/t22?,25?,26?,27?,28-,29?,30+/m0/s1",CCC(C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N,DQDBCHHEIKQPJD-IBSPKFMXSA-N,1,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
44265590,"(S)-5-Guanidino-2-[(1,2,3,4-tetrahydro-naphthalen-2-ylmethyl)-amino]-pentanoic acid amide",317.4,C17H27N5O,"InChI=1S/C17H27N5O/c18-16(23)15(6-3-9-21-17(19)20)22-11-12-7-8-13-4-1-2-5-14(13)10-12/h1-2,4-5,12,15,22H,3,6-11H2,(H2,18,23)(H4,19,20,21)/t12?,15-/m0/s1",C1CC2=CC=CC=C2CC1CN[C@@H](CCCN=C(N)N)C(=O)N,WXNIDMDUUHBNTE-CVRLYYSRSA-N,3,0.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
44266061,"Methyl (10S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28?,37-,38?,39?,42-,43+,44?,45-,46-/m0/s1",CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)(C([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-VCNVWOPNSA-N,0,2.8,3,3,NA,NA,NA,2,NA,NA,182,182,NA,NA,NA,121,NA,NA,3,8
44266707,5-trans U-46619,350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16?,17-,18-,19+,20?/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H](C2CC1OC2)C/C=C/CCCC(=O)O)O,LQANGKSBLPMBTJ-YTQMDITASA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
44269058,"1-(3-Dimethylamino-propyl)-3-ethyl-1-((6aR,9R,10aR)-7-methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carbonyl)-urea",425.6,C24H35N5O2,"InChI=1S/C24H35N5O2/c1-5-25-24(31)29(11-7-10-27(2)3)23(30)17-12-19-18-8-6-9-20-22(18)16(14-26-20)13-21(19)28(4)15-17/h6,8-9,14,17,19,21,26H,5,7,10-13,15H2,1-4H3,(H,25,31)/t17-,19-,21-/m1/s1",CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C,XEMCUJCVRDSIHH-YFVAEKQCSA-N,6,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
44269211,"[(2R,4S,5R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",335.23,C11H16N2O8P,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8?,9+,11-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@H](C([C@H](O2)COP(=O)(O)O)O)O)C(=O)N,DAYLJWODMCOQEW-IPILIZDMSA-O,1,-3.4,17,3,3,5,NA,64,NA,NA,1059,187,187,312,NA,3988,NA,NA,5,92
44272237,Chembl18329,577.7,C32H43N5O5,"InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20?,22?,24?,25-,26?,31+,32-/m0/s1",CC(C)C[C@H]1C(=O)N2CCCC2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O,PBUNVLRHZGSROC-ACVFXLHMSA-N,2,3.1,3,1,NA,9,NA,3,1,NA,216,72,NA,647,NA,216,72,NA,5,17
44272658,"trans-Azetidine-2,3-dicarboxylic acid",145.11,C5H7NO4,"InChI=1S/C5H7NO4/c7-4(8)2-1-6-3(2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3-/m1/s1",C1[C@H]([C@@H](N1)C(=O)O)C(=O)O,BLLPFMQOLSYTBX-PWNYCUMCSA-N,3,-3.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
44273719,alpha-Melanocyte-stimulating hormone,1664.9,C77H109N21O19S,"InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,",CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CO)NC(=O)C,WHNFPRLDDSXQCL-UAZQEYIDSA-N,4,-4.7,14,4,3,3,NA,19,NA,NA,730,209,156,156,NA,991,NA,NA,5,43
44273839,Dimethyl ester,500.5,C26H32N2O8,"InChI=1S/C26H32N2O8/c1-19(29)35-23-11-7-5-9-21(23)15-27(17-25(31)33-3)13-14-28(18-26(32)34-4)16-22-10-6-8-12-24(22)36-20(2)30/h5-12H,13-18H2,1-4H3",CC(=O)OC1=CC=CC=C1CN(CCN(CC2=CC=CC=C2OC(=O)C)CC(=O)OC)CC(=O)OC,OJURWUUOVGOHJZ-UHFFFAOYSA-N,2,2.6,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
44277532,Bryostatins,905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37?,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2CC(OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-YCVQJEHTSA-N,9,4,18,2,NA,1,NA,2,NA,NA,1133,126,NA,63,NA,126,NA,NA,4,23
44279790,4-Amino-5-chloro-N-[(3R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide,465.9,C23H29ClFN3O4,"InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20?,22-/m1/s1",CO[C@@H]1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,DCSUBABJRXZOMT-LWMIZPGFSA-N,11,3.4,2,1,NA,21,3,NA,6,1,108,54,NA,1139,163,NA,325,54,6,34
44281634,Paopa,254.29,C11H18N4O3,"InChI=1S/C11H18N4O3/c12-9(16)6-15-5-3-8(11(15)18)14-10(17)7-2-1-4-13-7/h7-8,13H,1-6H2,(H2,12,16)(H,14,17)/t7-,8+/m0/s1",C1C[C@H](NC1)C(=O)N[C@@H]2CCN(C2=O)CC(=O)N,QXHVGEXNEZRSGG-JGVFFNPUSA-N,6,-1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
44284481,Endothelin,2491.9,C109H159N25O32S5,InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)14,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H]4CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H]5CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N,ZUBDGKVDJUIMQQ-UBFCDGJISA-N,8,-3.7,100,24,2,14,NA,55,3,2,4065,976,81,569,NA,2236,122,81,7,200
44284989,"3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid",655.7,C33H45N5O9,"InChI=1S/C33H45N5O9/c1-18(2)15-25(37-31(44)27(19(3)4)38-29(42)23(34)13-14-26(39)40)30(43)36-24(16-20-9-6-5-7-10-20)28(41)32(45)35-22-12-8-11-21(17-22)33(46)47/h5-12,17-19,23-25,27-28,41H,13-16,34H2,1-4H3,(H,35,45)(H,36,43)(H,37,44)(H,38,42)(H,39,40)(H,46,47)/t23-,24-,25-,27-,28+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC=CC(=C2)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N,JKKZAZQQAOJXQC-WZFFGLSISA-N,3,-0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44285264,H-D-Cys(1)-D-Tyr-Ile-D-Gln-Asn-Cys(1)-D-Pro-Arg-Gly-NH2,1050.2,C43H67N15O12S2,"InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24+,25-,26+,27+,28-,29-,30+,34-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,OXDZADMCOWPSOC-QHNVOMRFSA-N,5,-5.1,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
44288218,"(4Ar)-7-(methylsulfanylmethyl)-5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline",279.4,C15H25N3S,"InChI=1S/C15H25N3S/c1-3-4-18-9-11(10-19-2)5-12-6-14-13(7-15(12)18)8-16-17-14/h8,11-12,15H,3-7,9-10H2,1-2H3,(H,16,17)/t11?,12?,15-/m1/s1",CCCN1CC(CC2[C@H]1CC3=C(C2)NN=C3)CSC,ASXNINCAPWBRJS-KOHJWAIASA-N,5,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
44291156,Somatostatin-14,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O,NHXLMOGPVYXJNR-FMGBKAQLSA-N,6,-3.1,388,152,101,108,1,143,36,5,14557,5703,3789,4052,38,5365,1351,188,8,934
44295963,"(3S,8R)-8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester",273.37,C17H23NO2,"InChI=1S/C17H23NO2/c1-11-4-6-12(7-5-11)14-10-13-8-9-15(18(13)2)16(14)17(19)20-3/h4-7,13-16H,8-10H2,1-3H3/t13-,14-,15?,16?/m1/s1",CC1=CC=C(C=C1)[C@H]2C[C@H]3CCC(C2C(=O)OC)N3C,MMKZDDDDODERSJ-WXLSXGNJSA-N,3,3,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,2,3
44296776,"(1R,2R,3R,5Z)-5-[(2E)-2-[(3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24?,25+,26-,27-,28-,30-/m1/s1",C[C@H](CCCC(C)(C)O)C1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-GHKGRTPMSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
44297210,Flavopyridol,401.8,C21H20ClNO5,"InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17?/m0/s1",CN1CC[C@@H](C(C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O,BIIVYFLTOXDAOV-WHUIICBVSA-N,9,3.3,8,NA,NA,7,NA,10,1,NA,466,NA,NA,408,NA,583,58,NA,4,26
44297321,Nor-cocaine,289.33,C16H19NO4,"InChI=1S/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11?,12?,13-,14+/m0/s1",COC(=O)[C@H]1[C@H](CC2CCC1N2)OC(=O)C3=CC=CC=C3,AYDBLCSLKNTEJL-CLRIEMFWSA-N,6,1.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,1,1
44297456,"N-[(2S,3S,4R)-3,4-Dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide",858.3,C50H99NO9,"InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44?,46-,47?,48?,49?,50?/m0/s1",CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1C(C(C(C(O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,VQFKFAKEUMHBLV-MGSIYYPRSA-N,4,16,NA,NA,1,NA,NA,3,1,NA,NA,NA,56,NA,NA,168,56,NA,3,5
44298078,"(7R)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13+/t14-,18?/m1/s1",CC(C)(C(=O)O)O/N=C(\\C1=CSC(=N1)N)/C(=O)N[C@H]2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-NHXGUPAESA-O,4,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
44299148,Indolocarbazole nitrogen derivative,466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1",C[C@@]12[C@@H]([C@@H](CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-ZGQXJOJZSA-N,9,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
44299404,Dpdpe,645.8,C30H39N5O7S2,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21+,23-,24-/m0/s1",CC1([C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C,MCMMCRYPQBNCPH-DVKRWUGUSA-N,10,-0.6,1,1,NA,1,NA,1,NA,NA,62,62,NA,62,NA,62,NA,NA,4,4
44302812,"(3R,4R,4As,8aR)-4-[(E)-2-((2S,6S)-1,6-Dimethyl-piperidin-2-yl)-vinyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one",345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17-,18-,19+,20?,21?/m0/s1",C[C@H]1CCC[C@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3CC4C2[C@H](OC4=O)C,FMPNFDSPHNUFOS-FIUWNGRQSA-N,2,5,5,NA,NA,NA,NA,1,1,NA,371,NA,NA,NA,NA,74,74,NA,3,7
44303714,"7-(1-Hydroxy-2-aminoethyl)-3,4-dihydro-5-hydroxy-2H-1,4-benzothiazine-3-carboxylic acid",270.31,C11H14N2O4S,"InChI=1S/C11H14N2O4S/c12-3-8(15)5-1-7(14)10-9(2-5)18-4-6(13-10)11(16)17/h1-2,6,8,13-15H,3-4,12H2,(H,16,17)",C1C(NC2=C(C=C(C=C2S1)C(CN)O)O)C(=O)O,NNEDMDQIBPTJRS-UHFFFAOYSA-N,2,-2.6,1,NA,NA,2,NA,1,NA,NA,96,NA,NA,191,NA,96,NA,NA,3,4
44306490,Acetogenin,606.9,C37H66O6,"InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1",CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O,URLVCROWVOSNPT-XOTOMLERSA-N,6,11.2,NA,2,NA,1,NA,4,7,NA,NA,136,NA,68,NA,272,477,NA,4,14
44308073,"3b,17b-Dihydroxyetiocholane",292.5,C19H32O2,"InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17?,18-,19-/m0/s1",C[C@]12CCC(CC1CCC3C2CC[C@]4(C3CCC4O)C)O,CBMYJHIOYJEBSB-ZGLQAYRUSA-N,6,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
44309215,Ctap,1104.3,C51H69N13O11S2,"InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33+,35+,36+,37+,38+,39+,40+,41-/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,OFMQLVRLOGHAJI-RWMSPKCPSA-N,5,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
44310972,"(3,3-Diphenyl-propyl)-(2-phenyl-quinazolin-4-yl)-amine",415.5,C29H25N3,"InChI=1S/C29H25N3/c1-4-12-22(13-5-1)25(23-14-6-2-7-15-23)20-21-30-29-26-18-10-11-19-27(26)31-28(32-29)24-16-8-3-9-17-24/h1-19,25H,20-21H2,(H,30,31,32)",C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCCC(C4=CC=CC=C4)C5=CC=CC=C5,HQPGYRVHOIKOIE-UHFFFAOYSA-N,5,7.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
44310979,"(2,2-Diphenyl-ethyl)-(2-phenyl-quinazolin-4-yl)-amine",401.5,C28H23N3,"InChI=1S/C28H23N3/c1-4-12-21(13-5-1)25(22-14-6-2-7-15-22)20-29-28-24-18-10-11-19-26(24)30-27(31-28)23-16-8-3-9-17-23/h1-19,25H,20H2,(H,29,30,31)",C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=N2)NCC(C4=CC=CC=C4)C5=CC=CC=C5,YTQAYZOZKKCSRC-UHFFFAOYSA-N,5,7.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
44311013,7-[6-(3-Hydroxy-oct-1-enyl)-2-oxa-bicyclo[2.2.1]hept-5-yl]-hept-5-enoic acid,350.5,C21H34O4,"InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19?,20-/m1/s1",CCCCC[C@@H](/C=C/C1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)CO2)O,LQANGKSBLPMBTJ-YDMCPATHSA-N,2,3.9,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
44311916,Chembl405598,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29?,34?,36-,37-,38-,39+,40?,41+,42-/m1/s1",CC([C@@H]1C(=O)N[C@@H](CSSCC(C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)N[C@@H](CO)C(C)O)O,DEQANNDTNATYII-LIXSYSMXSA-N,6,1,8,2,NA,5,NA,6,2,NA,347,87,NA,217,NA,260,87,NA,5,23
44316520,D-Phe-Cys-Tyr-D-Trp-Orn-Thr-Pen-Thr-NH2(CTOP),1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27-,33-,35+,36+,37-,38+,39+,40-,41+/m1/s1",C[C@H]([C@@H]1C(=O)N[C@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,PZWWYAHWHHNCHO-JGPYJKKXSA-N,2,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
44317747,"(10R,13S,17S)-17-Hydroxy-13-methyl-10-[(4-methylphenyl)methyl]-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one",414.6,C29H34O2,"InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24?,25?,27-,28+,29-/m0/s1",CC#C[C@@]1(CCC2[C@@]1(CC=C3C2CCC4=CC(=O)CC[C@@]43CC5=CC=C(C=C5)C)C)O,NSUUUQRFPXZFLI-HGIGOATPSA-N,8,4.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
44322229,3alpha-Hydroxy-5beta-pregnane-20-one sulfate,398.6,C21H34O5S,"InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C,MENQCIVHHONJLU-YZRLXODZSA-N,7,4.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
44323216,(RA)/17-(allylamino)-17-demethoxygeldanamycin,364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15+/m0/s1",C[C@H]1C[C@@H]2[C@@H](O2)/C=C\\C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-NBGSIZAISA-N,5,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
44323278,Madindoline A,369.5,C22H27NO4,"InChI=1S/C22H27NO4/c1-4-5-8-15-14(2)18(24)21(3,19(15)25)13-23-17-10-7-6-9-16(17)22(26)11-12-27-20(22)23/h6-7,9-10,20,26H,4-5,8,11-13H2,1-3H3/t20?,21-,22+/m0/s1",CCCCC1=C(C(=O)[C@](C1=O)(C)CN2C3[C@@](CCO3)(C4=CC=CC=C42)O)C,XPVQXXLKOCZMGG-JTGIGXABSA-N,5,3.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
44326078,Pleiocarpine,396.5,C23H28N2O4,"InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21?,22+,23?/m0/s1",COC(=O)[C@@H]1CC23CCCN4[C@@H]2[C@@]5(C1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4,SQVLFJQJOPEBAA-AUEHJUDRSA-N,3,2.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
44327552,Homoepibatidine,222.71,C12H15ClN2,"InChI=1S/C12H15ClN2/c13-12-5-4-8(7-14-12)10-6-9-2-1-3-11(10)15-9/h4-5,7,9-11,15H,1-3,6H2",C1CC2CC(C(C1)N2)C3=CN=C(C=C3)Cl,GDSORCYTZJIZHU-UHFFFAOYSA-N,8,2.5,1,2,NA,NA,NA,2,NA,NA,90,179,NA,NA,NA,179,NA,NA,3,5
44329583,Heneca,388.4,C18H24N6O4,"InChI=1S/C18H24N6O4/c1-3-5-6-7-8-10-22-15(19)11-16(23-10)24(9-21-11)18-13(26)12(25)14(28-18)17(27)20-4-2/h9,12-14,18,25-26H,3-6H2,1-2H3,(H,20,27)(H2,19,22,23)/t12-,13?,14+,18-/m1/s1",CCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3C([C@H]([C@H](O3)C(=O)NCC)O)O)N,FDEACFAXFCKCHZ-FEWYLQRLSA-N,1,0.8,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,NA,NA,NA,2,2
44331310,"(R)-3-Allyl-6-chloro-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepinium",329.8,C19H20ClNO2,"InChI=1S/C19H20ClNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2/t16-/m1/s1",C=CCN1CCC2=C(C(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)O)Cl,HJWHHQIVUHOBQN-MRXNPFEDSA-N,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44335616,"[(1S,7S,8S,8Ar)-8-[2-[(2R,4R)-4-hydroxy-6-oxo-tetrahydropyran-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22?/m0/s1",CC[C@H](C)C(=O)O[C@H]1CCC=C2C1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O,AJLFOPYRIVGYMJ-DRHLORRRSA-N,5,3.9,4,NA,1,1,NA,2,NA,NA,263,NA,66,66,NA,132,NA,NA,4,8
44339430,Galactocerebroside,505.6,C25H47NO9,"InChI=1S/C25H47NO9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29)18(16-27)26-25(33)35-24-23(32)22(31)21(30)20(17-28)34-24/h14-15,18-24,27-32H,2-13,16-17H2,1H3,(H,26,33)/b15-14-/t18?,19?,20-,21+,22+,23-,24+/m1/s1",CCCCCCCCCCCCC/C=C\\C(C(CO)NC(=O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O,LEBBDRXHHNYZIA-LDUWYPJVSA-N,5,3.8,7,2,NA,2,NA,13,NA,NA,423,121,NA,121,NA,786,NA,NA,4,24
44345559,"2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,33S,35S,36S)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13?,30-14?,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48?/m0/s1",C=CC[N@@+]12CC[C@@]34[C@@H]1C[C@@H](C(=CCO)C2)/C/5=C/N6[C@H]7/C(=C\\N([C@@H]53)C8=CC=CC=C48)/[C@H]9C[C@H]1[C@@]7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16,MUQUYTSLDVKIOF-TZZMYATPSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
44349539,Unii-qvm5N55huk,546.6,C28H38N2O9,"InChI=1S/C28H38N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,32-33H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8+,17-12+/t14-,16+,21+,22+,23-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=O)C(=C2O)C1)/C)OC)OC(=O)N)\\C)C)O)OC,AFFSZNHAULCEKY-LVBRMASUSA-N,5,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44351041,Neuropeptide Y(NPY),4255,C190H286N54O58,InChI=1S/C190H286N54O58/c1-16-94(9)149(179(294)233-128(81-141(194)254)168(283)225-123(74-93(7)8)171(286)239-150(95(10)17-2)180(295)240-151(100(15)247)181(296)221-116(32-23-67-208-190(202)203)155(270)220-118(57-60-140(193)253)160(275)218-115(31-22-66-207-189(200)201)158(273)235-133(186(301)302)79-105-45-55-111(252)56-46-105)238-172(287)126(78-104-43-53-110(251)54-44-104)228-167(282)127(80-106-86-204-90-210-106)229-157(272)114(30-21-65-206-188(198)199)219-164(279)122(73-92(5)6)223-154(269)97(12)212-173(288)13,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@,BPGXUIVWLQTVLZ-OFGSCBOVSA-N,7,-16.4,1,1,1,NA,NA,NA,NA,NA,76,76,76,NA,NA,NA,NA,NA,3,3
44353592,Bz-ATP,687.4,C23H24N5O14P3,"InChI=1S/C23H24N5O14P3/c24-20-17-21(26-11-25-20)28(12-27-17)22-19(40-23(30)15-8-6-14(7-9-15)13-4-2-1-3-5-13)18(29)16(39-22)10-38-44(34,35)42-45(36,37)41-43(31,32)33/h1-9,11-12,16,18-19,22,29H,10H2,(H,34,35)(H,36,37)(H2,24,25,26)(H2,31,32,33)/t16-,18-,19-,22-/m1/s1",C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O[C@@H]3[C@@H]([C@H](O[C@H]3N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,MUYAADFIZYSSNL-WGQQHEPDSA-N,5,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
44354620,Nocodozole,315.3,C15H13N3O3S,"InChI=1S/C15H13N3O3S/c1-18-11-8-9(13(19)12-4-3-7-22-12)5-6-10(11)16-14(18)17-15(20)21-2/h3-8H,1-2H3,(H,16,17,20)",CN1C2=C(C=CC(=C2)C(=O)C3=CC=CS3)N=C1NC(=O)OC,OYPGBNBYUKKJPZ-UHFFFAOYSA-N,4,2.7,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
44358210,Pachyaximine A,359.6,C24H41NO,"InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)N(C)C,ZTNBSFMIFOLVCM-MCTVSQGJSA-N,6,5.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
44358757,CID 44358757,247.25,C13H13NO4,"InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11-/t9?,13-/m0/s1",CCOC(=O)[C@]12CC1/C(=N\\O)/C3=CC=CC=C3O2,FXCTZFMSAHZQTR-ZBUQWEBQSA-N,5,1.9,4,1,NA,1,2,5,2,NA,301,75,NA,75,150,376,150,NA,6,15
44358908,N-Chloromethyl-brucine,443.9,C24H28ClN2O4,"InChI=1S/C24H28ClN2O4/c1-29-17-8-15-16(9-18(17)30-2)26-21(28)10-19-22-14-7-20-24(15,23(22)26)4-5-27(20,12-25)11-13(14)3-6-31-19/h3,8-9,14,19-20,22-23H,4-7,10-12H2,1-2H3/q+1/t14-,19-,20-,22-,23-,24+,27?/m0/s1",COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)CCl)OC,GCEPQLWZBVGLQN-CQIPDZJVSA-N,7,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44359514,Chembl140939,310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12?,13-,17-,20?/m1/s1",CC[C@@H]1CC2C[C@H]3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC,HSIBGVUMFOSJPD-XTKBRTNLSA-N,10,3.9,2,NA,1,1,NA,8,2,NA,130,NA,65,65,NA,520,130,NA,5,14
44359653,Pglu-Ala-Asp-Pro-Asn-Lys-Phe-Tyr-Gly-Leu-Met-NH2,1265.4,C58H84N14O16S,"InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)/t32-,36-,37-,38?,39-,40-,41-,42-,43-,",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)C4CCC(=O)N4,SHSUJLMLURFKID-CURCQMQKSA-N,2,-4.2,1,NA,NA,NA,NA,1,NA,NA,72,NA,NA,NA,NA,72,NA,NA,2,2
44359721,"(10R,13S)-17-(2-Hydroxy-acetyl)-10,13-dimethyl-1,6,7,8,9,10,12,13,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene-3,11-dione",344.4,C21H28O4,"InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14?,15?,16?,19?,20-,21-/m0/s1",C[C@]12CCC(=O)C=C1CCC3C2C(=O)C[C@]4(C3CCC4C(=O)CO)C,FUFLCEKSBBHCMO-HIELHKNHSA-N,5,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
44363178,"[(1S,4S,5R,6S,8S,13S,16S)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate",449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16?,17+,18?,19+,20?,21+,22?,23+,24+,25-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-SRMUXAQSSA-N,5,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
44368687,Neosolaniol 100 microg/mL in Acetonitrile,382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19?/m0/s1",CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-VUQKWCSOSA-N,4,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
44372211,5-Methoxykynuramine,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-14-7-2-3-9(12)8(6-7)10(13)4-5-11/h2-3,6H,4-5,11-12H2,1H3",COC1=CC(=C(C=C1)N)C(=O)CCN,DFZXDYZPSYJYBU-UHFFFAOYSA-N,5,0.8,2,NA,NA,NA,NA,3,NA,NA,159,NA,NA,NA,NA,239,NA,NA,2,5
44376314,Maxikdiol,304.5,C20H32O2,"InChI=1S/C20H32O2/c1-6-18(4)11-8-15-14(13-18)7-12-20(22)17(2,3)10-9-16(21)19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15?,16-,18-,19-,20+/m0/s1",C[C@@]1(CCC2C(=C1)CC[C@@]3([C@@]2([C@H](CCC3(C)C)O)C)O)C=C,MCDCRJGLZBKTID-NPGYXOSGSA-N,6,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44377662,SRIF-D-Trp8,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",C[C@H]([C@H]1C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)C(C)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)O,NHXLMOGPVYXJNR-HVEUVEBASA-N,6,-3.1,385,152,101,108,1,143,36,5,14456,5707,3792,4055,38,5369,1352,188,8,931
44380929,z-1-Azabicyclo[2.2.2]oct-3-yl alpha-hydroxy-alpha-(1-iodo-1-propen-3-yl)-alpha-phenylacetate,427.3,C18H22INO3,"InChI=1S/C18H22INO3/c19-10-4-9-18(22,15-5-2-1-3-6-15)17(21)23-16-13-20-11-7-14(16)8-12-20/h1-6,10,14,16,22H,7-9,11-13H2/b10-4-",C1CN2CCC1C(C2)OC(=O)C(C/C=C\\I)(C3=CC=CC=C3)O,MMUQVFDMUDOFSH-WMZJFQQLSA-N,1,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44381972,trans-(+/-)-ACP,173.17,C7H11NO4,"InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4?,7-/m0/s1",C1C[C@](CC1C(=O)O)(C(=O)O)N,YFYNOWXBIBKGHB-DRGSQQHPSA-N,5,-3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
44384716,In-25-yl acetate,785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-",CC1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C,NZCRJKRKKOLAOJ-XWSQLESMSA-N,10,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
44385784,"4-[[(1R)-2-[[(2R)-3-(1H-Indol-3-yl)-2-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid",616.7,C35H44N4O6,"InChI=1S/C35H44N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,20,24,27-28,36H,14-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t24?,27-,28?,34?,35+/m0/s1",CC1(C2CCC1(C(C2)OC(=O)N[C@](C)(CC3=CNC4=CC=CC=C43)C(=O)NC[C@@H](C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C,NNTPEWZUKRSTMM-CFHPNWNBSA-N,4,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
44386062,Chembl440072,1389.6,C63H88N16O16S2,"InChI=1S/C63H88N16O16S2/c1-34(66)53(84)69-30-51(83)70-48-32-96-97-33-49(63(94)95)78-60(91)47(31-80)77-62(93)52(35(2)81)79-55(86)42(22-12-14-24-65)71-58(89)45(27-38-29-68-40-20-10-9-19-39(38)40)75-57(88)44(26-37-17-7-4-8-18-37)73-56(87)43(25-36-15-5-3-6-16-36)74-59(90)46(28-50(67)82)76-54(85)41(72-61(48)92)21-11-13-23-64/h3-10,15-20,29,34-35,41-49,52,68,80-81H,11-14,21-28,30-33,64-66H2,1-2H3,(H2,67,82)(H,69,84)(H,70,83)(H,71,89)(H,72,92)(H,73,87)(H,74,90)(H,75,88)(H,76,85)(H,77,93)(H,78,91)(H,79,86)(H,94,95)",C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)O,VVEJUSYNERNRME-XGFVQVCISA-N,5,-4.1,NA,NA,1,1,NA,NA,NA,NA,NA,NA,72,72,NA,NA,NA,NA,2,2
44386560,"(9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2R)-2,3-dihydroxy-2-phenylpropanoate",319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12?,13?,14?,15?,17-/m0/s1",CN1C2CC(CC1C3C2O3)OC(=O)[C@](CO)(C4=CC=CC=C4)O,JEJREKXHLFEVHN-VIFSAKLVSA-N,5,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
44391783,Nil6pst6V7,377.5,C21H23N5S,"InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m0/s1",C[C@@H]([C@H](C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=CN=C4)N(C)C,WGVPSTQRQHGEEP-MGPUTAFESA-N,5,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
44393473,Isovoacangine,368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)OC)C(=O)OC,FPUHKQMDWMVBRI-RUGRQLENSA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
44396116,N-(5-Isopropyl-thiazol-2-yl)-isobutyramide,212.31,C10H16N2OS,"InChI=1S/C10H16N2OS/c1-6(2)8-5-11-10(14-8)12-9(13)7(3)4/h5-7H,1-4H3,(H,11,12,13)",CC(C)C1=CN=C(S1)NC(=O)C(C)C,KZZOJMWYRUFPAM-UHFFFAOYSA-N,6,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44398788,Carboxyfluorescein diacetate,531.5,C28H25N3O8,"InChI=1S/C28H25N3O8/c1-14(32)36-18-4-7-22-24(10-18)38-25-11-19(37-15(2)33)5-8-23(25)28(22)21-6-3-16(9-20(21)27(35)39-28)26(34)31-13-17(30)12-29/h3-11,17H,12-13,29-30H2,1-2H3,(H,31,34)",CC(=O)OC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)NCC(CN)N)C(=O)O3)C5=C(O2)C=C(C=C5)OC(=O)C,ABVREYSYKROQFW-UHFFFAOYSA-N,2,1.1,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
44399264,"(2R,3E)-2-Amino-4-(phosphonomethyl)-3-heptenoic acid",237.19,C8H16NO5P,"InChI=1S/C8H16NO5P/c1-2-3-6(5-15(12,13)14)4-7(9)8(10)11/h4,7H,2-3,5,9H2,1H3,(H,10,11)(H2,12,13,14)/b6-4+/t7-/m1/s1",CCC/C(=C\\[C@H](C(=O)O)N)/CP(=O)(O)O,ZEFQYTSQDVUMEU-PTYLAXBQSA-N,7,-3.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
44400604,D-Trp8-SRIF-14,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",C[C@@H](C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCCCN)CC(=O)N)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCCCN)C(C)O)CC6=CC=CC=C6)C(C)O)CO)C(=O)O)N,NHXLMOGPVYXJNR-VOWFNQDTSA-N,2,-3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44402564,Risperidon,412.5,C23H29FN4O2,"InChI=1S/C23H29FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16,22,26H,2-4,7-13H2,1H3",CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4C5=C(C=C(C=C5)F)ON4,WDNMHZRFIIOXOD-UHFFFAOYSA-N,6,2.4,NA,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,2,2
44402569,Gly-Pro-Asp,287.27,C11H17N3O6,"InChI=1S/C11H17N3O6/c12-5-8(15)14-3-1-2-7(14)10(18)13-6(11(19)20)4-9(16)17/h6-7H,1-5,12H2,(H,13,18)(H,16,17)(H,19,20)/t6-,7-/m0/s1",C1C[C@H](N(C1)C(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)O,WDXLKVQATNEAJQ-BQBZGAKWSA-N,4,-4.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
44402625,"(3S,4S,6R)-2-(Hydroxymethyl)-6-sulfanyloxane-3,4,5-triol",196.22,C6H12O5S,"InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2?,3-,4+,5?,6-/m1/s1",C(C1[C@H]([C@@H](C([C@H](O1)S)O)O)O)O,JUSMHIGDXPKSID-OOMLUFPTSA-N,2,-1.6,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,135,NA,NA,2,3
44404987,Orexin-B,2899.3,C123H212N44O35S,InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133,CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)N,OHOWSYIKESXDMN-WMQZXSDYSA-N,7,-12.6,1,NA,NA,5,NA,6,2,NA,70,NA,NA,351,NA,421,140,NA,4,14
44407073,Z-Yvad-cho,584.6,C29H36N4O9,"InChI=1S/C29H36N4O9/c1-17(2)25(28(40)30-18(3)26(38)31-21(15-34)14-24(36)37)33-27(39)23(13-19-9-11-22(35)12-10-19)32-29(41)42-16-20-7-5-4-6-8-20/h4-12,15,17-18,21,23,25,35H,13-14,16H2,1-3H3,(H,30,40)(H,31,38)(H,32,41)(H,33,39)(H,36,37)/t18-,21-,23-,25-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2,NEIVVNHQVHXDKP-RCGJGYDGSA-N,5,1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
44410484,Inoscavin C,420.4,C23H16O8,"InChI=1S/C23H16O8/c1-11(24)20-21-19(31-22(20)13-4-7-16(26)18(28)9-13)10-14(30-23(21)29)5-2-12-3-6-15(25)17(27)8-12/h2-10,25-28H,1H3/b5-2+",CC(=O)C1=C(OC2=C1C(=O)OC(=C2)/C=C/C3=CC(=C(C=C3)O)O)C4=CC(=C(C=C4)O)O,HKRPUELQNBGEIC-GORDUTHDSA-N,6,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44411893,"6-(2''-Fluoroethyl)-2-(4''-dimethylamino)phenylimidazo[1,2-a]pyridine",283.34,C17H18FN3,"InChI=1S/C17H18FN3/c1-20(2)15-6-4-14(5-7-15)16-12-21-11-13(9-10-18)3-8-17(21)19-16/h3-8,11-12H,9-10H2,1-2H3",CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)CCF,UJLJANIZEPZRJW-UHFFFAOYSA-N,5,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44411897,"6-(3''-Fluoropropyl)-2-(4''-dimethylamino)phenylimidazo[1,2-a]pyridine",297.4,C18H20FN3,"InChI=1S/C18H20FN3/c1-21(2)16-8-6-15(7-9-16)17-13-22-12-14(4-3-11-19)5-10-18(22)20-17/h5-10,12-13H,3-4,11H2,1-2H3",CN(C)C1=CC=C(C=C1)C2=CN3C=C(C=CC3=N2)CCCF,WUFMXZZCSBUBIT-UHFFFAOYSA-N,6,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44412186,"(1R)-7-Chloro-15-ethyl-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-3-amine",298.8,C18H19ClN2,"InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11?,12-/m0/s1",CCC1=CC2C[C@H](C1)C3=C(C4=C(C=C(C=C4)Cl)N=C3C2)N,QTPHSDHUHXUYFE-KIYNQFGBSA-N,7,4.1,8,4,NA,NA,NA,3,NA,NA,669,334,NA,NA,NA,251,NA,NA,3,15
44414890,"N-[(E)-[(7As)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]benzamide",445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+/t20?,23-,25?,26?/m1/s1",C=CCN1CCC23[C@H]4/C(=N/NC(=O)C5=CC=CC=C5)/CCC2(C1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-SOJWNWKASA-N,6,3.5,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
44414909,4-Nitro-2-[(phenylacetyl)amino]benzamide,299.28,C15H13N3O4,"InChI=1S/C15H13N3O4/c16-15(20)12-7-6-11(18(21)22)9-13(12)17-14(19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,20)(H,17,19)",C1=CC=C(C=C1)CC(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])C(=O)N,YCAFMCMKNHYQFE-UHFFFAOYSA-N,5,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
44415057,Dactinomycin D,1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36-,37-,42+,43+,44-,45-,48-,49-/m0/s1",C[C@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,RJURFGZVJUQBHK-GIUPLMLQSA-N,13,3.8,16,1,3,9,NA,31,2,NA,705,44,132,397,NA,1366,88,NA,6,62
44415180,"((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl (((3S,4R)-3,4,5-trihydroxytetrahydrofuran-2-yl)methyl) dihydrogen diphosphate",559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6?,8-,9-,10-,11-,14-,15?/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4[C@H]([C@H](C(O4)O)O)O)O)O)N,SRNWOUGRCWSEMX-VIKJUHFYSA-N,4,-6.1,34,6,7,21,NA,111,5,NA,1724,304,355,1065,NA,5629,254,NA,6,184
44415771,5-Iodo-uridine-5'-diphosphate,530.06,C9H13IN2O12P2,"InChI=1S/C9H13IN2O12P2/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(23-8)2-22-26(20,21)24-25(17,18)19/h1,3,6-8,14-15H,2H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1",C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O)I,ZPKIYZBENSTKTC-YXZULKJRSA-N,6,-4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
44417235,"Methyl (9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44?,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-JQQWJEIDSA-N,11,3.7,13,3,NA,5,NA,14,1,NA,565,130,NA,217,NA,608,43,NA,5,36
44417698,"1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydro-isoquinolinium iodide",372.5,C22H30NO4,"InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1/t18-/m0/s1",C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)C,RVBHVIRGZXRPRX-SFHVURJKSA-N,1,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
44418787,"19,20-Dihydrotabernamine",618.8,C40H50N4O2,"InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24-,29-,30+,32+,35-,36?,39+/m1/s1",CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@@H]6C[C@@H]7[C@@H](CN([C@@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC,VFOGOXRSGPCZGG-QPFJEDRLSA-N,5,7.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44419427,"(3R,6S,9R,12S,15R,18S)-3,9,15-Tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone",783.9,C45H57N3O9,"InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m1/s1",CC(C)[C@H]1C(=O)N([C@@H](C(=O)O[C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)N([C@@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C,GYSCAQFHASJXRS-WXWJZEDASA-N,7,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
44420106,"2,3-Dihydroamentoflavone",540.5,C30H20O10,"InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2/t25-/m0/s1",C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O,JVBCTBWKMWXQQO-VWLOTQADSA-N,7,4.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
44420813,CID 44420813,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29-,34-,36+,37+,38-,39?,40+,41+,42+/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O,DEQANNDTNATYII-MEUDYGGUSA-N,7,1,8,2,NA,5,NA,6,2,NA,347,87,NA,217,NA,260,87,NA,5,23
44421638,Inflexanin B,392.5,C22H32O6,"InChI=1S/C22H32O6/c1-10-12-6-13(24)18-21(5)15(26)7-16(28-11(2)23)20(3,4)17(21)14(25)9-22(18,8-12)19(10)27/h12-18,24-26H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16+,17-,18+,21-,22+/m1/s1",CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)C(=O)C4=C)O)C)O,FFIXBFRNWSCZIU-DRZGNELRSA-N,5,1.5,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
44424639,Vinorelbine Ditartarate,778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45+/m0/s1",CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-GHYRFKGUSA-N,12,3.6,1,1,NA,NA,NA,1,NA,NA,48,48,NA,NA,NA,48,NA,NA,3,3
44424838,Nystatin (Fungicidin),926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38-,40+,41+,42+,43-,44+,46+,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O,VQOXZBDYSJBXMA-VHFLTRTASA-N,15,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
44425166,Isotanshinone II,276.3,C18H12O3,"InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)18-14(10(2)8-21-18)17(20)16(13)19/h3-8H,1-2H3",CC1=C2C=CC3=C(C2=CC=C1)C4=C(C(=CO4)C)C(=O)C3=O,ONUSCCKLNWURMA-UHFFFAOYSA-N,4,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44427448,trans-4-{4-[3-(4-Trifluoromethoxyphenyl)ureido]cyclohexyloxy}benzoic acid,438.4,C21H21F3N2O5,"InChI=1S/C21H21F3N2O5/c22-21(23,24)31-17-10-6-15(7-11-17)26-20(29)25-14-4-8-16(9-5-14)30-18-3-1-2-13(12-18)19(27)28/h1-3,6-7,10-12,14,16H,4-5,8-9H2,(H,27,28)(H2,25,26,29)",C1CC(CCC1NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)OC3=CC=CC(=C3)C(=O)O,JFDGQMFABFYUOL-UHFFFAOYSA-N,6,4.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
44427888,Chembl428492,666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44?,47?,48?/m0/s1",C=CC[N+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C\\CO)/C2)/C/5=C/N6[C@H]7/C(=C\\N([C@@H]53)C8=CC=CC=C48)/[C@H]\\9C[C@H]1C7(CC[N+]1(C/C9=C/CO)CC=C)C1=CC=CC=C16,MUQUYTSLDVKIOF-PVRKRHRGSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
44428631,Kuraridin,438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1",CC(=CC[C@H](CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)C(=C)C)C,PIAPWPAWQGDOMN-SXAWMYDMSA-N,7,6.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
44429837,CID 44429837,624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25-,26-,27-,28-,29-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-QYBPYJDPSA-N,2,-0.5,2,NA,NA,NA,NA,1,NA,NA,163,NA,NA,NA,NA,82,NA,NA,2,3
44432114,"[(4E,6Z,8R,9R,10E,12R,13S,14R,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m0/s1",C[C@@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-NCDYYCRSSA-N,5,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
44435791,18 beta-Glycyrrhetinic acid,470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23?,26+,27+,28-,29+,30+/m0/s1",C[C@]12CC[C@@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-HDCNTZMNSA-N,2,6.4,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
44438955,"(1S,4As,5R,7S,7aR)-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12-,13+,14+,15-/m1/s1",C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-CLIRKVFFSA-N,5,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
44445037,"(1S,3Z,5S,7S)-3-[Hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione",502.7,C33H42O4,"InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/b27-26-/t25-,32+,33+/m0/s1",CC(=CC[C@H]1C[C@@]2(C(=O)/C(=C(\\C3=CC=CC=C3)/O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C,KLFBRRJTELLZLW-CEPAZUQSSA-N,5,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
44445553,Isoechinulin A,391.5,C24H29N3O2,"InChI=1S/C24H29N3O2/c1-7-24(5,6)21-18(13-20-23(29)25-15(4)22(28)27-20)17-12-16(9-8-14(2)3)10-11-19(17)26-21/h7-8,10-13,15,26H,1,9H2,2-6H3,(H,25,29)(H,27,28)/b20-13-/t15-/m0/s1",C[C@H]1C(=O)N/C(=C\\C2=C(NC3=C2C=C(C=C3)CC=C(C)C)C(C)(C)C=C)/C(=O)N1,ZHKHUDVCZTVZPU-HYTQYMIGSA-N,5,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44448144,Neo-Kauluamine,1163.5,C72H90N8O6,"InChI=1S/C72H90N8O6/c81-58-22-17-37-79-40-29-61(58)86-72-32-23-60(85-47-69-46-78-36-16-8-3-1-5-13-30-70(83,66(69)79)42-53(55(69)27-39-78)63-65-51(25-34-74-63)49-19-10-12-21-57(49)76-65)59(82)28-41-80(72)67-68(44-72)45-77-35-15-7-4-2-6-14-31-71(67,84)43-52(54(68)26-38-77)62-64-50(24-33-73-62)48-18-9-11-20-56(48)75-64/h1-2,5-6,9-12,18-21,24-25,33-34,42-43,54-55,58-61,66-67,75-76,81-84H,3-4,7-8,13-17,22-23,26-32,35-41,44-47H2/b5-1-,6-2-/t54-,55-,58+,59-,60+,61-,66+,67+,68-,69+,70-,71-,72+/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@@]56N4CC[C@@H]([C@@H](CC5)OC[C@@]78CN9CCCC/C=C\\CC[C@@]([C@@H]7N1CCC[C@H]([C@@H](O6)CC1)O)(C=C([C@@H]8CC9)C1=NC=CC2=C1NC1=CC=CC=C21)O)O)O)C1=NC=CC2=C1NC1=CC=CC=C21,QBYWKABDYAEEIS-VZMZVYMRSA-N,6,8.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44448250,Quinomycin A,1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1",C[C@H]1C(=O)N(C2CSC(C(C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-RQLJINDISA-N,9,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
44448831,"[(1r,2s,4s,5s)-4-[2-Iodo-6-(Methylamino)-9h-Purin-9-Yl]-2-(Phosphonooxy)bicyclo[3.1.0]hex-1-Yl]methyl Dihydrogen Phosphate",561.16,C13H18IN5O8P2,"InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1",CNC1=C2C(=NC(=N1)I)N(C=N2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O,NMVWLEUONAKGCD-SMWKGLLFSA-N,9,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
44452420,"5-Hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",608.5,C28H32O15,"InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)13-8-39-15-7-16(26(38-2)22(33)18(15)19(13)30)42-28-25(36)23(34)21(32)17(43-28)10-41-27-24(35)20(31)14(29)9-40-27/h3-8,14,17,20-21,23-25,27-29,31-36H,9-10H2,1-2H3/t14-,17-,20+,21-,23+,24-,25-,27?,28-/m1/s1",COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O,QTVAYNGFFDZGDR-FXWBBGIFSA-N,4,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
44454750,"(R)-4A-(Ethoxymethyl)-1-(4-fluorophenyl)-6-((4-(trifluoromethyl)phenyl)sulfonyl)-4,4a,5,6,7,8-hexahydro-1H-pyrazolo[3,4-g]isoquinoline",535.6,C26H25F4N3O3S,"InChI=1S/C26H25F4N3O3S/c1-2-36-17-25-14-18-15-31-33(22-7-5-21(27)6-8-22)24(18)13-20(25)11-12-32(16-25)37(34,35)23-9-3-19(4-10-23)26(28,29)30/h3-10,13,15H,2,11-12,14,16-17H2,1H3/t25-/m1/s1",CCOC[C@]12CC3=C(C=C1CCN(C2)S(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N(N=C3)C5=CC=C(C=C5)F,SLKURXRZHJOZOD-RUZDIDTESA-N,10,4.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
44455162,Shield-1,748.9,C42H56N2O10,"InChI=1S/C42H56N2O10/c1-7-33(31-27-38(49-4)40(51-6)39(28-31)50-5)41(45)44-18-9-8-13-34(44)42(46)54-35(16-14-29-15-17-36(47-2)37(25-29)48-3)30-11-10-12-32(26-30)53-24-21-43-19-22-52-23-20-43/h10-12,15,17,25-28,33-35H,7-9,13-14,16,18-24H2,1-6H3/t33-,34-,35+/m0/s1",CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCCN5CCOCC5,NMFHJNAPXOMSRX-PUPDPRJKSA-N,6,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
44456685,Taiwaniaflavone,538.5,C30H18O10,"InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H",C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O,IMKDLTDRZZSWPR-UHFFFAOYSA-N,6,5,2,1,NA,1,NA,NA,NA,NA,179,90,NA,90,NA,NA,NA,NA,3,4
44456859,alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc,820.7,C31H52N2O23,"InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O,NIGUVXFURDGQKZ-UQTBNESHSA-N,6,-8.3,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,NA,1,1
44460468,Dimeric catechin,576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26?,27-,29-,30+/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC3=C2C4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-UAFVEXHRSA-N,4,2.4,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
44461111,"(1R,13E)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1",C/C=C/1\\C2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-JYXJEATCSA-N,7,0,251,45,NA,2,NA,41,NA,1,15525,2783,NA,124,NA,2536,NA,62,5,340
44462100,3-(4-Iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid isopropyl ester,413.3,C18H24INO2,"InChI=1S/C18H24INO2/c1-11(2)22-18(21)17-15(12-4-6-13(19)7-5-12)10-14-8-9-16(17)20(14)3/h4-7,11,14-17H,8-10H2,1-3H3/t14-,15-,16?,17+/m1/s1",CC(C)OC(=O)[C@H]1[C@H](C[C@H]2CCC1N2C)C3=CC=C(C=C3)I,ZAQLTGAFVMGUMB-YKNYVSNTSA-N,7,4.1,NA,NA,1,9,NA,2,3,NA,NA,NA,78,706,NA,157,235,NA,4,15
44462760,Dabrafenib,519.6,C23H20F3N5O2S2,"InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)",CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F,BFSMGDJOXZAERB-UHFFFAOYSA-N,15,4.8,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,110,NA,110,NA,NA,2,4
44472508,CID 44472508,409.5,C21H19N3O2S2,"InChI=1S/C21H19N3O2S2/c1-2-16-10-12-18(13-11-16)28(25,26)23-21-15-19(20-9-6-14-27-20)22-24(21)17-7-4-3-5-8-17/h3-15,23H,2H2,1H3",CCC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=NN2C3=CC=CC=C3)C4=CC=CS4,KJTITGSAONQVPY-UHFFFAOYSA-N,2,4.9,NA,NA,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,2,2
44472568,"N-(4-Chlorophenyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)-9-methyl-9H-purin-6-amine",353.8,C17H16ClN7,"InChI=1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)",CC1=CC(=NN1C2=NC(=C3C(=N2)N(C=N3)C)NC4=CC=C(C=C4)Cl)C,DVQOPNIPUIOXHU-UHFFFAOYSA-N,6,3.7,1,NA,NA,1,NA,2,NA,NA,93,NA,NA,93,NA,186,NA,NA,3,4
44472635,Vibegron,444.5,C26H28N4O3,"InChI=1S/C26H28N4O3/c31-24-14-15-27-23-13-12-22(30(23)24)26(33)29-19-8-6-17(7-9-19)16-20-10-11-21(28-20)25(32)18-4-2-1-3-5-18/h1-9,14-15,20-22,25,28,32H,10-13,16H2,(H,29,33)/t20-,21+,22-,25+/m0/s1",C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O,DJXRIQMCROIRCZ-XOEOCAAJSA-N,13,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
44473306,"4-[(3R,4E)-4-(7-Methoxy-7-oxoheptylidene)-3-octyl-5-oxocyclopenten-1-yl]sulfanylbenzoic acid",486.7,C28H38O5S,"InChI=1S/C28H38O5S/c1-3-4-5-6-7-10-13-22-20-25(34-23-18-16-21(17-19-23)28(31)32)27(30)24(22)14-11-8-9-12-15-26(29)33-2/h14,16-20,22H,3-13,15H2,1-2H3,(H,31,32)/b24-14+/t22-/m1/s1",CCCCCCCC[C@@H]\\1C=C(C(=O)/C1=C/CCCCCC(=O)OC)SC2=CC=C(C=C2)C(=O)O,SHHWPYSXWGFYRJ-SGCYSOCQSA-N,1,8.5,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,96,NA,191,NA,NA,2,3
44473307,Methyl (7E)-7-[(5S)-5-octyl-2-oxo-3-phenylsulfanylcyclopent-3-en-1-ylidene]heptanoate,442.7,C27H38O3S,"InChI=1S/C27H38O3S/c1-3-4-5-6-7-11-16-22-21-25(31-23-17-12-10-13-18-23)27(29)24(22)19-14-8-9-15-20-26(28)30-2/h10,12-13,17-19,21-22H,3-9,11,14-16,20H2,1-2H3/b24-19+/t22-/m0/s1",CCCCCCCC[C@H]\\1C=C(C(=O)/C1=C/CCCCCC(=O)OC)SC2=CC=CC=C2,IKOZHLWGMAABAO-FRSADPSXSA-N,1,9,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,96,NA,191,NA,NA,2,3
44473434,3-[(4-Chlorophenyl)methoxy]-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide,371.9,C20H18ClNO2S,"InChI=1S/C20H18ClNO2S/c1-14(16-5-3-2-4-6-16)22-20(23)19-18(11-12-25-19)24-13-15-7-9-17(21)10-8-15/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m0/s1",C[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C=CS2)OCC3=CC=C(C=C3)Cl,RFZPGNRLOKVZJY-AWEZNQCLSA-N,9,5.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
44475082,[11C]-Elacridar,562.6,C34H33N3O5,"InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)/i1-1",COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC=CC5=C4NC6=C(C5=O)C=CC=C6O[11CH3])OC,OSFCMRGOZNQUSW-BJUDXGSMSA-N,3,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44475955,"2-[1-[(5-Bromo-2-fluorophenyl)methyl]indol-3-yl]sulfonyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide",506.3,C21H17BrFN3O4S,"InChI=1S/C21H17BrFN3O4S/c1-13-8-20(25-30-13)24-21(27)12-31(28,29)19-11-26(18-5-3-2-4-16(18)19)10-14-9-15(22)6-7-17(14)23/h2-9,11H,10,12H2,1H3,(H,24,25,27)",CC1=CC(=NO1)NC(=O)CS(=O)(=O)C2=CN(C3=CC=CC=C32)CC4=C(C=CC(=C4)Br)F,RUYRNYRGPSAXTK-UHFFFAOYSA-N,7,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44475984,[125I]N-(2-Diethylaminoethyl)-6-iodoquinoxaline-2-carboxamide,396.24,C15H19IN4O,"InChI=1S/C15H19IN4O/c1-3-20(4-2)9-8-17-15(21)13-10-18-14-11(16)6-5-7-12(14)19-13/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,21)/i16-2",CCN(CC)CCNC(=O)C1=CN=C2C(=N1)C=CC=C2[125I],JWFYUHUWKLUCLR-RFLHHMENSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44476436,"US8552017, 1.1(3).HCl",357.4,C17H19N5O2S,"InChI=1S/C17H19N5O2S/c1-18-16-15(25(23,24)13-6-4-3-5-7-13)17-19-10-12-11-21(2)9-8-14(12)22(17)20-16/h3-7,10H,8-9,11H2,1-2H3,(H,18,20)",CNC1=NN2C3=C(CN(CC3)C)C=NC2=C1S(=O)(=O)C4=CC=CC=C4,OSHBEPOEBKFEEK-UHFFFAOYSA-N,8,1.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44481866,2-(4-Methoxy-3-(2-m-tolyl-ethoxy)-benzoylamino)-indan-2-carboxylic acid,445.5,C27H27NO5,"InChI=1S/C27H27NO5/c1-18-6-5-7-19(14-18)12-13-33-24-15-20(10-11-23(24)32-2)25(29)28-27(26(30)31)16-21-8-3-4-9-22(21)17-27/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,29)(H,30,31)",CC1=CC(=CC=C1)CCOC2=C(C=CC(=C2)C(=O)NC3(CC4=CC=CC=C4C3)C(=O)O)OC,SOJDTNUCCXWTMG-UHFFFAOYSA-N,8,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
44483163,IWR-1-endo,409.4,C25H19N3O3,"InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21+",C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6,ZGSXEXBYLJIOGF-ALFLXDJESA-N,8,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
44511035,"(R)-[(4S,5R)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol",326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19?,20+/m0/s1",CC[C@H]1CN2CC[C@H]1CC2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-KRLTWTMGSA-N,5,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
44513473,Anagliptin,383.4,C19H25N7O2,"InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1",CC1=NN2C=C(C=NC2=C1)C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N,LDXYBEHACFJIEL-HNNXBMFYSA-N,9,0,2,1,NA,NA,NA,1,NA,NA,144,72,NA,NA,NA,72,NA,NA,3,4
44516816,Euxanthic acid,404.3,C19H16O10,"InChI=1S/C19H16O10/c20-9-2-1-3-11-12(9)13(21)8-6-7(4-5-10(8)28-11)27-19-16(24)14(22)15(23)17(29-19)18(25)26/h1-6,14-17,19-20,22-24H,(H,25,26)/t14-,15-,16+,17-,19+/m0/s1",C1=CC(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O,JGIDSJGZGFYYNX-YUAHOQAQSA-N,4,1.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
44537963,Ciforadenant,407.4,C20H21N7O3,"InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1",CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5,KURQKNMKCGYWRJ-HNNXBMFYSA-N,8,0.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
44540045,N-((1-(2-(Tert-Butylamino)-2-oxoethyl)piperidin-4-yl)methyl)-3-chloro-5-fluorobenzamide,383.9,C19H27ClFN3O2,"InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)",CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)C2=CC(=CC(=C2)Cl)F,JOCLITFYIMJMNK-UHFFFAOYSA-N,9,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
44542225,Jiadifenolide,310.3,C15H18O7,"InChI=1S/C15H18O7/c1-7-3-4-13-11(2)6-20-9(16)14(11,18)8-5-12(7,13)15(19,21-8)10(17)22-13/h7-8,18-19H,3-6H2,1-2H3/t7-,8-,11+,12-,13-,14-,15-/m1/s1",C[C@@H]1CC[C@]23[C@@]14C[C@H]([C@@]5([C@]2(COC5=O)C)O)O[C@@]4(C(=O)O3)O,YUHGKFNPDNMLHL-VNSIYCHCSA-N,3,-0.2,NA,1,NA,NA,NA,3,NA,NA,NA,90,NA,NA,NA,269,NA,NA,2,4
44543271,2-(N-Cyclopropylamino)-3-chloropropiophenone,223.7,C12H14ClNO,"InChI=1S/C12H14ClNO/c1-8(14-11-5-6-11)12(15)9-3-2-4-10(13)7-9/h2-4,7-8,11,14H,5-6H2,1H3",CC(C(=O)C1=CC(=CC=C1)Cl)NC2CC2,YKOZIWZLLJVPPD-UHFFFAOYSA-N,6,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
44546823,"(4-(4-(3-Oxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-spiro[isobenzofuran-1,9'-xanthen]-6'-yl)piperazin-1-yl)butyl)triphenylphosphonium",827.8,C52H53BN2O5P,"InChI=1S/C52H53BN2O5P/c1-50(2)51(3,4)60-53(59-50)38-26-28-45-47(36-38)57-48-37-39(27-29-46(48)52(45)44-25-15-14-24-43(44)49(56)58-52)55-33-31-54(32-34-55)30-16-17-35-61(40-18-8-5-9-19-40,41-20-10-6-11-21-41)42-22-12-7-13-23-42/h5-15,18-29,36-37H,16-17,30-35H2,1-4H3/q+1",B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)N6CCN(CC6)CCCC[P+](C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9)C1=CC=CC=C1C(=O)O4,OWJUIOMCBIODRN-UHFFFAOYSA-N,0,NULL,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,1,2
44554791,(3S)-beta-Cryptoxanthin,552.9,C40H56O,"InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m0/s1",CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@@H](CC2(C)C)O)C)/C)/C,DMASLKHVQRHNES-GMKWGACXSA-N,6,12.3,2,1,NA,1,NA,2,NA,NA,139,69,NA,69,NA,139,NA,NA,4,6
44555286,"5-Fluoro-2-(1-methyl-1H-pyrrolo(2,3-b)pyridin-5-yl)oxazolo(5,4-b)pyridine",268.25,C14H9FN4O,"InChI=1S/C14H9FN4O/c1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13/h2-7H,1H3",CN1C=CC2=CC(=CN=C21)C3=NC4=C(O3)N=C(C=C4)F,WYQHKOHCTMNFAU-UHFFFAOYSA-N,7,2.5,2,1,NA,NA,NA,1,NA,NA,186,93,NA,NA,NA,93,NA,NA,3,4
44555430,"N-(4-Methoxyphenyl)-N,5-dimethylfuro[2,3-d]pyrimidin-4-amine",269.3,C15H15N3O2,"InChI=1S/C15H15N3O2/c1-10-8-20-15-13(10)14(16-9-17-15)18(2)11-4-6-12(19-3)7-5-11/h4-9H,1-3H3",CC1=COC2=NC=NC(=C12)N(C)C3=CC=C(C=C3)OC,UVZUIESPIIIPQW-UHFFFAOYSA-N,6,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44555764,N-(3-Chlorophenothiazin-10-yl)-3-(dimethylamino)propanamide,347.9,C17H18ClN3OS,"InChI=1S/C17H18ClN3OS/c1-20(2)10-9-17(22)19-21-13-5-3-4-6-15(13)23-16-11-12(18)7-8-14(16)21/h3-8,11H,9-10H2,1-2H3,(H,19,22)",CN(C)CCC(=O)NN1C2=C(C=C(C=C2)Cl)SC3=CC=CC=C31,OGSIAWJVXJZZOI-UHFFFAOYSA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44557636,Dipraglurant,265.28,C16H12FN3,"InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2",C1=CC=NC(=C1)C#CCCC2=CN3C=C(C=CC3=N2)F,LZXMUJCJAWVHPZ-UHFFFAOYSA-N,9,3.5,NA,NA,NA,5,NA,2,2,NA,NA,NA,NA,426,NA,171,171,NA,3,9
44559100,[3H]Lysergic acid diethylamide,329.5,C20H25N3O,"InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1/i3T3",[3H]C([3H])([3H])N1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC,VAYOSLLFUXYJDT-QZGBZKRISA-N,6,3,NA,NA,1,1,NA,1,NA,NA,NA,NA,76,76,NA,76,NA,NA,3,3
44559101,[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate,399.5,C19H27N3O4S,"InChI=1S/C19H27N3O4S/c1-21-13-17(16-5-3-4-6-18(16)21)19(23)26-14-15-7-10-22(11-8-15)12-9-20-27(2,24)25/h3-6,13,15,20H,7-12,14H2,1-2H3/i1T3",[3H]C([3H])([3H])N1C=C(C2=CC=CC=C21)C(=O)OCC3CCN(CC3)CCNS(=O)(=O)C,MOZPSIXKYJUTKI-RLXJOQACSA-N,5,1.7,2,NA,1,1,NA,1,NA,NA,179,NA,90,90,NA,90,NA,NA,4,5
44559183,Garcihombronane I,472.7,C30H48O4,"InChI=1S/C30H48O4/c1-19(25(32)33)9-8-10-20(2)27(5)17-18-28(6)22(27)13-16-30(34)23(28)12-11-21-26(3,4)24(31)14-15-29(21,30)7/h9,13,20-21,23-24,31,34H,8,10-12,14-18H2,1-7H3,(H,32,33)/b19-9+/t20-,21+,23+,24+,27+,28-,29+,30-/m1/s1",C[C@H](CC/C=C(\\C)/C(=O)O)[C@@]1(CC[C@@]2(C1=CC[C@]3([C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,GBEVCPIJOYQRAL-HEGPDJCKSA-N,2,6.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44559213,"(1R,3Ar,5aR,5bR,7aS,9S,11S,11aR,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol",442.7,C30H50O2,"InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H](C[C@@H](C5(C)C)O)O)C)C)C,SWEUJTWPRYKNNX-NLRQXZAZSA-N,3,8.9,1,NA,NA,NA,NA,2,1,NA,89,NA,NA,NA,NA,177,89,NA,3,4
44559250,Dehydroapateline,546.6,C34H30N2O5,"InChI=1S/C34H30N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,26,37H,9-14H2,1-2H3/t26-/m0/s1",CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC,HUUXXMNWOPUALW-SANMLTNESA-N,3,5.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44560009,Trachyloban-19-oicacid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14-,15-,17+,18-,19+,20-/m0/s1",C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@H]5[C@@H](C3)[C@@]5(C4)C)(C)C(=O)O,FLGAFUAMEXILLB-KDGRZGFDSA-N,4,5.6,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
44560117,Hemopressin,1088.3,C53H77N13O12,"InChI=1S/C53H77N13O12/c1-30(2)22-37(47(71)65-42(28-67)51(75)64-41(53(77)78)25-34-27-56-29-58-34)60-49(73)39(24-33-16-9-6-10-17-33)61-46(70)36(18-11-12-20-54)59-48(72)38(23-32-14-7-5-8-15-32)62-50(74)40(26-43(55)68)63-52(76)44(31(3)4)66-45(69)35-19-13-21-57-35/h5-10,14-17,27,29-31,35-42,44,57,67H,11-13,18-26,28,54H2,1-4H3,(H2,55,68)(H,56,58)(H,59,72)(H,60,73)(H,61,70)(H,62,74)(H,63,76)(H,64,75)(H,65,71)(H,66,69)(H,77,78)/t35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CCCN4,DUTLYPZZJJBEAJ-QISMNGAHSA-N,9,-2,5,NA,1,2,NA,5,NA,NA,375,NA,75,150,NA,375,NA,NA,4,13
44560847,"(3R,4E,6E)-1,7-Diphenyl-4,6-heptadiene-3-ol",264.4,C19H20O,"InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14,19-20H,15-16H2/b13-7+,14-8+/t19-/m0/s1",C1=CC=C(C=C1)CC[C@H](/C=C/C=C/C2=CC=CC=C2)O,OVURIZIJDDTXJS-MPDYCGONSA-N,3,4.7,1,NA,NA,1,NA,NA,NA,NA,86,NA,NA,86,NA,NA,NA,NA,2,2
44560893,"(-)-(3S)-1-(3,4-Dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol",298.4,C19H22O3,"InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m0/s1",C1=CC=C(C=C1)/C=C/CC[C@@H](CCC2=CC(=C(C=C2)O)O)O,OELWYQGRQUQQPD-AUNFYEFLSA-N,5,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
44561595,4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)benzyl]thiazolidin-5-ylidene]methyl]benzoicAcid,423.4,C19H12F3NO3S2,"InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9-",C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)/C(=C/C3=CC=C(C=C3)C(=O)O)/SC2=S,DJTINRHPPGAPLD-DHDCSXOGSA-N,4,4.9,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
44562187,Phenylethylidenehydrazine,134.18,C8H10N2,"InChI=1S/C8H10N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,7H,6,9H2/b10-7-",C1=CC=C(C=C1)C/C=N\\N,RUZSWLOEFLRSGJ-YFHOEESVSA-N,5,1.7,2,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,89,NA,NA,2,3
44563159,Norkurarinol,442.5,C25H30O7,"InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3/t14-,22+/m1/s1",CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O,PFTQIVMILQKDQN-PEBXRYMYSA-N,6,4.5,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
44563408,Cleistanthin A,540.5,C28H28O11,"InChI=1S/C28H28O11/c1-31-18-8-14-15(9-19(18)32-2)25(39-28-24(29)26(34-4)21(33-3)11-36-28)16-10-35-27(30)23(16)22(14)13-5-6-17-20(7-13)38-12-37-17/h5-9,21,24,26,28-29H,10-12H2,1-4H3/t21-,24-,26+,28+/m1/s1",CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)O)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6,FCOQWUOWHWHTJP-DZXBDMBVSA-N,7,3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,1,2
44564218,Resiniferatoxin,628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1",C[C@@H]1C[C@@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-GGIHZKEUSA-N,10,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
44566614,"(1S,2R)-1-(3,4-Dimethoxyphenyl)-2-[2-methoxy-4-[(E)-1-propenyl]phenoxy]-1-propanol",358.4,C21H26O5,"InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21-/m1/s1",C/C=C/C1=CC(=C(C=C1)O[C@H](C)[C@H](C2=CC(=C(C=C2)OC)OC)O)OC,NUDWCJJMQATDKB-MWSVELABSA-N,2,4.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
44566653,Phosphatidyl glycerol,747,C40H75O10P,"InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/b13-11+,18-17+",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC,ATBOMIWRCZXYSZ-XZBBILGWSA-N,7,11.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
44566758,Heyneanine,296.4,C19H24N2O,"InChI=1S/C19H24N2O/c1-11(22)15-8-12-9-16-18-14(6-7-21(10-12)19(15)16)13-4-2-3-5-17(13)20-18/h2-5,11-12,15-16,19-20,22H,6-10H2,1H3/t11-,12-,15-,16-,19-/m0/s1",C[C@@H]([C@@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)O,TVPHSOXWTLOHCG-CCISYGEFSA-N,5,2.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
44567218,Albanol A,562.6,C34H26O8,"InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33?,34+/m1/s1",CC1=C[C@H]2C3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O,MJJWBJFYYRAYKU-WLKQUGLZSA-N,6,6,3,NA,NA,1,NA,1,NA,NA,249,NA,NA,83,NA,83,NA,NA,3,5
44567785,Lactoferricin,2939.6,C134H212N42O27S3,InChI=1S/C134H212N42O27S3/c1-11-74(6)107-127(199)175-108(77(9)178)128(200)171-101(124(196)173-106(73(4)5)126(198)164-89(43-28-55-148-131(140)141)112(184)156-75(7)109(181)168-98(130(202)203)63-79-35-16-13-17-36-79)71-206-205-70-100(170-117(189)88(42-23-26-53-136)158-110(182)84(138)62-78-33-14-12-15-34-78)123(195)161-91(45-30-57-150-133(144)145)114(186)159-92(46-31-58-151-134(146)147)116(188)166-97(65-81-67-153-86-40-21-19-38-83(81)86)121(193)162-93(49-50-103(139)179)118(190)167-96(64-80-66-152-85-39-20-18-37,CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CO)C)CC(C)C)CCCCN)CCCCN)CCSC)CCCNC(=N)N)CC3=CNC4=CC=CC=C43)CCC(=O)N)CC5=CNC6=CC=CC=C65)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC7=CC=CC=C7)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)O)[C@@H](C)O,CFFMZOZGXDAXHP-HOKBLYKWSA-N,6,-3.7,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
44567962,Chembl451227,673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23?,24?,25?,26?,27-,28+,30?,31+,32+,33+,34+,35-,36-/m0/s1",C[C@H]1CCC2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@@H](CCC6([C@@]5(O7)C[C@]4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O,FVECELJHCSPHKY-DJDHBRKOSA-N,8,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
44568160,Corynoxeine,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1",CO/C=C(\\[C@H]1C[C@H]2[C@@]3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC,MUVGVMUWMAGNSY-KAXDATADSA-N,6,2.1,3,2,NA,2,NA,1,NA,NA,249,166,NA,166,NA,83,NA,NA,4,8
44568788,Chembl493258,418.4,C17H30N4O8,"InChI=1S/C17H30N4O8/c1-7(2)12(17(28)29)20-14(25)8(3)19-16(27)13(9(4)22)21-15(26)10(18)5-6-11(23)24/h7-10,12-13,22H,5-6,18H2,1-4H3,(H,19,27)(H,20,25)(H,21,26)(H,23,24)(H,28,29)/t8-,9?,10-,12-,13-/m0/s1",C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)N,VWOKOWYAFVGHDQ-SXZQQOGPSA-N,1,-4.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44568836,N-Cyclohexylethyl-ETAV,528.6,C25H44N4O8,"InChI=1S/C25H44N4O8/c1-14(2)20(25(36)37)28-22(33)15(3)27-24(35)21(16(4)30)29-23(34)18(10-11-19(31)32)26-13-12-17-8-6-5-7-9-17/h14-18,20-21,26,30H,5-13H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)/t15-,16?,18-,20-,21-/m0/s1",C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1,APPLGLBBZPGQBX-GDEPEFMTSA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44568939,Tat-NR2B9c,2518.9,C105H188N42O30,InChI=1S/C105H188N42O30/c1-7-55(6)80(98(175)140-69(34-36-77(154)155)92(169)143-72(50-148)95(172)142-71(48-78(156)157)94(171)146-79(54(4)5)99(176)177)147-97(174)74(52-150)145-96(173)73(51-149)144-93(170)70(46-53(2)3)141-90(167)62(22-10-13-39-108)133-85(162)63(24-15-41-124-101(113)114)135-87(164)65(26-17-43-126-103(117)118)136-88(165)66(27-18-44-127-104(119)120)138-91(168)68(33-35-75(110)152)139-89(166)67(28-19-45-128-105(121)122)137-86(163)64(25-16-42-125-102(115)116)134-84(161)61(21-9-12-38-107)132-83(160)6,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)N,XWQVQFBTSBCKLI-FKXNDIMNSA-N,6,-19.3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
44572113,Unii-TT5G3S9KA5,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15-/t13-,17-/m0/s1",C1[C@@H]\\2[C@]1(OC3=CC=CC=C3/C2=N/O)C(=O)NC4=CC=CC=C4,FPXPIEZPAXSELW-RGNAGUPPSA-N,4,2.6,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,249,NA,83,NA,NA,2,4
44573131,"(1R,2R)-N-((S)-1-(4-(5-Bromo-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propan-2-yl)-2-phenylcyclopropanecarboxamide",497.4,C25H29BrN4O2,"InChI=1S/C25H29BrN4O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-8-7-18(26)13-22(23)28-25(30)32/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32)/t16-,20-,21+/m0/s1",C[C@@H](CN1CCC(CC1)N2C3=C(C=C(C=C3)Br)NC2=O)NC(=O)[C@@H]4C[C@H]4C5=CC=CC=C5,JSVNNLRZCJAYTQ-ORYQWCPZSA-N,6,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
44575473,Methyllycanonitine,682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C,XLTANAWLDBYGFU-BVFBBISOSA-N,9,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
44575839,"(1R,4R,5R,7R,9R,13R,15R)-15-Hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",726.8,C30H46O16S2,"InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19-,20-,21?,23-,24+,25-,26-,28-,29-,30-/m1/s1",CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CCC4[C@@]3(C2)C)C(=C)[C@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O,FYQXODZRNSCOTR-CTYKUZNLSA-N,0,1.2,1,1,NA,2,NA,2,1,NA,64,64,NA,127,NA,127,64,NA,5,7
44575945,Timosaponin Bii,921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45?/m0/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,SORUXVRKWOHYEO-FRUGGTEYSA-N,3,0.7,2,6,NA,NA,NA,NA,NA,NA,152,457,NA,NA,NA,NA,NA,NA,2,8
44576040,"2-[(4R,5S,7R,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid",954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33+,34+,41-/m0/s1",C1[C@@H]2[C@@H]3[C@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-BVTGIWGTSA-N,4,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
44576309,27-Hydroxywithanolide B,470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO,AWVMHXZWAKRDGG-MEBIVHGNSA-N,3,4,1,NA,NA,NA,NA,2,NA,NA,88,NA,NA,NA,NA,175,NA,NA,2,3
44577222,Vanilloloside,316.3,C14H20O8,"InChI=1S/C14H20O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-4,10-19H,5-6H2,1H3/t10-,11-,12+,13-,14-/m1/s1",COC1=C(C=CC(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O,SIMPNXWTAVEOTO-RKQHYHRCSA-N,8,-1.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
44578390,Balanophonin B,372.4,C20H20O7,"InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18+,19+/m0/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3C(=O)O2)C4=CC(=C(C=C4)O)OC)O,JOVBAVJQHJYOID-MDVLYUJXSA-N,5,2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
44579939,"(E,E)-8-(4-Phenylbutadien-1-yl)caffeine",322.4,C18H18N4O2,"InChI=1S/C18H18N4O2/c1-20-14(12-8-7-11-13-9-5-4-6-10-13)19-16-15(20)17(23)22(3)18(24)21(16)2/h4-12H,1-3H3/b11-7+,12-8+",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C=C/C3=CC=CC=C3,NDTZOLIJIQKCRC-MKICQXMISA-N,6,2.5,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
44582816,9-Ing-41,404.3,C22H13FN2O5,"InChI=1S/C22H13FN2O5/c1-25-7-13(11-5-17-18(6-15(11)25)30-9-29-17)19-20(22(27)24-21(19)26)14-8-28-16-3-2-10(23)4-12(14)16/h2-8H,9H2,1H3,(H,24,26,27)",CN1C=C(C2=CC3=C(C=C21)OCO3)C4=C(C(=O)NC4=O)C5=COC6=C5C=C(C=C6)F,FARXPFGGGGLENU-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
44583694,Uncarinic acid C,632.9,C40H56O6,"InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)CC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O,CEDIUSJLGQLBRO-ARAGGUTRSA-N,4,8.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
44583834,Koumine,306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1",CN1C[C@]2([C@@H]3C[C@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@H]3CO4)C=C,VTLYEMHGPMGUOT-XMHJOAAQSA-N,5,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
44583846,"(11E)-3beta,15,19-Trihydroxylabda-8(20),11,13-trien-16-oic acid 16,15-lactone",332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m0/s1",C[C@]12CC[C@@H]([C@]([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)CO)O,XMJAJFVLHDIEHF-YFFHYEMFSA-N,4,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
44583886,"(1R,8E,10S)-4,8,11,11-Tetramethylbicyclo[8.1.0]undeca-4,8-diene",204.35,C15H24,"InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6?,12-10+/t13-,14+/m1/s1",CC1=CCC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C,VPDZRSSKICPUEY-MBTGMABISA-N,5,4.1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,144,NA,72,NA,NA,2,3
44583909,Ampelopsin C,680.7,C42H32O9,"InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1",C1=CC(=CC=C1[C@H]2[C@@H]([C@@H]3[C@H](C4=C(C=C(C=C4O)O)[C@@H]5[C@H](OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O,QDEHKEFWCRAFDN-DMGQSWNOSA-N,6,6.8,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
44583917,"[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-oxooxan-2-yl]oxy-17-[(2R)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate",1241.4,C57H92O27S,"InChI=1S/C57H92O27S/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50/h14,21-26,28-30,32-37,39-54,59-61,63-70H,11-13,15-20H2,1-10H3,(H,71,72,73)/t22-,23-,24-,25-,26-,28+,29+,30+,32-,33+,34+,35+,36-,37+,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)O[C@@H]5[C@H]([C@@H](O[C@@H](C5=O)C)O[C@H]6C[C@H]7[C@@H]8CC[C@@H]([C@]8(CC=C7[C@@]9([C@@H]6C[C@H](CC9)OS(=O)(=O)O)C)C)[C@@](C)(CC(=O)CC(C)C)O)O)C)C)O)O)O)O)O,BVXLRCYBQGINRT-AJCQEPKZSA-N,0,-1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
44584555,Gypenoside XVII,947.2,C48H82O18,"InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C,ZRBFCAALKKNCJG-SJYBZOGZSA-N,7,1.9,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
44584601,"[(3S)-4-Acetyloxy-1-[(2S,3R)-3-[[4-(2-benzamidoethyl)phenoxy]methyl]-2-methyloxiran-2-yl]-4-methylpentan-3-yl] acetate",511.6,C29H37NO7,"InChI=1S/C29H37NO7/c1-20(31)35-25(28(3,4)36-21(2)32)15-17-29(5)26(37-29)19-34-24-13-11-22(12-14-24)16-18-30-27(33)23-9-7-6-8-10-23/h6-14,25-26H,15-19H2,1-5H3,(H,30,33)/t25-,26+,29-/m0/s1",CC(=O)O[C@@H](CC[C@]1([C@H](O1)COC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)C)C(C)(C)OC(=O)C,NOVLFFMRABKFQF-HFASVGIHSA-N,2,4.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
44584733,"(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-Heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone",1084.7,C48H28O30,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O,ZJVUMAFASBFUBG-UYMKNUMKSA-N,12,1.7,9,2,NA,4,NA,7,1,NA,585,130,NA,260,NA,455,65,NA,5,23
44587015,"Deamino-hLeu-D-Val-Thr-Val-D-Val-D-Pro-Orn-D-Ile-D-Thr(1)-D-Ile-D-Val-Phe-Abu(2,3-dehydro)-Val-(1)",1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CC[C@@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\\C)/C(=O)N[C@H](C(=O)O[C@H]([C@H](C(=O)N1)NC(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C,RCGXNDQKCXNWLO-WLEIXIPESA-N,6,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
44587441,"Dodecyl 3-(3,4-Dihydroxyphenyl)Acrylate",348.5,C21H32O4,"InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-16-25-21(24)15-13-18-12-14-19(22)20(23)17-18/h12-15,17,22-23H,2-11,16H2,1H3/b15-13+",CCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O,XXFZUZXCHYDOJO-FYWRMAATSA-N,5,7.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44588630,"(1R,2R,5S,8R,9R,10R,13R,14R,15R,16R,18R)-16-Hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid",486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23+,27+,28+,29-,30-/m0/s1",CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@H](C5(C)C)O)C(=O)O)C)C)C(=O)O,WLCHQSHZHFLMJH-LBYVDAEUSA-N,3,7.6,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
44588861,3-Hydroxyhericenone F,586.8,C35H54O7,"InChI=1S/C35H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(39)41-25-27-21-31(40-5)29-22-32(38)35(4,23-28(37)20-26(2)3)42-34(29)30(27)24-36/h20-21,24,32,38H,6-19,22-23,25H2,1-5H3/t32-,35-/m0/s1",CCCCCCCCCCCCCCCC(=O)OCC1=CC(=C2C[C@@H]([C@](OC2=C1C=O)(C)CC(=O)C=C(C)C)O)OC,VRVNUMYDBOJZOP-SHUZPENHSA-N,4,9.1,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
44590756,"(Z)-5-(4-(Ethylthio)benzylidene)imidazolidine-2,4-dione",248.3,C12H12N2O2S,"InChI=1S/C12H12N2O2S/c1-2-17-9-5-3-8(4-6-9)7-10-11(15)14-12(16)13-10/h3-7H,2H2,1H3,(H2,13,14,15,16)/b10-7-",CCSC1=CC=C(C=C1)/C=C\\2/C(=O)NC(=O)N2,UWMDBDYLNJITCD-YFHOEESVSA-N,5,2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44591540,"(4As,10bS)-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide",274.36,C16H22N2O2,"InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)/t14-,15-/m0/s1",CCCN1CCO[C@@H]2[C@@H]1CCC3=C2C=C(C=C3)C(=O)N,XKTRZPQOQOCNJU-GJZGRUSLSA-N,6,1.7,NA,NA,NA,1,NA,NA,2,NA,NA,NA,NA,89,NA,NA,177,NA,2,3
44591583,Crisaborole,251.05,C14H10BNO3,"InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2",B1(C2=C(CO1)C=C(C=C2)OC3=CC=C(C=C3)C#N)O,USZAGAREISWJDP-UHFFFAOYSA-N,14,NULL,1,NA,1,1,NA,NA,NA,NA,70,NA,70,70,NA,NA,NA,NA,3,3
44591854,Isodesacetyluvaricin,606.9,C37H66O6,"InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35-,36-/m1/s1",CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@H](OC3=O)C)O)O,URLVCROWVOSNPT-JOZNLICQSA-N,6,11.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
44593343,Garcihombronanes C,484.7,C31H48O4,"InChI=1S/C31H48O4/c1-19(27(34)35-8)17-21(32)18-20(2)30(6)15-12-24-22-9-10-25-28(3,4)26(33)13-14-29(25,5)23(22)11-16-31(24,30)7/h12,17,20-21,25-26,32-33H,9-11,13-16,18H2,1-8H3/b19-17+/t20-,21+,25+,26-,29-,30+,31-/m1/s1",C[C@H](C[C@H](/C=C(\\C)/C(=O)OC)O)[C@@]1(CC=C2[C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C,DSRXFFLSYVPYKU-NVHZQPCMSA-N,3,5.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
44598470,Dendrogenin B,545.9,C34H63N3O2,"InChI=1S/C34H63N3O2/c1-24(2)10-8-11-25(3)28-12-13-29-27-22-31(37-21-9-20-36-19-7-6-18-35)34(39)23-26(38)14-17-33(34,5)30(27)15-16-32(28,29)4/h22,24-26,28-31,36-39H,6-21,23,35H2,1-5H3/t25-,26+,28-,29+,30+,31-,32-,33-,34+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)NCCCNCCCCN)C,BLYVUYZBUKXNDE-GDAXLBPBSA-N,5,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
44599207,Siponimod,516.6,C29H35F3N2O3,"InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+",CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O,KIHYPELVXPAIDH-HNSNBQBZSA-N,14,4.8,4,NA,NA,1,NA,15,NA,NA,277,NA,NA,69,NA,1039,NA,NA,3,20
44600130,"3,5,7-Trimethoxyphenanthrene-2,6-diol",300.3,C17H16O5,"InChI=1S/C17H16O5/c1-20-13-8-11-9(6-12(13)18)4-5-10-7-14(21-2)16(19)17(22-3)15(10)11/h4-8,18-19H,1-3H3",COC1=C(C(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC)O,UXEZMBCBKXCZBP-UHFFFAOYSA-N,3,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
44605616,TGR5 Receptor Agonist,361.2,C18H14Cl2N2O2,"InChI=1S/C18H14Cl2N2O2/c1-11-16(17(21-24-11)14-5-3-4-6-15(14)20)18(23)22(2)13-9-7-12(19)8-10-13/h3-10H,1-2H3",CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N(C)C3=CC=C(C=C3)Cl,IGRCWJPBLWGNPX-UHFFFAOYSA-N,6,4.7,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
44607264,N-[(2S)-4-[3-(2-Aminocyclopropyl)phenoxy]-1-(benzylamino)-1-oxobutan-2-yl]benzamide,443.5,C27H29N3O3,"InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23?,24?,25-/m0/s1",C1C(C1N)C2=CC(=CC=C2)OCC[C@@H](C(=O)NCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4,DTPSXFMGMQOVTG-STEQJIOHSA-N,6,3.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
44607965,CID 44607965,461.4,C19H12FN3O6S2,"InChI=1S/C19H12FN3O6S2/c20-14-6-8-17(9-7-14)30(26,27)19(13-21)11-15-4-2-10-22(15)31(28,29)18-5-1-3-16(12-18)23(24)25/h1-12H/b19-11+",C1=CC(=CC(=C1)S(=O)(=O)N2C=CC=C2/C=C(\\C#N)/S(=O)(=O)C3=CC=C(C=C3)F)[N+](=O)[O-],GUCUORSUHTZMBW-YBFXNURJSA-N,9,3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44608289,Anle138b,343.17,C16H11BrN2O2,"InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)",C1OC2=C(O1)C=C(C=C2)C3=CC(=NN3)C4=CC(=CC=C4)Br,RCQIIBJSUWYYFU-UHFFFAOYSA-N,7,4,6,1,NA,10,NA,13,2,3,485,81,NA,809,NA,1051,162,243,6,35
44608395,[(2S)-3-Carboxy-2-pentanoyloxypropyl]-trimethylazanium,246.32,C12H24NO4,"InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/p+1/t10-/m0/s1",CCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C,VSNFQQXVMPSASB-JTQLQIEISA-O,0,1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
44610701,"4'-Dimethylamino 7,8-Dihydroxyflavone",297.3,C17H15NO4,"InChI=1S/C17H15NO4/c1-18(2)11-5-3-10(4-6-11)15-9-14(20)12-7-8-13(19)16(21)17(12)22-15/h3-9,19,21H,1-2H3",CN(C)C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3)O)O,YPAYCZOHGRSGJS-UHFFFAOYSA-N,5,2.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
44611539,6-Deoxy-alpha-L-galactopyranosyl-(1->3)-[beta-D-galactopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-glucopyranose,529.5,C20H35NO15,"InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18+,19-,20-/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O,HBBOZFUQJDYASD-LPHOMBEVSA-N,5,-5.8,4,1,1,1,NA,7,NA,NA,201,50,50,50,NA,352,NA,NA,5,14
44611588,"(6R)-5-(Acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl-(2->6)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranose",633.6,C23H39NO19,"InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20+,21-,23+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)O,TYALNJQZQRNQNQ-JLYOMPFMSA-N,6,-7.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
44629918,"4-[(3R,10S,12S,13R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14?,15-,16?,17?,18?,19?,20+,22?,23+,24-/m1/s1",CC(CCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2C(CC4[C@@]3(CC[C@H](C4)O)C)O)O)C,BHQCQFFYRZLCQQ-XOGMJPLESA-N,0,3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
44629934,"2-[(1R,2R,3R,4R,5R,6R)-3-(Diaminomethylideneamino)-4-[(2R)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5?,6-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16?,17-,18-,21?/m0/s1",CC1C(C([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-YIFRGMIZSA-N,8,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
44629935,"2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2S,3R,4S,6R)-5-[(2S,4R,5S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28?,29+,30+,31-,32+,34+,35+,36+,37-,38?,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@@H](C([C@H](O2)C)O[C@H]3C[C@@]([C@H](C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-HRAVRIHDSA-N,11,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
44629990,"[(2R,3R,5R)-3,4-Diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate",370.31,C15H18N2O9,"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12-,13?,14-/m1/s1",CC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,AUFUWRKPQLGTGF-RWDKGTSBSA-N,5,-0.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,2,2
44630048,ManA(b1-4)L-GulA(a1-4)a-L-GulA,546.4,C18H26O19,"InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,16+,17+,18+/m0/s1",[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O,LCLHHZYHLXDRQG-HNQCOSDPSA-N,0,-6.1,2,2,NA,NA,NA,NA,NA,NA,118,118,NA,NA,NA,NA,NA,NA,2,4
44630107,"(2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol",154.25,C10H18O,"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10?/m1/s1",CC1([C@@H]2CCC1([C@H](C2)O)C)C,DTGKSKDOIYIVQL-HHCGNCNQSA-N,11,2.7,9,1,NA,1,NA,10,NA,NA,567,63,NA,63,NA,631,NA,NA,4,21
44630108,"L-Bornyl acetate, 95%",196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12?/m1/s1",CC(=O)O[C@H]1C[C@H]2CCC1(C2(C)C)C,KGEKLUUHTZCSIP-WFCWDVHWSA-N,6,3.3,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
44630212,Crocetin digentiobiosyl ester,977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43?,44?/m1/s1",C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)OC1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)OC3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\\C,SEBIKDIMAPSUBY-IKPIERSTSA-N,10,-2.5,42,6,1,19,NA,43,4,NA,2477,354,59,1121,NA,2536,236,NA,6,115
44630229,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6S,7R,8R,9S,12S,13S,15R,16S,18S)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56+/m1/s1",C[C@@H]1CC[C@]2([C@@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-ZMUFYSAGSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
44630346,Xyloglucan Heptasaccharide,1062.9,C39H66O33,"InChI=1S/C39H66O33/c40-1-11-30(20(49)23(52)33(59)66-11)70-38-28(57)21(50)32(14(68-38)7-65-36-26(55)17(46)10(43)4-62-36)72-39-29(58)22(51)31(13(69-39)6-64-35-25(54)16(45)9(42)3-61-35)71-37-27(56)19(48)18(47)12(67-37)5-63-34-24(53)15(44)8(41)2-60-34/h8-59H,1-7H2",C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)COC6C(C(C(CO6)O)O)O)COC7C(C(C(CO7)O)O)O)O)O)O)O)O)O,PZUPAGRIHCRVKN-UHFFFAOYSA-N,3,-14.2,2,1,NA,1,NA,1,NA,NA,145,73,NA,73,NA,73,NA,NA,4,5
44630495,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-GYPWPFDFSA-N,9,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
44631816,13-Desmethyl spirolide C,694,C42H63NO7,"InChI=1S/C42H63NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20,27-29,31-32,34-36,44,46H,1,8-19,21-24H2,2-7H3/b26-20+/t27-,28-,29-,31-,32-,34-,35-,36-,39+,40+,41+,42+/m0/s1",C[C@H]1C[C@H](OC1=O)C2=C([C@@H]3/C=C(/[C@H](C[C@@H]4CC[C@]5(O4)CC[C@@]6(O5)[C@](CC[C@H](O6)CC(=C)CCCC7=NC[C@@H]([C@H](C[C@]37CC2)C)C)(C)O)O)\\C)C,ZYHQDUISTPEIAX-CHFLCUNXSA-N,8,4.6,3,2,NA,NA,NA,2,NA,NA,236,157,NA,NA,NA,157,NA,NA,3,7
44631890,Ketone Ester,176.21,C8H16O4,"InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1",C[C@H](CCOC(=O)C[C@@H](C)O)O,AOWPVIWVMWUSBD-RNFRBKRXSA-N,6,-0.1,11,3,NA,4,NA,5,NA,NA,799,218,NA,291,NA,363,NA,NA,4,23
44631912,Ribociclib,434.5,C23H30N8O,"InChI=1S/C23H30N8O/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28)",CN(C)C(=O)C1=CC2=CN=C(N=C2N1C3CCCC3)NC4=NC=C(C=C4)N5CCNCC5,RHXHGRAEPCAFML-UHFFFAOYSA-N,13,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
44633738,ProINDY,277.34,C14H15NO3S,"InChI=1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7-",CCN\\1C2=C(C=CC(=C2)OC(=O)C)S/C1=C\\C(=O)C,RLEOCVDWLAYGRX-AUWJEWJLSA-N,3,2.3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
44634639,"(1S,2S,3Z,7R,11E,13R,15R)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7-/t11-,12+,13-,14+,15+/m1/s1",C[C@@H]1CCC/C=C/[C@H]2C[C@H](C[C@@H]2[C@H](/C=C\\C(=O)O1)O)O,KQNZDYYTLMIZCT-MCEJQGQESA-N,6,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
44634642,"(4R,6S,8S,9E,11Z)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2-,5-3+/t9-,14+,15+/m1/s1",C[C@@H]1C[C@H]2[C@@H](O2)/C=C/C=C\\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-PYEARERXSA-N,7,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
44634687,"(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20Z,22S,25R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15-,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",CC[C@H]/1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-NRGNUBCUSA-N,6,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
44660172,"(1R,2R,5R,7R,8S,13R,16S,17R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13?,15-,16-,17+,18?,19-,20+,21-,22+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2CC(C31)[C@@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-NQZGNCTHSA-N,4,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
44660542,"[(1S,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19-,20+,21?,22+,23+,24?,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@H]3[C@@H](C4[C@@]5(CN([C@H]3[C@]4([C@H](C[C@H]5O)OC)C6C1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)C)COC)OC,XUHJBXVYNBQQBD-FPFAUHQJSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
44665678,"4-[(E)-2-[2-[2-[2-(2-Fluoranylethoxy)ethoxy]ethoxy]-1,2-dihydropyridin-5-yl]ethenyl]-N-methylaniline",361.4,C20H27FN2O3,"InChI=1S/C20H27FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,20,22-23H,10-15H2,1H3/b3-2+/i21-1",CNC1=CC=C(C=C1)/C=C/C2=CNC(C=C2)OCCOCCOCC[18F],XUQBWAQLCGCAHW-CRYLGTRXSA-N,2,3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
44715324,Cytohalasin D,507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22?,23-,24+,25-,26+,29+,30+/m0/s1",C[C@H]1C/C=C/C2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-FJUULPFHSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
44715463,"NCGC00347403-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 6-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside",594.6,C30H42O12,"InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22?,23-,24-,25+,26-,27+,28-,29+,30-/m1/s1",C1[C@@]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O,JLMGCBFIPZDHLZ-JKHMXVTDSA-N,5,1.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
44719547,beta-D,213.27,C11H17NO3,"InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/i4D2",[2H]C([2H])(CN)C1=CC(=C(C(=C1)OC)OC)OC,RHCSKNNOAZULRK-APZFVMQVSA-N,4,0.7,11,4,NA,2,NA,13,1,NA,528,192,NA,96,NA,624,48,NA,5,31
44719613,Propynyl,235.28,C13H17NO3,"InChI=1S/C13H17NO3/c1-4-7-17-13-11(15-2)8-10(5-6-14)9-12(13)16-3/h1,8-9H,5-7,14H2,2-3H3",COC1=CC(=CC(=C1OCC#C)OC)CCN,KNIWBMMJSJHUJB-UHFFFAOYSA-N,4,0.8,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
44814423,Ertugliflozin,436.9,C22H25ClO7,"InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1",CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl,MCIACXAZCBVDEE-CUUWFGFTSA-N,15,1.7,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
44815683,Flutafuranol (18F),257.25,C14H11FN2O2,"InChI=1S/C14H11FN2O2/c1-16-13-5-3-10(14(15)17-13)12-7-8-6-9(18)2-4-11(8)19-12/h2-7,18H,1H3,(H,16,17)/i15-1",CNC1=NC(=C(C=C1)C2=CC3=C(O2)C=CC(=C3)O)[18F],MYNQXTDIPMCJCR-HUYCHCPVSA-N,6,3.3,11,5,NA,NA,NA,2,NA,NA,931,423,NA,NA,NA,169,NA,NA,3,18
44826349,"(1R)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/t10?,15-/m1/s1",CC=C1C2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-GENIYJEYSA-N,7,0,243,44,NA,2,NA,40,NA,1,15078,2730,NA,124,NA,2482,NA,62,5,330
44828481,"(E,E)-1-Bromo-2,5-bis-(4-hydroxystyryl)benzene",393.3,C22H17BrO2,"InChI=1S/C22H17BrO2/c23-22-15-18(2-1-16-5-11-20(24)12-6-16)4-10-19(22)9-3-17-7-13-21(25)14-8-17/h1-15,24-25H/b2-1+,9-3+",C1=CC(=CC=C1/C=C/C2=CC(=C(C=C2)/C=C/C3=CC=C(C=C3)O)Br)O,OXPHQQMZTXMEGO-RJTULKDBSA-N,8,6.4,2,NA,NA,2,NA,2,NA,NA,186,NA,NA,186,NA,186,NA,NA,3,6
44828492,5-Chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide,409.9,C24H28ClN3O,"InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)",CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4,AHFZDNYNXFMRFQ-UHFFFAOYSA-N,8,6,NA,NA,1,NA,NA,2,NA,NA,NA,NA,85,NA,NA,171,NA,NA,2,3
45006071,Cevadin,591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32+/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-WEWWNPNQSA-N,5,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,133,66,NA,3,4
45006101,"(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,9S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23?,24-,25-,26-,27+,28-,29+,30+,31-,32?,33-,34+,37+,38-,39+,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C(C5[C@H](CC4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-XWJCTJPOSA-N,5,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
45006102,Pharmakon1600-01505032,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13?,14-,15+,16-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-DAWBJHCGSA-N,14,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
45027864,Alyssonoside,770.7,C35H46O19,"InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,25-,26+,27+,28+,29+,30+,31?,32+,33-,34?,35?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O,BVFLJHVBTFJPHJ-WDMJVSCCSA-N,4,-1.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
45029742,"Hematoxylin, 85%, pure, certified",302.28,C16H14O6,"InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13?,16-/m0/s1",C1C2=CC(=C(C=C2C3[C@]1(COC4=C3C=CC(=C4O)O)O)O)O,WZUVPPKBWHMQCE-VYIIXAMBSA-N,10,1.2,211,71,9,57,1,272,25,11,7255,2441,309,1960,34,9353,860,378,8,657
45039613,CID 45039613,482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25?/m0/s1",COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,FDQAOULAVFHKBX-LRNALIEASA-N,5,2.4,3,NA,NA,2,NA,NA,NA,NA,244,NA,NA,162,NA,NA,NA,NA,2,5
45039617,"Itraconazole, 99%",710.7,C35H38Cl2N8O4,"InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1/i1D3,3D2",[2H]C([2H])([2H])C([2H])([2H])C(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl,VHVPQPYKVGDNFY-VXTATNQMSA-N,11,5.7,1,NA,NA,1,NA,1,NA,NA,43,NA,NA,43,NA,43,NA,NA,3,3
45040023,Nifedipine D6,352.37,C17H18N2O6,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3/i3D3,4D3",[2H]C([2H])([2H])OC(=O)C1=C(NC(=C(C1C2=CC=CC=C2[N+](=O)[O-])C(=O)OC([2H])([2H])[2H])C)C,HYIMSNHJOBLJNT-LIJFRPJRSA-N,3,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45040443,N-Acetyl-S-{[4-(methanesulfinyl)butyl]carbamothioyl}-D-cysteine,340.5,C11H20N2O4S3,"InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)",CC(=O)NC(CSC(=S)NCCCCS(=O)C)C(=O)O,IIHBKTCHILXGOT-UHFFFAOYSA-N,3,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
45040613,Trifluoperazine-d3 Dihydrochloride,410.5,C21H24F3N3S,"InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/i1D3",[2H]C([2H])([2H])N1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,ZEWQUBUPAILYHI-FIBGUPNXSA-N,0,5,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,2,2
45050658,Acetyloleanolic acid,498.7,C32H50O4,"InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22?,23-,24?,25?,29?,30?,31?,32?/m0/s1",CC(=O)OC1CCC2([C@H](C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)C,RIXNFYQZWDGQAE-WVFFYYHBSA-N,1,8.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
45073394,"(1R,3S,5Z)-5-[(2E)-2-[(1R,7Ar)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25?,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CCC\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-VXPHABEJSA-N,7,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
45073431,"[(4E,6E,8S,9S,10E,12S,13R,14S,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m0/s1",C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-SMLPPETDSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
45073667,"(1S,3Z)-3-[(2E)-2-[(1R,7Ar)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26?,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C,KJKIIUAXZGLUND-YOSVZNIJSA-N,5,6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
45078402,"1H-Imidazo[4,5-F]quinazoline",170.17,C9H6N4,"InChI=1S/C9H6N4/c1-2-8-9(13-5-12-8)6-3-10-4-11-7(1)6/h1-5H,(H,12,13)",C1=CC2=NC=NC=C2C3=C1NC=N3,SVDBONWIXMGDMM-UHFFFAOYSA-N,3,1.1,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,NA,NA,NA,NA,NA,1,2
45101433,"(1R,4S)-3-(4-Methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid",268.31,C13H20N2O4,"InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9+,10?,11?/m0/s1",CN1CCN(CC1)C(=O)C2[C@@H]3CC[C@H](C2C(=O)O)O3,JUQMLSGOTNKJKI-IZUQBHJASA-N,9,-3,NA,1,1,1,NA,2,NA,NA,NA,75,75,75,NA,151,NA,NA,4,5
45102612,3-Isobutyryl-1-(2-oxo-3-(4-phenoxyphenoxy)propyl)-1H-indole-5-carboxylic acid,471.5,C28H25NO6,"InChI=1S/C28H25NO6/c1-18(2)27(31)25-16-29(26-13-8-19(28(32)33)14-24(25)26)15-20(30)17-34-21-9-11-23(12-10-21)35-22-6-4-3-5-7-22/h3-14,16,18H,15,17H2,1-2H3,(H,32,33)",CC(C)C(=O)C1=CN(C2=C1C=C(C=C2)C(=O)O)CC(=O)COC3=CC=C(C=C3)OC4=CC=CC=C4,HTOJZPHWNDZOPQ-UHFFFAOYSA-N,6,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
45102710,Jnj-42041935,346.65,C12H6ClF3N4O3,"InChI=1S/C12H6ClF3N4O3/c13-6-1-7-8(2-9(6)23-12(14,15)16)19-11(18-7)20-4-5(3-17-20)10(21)22/h1-4H,(H,18,19)(H,21,22)",C1=C2C(=CC(=C1Cl)OC(F)(F)F)N=C(N2)N3C=C(C=N3)C(=O)O,FXHHASJVTYRJHH-UHFFFAOYSA-N,8,3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
45103530,CID 45103530,268.31,C15H9FN2S,"InChI=1S/C15H9FN2S/c1-9-18-14-7-11(2-3-15(14)19-9)12-4-10(8-17)5-13(16)6-12/h2-7H,1H3",CC1=NC2=C(S1)C=CC(=C2)C3=CC(=CC(=C3)C#N)F,WDHYUBIJZHYUOV-UHFFFAOYSA-N,3,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
45109773,"(3R,6S,11S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23?,24+,25+,27-,28+,29-,30?/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CCC5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-KFRVGAGSSA-N,3,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
45109793,beta-Nicotinamide adenine dinucleotide 2'-phosphate reduced,745.4,C21H30N7O17P3,"InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11?,13-,14+,15-,16+,20-,21+/m1/s1",C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC3[C@@H]([C@@H]([C@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O,ACFIXJIJDZMPPO-LDBYJUDISA-N,1,-6.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
45109807,"(2R,3S,4S,5R)-2-(Hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol",342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O,GUBGYTABKSRVRQ-LUOHZERUSA-N,7,-4.7,19,NA,1,1,NA,13,1,NA,962,NA,51,51,NA,658,51,NA,5,35
45109818,"[[(3S,4R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",664.4,C21H28N7O14P2,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11?,13?,14-,15?,16-,20-,21?/m1/s1",C1=CC(=C[N+](=C1)[C@H]2C(C([C@H](O2)COP(=O)(O)OP(=O)(O)OCC3[C@H]([C@H](C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-VUFROPGQSA-O,0,-5.9,4,NA,NA,2,NA,8,NA,NA,284,NA,NA,142,NA,569,NA,NA,3,14
45111216,3-[4-(3-Trifluoromethyl-phenyl)-piperazin-1-yl]-dihydrofuran-2-one,314.3,C15H17F3N2O2,"InChI=1S/C15H17F3N2O2/c16-15(17,18)11-2-1-3-12(10-11)19-5-7-20(8-6-19)13-4-9-22-14(13)21/h1-3,10,13H,4-9H2",C1COC(=O)C1N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F,MAHBIUDTZHOGOI-UHFFFAOYSA-N,2,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
45114068,Pharmakon1600-01300027,875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39?,40+,41-,42-,43+,44?,45+,47+,48+/m0/s1",CCC(C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-ONDMGMIHSA-N,12,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
45115620,"3,5-Dichloro-N-[[(1S,5R)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]benzamide",369.3,C19H26Cl2N2O,"InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15?,16-,17+",CC(C)(C)CCN1C[C@@H]2[C@H](C1)C2CNC(=O)C3=CC(=CC(=C3)Cl)Cl,GSJIGYLGKSBYBC-ALOPSCKCSA-N,8,4.9,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,173,NA,NA,173,NA,2,4
45122636,4-Methoxybenzofuran-6-ol,164.16,C9H8O3,"InChI=1S/C9H8O3/c1-11-8-4-6(10)5-9-7(8)2-3-12-9/h2-5,10H,1H3",COC1=CC(=CC2=C1C=CO2)O,HHDKMGSELKNURM-UHFFFAOYSA-N,2,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
45140377,"4-(4-(2-((5-Hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)piperazin-1-yl)quinolin-8-ol",460.6,C28H36N4O2,"InChI=1S/C28H36N4O2/c1-2-13-31(22-9-10-23-21(20-22)5-3-7-26(23)33)17-14-30-15-18-32(19-16-30)25-11-12-29-28-24(25)6-4-8-27(28)34/h3-8,11-12,22,33-34H,2,9-10,13-20H2,1H3",CCCN(CCN1CCN(CC1)C2=C3C=CC=C(C3=NC=C2)O)C4CCC5=C(C4)C=CC=C5O,SWEZRIWMOXWKPT-UHFFFAOYSA-N,6,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
45155433,6-Chloro-N-[2-(diethylamino)-2-phenylethyl]-4-oxo-4H-chromene-2-carboxamide,398.9,C22H23ClN2O3,"InChI=1S/C22H23ClN2O3/c1-3-25(4-2)18(15-8-6-5-7-9-15)14-24-22(27)21-13-19(26)17-12-16(23)10-11-20(17)28-21/h5-13,18H,3-4,14H2,1-2H3,(H,24,27)",CCN(CC)C(CNC(=O)C1=CC(=O)C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3,QQNKHEQNUVRSAX-UHFFFAOYSA-N,1,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
45157584,Methoxypolyethylene glycol amine,193.24,C8H19NO4,"InChI=1S/C8H19NO4/c1-10-4-5-12-8-13-7-6-11-3-2-9/h2-9H2,1H3",COCCOCOCCOCCN,PGZJALDAIOPWCI-UHFFFAOYSA-N,1,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
45168044,"3-((2-Methoxynaphthalen-1-yl)methyl)-7-((pyridin-3-ylmethyl)amino)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3h)-one",482.6,C28H26N4O2S,"InChI=1S/C28H26N4O2S/c1-34-24-11-8-19-6-2-3-7-21(19)23(24)16-32-17-31-27-26(28(32)33)22-10-9-20(13-25(22)35-27)30-15-18-5-4-12-29-14-18/h2-8,11-12,14,17,20,30H,9-10,13,15-16H2,1H3",COC1=C(C2=CC=CC=C2C=C1)CN3C=NC4=C(C3=O)C5=C(S4)CC(CC5)NCC6=CN=CC=C6,UEJBOCXPGHSONP-UHFFFAOYSA-N,7,4.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
45203242,2-[[(1-Cyclopentyl-3-piperidyl)methyl-[2-(1-piperidyl)ethyl]amino]methyl]phenol,399.6,C25H41N3O,"InChI=1S/C25H41N3O/c29-25-13-5-2-10-23(25)21-27(18-17-26-14-6-1-7-15-26)19-22-9-8-16-28(20-22)24-11-3-4-12-24/h2,5,10,13,22,24,29H,1,3-4,6-9,11-12,14-21H2",C1CCN(CC1)CCN(CC2CCCN(C2)C3CCCC3)CC4=CC=CC=C4O,OJECQTWICQJBSV-UHFFFAOYSA-N,2,4.3,1,NA,1,1,NA,4,1,NA,61,NA,61,61,NA,245,61,NA,5,8
45254510,"(5s)-7-(2-Fluoropyridin-3-Yl)-3-[(3-Methyloxetan-3-Yl)ethynyl]spiro[chromeno[2,3-B]pyridine-5,4'-[1,3]oxazol]-2'-Amine",442.4,C25H19FN4O3,"InChI=1S/C25H19FN4O3/c1-24(12-31-13-24)7-6-15-9-19-22(29-11-15)33-20-5-4-16(17-3-2-8-28-21(17)26)10-18(20)25(19)14-32-23(27)30-25/h2-5,8-11H,12-14H2,1H3,(H2,27,30)/t25-/m0/s1",CC1(COC1)C#CC2=CC3=C(N=C2)OC4=C([C@@]35COC(=N5)N)C=C(C=C4)C6=C(N=CC=C6)F,GKKFBOARESVMBW-VWLOTQADSA-N,9,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
45255840,Dutetrabenazine,323.5,C19H27NO3,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/i3D3,4D3",[2H]C([2H])([2H])OC1=C(C=C2C3CC(=O)C(CN3CCC2=C1)CC(C)C)OC([2H])([2H])[2H],MKJIEFSOBYUXJB-LIJFRPJRSA-N,3,2.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
45259165,3-Hydroxy-2-methylpropanoyl-CoA,853.6,C25H42N7O18P3S,"InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13?,14-,17-,18-,19+,23-/m1/s1",CC(CO)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,WWEOGFZEFHPUAM-MIZDRFBCSA-N,7,-5.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,3
45266826,Mephedrone,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3",CC1=CC=C(C=C1)C(=O)C(C)NC,YELGFTGWJGBAQU-UHFFFAOYSA-N,14,2,NA,NA,NA,1,NA,1,2,NA,NA,NA,NA,62,NA,62,125,NA,3,4
45267628,beta-Cyclodextrin;,1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,19-,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+/m0/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-UOFYCTJFSA-N,8,-15,37,3,2,19,NA,35,3,NA,1885,153,102,968,NA,1783,153,NA,6,99
45269012,20-Methylspirolide G,691.9,C42H61NO7,"InChI=1S/C42H61NO7/c1-25-11-12-31-13-18-41(49-31)23-47-24-42(38(41)45)39(7,46)16-15-34(50-42)26(2)9-8-10-36-40(21-28(4)29(5)22-43-36)17-14-32(30(6)33(40)19-25)35-20-27(3)37(44)48-35/h19-20,28-29,31,33-35,38,45-46H,2,8-18,21-24H2,1,3-7H3/b25-19+/t28-,29-,31+,33-,34-,35-,38+,39+,40+,41+,42-/m0/s1",C[C@H]1C[C@]23CCC(=C([C@@H]2/C=C(/CC[C@@H]4CC[C@@]5(O4)COC[C@]6([C@@H]5O)[C@](CC[C@H](O6)C(=C)CCCC3=NC[C@@H]1C)(C)O)\\C)C)[C@@H]7C=C(C(=O)O7)C,XKJFONUIPWDRRH-SMDJLOIESA-N,3,3.7,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
45273285,13-Desmethylspirolide C,691.9,C42H61NO7,"InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20+/t28-,29-,31-,32-,34-,35-,36-,39+,40+,41+,42+/m0/s1",C[C@H]1C[C@]23CCC(=C([C@@H]2/C=C(/[C@H](C[C@@H]4CC[C@]5(O4)CC[C@@]6(O5)[C@](CC[C@H](O6)CC(=C)CCCC3=NC[C@@H]1C)(C)O)O)\\C)C)[C@@H]7C=C(C(=O)O7)C,TWYUDVVIPSUDIG-ATTOJWKXSA-N,5,4.6,2,1,NA,NA,NA,1,NA,NA,155,77,NA,NA,NA,77,NA,NA,3,4
45276048,"N-(4-Chlorophenyl)-N-ethyl-2-[(Z)-1,3,3,3-tetrafluoro-2-(4-methylphenyl)prop-1-enoxy]acetamide",415.8,C20H18ClF4NO2,"InChI=1S/C20H18ClF4NO2/c1-3-26(16-10-8-15(21)9-11-16)17(27)12-28-19(22)18(20(23,24)25)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3/b19-18+",CCN(C1=CC=C(C=C1)Cl)C(=O)CO/C(=C(\\C2=CC=C(C=C2)C)/C(F)(F)F)/F,QHURNDWKHGJKOR-VHEBQXMUSA-N,3,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45278176,"(2S)-2-[(3E)-4,8-Dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol",326.5,C22H30O2,"InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m0/s1",CC1=CC(=C2C=C[C@](OC2=C1)(C)CC/C=C(\\C)/CCC=C(C)C)O,WQOSNKWCIQZRGH-BPNKPRMTSA-N,3,6.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
45279370,Gly-Ile-Phe,335.4,C17H25N3O4,"InChI=1S/C17H25N3O4/c1-3-11(2)15(20-14(21)10-18)16(22)19-13(17(23)24)9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10,18H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)/t11-,13-,15-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CN,FCKPEGOCSVZPNC-WHOFXGATSA-N,3,-2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
45279963,Skepinone-L,425.4,C24H21F2NO4,"InChI=1S/C24H21F2NO4/c25-16-4-8-23(22(26)10-16)27-17-5-7-20-15(9-17)2-1-14-3-6-19(11-21(14)24(20)30)31-13-18(29)12-28/h3-11,18,27-29H,1-2,12-13H2/t18-/m1/s1",C1CC2=C(C=CC(=C2)NC3=C(C=C(C=C3)F)F)C(=O)C4=C1C=CC(=C4)OC[C@@H](CO)O,HXMGCTFLLWPVFM-GOSISDBHSA-N,8,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
45281170,Ubiquinol-9,797.2,C54H84O4,"InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+",CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C,NPCOQXAVBJJZBQ-WJNLUYJISA-N,6,18.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
45356238,"9-Hydroxy-6-oxo-6H-[1]benzofuro[3,2-c][1]benzopyran-3-yl beta-D-glucopyranoside",430.4,C21H18O10,"InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2/t14-,16-,17+,18-,21-/m1/s1",C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O,JSKGNHCHUPJTOQ-YUZRNDJPSA-N,3,1,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,2,2
45356262,"[(3E,5S,6S,7S,8R,9S,11E,13S,14S,15S,16E,18S)-8,14,18-Trihydroxy-19-[(2S,3R,4S,5R)-4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl]-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate",593.8,C33H55NO8,"InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/b12-11+,14-13+,18-15+/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1",C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C/[C@H](C)[C@@H]([C@@H](C)/C=C(\\C)/C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=C/C=C)OC(=O)N)O)O)O,AADVCYNFEREWOS-MUNYCANFSA-N,4,5.4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
45356271,"(2R)-3-[(2R,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4As,6S,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39-,41-,42+,43+,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-WUXSEAQRSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
45356272,"(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17S)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18+,19+,20+,21+,23-,24-/m1/s1",C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-MRTJDRMOSA-N,4,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
45356919,Asiaticoside A,975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-CIZDPPTDSA-N,5,-1.2,5,1,NA,2,NA,7,1,NA,360,72,NA,144,NA,504,72,NA,5,16
45356931,"(2S,3S,4S,5R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,6Ar,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21?,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34?,35-,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-NAHKFLTQSA-N,11,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
45356936,"Methyl (1R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37?,38?,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9C7[C@@](C=CC9)([C@H]([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-OODZKTKCSA-N,1,2.8,3,3,NA,NA,NA,2,NA,NA,170,170,NA,NA,NA,113,NA,NA,3,8
45356963,"1H-Indole, 2-(2-((3,5-dimethyl-1H-pyrrol-2-yl)methylene)-3-methoxy-2H-pyrrol-5-yl)-",317.4,C20H19N3O,"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17-,19-10?",CC1=CC(=C(N1)C=C2C(=C/C(=C/3\\C=C4C=CC=CC4=N3)/N2)OC)C,CVCLJVVBHYOXDC-OBPOFPIRSA-N,7,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
45357041,"(2S,4R)-N-[(1R)-2-Chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12+,13+,14-,15-,16?,18-/m1/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,KDLRVYVGXIQJDK-ZUWRKQLMSA-N,10,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
45357129,"[(7S,9E,11S,12R,13S,14R,15R,16R,18S,19E,21Z)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate",695.8,C37H45NO12,"InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29?,30+,33+,37-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](C1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C,BTVYFIMKUHNOBZ-SMLYLIIYSA-N,5,4.1,1,1,NA,NA,NA,1,NA,NA,81,81,NA,NA,NA,81,NA,NA,3,3
45357147,Ino]-3-hydroxy-1-oxobutan-2-yl}amino)-1-oxobutan-2-yl]-,1155.4,C52H98N16O13,"InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)",CCC(C)CCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)C(C)O,YKQOSKADJPQZHB-UHFFFAOYSA-N,11,-3.3,1,NA,NA,NA,NA,1,NA,NA,46,NA,NA,NA,NA,46,NA,NA,2,2
45357149,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41?,52?,53",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-QAEZXAOSSA-N,0,-3.9,2,1,NA,1,NA,NA,NA,NA,120,60,NA,60,NA,NA,NA,NA,3,4
45357367,"1-Methyl-1-nitroso-3-[(2R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4?,5-,6-,7-/m1/s1",CN(C(=O)NC1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-UHEPRFFZSA-N,10,-1.4,602,228,2,20,NA,447,3,NA,20485,7758,68,681,NA,15210,102,NA,6,1302
45357373,d-Galac-tosamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2?,3-,4-,5?,6?/m0/s1",C(C1[C@@H](C([C@@H](C(O1)O)N)O)O)O,MSWZFWKMSRAUBD-UZJJNQGWSA-N,2,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
45357796,Unii-R43D2573WO,563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39+/m1/s1",CCC(=O)O[C@H](C(C)C)O[P@@](=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-FLODCBCLSA-N,7,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
45357887,Arthemeter,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16?/m1/s1",C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-LJXHFVHTSA-N,11,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
45357932,"[2-[(6S,10R,11S,13S,17R)-11,17-Dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16?,17?,19-,21?,22-,23-,24-/m0/s1",C[C@H]1CC2C3CC[C@@]([C@]3(C[C@@H](C2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,PLBHSZGDDKCEHR-UFBGDBPHSA-N,7,2.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,1,4
45358012,"(1R,6R,8S,9R,10S,13S,16R,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9-,10-,11+,15?,17?,18?,19+,20+/m0/s1",C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,LMEHVEUFNRJAAV-SVUJFZTISA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
45358013,"6-[2-[[(3S,4Ar,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,34?,35?,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-AUCBUWBASA-N,12,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
45358103,"[(1S,4R,5R,7S,8R,9R,10R,13R,16S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20?,21-,22?,23-,24-,25?,26+,27-,28+,29?,31-,32+,33-,34+/m0/s1",CCN1C[C@@]2(C(C[C@@H]([C@]34[C@H]1[C@H]([C@@H](C23)OC)[C@]5([C@H](C([C@]6(CC4C5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-UHVGQKBVSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
45358104,"[(2R,3R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27?,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-RGPIVSQRSA-N,5,-0.5,9,NA,NA,2,NA,9,NA,NA,579,NA,NA,129,NA,579,NA,NA,3,20
45358106,Aloperin,232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13-,14-,15-/m1/s1",C1CCN2C[C@H]3CC([C@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-KBUZWXASSA-N,5,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
45358120,"4-[[(1R)-6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31?,32-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)OC)OC,AQASRZOCERRGBL-IADGFXSZSA-N,6,6.7,8,NA,NA,NA,NA,2,NA,NA,585,NA,NA,NA,NA,146,NA,NA,2,10
45358130,"(2S,3S,4S,5R)-6-[(3R,4S,5S,6S)-2-[[(3S,4Ar,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34?,35?,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-PRRWZLHVSA-N,11,3.7,6,3,NA,5,NA,11,1,NA,329,164,NA,274,NA,603,55,NA,5,26
45358131,"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19?,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-DPTDPGGASA-N,6,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
45358136,"7-[(2R,3S,4R,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-BRZCDTLOSA-N,7,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
45358138,"7-[(3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26+,27-,28?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-VJROLDEYSA-N,3,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
45358139,"(1S,2S,10S,11R,15S,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,15-,16-,18+,19?,20?/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H](C(C45[C@H]2CCC([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-OCDHESAFSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
45358140,"[(3R,5R,6R,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19?,20+,21?,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-GZDYEVMQSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
45358148,"(2R,3S,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-[[(1S,2S,4S,5R,8R,9R,10S,13S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,24?,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35+,37+,38+,39-,40+,41-,42?/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4(C3C=CC56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O,KYWSCMDFVARMPN-VEIYWVLQSA-N,5,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
45358152,CID 45358152,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28?,31+,32?/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H](C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-VMMVQYFTSA-N,4,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
45358158,"Methyl (10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37?,38?,39-,42+,43-,44?,45+,46+/m1/s1",CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7[C@@](C=CC9)([C@H]([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-DLBZMDDPSA-N,10,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
45358174,"2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23?,24+,25-,26-,27?,28?,29?,30-,31?,33+,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-PQYCQOKPSA-N,5,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,302,NA,NA,1,4
45358438,"4-[2-Hydroxy-1-[(Z)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoic acid",398.5,C24H30O5,"InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12-",CC#CCC(C)C(/C=C\\C1C(CC2C1C3=CC=CC(=C3O2)CCCC(=O)O)O)O,CTPOHARTNNSRSR-SEYXRHQNSA-N,6,3.2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
45358767,"(9R)-7-[(2S,4R,5R,6R)-4-Amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19?,21-,22-,31+,32-/m1/s1",C[C@@H]1[C@@H]([C@@H](C[C@H](O1)OC2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,KMSKQZKKOZQFFG-CBIZWKIZSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
45359047,"[(3E,8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trideuterioacetate",372.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1/i3D3",[2H]C([2H])([2H])C(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/O)/CC[C@H]34)CC)C#C,KIQQMECNKUGGKA-ASDLVFBPSA-N,10,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
45359300,"1,8-Dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one",218.2,C12H10O4,"InChI=1S/C12H10O4/c13-6-2-1-3-8-10(6)12(15)11-7(14)4-5-9(11)16-8/h1-3,7,13-14H,4-5H2",C1CC2=C(C1O)C(=O)C3=C(C=CC=C3O2)O,MVZRYONJHYTQGJ-UHFFFAOYSA-N,1,1.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
45360375,Scropolioside B,810.8,C41H46O17,"InChI=1S/C41H46O17/c1-21-33(54-27(45)15-13-23-9-5-3-6-10-23)35(55-28(46)16-14-24-11-7-4-8-12-24)36(52-22(2)44)40(51-21)56-34-25-17-18-50-38(29(25)41(20-43)37(34)58-41)57-39-32(49)31(48)30(47)26(19-42)53-39/h3-18,21,25-26,29-40,42-43,47-49H,19-20H2,1-2H3/b15-13+,16-14+/t21-,25+,26+,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)OC(=O)/C=C/C7=CC=CC=C7,PCHWYSGBVKSPAM-VNWDAGECSA-N,5,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45376330,H2N-Cys-Leu-Pro-Phe-Phe-Asp-NH2,739.9,C36H49N7O8S,"InChI=1S/C36H49N7O8S/c1-21(2)16-28(42-32(47)24(37)20-52)36(51)43-15-9-14-29(43)35(50)41-27(18-23-12-7-4-8-13-23)34(49)40-26(17-22-10-5-3-6-11-22)33(48)39-25(31(38)46)19-30(44)45/h3-8,10-13,21,24-29,52H,9,14-20,37H2,1-2H3,(H2,38,46)(H,39,48)(H,40,49)(H,41,50)(H,42,47)(H,44,45)/t24-,25-,26-,27-,28-,29-/m0/s1",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CS)N,WLLSMSXIXKBYRJ-AQRCPPRCSA-N,1,-1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
45378543,3'-(3-Fluorophenyl)epibatidine,302.8,C17H16ClFN2,"InChI=1S/C17H16ClFN2/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8H2/t13-,14+,16+/m0/s1",C1C[C@@H]2[C@H](C[C@H]1N2)C3=CC(=C(N=C3)Cl)C4=CC(=CC=C4)F,NBISLTAKNJACAY-SQWLQELKSA-N,6,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45378545,3'-(3-Chlorophenyl)epibatidine,319.2,C17H16Cl2N2,"InChI=1S/C17H16Cl2N2/c18-12-3-1-2-10(6-12)15-7-11(9-20-17(15)19)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8H2/t13-,14+,16+/m0/s1",C1C[C@@H]2[C@H](C[C@H]1N2)C3=CC(=C(N=C3)Cl)C4=CC(=CC=C4)Cl,BQOFUHKUXADYRQ-SQWLQELKSA-N,6,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45378675,3'-(3-Aminophenyl)epibatidine,299.8,C17H18ClN3,"InChI=1S/C17H18ClN3/c18-17-15(10-2-1-3-12(19)6-10)7-11(9-20-17)14-8-13-4-5-16(14)21-13/h1-3,6-7,9,13-14,16,21H,4-5,8,19H2/t13-,14+,16+/m0/s1",C1C[C@@H]2[C@H](C[C@H]1N2)C3=CC(=C(N=C3)Cl)C4=CC(=CC=C4)N,SFKZKENSOFNBAT-SQWLQELKSA-N,6,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45378677,3'-(3-Dimethylaminophenyl)epibatidine,327.8,C19H22ClN3,"InChI=1S/C19H22ClN3/c1-23(2)15-5-3-4-12(8-15)17-9-13(11-21-19(17)20)16-10-14-6-7-18(16)22-14/h3-5,8-9,11,14,16,18,22H,6-7,10H2,1-2H3/t14-,16+,18+/m0/s1",CN(C)C1=CC=CC(=C1)C2=C(N=CC(=C2)[C@H]3C[C@@H]4CC[C@H]3N4)Cl,FTFGQJKAWBRVCG-YXJHDRRASA-N,6,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45382232,Gnetol,244.24,C14H12O4,"InChI=1S/C14H12O4/c15-10-6-9(7-11(16)8-10)4-5-12-13(17)2-1-3-14(12)18/h1-8,15-18H/b5-4+",C1=CC(=C(C(=C1)O)/C=C/C2=CC(=CC(=C2)O)O)O,DQULNTWGBBNZSC-SNAWJCMRSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
45479522,"3-[(3R,4R,5R,6S)-3,4,5-Trihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one",457.5,C26H23N3O5,"InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)O)O)O,FYQXRIMLEOPQQP-KBUURLSPSA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45479755,Epidihydroquinidine,326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14?,19+,20+/m0/s1",CC[C@H]1CN2CCC1C[C@@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-DMHQBCLBSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
45480545,1-(Sn-Glycero-3-phospho)-1D-myo-inositol,334.21,C9H19O11P,"InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/t3-,4?,5-,6+,7-,8-,9?/m1/s1",C([C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O)O,BMVUIWJCUQSHLZ-YFZGBAIXSA-N,4,-5.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,1,2
45480583,Scalarane,344.6,C25H44,"InChI=1S/C25H44/c1-17-9-10-20-23(5,18(17)2)15-12-21-24(6)14-8-13-22(3,4)19(24)11-16-25(20,21)7/h17-21H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,23-,24+,25+/m1/s1",CC1CCC2[C@@](C1C)(CCC3[C@]2(CCC4[C@@]3(CCCC4(C)C)C)C)C,GVFFAMRIFGYUEO-NWZCTALXSA-N,4,9.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
45480617,gamma-d-Glutamyl-meso-diaminopimelic acid,319.31,C12H21N3O7,"InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8+/m0/s1",C(C[C@@H](C(=O)O)N)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N,QIFGMZZTJRULMA-XLPZGREQSA-N,6,-6.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
45483949,Int-777,450.7,C27H46O5,"InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1",CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3C[C@@H]([C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)C[C@H](C)C(=O)O)C)O)C)O,NPBCMXATLRCCLF-IRRLEISYSA-N,8,4.9,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
45484303,5-(Morpholin-4-yl)-N-[4-(pyridin-3-yl)phenyl]pentanamide,339.4,C20H25N3O2,"InChI=1S/C20H25N3O2/c24-20(5-1-2-11-23-12-14-25-15-13-23)22-19-8-6-17(7-9-19)18-4-3-10-21-16-18/h3-4,6-10,16H,1-2,5,11-15H2,(H,22,24)",C1COCCN1CCCCC(=O)NC2=CC=C(C=C2)C3=CN=CC=C3,XCHIZTUBUXZESJ-UHFFFAOYSA-N,7,2,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
45484639,Schisanwilsonin G,524.6,C29H32O9,"InChI=1S/C29H32O9/c1-15-12-17-13-19(30)24(35-4)23(31)21(17)22-18(14-20(34-3)25(36-5)26(22)37-6)27(29(15,2)33)38-28(32)16-10-8-7-9-11-16/h7-11,13-15,27,30-31,33H,12H2,1-6H3/t15-,27-,29+/m0/s1",C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]([C@]1(C)O)OC(=O)C4=CC=CC=C4)OC)OC)OC)O)OC)O,VRAYGCUPLPYJCI-MCDTYSSMSA-N,2,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45485177,4-[(E)-2-[4-(6-Fluorohexoxy)phenyl]ethenyl]-N-methylaniline,327.4,C21H26FNO,"InChI=1S/C21H26FNO/c1-23-20-12-8-18(9-13-20)6-7-19-10-14-21(15-11-19)24-17-5-3-2-4-16-22/h6-15,23H,2-5,16-17H2,1H3/b7-6+",CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCCCCCF,SRAKOTPBRHFCNM-VOTSOKGWSA-N,5,5.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
45485695,"Methyl 11-[1-[2-[4-(quinolin-2-ylmethoxy)phenyl]ethyl]piperidin-4-ylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate",583.7,C37H36N4O3,"InChI=1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3/i1-1",[11CH3]OC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6,TULGGJGJQXESOO-BJUDXGSMSA-N,3,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
45486330,"(6S)-6-N-[2-(4-Isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine",450.6,C25H34N6S,"InChI=1S/C25H34N6S/c1-2-11-30(20-7-8-22-23(18-20)32-25(26)28-22)15-12-29-13-16-31(17-14-29)24-21-6-4-3-5-19(21)9-10-27-24/h3-6,9-10,20H,2,7-8,11-18H2,1H3,(H2,26,28)/t20-/m0/s1",CCCN(CCN1CCN(CC1)C2=NC=CC3=CC=CC=C32)[C@H]4CCC5=C(C4)SC(=N5)N,SNMHDHJEXUFVCO-FQEVSTJZSA-N,7,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
45489773,5-Deoxy-D-ribose,134.13,C5H10O4,"InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1",C[C@H]([C@H]([C@H](C=O)O)O)O,WDRISBUVHBMJEF-MROZADKFSA-N,4,-1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,168,NA,NA,1,2
45588096,Exenatide,4187,C184H282N50O60S,InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C,HTQBXNHDCUEHJF-XWLPCZSASA-N,11,-21,68,12,6,74,NA,83,4,NA,3295,581,291,3586,NA,4022,194,NA,6,247
45599183,2-(2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)ethoxy)acetic acid,341.4,C19H19NO5,"InChI=1S/C19H19NO5/c21-18(22)12-24-10-9-20-19(23)25-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,20,23)(H,21,22)",C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCCOCC(=O)O,LBVXPUINIMIGAU-UHFFFAOYSA-N,3,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
45789647,Methylone,207.23,C11H13NO3,"InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3",CC(C(=O)C1=CC2=C(C=C1)OCO2)NC,VKEQBMCRQDSRET-UHFFFAOYSA-N,15,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
45933922,"Hesperidin, 85% [520-26-3]",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10?,17?,19?,21-,22+,23+,24+,25?,26?,27+,28+/m0/s1",CC1[C@@H]([C@H](C([C@@H](O1)OCC2[C@H]([C@H](C([C@@H](O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-HPUKAVHFSA-N,6,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
45933923,Naringin [10236-47-2],580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)OC2[C@@H]([C@@H](C(O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-CSBXLKJISA-N,7,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
45933924,Silybin [22888-70-6],482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23?,24?,25-/m1/s1",COC1=C(C=CC(=C1)C2[C@H](OC3=C(O2)C=C(C=C3)[C@@H]4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-ZSAXZHEQSA-N,6,2.4,8,NA,NA,3,NA,4,NA,NA,496,NA,NA,186,NA,248,NA,NA,3,15
45933926,Apigenin-7-O-glucoside with HPLC [578-74-5],432.4,C21H20O10,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16?,18-,19-,20?,21-/m1/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4C([C@@H]([C@@H](C(O4)CO)O)O)O)O)O,KMOUJOKENFFTPU-HXBJIUPGSA-N,1,-0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
45933929,Isoquercitrin with HPLC [21637-25-2],464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13?,15-,17-,18?,21+/m1/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4C([C@@H]([C@@H](C(O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-RTTFMJFMSA-N,5,0.4,10,1,2,8,NA,11,NA,NA,625,63,125,500,NA,688,NA,NA,5,32
45934094,Avenoleic acid,296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18(20)21/h4,6,10,12,17,19H,2-3,5,7-9,11,13-16H2,1H3,(H,20,21)/b6-4-,12-10-/t17-/m1/s1",CCC[C@H](C/C=C\\C/C=C\\CCCCCCCC(=O)O)O,MZQXAWAWDWCIKG-SPSBLGDNSA-N,5,5.1,2,3,NA,2,NA,6,NA,NA,125,188,NA,125,NA,375,NA,NA,4,13
45934481,(R)-Kawain,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7-",COC1=CC(=O)OC(C1)/C=C\\C2=CC=CC=C2,XEAQIWGXBXCYFX-FPLPWBNLSA-N,5,2.5,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
46172914,N-[18F]Fluoroethylpiperidin-4ylmethyl acetate,202.26,C10H18FNO2,"InChI=1S/C10H18FNO2/c1-9(13)14-8-10-2-5-12(6-3-10)7-4-11/h10H,2-8H2,1H3/i11-1",CC(=O)OCC1CCN(CC1)CC[18F],HRXXYXBJNNXYSG-KXMUYVCJSA-N,4,1.2,1,2,NA,NA,NA,NA,NA,1,96,191,NA,NA,NA,NA,NA,96,3,4
46173706,beta-D-Glucan,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15?,16+,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-WFYNLLPOSA-N,6,-6.9,2,NA,NA,NA,NA,2,NA,NA,107,NA,NA,NA,NA,107,NA,NA,2,4
46173707,Laminarin,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)10(25)11(26)17(31-4)34-15-9(24)6(3-21)32-18(13(15)28)33-14-8(23)5(2-20)30-16(29)12(14)27/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,DBTMGCOVALSLOR-DEVYUCJPSA-N,7,-5.8,2,NA,NA,NA,NA,1,NA,NA,128,NA,NA,NA,NA,64,NA,NA,2,3
46173746,"3-[(1R,2S,3S,7S,8S,9Z,13S,14Z,17R,18R)-2,7,18-Tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide",932.2,C48H73N11O8,"InChI=1S/C48H73N11O8/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67)/b30-19-,39-24-,42-25?/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+/m1/s1",CC1=C2[C@@]([C@@H](/C(=C/C3=N/C(=C(\\C4=NC([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)N)/N2)CCC(=O)N)(C)CC(=O)N,YWEKGBYEWARIKA-PDIRHUDDSA-N,0,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
46173763,"Cyclohexanol, 4-methyl-3-[(2E)-2-[(1R,3aS,7aR)-octahydro-7a-methyl-1-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]-4H-inden-4-ylidene]ethylidene]-, (1S,3E,4S)-",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C\\C=C\\2/CCC[C@]3(C2CCC3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,ILYCWAKSDCYMBB-PBDFLTHWSA-N,10,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
46173823,"(1S,3R,4S,9R,13S,14R)-3-[(2S,5S)-5-(2-Bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione",671.6,C32H47BrO10,"InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1",C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C,RHJPBGWFGOAEID-FAXOFGCBSA-N,5,4.8,3,NA,NA,NA,NA,NA,NA,NA,216,NA,NA,NA,NA,NA,NA,NA,1,3
46173829,Sennoside C,848.8,C42H40O19,"InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26-,27-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1",C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)CO,ZFWOUNNKSHIAFK-RDAFFBQNSA-N,5,0.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
46173906,Kanokoside B,478.5,C21H34O12,"InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1",CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H]([C@@]2(CO)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,HOCKGUMMVOPFFC-RHMPUOGUSA-N,5,-2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46173913,"(5R,8S,9S,10S,11S,14R)-17-[(4S)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17?,20-,21-,22-,24-,25+,28-,29-,30-/m0/s1",CC(C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-LYNXEXFZSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
46173915,Parishin C,728.6,C32H40O19,"InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30+,32?/m1/s1",C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C(=O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,PMVCHAWVCIWVLP-YVZHTWNFSA-N,4,-2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
46173997,Aloinoside A,564.5,C27H32O13,"InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16-,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC2=CC3=C(C(=C2)O)C(=O)C4=C([C@@H]3[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=CC=C4O)O)O)O,BUPDVJFRVYWYEV-PIVIZACJSA-N,4,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
46174049,"(1S,2R,3S,6S,7S,8S)-3,4,5,6,13,13-Hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene",380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5+,6?,7?,10-,11-/m0/s1",C1[C@H]2[C@@H]3[C@H]([C@H]1C4C2O4)[C@@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-QINJUESRSA-N,10,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
46174053,"(1S,8R)-1,5,6,8,9,10,11,11-Octachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene",423.7,C10H4Cl8O,"InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1",C12C(C(C3(C1O3)Cl)Cl)[C@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl,VWGNQYSIWFHEQU-IBAUKUMTSA-N,10,4.2,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,NA,NA,2,2
46184405,Vatiquinone,440.7,C29H44O3,"InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1",CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C,LNOVHERIIMJMDG-XZXLULOTSA-N,10,7.4,NA,NA,1,NA,NA,5,NA,NA,NA,NA,80,NA,NA,400,NA,NA,2,6
46184986,"4-((2-(((1R,2R)-2-Hydroxycyclohexyl)amino)benzo[d]thiazol-6-yl)oxy)-N-methylpicolinamide",398.5,C20H22N4O3S,"InChI=1S/C20H22N4O3S/c1-21-19(26)16-10-13(8-9-22-16)27-12-6-7-15-18(11-12)28-20(24-15)23-14-4-2-3-5-17(14)25/h6-11,14,17,25H,2-5H2,1H3,(H,21,26)(H,23,24)/t14-,17-/m1/s1",CNC(=O)C1=NC=CC(=C1)OC2=CC3=C(C=C2)N=C(S3)N[C@@H]4CCCC[C@H]4O,ADZBMFGQQWPHMJ-RHSMWYFYSA-N,8,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
46184988,"3,7-Dihydro-3,7-bis[(4-methoxyphenyl)methyl]-2H-diimidazo[4,5-d:4',5'-f][1,3]diazepin-2-one",428.4,C23H20N6O3,"InChI=1S/C23H20N6O3/c1-31-17-7-3-15(4-8-17)11-28-14-26-19-20-22(25-13-24-21(19)28)29(23(30)27-20)12-16-5-9-18(32-2)10-6-16/h3-10,13-14H,11-12H2,1-2H3",COC1=CC=C(C=C1)CN2C=NC3=C2N=CN=C4C3=NC(=O)N4CC5=CC=C(C=C5)OC,COUMZXFUZDBRCZ-UHFFFAOYSA-N,4,2.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
46186216,n-Acetylgalactosamine-6-sulfate,301.27,C8H15NO9S,"InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)O)O,WJFVEEAIYIOATH-KEWYIRBNSA-N,2,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
46188928,Larotrectinib,428.4,C21H22F2N6O2,"InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1",C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F,NYNZQNWKBKUAII-KBXCAEBGSA-N,12,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
46189893,Ampreloxetine,321.3,C18H18F3NO,"InChI=1S/C18H18F3NO/c19-14-9-16(20)18(17(21)10-14)23-11-13-3-1-2-4-15(13)12-5-7-22-8-6-12/h1-4,9-10,12,22H,5-8,11H2",C1CNCCC1C2=CC=CC=C2COC3=C(C=C(C=C3F)F)F,TZIALEBTHQWNAO-UHFFFAOYSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
46195007,"1-Pyrrolidinecarboxaldehyde, 3-(1,3-benzodioxol-5-ylmethylene)-2-oxo-",245.23,C13H11NO4,"InChI=1S/C13H11NO4/c15-7-14-4-3-10(13(14)16)5-9-1-2-11-12(6-9)18-8-17-11/h1-2,5-7H,3-4,8H2/b10-5+",C\\1CN(C(=O)/C1=C/C2=CC3=C(C=C2)OCO3)C=O,LZGGUFLRKIMBDQ-BJMVGYQFSA-N,4,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
46195331,Simufilam,259.35,C15H21N3O,"InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3",CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3,BSQPTZYKCAULBH-UHFFFAOYSA-N,5,1.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
46196517,Encenicline,320.8,C16H17ClN2OS,"InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1",C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(S3)C(=CC=C4)Cl,SSRDSYXGYPJKRR-ZDUSSCGKSA-N,10,3.8,14,4,NA,NA,NA,2,NA,NA,1082,309,NA,NA,NA,155,NA,NA,3,20
46199207,StemRegenin 1,429.5,C24H23N5OS,"InChI=1S/C24H23N5OS/c1-15(2)29-14-26-21-23(25-12-11-16-7-9-17(30)10-8-16)27-22(28-24(21)29)19-13-31-20-6-4-3-5-18(19)20/h3-10,13-15,30H,11-12H2,1-2H3,(H,25,27,28)",CC(C)N1C=NC2=C(N=C(N=C21)C3=CSC4=CC=CC=C43)NCCC5=CC=C(C=C5)O,BGFHMYJZJZLMHW-UHFFFAOYSA-N,8,5.4,1,NA,NA,1,NA,1,NA,NA,67,NA,NA,67,NA,67,NA,NA,3,3
46203250,"2,4,6-Trimethyl-N-[[3'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]methyl]-N-[[5-(trifluoromethyl)-2-furanyl]methyl]benzenesulfonamide",591.7,C29H28F3NO5S2,"InChI=1S/C29H28F3NO5S2/c1-19-14-20(2)28(21(3)15-19)40(36,37)33(18-25-12-13-27(38-25)29(30,31)32)17-22-8-10-23(11-9-22)24-6-5-7-26(16-24)39(4,34)35/h5-16H,17-18H2,1-4H3",CC1=CC(=C(C(=C1)C)S(=O)(=O)N(CC2=CC=C(C=C2)C3=CC(=CC=C3)S(=O)(=O)C)CC4=CC=C(O4)C(F)(F)F)C,PSOXOVKYGWBTPB-UHFFFAOYSA-N,8,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
46203710,Unii-4jeh3BL51N,356.4,C18H20N4O2S,"InChI=1S/C18H20N4O2S/c1-14-20-18-16(21-12-10-19-11-13-21)8-5-9-17(18)22(14)25(23,24)15-6-3-2-4-7-15/h2-9,19H,10-13H2,1H3",CC1=NC2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC=C2N4CCNCC4,MAYQIFVKVAUMPD-UHFFFAOYSA-N,9,2.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
46205390,3-Butyl-6-bromo-1(3H)-isobenzofuranone,269.13,C12H13BrO2,"InChI=1S/C12H13BrO2/c1-2-3-4-11-9-6-5-8(13)7-10(9)12(14)15-11/h5-7,11H,2-4H2,1H3",CCCCC1C2=C(C=C(C=C2)Br)C(=O)O1,BFZOBNLAWCOYMD-UHFFFAOYSA-N,3,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
46207731,"Piperazine, 1-(((2S)-2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-4-(3-(methoxy-11C-methyl)-2-pyridinyl)-",354.4,C20H25N3O3,"InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1",[11CH3]OCC1=C(N=CC=C1)N2CCN(CC2)C[C@H]3COC4=CC=CC=C4O3,VGIYMYGMVXPMKV-GWDMYEQXSA-N,5,2.2,1,NA,NA,NA,NA,2,NA,NA,93,NA,NA,NA,NA,186,NA,NA,2,3
46207733,"3-[(1S,2S)-2-Hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]benzo[h]quinazolin-4(3H)-one",399.5,C25H25N3O2,"InChI=1S/C25H25N3O2/c1-16-10-11-17(14-26-16)12-18-13-21-24(20-7-3-2-6-19(18)20)27-15-28(25(21)30)22-8-4-5-9-23(22)29/h2-3,6-7,10-11,13-15,22-23,29H,4-5,8-9,12H2,1H3/t22-,23-/m0/s1",CC1=NC=C(C=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCCC[C@@H]5O,JUVQLZBJFOGEEO-GOTSBHOMSA-N,9,4,5,1,NA,1,NA,NA,NA,1,443,89,NA,89,NA,NA,NA,89,4,8
46208249,3-Fluoro-5-((pyridin-2-yl)ethynyl)benzonitrile,222.22,C14H7FN2,"InChI=1S/C14H7FN2/c15-13-8-11(7-12(9-13)10-16)4-5-14-3-1-2-6-17-14/h1-3,6-9H",C1=CC=NC(=C1)C#CC2=CC(=CC(=C2)F)C#N,MEZOEZSKPXUIJA-UHFFFAOYSA-N,8,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
46208720,Unii-L0S47W9gpy,480,C29H22ClN3O2,"InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1",CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC=CC(=C5)C#C)C)O,JAHDAIPFBPPQHQ-GDLZYMKVSA-N,5,4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
46209133,Omarigliptin,398.4,C17H20F2N4O3S,"InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1",CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N,MKMPWKUAHLTIBJ-ISTRZQFTSA-N,11,0.3,1,NA,NA,2,NA,1,1,NA,75,NA,NA,150,NA,75,75,NA,4,5
46209194,"(S)-1-((2,3-Dihydrobenzo(b)(1,4)dioxin-2-yl)methyl)-4-(3-(methoxymethyl)pyridin-2-yl)piperazine",355.4,C20H25N3O3,"InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1",COCC1=C(N=CC=C1)N2CCN(CC2)C[C@H]3COC4=CC=CC=C4O3,VGIYMYGMVXPMKV-KRWDZBQOSA-N,4,2.2,1,NA,NA,NA,NA,2,NA,NA,88,NA,NA,NA,NA,175,NA,NA,2,3
46209401,"N-{7-Cyano-6-[4-Fluoro-3-({[3-(Trifluoromethyl)phenyl]acetyl}amino)phenoxy]-1,3-Benzothiazol-2-Yl}cyclopropanecarboxamide",554.5,C27H18F4N4O3S,"InChI=1S/C27H18F4N4O3S/c28-19-7-6-17(12-21(19)33-23(36)11-14-2-1-3-16(10-14)27(29,30)31)38-22-9-8-20-24(18(22)13-32)39-26(34-20)35-25(37)15-4-5-15/h1-3,6-10,12,15H,4-5,11H2,(H,33,36)(H,34,35,37)",C1CC1C(=O)NC2=NC3=C(S2)C(=C(C=C3)OC4=CC(=C(C=C4)F)NC(=O)CC5=CC(=CC=C5)C(F)(F)F)C#N,OJFKUJDRGJSAQB-UHFFFAOYSA-N,8,5.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,1,2
46209593,4-Oxo-4-phosphonobutanoic acid,182.07,C4H7O6P,"InChI=1S/C4H7O6P/c5-3(6)1-2-4(7)11(8,9)10/h1-2H2,(H,5,6)(H2,8,9,10)",C(CC(=O)P(=O)(O)O)C(=O)O,XUHDEWZJMFKPOD-UHFFFAOYSA-N,4,-2.4,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,413,NA,NA,1,5
46209782,Kuwanon U,438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-9-17-10-19(20(28)13-23(17)31-4)24-14-22(30)26-21(29)11-18(27)12-25(26)32-24/h6,8,10-13,24,27-29H,5,7,9,14H2,1-4H3/b16-8+/t24-/m0/s1",CC(=CCC/C(=C/CC1=CC(=C(C=C1OC)O)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C)C,CZVSHXUUSIQWSO-CECMFTGFSA-N,3,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
46209991,Licochalcone E,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1",C[C@H](C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C,SWPKMTGYQGHLJS-RNVIBTMRSA-N,6,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
46212391,Tegavivint,588.7,C28H36N4O6S2,"InChI=1S/C28H36N4O6S2/c1-17-9-18(2)14-31(13-17)39(35,36)21-5-7-23-25(11-21)28(30-34)26-12-22(6-8-24(26)27(23)29-33)40(37,38)32-15-19(3)10-20(4)16-32/h5-8,11-12,17-20,29,33H,9-10,13-16H2,1-4H3/t17-,18+,19-,20+",C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5C[C@@H](C[C@@H](C5)C)C)NO)C,OMWCXCBGEFHCTN-FGYAAKKASA-N,9,5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
46215462,Bemcentinib,506.6,C30H34N8,"InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1",C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76,KXMZDGSRSGHMMK-VWLOTQADSA-N,11,5.5,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
46216796,Pacritinib,472.6,C28H32N4O3,"InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+",C1CCN(C1)CCOC2=C3COC/C=C/COCC4=CC(=CC=C4)C5=NC(=NC=C5)NC(=C3)C=C2,HWXVIOGONBBTBY-ONEGZZNKSA-N,11,3.8,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
46218908,Onx-0914 (PR-957),580.7,C31H40N4O7,"InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[C@@]3(CO3)C)NC(=O)CN4CCOCC4,WQAVPPWWLLVGFK-FRDWYVIJSA-N,8,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
46220502,Abemaciclib,506.6,C27H32F2N8,"InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)",CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F,UZWDCWONPYILKI-UHFFFAOYSA-N,14,3.8,1,NA,NA,1,NA,NA,NA,NA,62,NA,NA,62,NA,NA,NA,NA,2,2
46220503,Landipirdine,362.4,C18H19FN2O3S,"InChI=1S/C18H19FN2O3S/c19-14-5-2-6-15(10-14)25(23,24)16-7-8-17-12(9-16)3-1-4-13(17)11-21-18(20)22/h2,5-10,13H,1,3-4,11H2,(H3,20,21,22)/t13-/m0/s1",C1C[C@H](C2=C(C1)C=C(C=C2)S(=O)(=O)C3=CC=CC(=C3)F)CNC(=O)N,MTTHRRVVGMPYQG-ZDUSSCGKSA-N,10,2.5,NA,1,NA,4,NA,NA,1,NA,NA,90,NA,359,NA,NA,90,NA,3,6
46224244,"(R)-3-(3,4-Dihydroxyphenyl)-2-[3-[7-hydroxy-2-(3,4-dihydroxyphenyl)-3-[[(R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]oxycarbonyl]benzofuran-5-yl]propenoyloxy]propionic acid",716.6,C36H28O16,"InChI=1S/C36H28O16/c37-21-5-1-17(10-24(21)40)13-28(34(45)46)50-30(44)8-3-16-9-20-31(32(52-33(20)27(43)12-16)19-4-7-23(39)26(42)15-19)36(49)51-29(35(47)48)14-18-2-6-22(38)25(41)11-18/h1-12,15,28-29,37-43H,13-14H2,(H,45,46)(H,47,48)/b8-3+/t28-,29-/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC3=C(C(=C2)O)OC(=C3C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O,KROVXXIIXUFKOO-NGJWAYPNSA-N,2,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46224401,alpha-Isocubebenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-9(2)12-5-4-10(3)15-7-11(8-16)6-13(15)14(12)15/h6,9-10,12-14,16H,4-5,7-8H2,1-3H3",CC1CCC(C2C13C2C=C(C3)CO)C(C)C,FETRHPNVBWGLFA-UHFFFAOYSA-N,1,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46224413,Nirogacestat,489.6,C27H41F2N5O,"InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/t20-,23-/m0/s1",CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)CNCC(C)(C)C)N[C@H]2CCC3=C(C2)C(=CC(=C3)F)F,VFCRKLWBYMDAED-REWPJTCUSA-N,11,4.8,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
46224516,2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-6-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)quinazolin-4-amine,509.7,C30H47N5O2,"InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)",CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)C5CCCCC5,QOECJCJVIMVJGX-UHFFFAOYSA-N,8,6.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
46224580,Mycobacterium avium serocomplex glycopeptidolipid,1339.8,C71H126N4O19,"InChI=1S/C71H126N4O19/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(76)44-55(77)74-54(43-52-40-37-36-38-41-52)67(85)75-56(48(4)90-71-65(60(81)58(79)50(6)92-71)94-70-61(82)59(80)57(78)49(5)91-70)68(86)73-47(3)66(84)72-46(2)45-89-69-62(83)64(88-9)63(87-8)51(7)93-69/h36-38,40-41,46-51,53-54,56-65,69-71,76,78-83H,10-35,39,42-45H2,1-9H3,(H,72,84)(H,73,86)(H,74,77)(H,75,85)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65+,69?,70-,71?/m0/s1",CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC)OC)O)O,PZOHPVWRSNXCRP-QRCCJXOFSA-N,4,11.9,2,1,NA,1,NA,2,NA,NA,171,85,NA,85,NA,171,NA,NA,4,6
46224589,5-(6-Aminohexanamido)isatin,275.3,C14H17N3O3,"InChI=1S/C14H17N3O3/c15-7-3-1-2-4-12(18)16-9-5-6-11-10(8-9)13(19)14(20)17-11/h5-6,8H,1-4,7,15H2,(H,16,18)(H,17,19,20)",C1=CC2=C(C=C1NC(=O)CCCCCN)C(=O)C(=O)N2,GGXVBVHYDFHNQU-UHFFFAOYSA-N,3,-0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
46224607,"6alpha,20xi-Murideoxycholic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1",CC(CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-LJESHCOTSA-N,5,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
46225600,Urotensin-II,1388.6,C64H85N13O18S2,"InChI=1S/C64H85N13O18S2/c1-33(2)52(64(94)95)75-61(91)48-32-97-96-31-47(73-59(89)46(29-51(82)83)72-62(92)49-17-11-25-77(49)63(93)53(34(3)78)76-54(84)40(66)22-23-50(80)81)60(90)70-43(26-35-12-5-4-6-13-35)56(86)71-45(28-37-30-67-41-15-8-7-14-39(37)41)58(88)68-42(16-9-10-24-65)55(85)69-44(57(87)74-48)27-36-18-20-38(79)21-19-36/h4-8,12-15,18-21,30,33-34,40,42-49,52-53,67,78-79H,9-11,16-17,22-29,31-32,65-66H2,1-3H3,(H,68,88)(H,69,85)(H,70,90)(H,71,86)(H,72,92)(H,73,89)(H,74,87)(H,75,91)(H,76,84)(H,80,81)(H,82,83)",C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CCCCN)CC6=CC=C(C=C6)O)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O,HFNHAPQMXICKCF-USJMABIRSA-N,9,-4.5,1,1,NA,2,NA,NA,NA,NA,60,60,NA,119,NA,NA,NA,NA,3,4
46228106,"3H-Pyrrolo[2,3-c]quinoline",168.19,C11H8N2,"InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-11(9)7-13-10/h1-7,12H",C1=CC=C2C(=C1)C3=C(C=N2)NC=C3,BSUNEUGPXRSCLF-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
46228506,3h-Serotonin,176.21,C10H12N2O,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-7,13H,3-4,11H2",C1=CC2=C(C=C1O)C(C=N2)CCN,OFCNTYBPPAQCRE-UHFFFAOYSA-N,2,0.1,4,NA,1,3,NA,2,NA,NA,255,NA,64,191,NA,128,NA,NA,4,10
46228996,"1-Aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),9,11(19),15-heptaen-17-one",261.3,C17H13N2O,"InChI=1S/C17H13N2O/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18/h1-2,5-7,9-10H,3-4,8H2/q+1",C1CC2=CC(=O)N3C4=CC=CC=C4C5=C3C2=[N+](C1)C=C5,VRDYBHWUDGWCFW-UHFFFAOYSA-N,1,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46228998,"5-Hydroxy-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),9,11(19),15-heptaen-17-one",277.3,C17H13N2O2,"InChI=1S/C17H12N2O2/c20-11-3-4-14-13(9-11)12-5-7-18-6-1-2-10-8-15(21)19(14)17(12)16(10)18/h3-5,7-9H,1-2,6H2/p+1",C1CC2=CC(=O)N3C4=C(C=C(C=C4)O)C5=C3C2=[N+](C1)C=C5,TZDVCUDVOZPAPT-UHFFFAOYSA-O,1,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46229858,"Phosphatidylinositol-3,5-bisphosphate",1047.099,C47H85O19P3,"InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-47-43(51)45(64-67(53,54)55)42(50)46(44(47)52)65-68(56,57)58/h13,15,17,19,22,24,28,30,39,42-47,50-52H,3-12,14,16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b15-13-,19-17-,24-22-,30-28-/t39?,42?,43-,44-,45-,46+,47?/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C=C/CCCCCC,LNUAYACWRWQKIB-QFTKSLGUSA-N,6,8.5,3,NA,NA,NA,NA,7,NA,NA,241,NA,NA,NA,NA,562,NA,NA,2,10
46231131,Kalata B1,2841.2,C111H182N34O41S6,InChI=1S/C111H182N34O41S6/c1-45(2)30-59-109(185)144-28-17-21-69(144)100(176)137-80(47(5)6)102(178)130-61(39-187)88(164)119-35-73(155)122-55(22-24-77(159)160)90(166)139-84(51(11)149)106(182)134-65(43-191)96(172)136-79(46(3)4)101(177)121-33-72(154)117-34-76(158)135-82(49(9)147)104(180)132-63(41-189)93(169)128-58(32-71(113)153)91(167)142-86(53(13)151)110(186)145-29-15-19-67(145)98(174)120-37-75(157)124-62(40-188)95(171)140-85(52(12)150)107(183)133-64(42-190)94(170)129-60(38-146)92(168)126-56(23-25-78(161)162)1,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)CS)[C@@H](C)O)CCC(=O)O)CS)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)CS)C(C)C)CCC(=O)O)CO)CS)[C@@H](C)O)CS)[C@@H](C)O)CC(=O)N)CS)O,GQMIKDMGMMDPCG-JBVIHKKMSA-N,7,-10.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
46233311,Methyl 3-[(4-anilino-2-methoxyphenyl)sulfamoyl]thiophene-2-carboxylate,418.5,C19H18N2O5S2,"InChI=1S/C19H18N2O5S2/c1-25-16-12-14(20-13-6-4-3-5-7-13)8-9-15(16)21-28(23,24)17-10-11-27-18(17)19(22)26-2/h3-12,20-21H,1-2H3",COC1=C(C=CC(=C1)NC2=CC=CC=C2)NS(=O)(=O)C3=C(SC=C3)C(=O)OC,NDFKBGWLUHKMFY-UHFFFAOYSA-N,8,3.8,3,NA,NA,1,NA,3,NA,NA,215,NA,NA,72,NA,215,NA,NA,3,7
46236251,UK4Jem5wvx,302.15,C12H13Cl2N3O2,"InChI=1S/C12H13Cl2N3O2/c1-3-15-5-8-16-10-9(12(19)17(8)2)6(13)4-7(14)11(10)18/h4,15,18H,3,5H2,1-2H3",CCNCC1=NC2=C(C(=CC(=C2O)Cl)Cl)C(=O)N1C,LQNHWKHRUWSYBK-UHFFFAOYSA-N,3,1.7,1,NA,NA,2,NA,1,NA,NA,96,NA,NA,191,NA,96,NA,NA,3,4
46237180,"(5Z)-5-[[3-Chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one",461,C23H25ClN2O4S,"InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3/b21-12-,25-23?",CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OCC(CO)O)Cl)/S1)C3=CC=CC=C3C,LPAUOXUZGSBGDU-WBCGYQJHSA-N,9,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
46245309,2-Aminophenoxazin-3-one-8-aldehyde,240.21,C13H8N2O3,"InChI=1S/C13H8N2O3/c14-8-4-10-13(5-11(8)17)18-12-2-1-7(6-16)3-9(12)15-10/h1-6H,14H2",C1=CC2=C(C=C1C=O)N=C3C=C(C(=O)C=C3O2)N,VMTCEWVUYUBGJL-UHFFFAOYSA-N,2,0.5,2,1,NA,1,NA,NA,NA,NA,164,82,NA,82,NA,NA,NA,NA,3,4
46245328,Stauprimide,584.6,C35H28N4O5,"InChI=1S/C35H28N4O5/c1-35-31(43-3)23(37(2)34(42)18-11-5-4-6-12-18)17-24(44-35)38-21-15-9-7-13-19(21)25-27-28(33(41)36-32(27)40)26-20-14-8-10-16-22(20)39(35)30(26)29(25)38/h4-16,23-24,31H,17H2,1-3H3,(H,36,40,41)/t23-,24-,31-,35+/m1/s1",C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(=O)NC6=O)N(C)C(=O)C9=CC=CC=C9)OC,MQCCJEYZKWZQHU-MPRCCEKMSA-N,3,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
46780105,"(3S,5Z)-5-[(2E)-2-[(7Ar)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19?,23?,24?,25?,26-,27+/m0/s1",CC(C)CCCC(C)C1CCC\\2[C@@]1(CCC/C2=C\\C=C/3\\CC(C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-OUBSHISZSA-N,6,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
46780289,5-Amino-1-beta-D-ribofuranosyl-1H-imidazole-4-carboxamide,258.23,C9H14N4O5,"InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5?,6+,9-/m1/s1",C1=NC(=C(N1[C@H]2[C@H](C([C@H](O2)CO)O)O)N)C(=O)N,RTRQQBHATOEIAF-DTUHVUQASA-N,5,-2.2,14,1,2,3,NA,14,1,NA,786,56,112,168,NA,786,56,NA,6,35
46780481,"(2R)-9-Chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene",285.8,C17H16ClNO,"InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15?/m0/s1",CN1C[C@@H]2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24,VSWBSWWIRNCQIJ-MLCCFXAWSA-N,11,3.8,1,8,NA,4,2,2,2,NA,63,500,NA,250,125,125,125,NA,6,19
46781019,Cholesterol-d6,392.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23?,24?,25?,26-,27+/m0/s1/i9D,13D2,17D2,21D",[2H]C1=C2[C@](CC([C@](C2([2H])[2H])([2H])O)([2H])[2H])(C3CC[C@]4(C([C@@H]3C1)CCC4C(C)CCCC(C)C)C)C,HVYWMOMLDIMFJA-HIRYTKJHSA-N,1,8.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
46782948,Sulfosuccinimidyl oleate,459.6,C22H37NO7S,"InChI=1S/C22H37NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)O,LFZDKQJJMZRWMV-KTKRTIGZSA-N,2,6.3,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
46783403,"2,7-(Epoxypentadeca[1,11,13]trienimino)benzofuro[4,5-e]pyrido[1,2-a]benzimidazole-1,15(2H)-dione,25-(acetyloxy)-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11,16,20,22,24,26-octamethyl-,(2S,16Z,18E,20S,21S,22R,23R,24R,25S,26R,27S,28E)-",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15-,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)\\C,NZCRJKRKKOLAOJ-LGPAXTBISA-N,12,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
46783444,"1,6-Anhydro-2,4-di-O-p-toluenesulfonyl-beta-D-glucopyranose",470.5,C20H22O9S2,"InChI=1S/C20H22O9S2/c1-12-3-7-14(8-4-12)30(22,23)28-18-16-11-26-20(27-16)19(17(18)21)29-31(24,25)15-9-5-13(2)6-10-15/h3-10,16-21H,11H2,1-2H3/t16-,17?,18-,19-,20-/m1/s1",CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2[C@H]3CO[C@H](O3)[C@@H](C2O)OS(=O)(=O)C4=CC=C(C=C4)C,NJSSICCENMLTKO-HRCBOCMUSA-N,2,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
46783730,"[(2R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31?,34?,35?,36?,37?,41-,52?,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C(C([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)/C(=C\\7/C(C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-KKIIEFPTSA-N,0,-3.9,4,2,NA,NA,NA,NA,NA,NA,276,138,NA,NA,NA,NA,NA,NA,2,6
46783745,"(1S,2R,5R,7R,8R,9R,11R,13R)-8-[(2S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32?,33-,36?,37?,38-,40+,42-,43-/m1/s1",CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3C(C(C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-GNAILWMQSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
46783762,"(2S,4R)-N-[(1S,2R)-2-Chloro-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10-,11+,12-,13+,14-,15-,16?,18-/m1/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)Cl,KDLRVYVGXIQJDK-NKPHASNASA-N,10,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
46783795,"[(1R,2R,4S,7S,8S,11R,12R,18R)-7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19?,21+,22-,25+,26-,27+,28-/m1/s1",CC(=O)OC1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-BIYZDVJRSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
46783804,"(2S,3R,4S)-4-[(2S,7S,8R,9S)-2-[(2R,5R)-5-Ethyl-5-[(2R,3S,5S)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30-,31+,33-,34+,35?,36-/m0/s1",CC[C@@]1(CC[C@@H](O1)[C@@]2(CCC3(O2)C[C@@H]([C@H]([C@H](O3)[C@@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@H](O4)[C@@H]5[C@H](C[C@H]([C@@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-ZZFHHFNXSA-N,11,4.2,19,NA,1,2,NA,9,1,NA,985,NA,52,104,NA,467,52,NA,5,32
46783814,"(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4As,6aR,6bS,8aS,11R,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39+,40-,41+,42+/m0/s1",C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-WWAAVQTDSA-N,11,3.7,6,3,NA,5,NA,11,1,NA,329,164,NA,274,NA,603,55,NA,5,26
46783823,"(1R,3R,6R,7R,8S,10R,11S,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-WDLLEOQQSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
46783857,"(1S,4R,5R,8R,9R,10S,12R,13R)-10-Methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14-,15+,16-/m1/s1",C[C@@H]1CC[C@@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@@H]1CC[C@@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-VFZRXWHTSA-N,10,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
46835684,"3,5,5-Trimethyl-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol",568.9,C40H56O2,"InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16-,31-19+,32-20+",CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C2C(=CC(CC2(C)C)O)C)/C)/C,KBPHJBAIARWVSC-WGDSMFBMSA-N,6,11,11,1,1,3,NA,20,NA,NA,675,61,61,184,NA,1226,NA,NA,5,36
46836872,4-Methyl-N-[5-methyl-4-(1H-pyrazol-4-yl)-2-thiazolyl]-2-Pyrimidinamine,272.33,C12H12N6S,"InChI=1S/C12H12N6S/c1-7-3-4-13-11(16-7)18-12-17-10(8(2)19-12)9-5-14-15-6-9/h3-6H,1-2H3,(H,14,15)(H,13,16,17,18)",CC1=NC(=NC=C1)NC2=NC(=C(S2)C)C3=CNN=C3,MIQNXKWDQRNHAU-UHFFFAOYSA-N,7,2.2,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,179,NA,179,NA,NA,2,4
46837777,"2-(4,6-Bis(4-(trifluoromethyl)phenethoxy)pyrimidin-2-ylthio)-hexanoic Acid",602.6,C28H28F6N2O4S,"InChI=1S/C28H28F6N2O4S/c1-2-3-4-22(25(37)38)41-26-35-23(39-15-13-18-5-9-20(10-6-18)27(29,30)31)17-24(36-26)40-16-14-19-7-11-21(12-8-19)28(32,33)34/h5-12,17,22H,2-4,13-16H2,1H3,(H,37,38)",CCCCC(C(=O)O)SC1=NC(=CC(=N1)OCCC2=CC=C(C=C2)C(F)(F)F)OCCC3=CC=C(C=C3)C(F)(F)F,KWJPWFIDIAXISF-UHFFFAOYSA-N,5,8.8,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
46843906,Lrrk2-IN-1,570.7,C31H38N8O3,"InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)",CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC,IWMCPJZTADUIFX-UHFFFAOYSA-N,8,3,NA,NA,NA,21,NA,5,NA,NA,NA,NA,NA,1663,NA,396,NA,NA,2,26
46846233,"[(3S)-3-Hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate",484.5,C19H37N2O8PS,"InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m0/s1",CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O,HGGHGTHSCOIYBB-KRWDZBQOSA-N,2,-0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
46846427,"1-[(2S)-2,8-Dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl]-3-(1H-indol-3-yl)propan-1-one",357.5,C20H27N3OS,"InChI=1S/C20H27N3OS/c1-15-23(14-20(25-15)9-11-22(2)12-10-20)19(24)8-7-16-13-21-18-6-4-3-5-17(16)18/h3-6,13,15,21H,7-12,14H2,1-2H3/t15-/m0/s1",C[C@H]1N(CC2(S1)CCN(CC2)C)C(=O)CCC3=CNC4=CC=CC=C43,XWMHYQATSBWUNT-HNNXBMFYSA-N,2,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46848915,Balipodect,428.4,C23H17FN6O2,"InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3",COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)F,KVHRYLNQDWXAGI-UHFFFAOYSA-N,11,3.8,NA,NA,4,NA,NA,2,NA,NA,NA,NA,323,NA,NA,162,NA,NA,2,6
46851023,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",689.9,C39H63NO9,"InChI=1S/C39H63NO9/c1-21(2)23-12-17-39(34(45)46)19-18-37(7)24(29(23)39)10-11-26-36(6)15-14-27(35(4,5)25(36)13-16-38(26,37)8)49-28(41)20-40(47-9)33-32(44)31(43)30(42)22(3)48-33/h22-27,29-33,42-44H,1,10-20H2,2-9H3,(H,45,46)/t22-,23+,24?,25?,26?,27+,29?,30-,31+,32-,33-,36+,37-,38-,39+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N(CC(=O)O[C@H]2CC[C@@]3(C4CCC5C6[C@@H](CC[C@@]6(CC[C@]5([C@@]4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)OC)O)O)O,JXUZILUNMVXMRD-UENZAMTLSA-N,2,5,3,2,NA,NA,NA,5,NA,2,230,153,NA,NA,NA,383,NA,153,4,12
46851024,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(2S,3S,4R,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",675.9,C38H61NO9,"InChI=1S/C38H61NO9/c1-21(2)22-11-16-38(33(44)45)18-17-36(6)23(29(22)38)9-10-26-35(5)14-13-27(34(3,4)25(35)12-15-37(26,36)7)48-28(41)19-39(46-8)32-31(43)30(42)24(40)20-47-32/h22-27,29-32,40,42-43H,1,9-20H2,2-8H3,(H,44,45)/t22-,23?,24-,25?,26?,27-,29?,30+,31-,32-,35-,36+,37+,38-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN([C@@H]6[C@H]([C@@H]([C@H](CO6)O)O)O)OC)C)C(=O)O,WVIULAHUBCNIDS-YKECAKBMSA-N,2,4.6,2,1,1,4,NA,NA,1,1,150,75,75,299,NA,NA,75,75,6,10
46851313,Abt-639,455.9,C20H20ClF2N3O3S,"InChI=1S/C20H20ClF2N3O3S/c21-15-11-17(23)19(30(28,29)24-18-6-2-1-5-16(18)22)10-14(15)20(27)26-9-8-25-7-3-4-13(25)12-26/h1-2,5-6,10-11,13,24H,3-4,7-9,12H2/t13-/m1/s1",C1C[C@@H]2CN(CCN2C1)C(=O)C3=CC(=C(C=C3Cl)F)S(=O)(=O)NC4=CC=CC=C4F,AGPIHNZOZNKRGT-CYBMUJFWSA-N,8,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
46853447,"N-(3-(3,6-Dibromo-9H-carbazol-9-yl)-2-fluoropropyl)-3-methoxyaniline",506.2,C22H19Br2FN2O,"InChI=1S/C22H19Br2FN2O/c1-28-18-4-2-3-17(11-18)26-12-16(25)13-27-21-7-5-14(23)9-19(21)20-10-15(24)6-8-22(20)27/h2-11,16,26H,12-13H2,1H3",COC1=CC=CC(=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)F,XNLTWMQBJFWQOU-UHFFFAOYSA-N,6,6.7,1,NA,NA,5,NA,5,NA,NA,80,NA,NA,398,NA,398,NA,NA,3,11
46853593,"2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)-",406.5,C23H23FN4S,"InChI=1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27)",CCC1=CC(=C(C=C1C)C)NC2=NC(=CS2)C3=CC(=C(C=C3)N4C=C(N=C4)C)F,WDEKUGNKKOGFOA-UHFFFAOYSA-N,8,6.3,3,NA,NA,1,NA,NA,NA,NA,279,NA,NA,93,NA,NA,NA,NA,2,4
46861819,"Ethyl 5-Amino-2-methyl-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carboxylate",285.34,C16H19N3O2,"InChI=1S/C16H19N3O2/c1-3-21-16(20)11-8-12-14(17)10-6-4-5-7-13(10)19-15(12)18-9(11)2/h8H,3-7H2,1-2H3,(H2,17,18,19)",CCOC(=O)C1=C(N=C2C(=C1)C(=C3CCCCC3=N2)N)C,XGQUEKANWWMGAJ-UHFFFAOYSA-N,6,2.6,4,NA,NA,NA,NA,2,NA,NA,359,NA,NA,NA,NA,179,NA,NA,2,6
46861897,Nmdpef,374.4,C21H18N4O3,"InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11H,8,10,12H2,1H3,(H,23,26)",COC1=NC2=C(C=C1)N3CC4=C(C3=C2CCNC(=O)C5=CC=CO5)N=CC=C4,XJIUMLVQBQKCJA-UHFFFAOYSA-N,5,2.3,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,2,2
46870578,Hydroxy-alpha-sanshool,263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+",C/C=C\\C=C\\C=C/CC/C=C/C(=O)NCC(C)(C)O,LHFKHAVGGJJQFF-JRNWQWJGSA-N,6,2.8,NA,1,NA,NA,NA,1,NA,NA,NA,80,NA,NA,NA,80,NA,NA,2,2
46872626,"1-({4-[(3,4-Dichlorophenyl)methoxy]phenyl}methyl)azetidine-3-carboxylic acid",366.2,C18H17Cl2NO3,"InChI=1S/C18H17Cl2NO3/c19-16-6-3-13(7-17(16)20)11-24-15-4-1-12(2-5-15)8-21-9-14(10-21)18(22)23/h1-7,14H,8-11H2,(H,22,23)",C1C(CN1CC2=CC=C(C=C2)OCC3=CC(=C(C=C3)Cl)Cl)C(=O)O,WAAWETUDFSIYSD-UHFFFAOYSA-N,8,1.5,1,NA,1,NA,NA,3,NA,NA,93,NA,93,NA,NA,279,NA,NA,3,5
46874984,"[(2R,3S,4R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",335.23,C11H16N2O8P,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11?/m1/s1",C1=CC(=C[N+](=C1)C2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N,DAYLJWODMCOQEW-YIPHXTPMSA-O,1,-3.4,17,3,3,5,NA,64,NA,NA,1059,187,187,312,NA,3988,NA,NA,5,92
46878350,"(2S,3S,4S,5R,6R)-6-[(2S,4S,5S,6S)-2-[[(3S,4Ar,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30?,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6C([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-YFINQFFOSA-N,6,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
46878528,Methylglyoxal-lysine dimer,341.43,C16H29N4O4,"InChI=1S/C16H28N4O4/c1-12-10-19(8-4-2-6-13(17)15(21)22)11-20(12)9-5-3-7-14(18)16(23)24/h10-11,13-14H,2-9,17-18H2,1H3,(H-,21,22,23,24)/p+1/t13-,14-/m0/s1",CC1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N,NVJLIMSDAPOFHF-KBPBESRZSA-O,4,-4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
46878529,Glyoxal-lysine dimer,327.4,C15H27N4O4,"InChI=1S/C15H26N4O4/c16-12(14(20)21)5-1-3-7-18-9-10-19(11-18)8-4-2-6-13(17)15(22)23/h9-13H,1-8,16-17H2,(H-,20,21,22,23)/p+1/t12-,13-/m0/s1",C1=C[N+](=CN1CCCC[C@@H](C(=O)O)N)CCCC[C@@H](C(=O)O)N,MOISNZWLLXDVFT-STQMWFEESA-O,4,-5,1,NA,NA,NA,NA,2,NA,NA,90,NA,NA,NA,NA,179,NA,NA,2,3
46881064,"[(2R,4R,5S,6R)-2-Hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate",816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/m0/s1",C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-ANDWMEETSA-N,5,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
46881198,"(S)-1-(2-Chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine-4(5H)-one",358.74,C15H14ClF3N4O,"InChI=1S/C15H14ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-9,13H,6H2,1H3,(H,21,22,24)/t8-,9?,13?/m0/s1",C[C@@H](CC1=NC2C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F,JPHHGFNKNXDZSD-BVDKZHGWSA-N,5,3.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
46881199,"(R)-1-(2-Chlorophenyl)-6-(3,3,3-trifluoro-2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine-4(5H)-one",358.74,C15H14ClF3N4O,"InChI=1S/C15H14ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-9,13H,6H2,1H3,(H,21,22,24)/t8-,9?,13?/m1/s1",C[C@H](CC1=NC2C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F,JPHHGFNKNXDZSD-BGQFSCJGSA-N,5,3.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
46881223,Ribaverin,260.2,C8H12N4O6,"InChI=1S/C8H12N4O6/c9-6(16)7-10-2-12(11-7)18-8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8+/m1/s1",C1=NC(=NN1O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,XIVHPSKHXJACCX-DJSMDIAISA-N,3,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
46882534,Dominicin,845.1,C43H72N8O9,"InChI=1S/C43H72N8O9/c1-10-24(6)32-38(55)44-28(22-23(4)5)41(58)51-21-15-18-31(51)42(59)49-19-13-16-29(49)37(54)48-35(27(9)52)43(60)50-20-14-17-30(50)36(53)45-33(25(7)11-2)39(56)47-34(26(8)12-3)40(57)46-32/h23-35,52H,10-22H2,1-9H3,(H,44,55)(H,45,53)(H,46,57)(H,47,56)(H,48,54)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)[C@H](C)O)CC(C)C)[C@@H](C)CC)[C@@H](C)CC,FVVRFBNEAGLTKU-PJXLCCQKSA-N,5,4.1,1,1,NA,1,NA,1,NA,NA,91,91,NA,91,NA,91,NA,NA,4,4
46882877,Peoniflorin,480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1",C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-QYDSDWLYSA-N,7,-1,24,7,2,18,NA,30,1,NA,1401,409,117,1051,NA,1751,58,NA,6,82
46882878,"[(2R,3S,4S,5R,6S)-6-[[(1R,2S,3S,5S,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1",C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-QFZPXPOBSA-N,4,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
46882883,"[(1R,2S,3S,5S,6R,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate",496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1",C[C@]12C[C@@]3([C@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,FCHVXNVDFYXLIL-QYDSDWLYSA-N,4,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
46883536,Avagacestat,520.9,C20H17ClF4N4O4S,"InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1",C1=CC(=CC=C1S(=O)(=O)N(CC2=C(C=C(C=C2)C3=NOC=N3)F)[C@H](CCC(F)(F)F)C(=O)N)Cl,XEAOPVUAMONVLA-QGZVFWFLSA-N,10,4,25,2,NA,NA,NA,NA,NA,NA,1962,157,NA,NA,NA,NA,NA,NA,2,27
46883899,N-[(4-Bromophenyl)methyl]-4-chloro-N-[(3R)-hexahydro-2-oxo-1H-azepin-3-yl]-Benzenesulfonamide,471.8,C19H20BrClN2O3S,"InChI=1S/C19H20BrClN2O3S/c20-15-6-4-14(5-7-15)13-23(18-3-1-2-12-22-19(18)24)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2,(H,22,24)/t18-/m1/s1",C1CCNC(=O)[C@@H](C1)N(CC2=CC=C(C=C2)Br)S(=O)(=O)C3=CC=C(C=C3)Cl,KTCJYACFOQWRDO-GOSISDBHSA-N,5,4.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
46887429,"(8S,9Z)-Heptadeca-1,9-diene-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16?,17-/m0/s1",CCCCCCC/C=C\\[C@@H](C#CC#CC(C=C)O)O,QWCNQXNAFCBLLV-KJGFWLTQSA-N,5,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
46887680,(20R)-Ginsenoside Rg3,785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-CZIWJLDFSA-N,5,4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
46888171,Ganoderic acid SZ,452.7,C30H44O3,"InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1",C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,AQUHIKXTCOSRFY-GOEVOFJGSA-N,6,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
46888220,Ganoderic acid DM,468.7,C30H44O4,"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23+,28-,29-,30+/m1/s1",C[C@H](CC/C=C(/C)\\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,ZTKZZRIVAYGFSF-YQDYMHCHSA-N,5,6.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
46889081,"(2R,3R,4S,5S,6R)-2-[(3R)-1,7-Bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol",594.6,C30H42O12,"InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27-,28-,29-,30+/m1/s1",C1[C@]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](CCCCC3=CC=C(C=C3)O)CCC4=CC=C(C=C4)O)O)O)O)O)(CO)O,JLMGCBFIPZDHLZ-RMVWXMGCSA-N,5,1.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
46889473,(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoic acid,760.9,C37H60N8O9,"InChI=1S/C37H60N8O9/c1-20(2)16-24(38)32(48)41-25(12-14-30(39)46)33(49)42-26(13-15-31(40)47)34(50)43-27(17-21(3)4)35(51)44-28(18-22(5)6)36(52)45-29(37(53)54)19-23-10-8-7-9-11-23/h7-11,20-22,24-29H,12-19,38H2,1-6H3,(H2,39,46)(H2,40,47)(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,53,54)/t24-,25-,26-,27-,28-,29-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,VOOFUNKBLIGEBY-AQRCPPRCSA-N,4,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
46890010,"(2s,3s)-3-(3,5-Dihydroxyphenyl)-2-(4-Hydroxyphenyl)-4-[(E)-2-(4-Hydroxyphenyl)ethenyl]-2,3-Dihydro-1-Benzofuran-6-Yl beta-D-Glucopyranoside",616.6,C34H32O11,"InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1",C1=CC(=CC=C1/C=C/C2=C3[C@@H]([C@H](OC3=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)O,NHYFNLFVNSLRES-YNVKLIFMSA-N,6,3.6,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
46897895,"(3R,5R)-5-[3-[Dideuterio(fluoranyl)methoxy]phenyl]-3-[[(1R)-1-phenylethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one",473.5,C26H24F4N2O2,"InChI=1S/C26H24F4N2O2/c1-17(18-6-3-2-4-7-18)31-23-15-24(19-8-5-9-22(14-19)34-16-27)32(25(23)33)21-12-10-20(11-13-21)26(28,29)30/h2-14,17,23-24,31H,15-16H2,1H3/t17-,23-,24-/m1/s1/i16D2,27-1",[2H]C([2H])(OC1=CC=CC(=C1)[C@H]2C[C@H](C(=O)N2C3=CC=C(C=C3)C(F)(F)F)N[C@H](C)C4=CC=CC=C4)[18F],VIZNNWKKQKFIOX-PBLBBCFXSA-N,5,5.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
46898088,(2S)-2-Amino-4-{hydroxy[hydroxy(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]phosphoryl}butanoic acid,364.24,C12H17N2O9P,"InChI=1S/C12H17N2O9P/c1-23-9-5-6(4-8(10(9)15)14(19)20)12(18)24(21,22)3-2-7(13)11(16)17/h4-5,7,12,15,18H,2-3,13H2,1H3,(H,16,17)(H,21,22)/t7-,12?/m0/s1",COC1=CC(=CC(=C1O)[N+](=O)[O-])C(O)P(=O)(CC[C@@H](C(=O)O)N)O,PEXVMHLARUAHNC-KAJCPDDVSA-N,7,-3.4,NA,NA,NA,5,NA,NA,1,NA,NA,NA,NA,426,NA,NA,85,NA,2,6
46905267,Gal(a1-6)Hex,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4?,5+,6-,7+,8+,9-,10-,11-,12+/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCC2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O,DLRVVLDZNNYCBX-NAXWWCMCSA-N,5,-4.7,2,NA,2,6,NA,6,NA,NA,131,NA,131,393,NA,393,NA,NA,4,16
46906084,4-O-(2-Acetamido-2-deoxy-beta-D-galactopyranosyl)-D-galactopyranose,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)CO)O)O,DRHGSSXSNNHAAL-KMJSDMRTSA-N,3,-4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
46907787,"(S)-(+)-Tert-Butyl 2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate",457,C23H25ClN4O2S,"InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1",CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C,DNVXATUJJDPFDM-KRWDZBQOSA-N,8,4.9,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,219,NA,NA,1,3
46907871,1-Palmitoyl-2-azelaoylphosphatidylcholine,666.8,C33H65NO10P,"InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/p+1/t30-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O,GHQQYDSARXURNG-SSEXGKCCSA-O,2,8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
46907875,O-[1-O-Palmitoyl-2-O-(9-oxononanoyl)-L-glycero-3-phospho]choline,650.8,C33H65NO9P,"InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/p+1/t31-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O,PPTNNIINSOQWCE-WJOKGBTCSA-O,2,7.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,1,2
46910386,"1-(4-Methoxyphenyl)-4-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)piperazine",380.5,C24H32N2O2,"InChI=1S/C24H32N2O2/c1-16-17(2)23-21(15-24(4,5)28-23)18(3)22(16)26-13-11-25(12-14-26)19-7-9-20(27-6)10-8-19/h7-10H,11-15H2,1-6H3",CC1=C(C2=C(CC(O2)(C)C)C(=C1N3CCN(CC3)C4=CC=C(C=C4)OC)C)C,BBLZNCBOMKSSDU-UHFFFAOYSA-N,5,5.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46912314,CID 46912314,286.29,C12H14N8O,"InChI=1S/C12H14N8O/c1-7(21)3-4-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-5-6-15-20/h5-6H,3-4H2,1-2H3,(H2,13,16,17)",CC(=O)CCC1=NC(=C2C(=N1)N(C(=N2)N3N=CC=N3)C)N,PLXYHOBIHWLDSZ-UHFFFAOYSA-N,7,0,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
46912755,"2,2,3,3-Tetramethylcyclopropanecarboxylic acid [3-(2-[11C]methoxyethyl)-4,5-dimethyl-3H-thiazol-(2Z)-ylidene]amide",309.5,C16H26N2O2S,"InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3/i7-1",CC1=C(SC(=NC(=O)C2C(C2(C)C)(C)C)N1CCO[11CH3])C,JKGIMVBQKSRTGX-JZRMKITLSA-N,7,3.2,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
46913790,S-Phenyl 5-[2-[2-(2-azidoethoxy)ethoxy]ethoxymethyl]-7-hydroxy-2-oxochromene-3-carbothioate,485.5,C23H23N3O7S,"InChI=1S/C23H23N3O7S/c24-26-25-6-7-30-8-9-31-10-11-32-15-16-12-17(27)13-21-19(16)14-20(22(28)33-21)23(29)34-18-4-2-1-3-5-18/h1-5,12-14,27H,6-11,15H2",C1=CC=C(C=C1)SC(=O)C2=CC3=C(C=C(C=C3OC2=O)O)COCCOCCOCCN=[N+]=[N-],IKPAZHGQVDUSFF-UHFFFAOYSA-N,2,4,NA,NA,NA,6,NA,4,NA,NA,NA,NA,NA,474,NA,316,NA,NA,2,10
46914487,N-((Benzofuran-2-yl)methyl)-N''-(4''-methoxybenzyl)piperazine,336.4,C21H24N2O2,"InChI=1S/C21H24N2O2/c1-24-19-8-6-17(7-9-19)15-22-10-12-23(13-11-22)16-20-14-18-4-2-3-5-21(18)25-20/h2-9,14H,10-13,15-16H2,1H3",COC1=CC=C(C=C1)CN2CCN(CC2)CC3=CC4=CC=CC=C4O3,YCWVGXHIBUBRER-UHFFFAOYSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
46916176,"6-(Benzo[d][1,3]dioxol-5-yl)-N-neopentylquinazolin-4-amine",335.4,C20H21N3O2,"InChI=1S/C20H21N3O2/c1-20(2,3)10-21-19-15-8-13(4-6-16(15)22-11-23-19)14-5-7-17-18(9-14)25-12-24-17/h4-9,11H,10,12H2,1-3H3,(H,21,22,23)",CC(C)(C)CNC1=NC=NC2=C1C=C(C=C2)C3=CC4=C(C=C3)OCO4,OSWHZHVVVZAPRN-UHFFFAOYSA-N,6,5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
46916280,"(((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)methyl)phosphonic (((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric) anhydride",564.3,C16H26N2O16P2,"InChI=1S/C16H26N2O16P2/c19-3-6-10(21)13(24)12(23)8(32-6)5-35(27,28)34-36(29,30)31-4-7-11(22)14(25)15(33-7)18-2-1-9(20)17-16(18)26/h1-2,6-8,10-15,19,21-25H,3-5H2,(H,27,28)(H,29,30)(H,17,20,26)/t6-,7-,8-,10+,11-,12+,13+,14-,15-/m1/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O,WUPLBUVQIJIOHV-PPSAJGQHSA-N,4,-6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,1,1
46917109,"7-Decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)-4h-1-benzopyran-4-one",426.5,C25H30O6,"InChI=1S/C25H30O6/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3",CCCCCCCCCCC1=CC2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C(=C3)O)O)O)O,ZHMJMOHQHJTLML-UHFFFAOYSA-N,3,7.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
46919031,[11C]-Tariquidar,645.7,C38H38N4O6,"InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)/i3-1",COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)OC)O[11CH3])OC,LGGHDPFKSSRQNS-KTXUZGJCSA-N,3,6.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
46926218,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41+,52+,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-CYERVDNRSA-N,0,-3.9,276,390,7,107,1,136,22,6,10977,15511,278,4256,40,5409,875,239,8,945
46926973,"2-(2',3-Dimethyl-[2,4'-bipyridin]-5-yl)-N-(5-(pyrazin-2-yl)pyridin-2-yl)acetamide",396.4,C23H20N6O,"InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)",CC1=CC(=CN=C1C2=CC(=NC=C2)C)CC(=O)NC3=NC=C(C=C3)C4=NC=CN=C4,XXYGTCZJJLTAGH-UHFFFAOYSA-N,11,1.8,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
46930721,"Cbz-Leu-D,L-Phe-CONH-(CH(2))(3)-adenin-9-yl",614.7,C32H38N8O5,"InChI=1S/C32H38N8O5/c1-21(2)16-25(39-32(44)45-18-23-12-7-4-8-13-23)30(42)38-24(17-22-10-5-3-6-11-22)27(41)31(43)34-14-9-15-40-20-37-26-28(33)35-19-36-29(26)40/h3-8,10-13,19-21,24-25H,9,14-18H2,1-2H3,(H,34,43)(H,38,42)(H,39,44)(H2,33,35,36)/t24?,25-/m0/s1",CC(C)C[C@@H](C(=O)NC(CC1=CC=CC=C1)C(=O)C(=O)NCCCN2C=NC3=C(N=CN=C32)N)NC(=O)OCC4=CC=CC=C4,OVLNPOAZKHQAAD-BBMPLOMVSA-N,6,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
46930982,"3-[[2-[2-[2-[[(2R,3R)-2-[[(2R,3R,4S)-4-[[(2S)-2-[[6-Amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium",1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23-,24-,25+,29-,30-,34-,35+,36-,37+",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)C(=O)N[C@@H](C(C2=CN=CN2)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@@H](C)[C@@H]([C@@H](C)C(=O)N[C@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-NHOVFDEISA-O,8,-7.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
46930990,"(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18+/t25-,26-,27+,28+,29?,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1",CC[C@@H]\\1CC[C@H]2C([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C\\C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-WFTQPAASSA-N,5,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
46930993,Cubicin,1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-QAMDLYIKSA-N,10,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
46930997,"2-{(2Z)-2-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylene]-3-methoxy-2H-pyrrol-5-yl}-1H-indole",317.4,C20H19N3O,"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17+,19-10-",CC1=CC(=C(N1)/C=C\\2/C(=C/C(=C\\3/C=C4C=CC=CC4=N3)/N2)OC)C,CVCLJVVBHYOXDC-LKIBBAOUSA-N,5,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
46932338,Arg-His-Asp,426.43,C16H26N8O6,"InChI=1S/C16H26N8O6/c17-9(2-1-3-21-16(18)19)13(27)23-10(4-8-6-20-7-22-8)14(28)24-11(15(29)30)5-12(25)26/h6-7,9-11H,1-5,17H2,(H,20,22)(H,23,27)(H,24,28)(H,25,26)(H,29,30)(H4,18,19,21)/t9-,10-,11-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N,BMNVSPMWMICFRV-DCAQKATOSA-N,3,-5.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
46933844,Tenuifoliside A,682.6,C31H38O17,"InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)46-28-24(37)20(12-32)47-31(28,14-33)48-30-26(39)25(38)23(36)21(45-30)13-44-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+/t20-,21-,23-,24-,25+,26-,28+,30-,31+/m1/s1",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O,BBUQNXDJRVCZTI-FNUXIAMKSA-N,6,-0.5,2,1,NA,NA,NA,NA,NA,NA,169,85,NA,NA,NA,NA,NA,NA,2,3
46934590,Destruxin DE,593.7,C29H47N5O8,"InChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)/t17-,18-,19-,20-,21+,23-,24-/m0/s1",CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)O[C@@H](C(=O)N2CCC[C@H]2C(=O)N1)C[C@H]3CO3)C)C)C(C)C)C,NIAYGGCQOYIHAF-OHOJESAGSA-N,3,1.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
46936189,"(2R)-2-[[(1R)-1-[(6R)-2-Amino-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2R)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid",607.7,C31H41N7O6,"InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23-,24-,25-,26-/m1/s1",CC(C)C[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C=O)NC(=O)[C@@H]([C@H]2CCN=C(N2)N)NC(=O)N[C@H](CC3=CC=CC=C3)C(=O)O,MRXDGVXSWIXTQL-ZFXZZAOISA-N,5,1.8,2,NA,NA,1,NA,3,NA,NA,131,NA,NA,65,NA,196,NA,NA,3,6
46936192,Glc(b1-4)Ido(a1-4)a-Ido,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-BYLHFPJWSA-N,3,-6.9,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,137,NA,NA,2,3
46936354,"(2R,4Ar,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid",570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33+,34+/m0/s1",C[C@@]12CC[C@@](C[C@H]1C3=CC(=O)[C@H]4[C@@]5(CC[C@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-SZTGPWMUSA-N,6,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
46936377,"[(4Z,6Z,8R,9R,10Z,12R,13R,14R,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17+,22+,23+,24+,26+/m0/s1",C[C@@H]1C[C@H]([C@@H]([C@@H](/C=C(\\[C@H]([C@@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)/C)C)O)OC,QTQAWLPCGQOSGP-GBTDJJJQSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
46936393,Mafp,370.5,C21H36FO2P,"InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13+,17-16+/t25-/m1/s1",CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC[P@@](=O)(OC)F,KWKZCGMJGHHOKJ-PDXKBQATSA-N,2,6.9,4,NA,NA,1,NA,1,NA,1,297,NA,NA,74,NA,74,NA,74,4,7
46936438,"(2S,3S)-3-(4-Hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol",463.6,C27H29NO4S,"InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1",C[C@@H](COC1=CC=C(C=C1)[C@H]2[C@@H](SC3=C(O2)C=CC(=C3)O)C4=CC=C(C=C4)O)N5CCCC5,UZOOIPXOYYJULJ-OALGXETFSA-N,3,5.5,9,1,NA,3,NA,9,NA,NA,602,67,NA,201,NA,602,NA,NA,4,22
46936572,"[(4Z,6Z,8R,9R,10Z,12R,13R,14R,16S)-19-[2-(Dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1",C[C@@H]1C[C@H]([C@@H]([C@@H](/C=C(\\[C@H]([C@@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)\\C)OC)OC(=O)N)/C)C)O)OC,KUFRQPKVAWMTJO-QSTRRNJOSA-N,4,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
46936613,2-(3-Carboxyamido-3-(trimethylammonio)propyl)histidine,298.36,C13H24N5O3,"InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1",C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N,FOOBQHKMWYGHCE-UWVGGRQHSA-O,5,-3.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
46936676,"[(2S)-3-[[(2R)-2,3-Dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexadecanoate",484.6,C22H45O9P,"InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)O,BVJSKAUUFXBDOB-RTWAWAEBSA-N,2,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
46936764,(2R)-2-Amino-5-(1-aminobutylideneamino)pentanoic acid,201.27,C9H19N3O2,"InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m1/s1",CCCC(=NCCC[C@H](C(=O)O)N)N,KRILJVOCVSUPMA-SSDOTTSWSA-N,0,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
46936777,Pantothenoylaminoethenethiol,276.35,C11H20N2O4S,"InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5+/t9-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCC(=O)N/C=C/S)O,GVPONLWGQFZYSV-CYNONHLPSA-N,4,-1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,243,NA,NA,1,3
46936879,Cpad,663.4,C21H27N7O14P2,"InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1",C1=CC(=NC(=C1)C(=O)N)[C@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]3[C@@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O,LFERELMXERXKKQ-NYTQINMXSA-N,3,-5.9,1,NA,1,1,NA,1,NA,NA,85,NA,85,85,NA,85,NA,NA,4,4
46937007,"[(2R,3R,4R,5R)-2,3,4-Trihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]methyl dihydrogen phosphate",340.12,C6H14O12P2,"InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m1/s1",C([C@@H]1[C@@H]([C@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O,RNBGYGVWRKECFJ-JGWLITMVSA-N,5,-5.6,2,1,NA,NA,NA,NA,NA,NA,129,64,NA,NA,NA,NA,NA,NA,2,3
46937262,(4-Methoxyphenyl)-morpholin-4-yl-sulfanyl-sulfanylidene-$l^{5}-phosphane,289.4,C11H16NO2PS2,"InChI=1S/C11H16NO2PS2/c1-13-10-2-4-11(5-3-10)15(16,17)12-6-8-14-9-7-12/h2-5H,6-9H2,1H3,(H,16,17)",COC1=CC=C(C=C1)P(=S)(N2CCOCC2)S,QDSAKNAFJWRQIV-UHFFFAOYSA-N,7,3,2,1,NA,2,NA,6,NA,NA,132,66,NA,132,NA,395,NA,NA,4,11
46937906,Trp-Cys,307.37,C14H17N3O3S,"InChI=1S/C14H17N3O3S/c15-10(13(18)17-12(7-21)14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20)/t10-,12-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N,SMDQRGAERNMJJF-JQWIXIFHSA-N,4,-1.4,2,NA,NA,2,NA,1,NA,NA,182,NA,NA,182,NA,91,NA,NA,3,5
46937961,Ser-Cys,208.24,C6H12N2O4S,"InChI=1S/C6H12N2O4S/c7-3(1-9)5(10)8-4(2-13)6(11)12/h3-4,9,13H,1-2,7H2,(H,8,10)(H,11,12)/t3-,4-/m0/s1",C([C@@H](C(=O)N[C@@H](CS)C(=O)O)N)O,FFOKMZOAVHEWET-IMJSIDKUSA-N,5,-3.9,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
46941708,"Ethyl 2-(3-amino-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)acetate",220.27,C12H16N2O2,"InChI=1S/C12H16N2O2/c1-2-16-11(15)6-9-4-3-8-5-10(13)7-14-12(8)9/h5,7,9H,2-4,6,13H2,1H3",CCOC(=O)CC1CCC2=C1N=CC(=C2)N,IEMGWBMVQLVHEY-UHFFFAOYSA-N,2,0.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
46942239,"(6Ar,6aR,6bR,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20?,21-,22?,23-,24?,25+,27-,28+,29-,30-/m1/s1",CC1[C@H]2[C@H]3CC[C@@H]4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-WEVRIXPPSA-N,4,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
46943435,"N-[8-({[5-(Dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide",553.8,C32H47N3O3S,"InChI=1S/C32H47N3O3S/c1-35(2)29-13-9-12-28-27(29)11-10-14-30(28)39(37,38)34-16-8-6-4-3-5-7-15-33-31(36)23-32-20-24-17-25(21-32)19-26(18-24)22-32/h9-14,24-26,34H,3-8,15-23H2,1-2H3,(H,33,36)",CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCNC(=O)CC34CC5CC(C3)CC(C5)C4,TVVCEXXSODKKQE-UHFFFAOYSA-N,2,7.5,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
46944733,VcMMAE,1316.6,C68H105N11O15,"InChI=1S/C68H105N11O15/c1-15-43(8)59(51(92-13)38-55(83)78-37-23-27-50(78)61(93-14)44(9)62(85)71-45(10)60(84)47-24-18-16-19-25-47)76(11)66(89)57(41(4)5)75-65(88)58(42(6)7)77(12)68(91)94-39-46-29-31-48(32-30-46)72-63(86)49(26-22-35-70-67(69)90)73-64(87)56(40(2)3)74-52(80)28-20-17-21-36-79-53(81)33-34-54(79)82/h16,18-19,24-25,29-34,40-45,49-51,56-61,84H,15,17,20-23,26-28,35-39H2,1-14H3,(H,71,85)(H,72,86)(H,73,87)(H,74,80)(H,75,88)(H3,69,70,90)/t43-,44+,45+,49-,50-,51+,56-,57-,58-,59-,60+,61+/m0/s1",CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN4C(=O)C=CC4=O,NLMBVBUNULOTNS-HOKPPMCLSA-N,5,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
46947643,"3,4-Dichloro-N-(2-methyl-1H-indol-5-yl)benzamide",319.2,C16H12Cl2N2O,"InChI=1S/C16H12Cl2N2O/c1-9-6-11-7-12(3-5-15(11)19-9)20-16(21)10-2-4-13(17)14(18)8-10/h2-8,19H,1H3,(H,20,21)",CC1=CC2=C(N1)C=CC(=C2)NC(=O)C3=CC(=C(C=C3)Cl)Cl,ICMYUZJRKLEKDA-UHFFFAOYSA-N,5,4.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
49768327,CID 49768327,1104.3,C61H65N15O6,"InChI=1S/C61H65N15O6/c62-44(24-34-29-67-45-17-6-1-12-39(34)45)56(78)72-50(22-11-23-66-61(64)65)57(79)74-53(27-37-32-70-48-20-9-4-15-42(37)48)59(81)76-54(28-38-33-71-49-21-10-5-16-43(38)49)60(82)75-52(26-36-31-69-47-19-8-3-14-41(36)47)58(80)73-51(55(63)77)25-35-30-68-46-18-7-2-13-40(35)46/h1-10,12-21,29-33,44,50-54,67-71H,11,22-28,62H2,(H2,63,77)(H,72,78)(H,73,80)(H,74,79)(H,75,82)(H,76,81)(H4,64,65,66)/t44-,50-,51-,52-,53-,54-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)N)N,IRJDOVLLPORVJP-WOAIKHIASA-N,2,4.7,4,NA,NA,1,NA,2,NA,NA,299,NA,NA,75,NA,150,NA,NA,3,7
49769052,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",705.9,C39H63NO10,"InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22-,23?,24+,25?,26?,27-,29?,30-,31-,32+,33?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)OC)C)C(=O)O,KRCLQJBBBGFWTC-AGQYDQDLSA-N,2,4.5,8,1,NA,2,NA,1,NA,NA,543,68,NA,136,NA,68,NA,NA,4,12
49769053,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",705.9,C39H63NO10,"InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22-,23?,24-,25?,26?,27-,29?,30+,31+,32-,33?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)OC)C)C(=O)O,KRCLQJBBBGFWTC-GLQXVGEGSA-N,2,4.5,4,NA,NA,2,NA,NA,NA,NA,300,NA,NA,150,NA,NA,NA,NA,2,6
49769054,"(2S,3R,4S,5R)-6-[[2-[[(1R,3As,5aR,5bR,9S,11aR)-3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxo-ethyl]-methoxy-amino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid",719.9,C39H61NO11,"InChI=1S/C39H61NO11/c1-20(2)21-11-16-39(34(47)48)18-17-37(6)22(27(21)39)9-10-24-36(5)14-13-25(35(3,4)23(36)12-15-38(24,37)7)50-26(41)19-40(49-8)32-30(44)28(42)29(43)31(51-32)33(45)46/h21-25,27-32,42-44H,1,9-19H2,2-8H3,(H,45,46)(H,47,48)/t21-,22?,23?,24?,25-,27?,28-,29+,30+,31-,32?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O)OC)C)C(=O)O,LOCKSXNCYQRHCN-QKMXHVNXSA-N,2,4.7,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
49769059,"(1R,3As,5aR,5bR,9S,11aR)-9-[2-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxy-tetrahydropyran-2-yl]-methoxy-amino]acetyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",719.9,C40H65NO10,"InChI=1S/C40H65NO10/c1-22(2)23-12-17-40(35(46)47)19-18-38(6)24(30(23)40)10-11-27-37(5)15-14-28(36(3,4)26(37)13-16-39(27,38)7)51-29(43)20-41(49-9)34-32(45)33(48-8)31(44)25(21-42)50-34/h23-28,30-34,42,44-45H,1,10-21H2,2-9H3,(H,46,47)/t23-,24?,25+,26?,27?,28-,30?,31+,32+,33-,34-,37-,38+,39+,40-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN([C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)OC)O)OC)C)C(=O)O,GJUNOEAUGPUVJQ-FFRAHYOTSA-N,2,5,6,2,NA,1,NA,3,NA,1,454,151,NA,76,NA,227,NA,76,5,13
49769060,"(2S,3S,4S,5R,6R)-6-[[2-[[(1R,3As,5aR,5bR,9S,11aR)-3a-carboxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-2-oxo-ethyl]-methoxy-amino]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid",719.9,C39H61NO11,"InChI=1S/C39H61NO11/c1-20(2)21-11-16-39(34(47)48)18-17-37(6)22(27(21)39)9-10-24-36(5)14-13-25(35(3,4)23(36)12-15-38(24,37)7)50-26(41)19-40(49-8)32-30(44)28(42)29(43)31(51-32)33(45)46/h21-25,27-32,42-44H,1,9-19H2,2-8H3,(H,45,46)(H,47,48)/t21-,22?,23?,24?,25-,27?,28-,29-,30+,31-,32+,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)OC)C)C(=O)O,LOCKSXNCYQRHCN-LIBRNEMVSA-N,2,4.7,4,3,NA,1,NA,NA,NA,1,321,241,NA,80,NA,NA,NA,80,4,9
49769061,"(1R,3As,5aR,5bR,9S,11aR)-9-[2-[[(3R,3aR,6S)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-methoxy-amino]acetyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",701.9,C39H59NO10,"InChI=1S/C39H59NO10/c1-20(2)21-11-16-39(34(45)46)18-17-37(6)22(27(21)39)9-10-24-36(5)14-13-25(35(3,4)23(36)12-15-38(24,37)7)48-26(41)19-40(47-8)32-28(42)30-31(49-32)29(43)33(44)50-30/h21-25,27-32,42-43H,1,9-19H2,2-8H3,(H,45,46)/t21-,22?,23?,24?,25-,27?,28+,29-,30+,31?,32?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H]([C@@H]7C(O6)[C@@H](C(=O)O7)O)O)OC)C)C(=O)O,ISIBREUKEYRYAM-KKKLILCKSA-N,2,5,9,7,NA,4,NA,4,NA,3,673,523,NA,299,NA,299,NA,224,5,27
49769062,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(2R,3S,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",675.9,C38H61NO9,"InChI=1S/C38H61NO9/c1-21(2)22-11-16-38(33(44)45)18-17-36(6)23(29(22)38)9-10-26-35(5)14-13-27(34(3,4)25(35)12-15-37(26,36)7)48-28(41)19-39(46-8)32-31(43)30(42)24(40)20-47-32/h22-27,29-32,40,42-43H,1,9-20H2,2-8H3,(H,44,45)/t22-,23?,24+,25?,26?,27-,29?,30-,31-,32+,35-,36+,37+,38-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN([C@H]6[C@H]([C@H]([C@@H](CO6)O)O)O)OC)C)C(=O)O,WVIULAHUBCNIDS-CERPFRPESA-N,2,4.6,5,2,NA,NA,NA,NA,NA,NA,376,150,NA,NA,NA,NA,NA,NA,2,7
49769064,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",705.9,C39H63NO10,"InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22-,23?,24+,25?,26?,27-,29?,30+,31-,32-,33?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)C)C(=O)O,KRCLQJBBBGFWTC-GBCWROLLSA-N,2,4.5,4,3,1,3,NA,2,NA,3,289,217,72,217,NA,144,NA,217,6,16
49769065,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",705.9,C39H63NO10,"InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22-,23?,24-,25?,26?,27-,29?,30-,31+,32+,33?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC)C)C(=O)O,KRCLQJBBBGFWTC-OQFLNCBRSA-N,2,4.5,3,NA,NA,NA,NA,1,NA,NA,237,NA,NA,NA,NA,79,NA,NA,2,4
49769067,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",689.9,C39H63NO9,"InChI=1S/C39H63NO9/c1-21(2)23-12-17-39(34(45)46)19-18-37(7)24(29(23)39)10-11-26-36(6)15-14-27(35(4,5)25(36)13-16-38(26,37)8)49-28(41)20-40(47-9)33-32(44)31(43)30(42)22(3)48-33/h22-27,29-33,42-44H,1,10-20H2,2-9H3,(H,45,46)/t22-,23-,24?,25?,26?,27-,29?,30-,31+,32+,33?,36-,37+,38+,39-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)N(CC(=O)O[C@H]2CC[C@@]3(C4CCC5C6[C@@H](CC[C@@]6(CC[C@]5([C@@]4(CCC3C2(C)C)C)C)C(=O)O)C(=C)C)C)OC)O)O)O,JXUZILUNMVXMRD-DEVILVAXSA-N,2,5,8,NA,NA,1,NA,NA,NA,NA,644,NA,NA,81,NA,NA,NA,NA,2,9
49769068,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",675.9,C38H61NO9,"InChI=1S/C38H61NO9/c1-21(2)22-11-16-38(33(44)45)18-17-36(6)23(29(22)38)9-10-26-35(5)14-13-27(34(3,4)25(35)12-15-37(26,36)7)48-28(41)19-39(46-8)32-31(43)30(42)24(40)20-47-32/h22-27,29-32,40,42-43H,1,9-20H2,2-8H3,(H,44,45)/t22-,23?,24+,25?,26?,27-,29?,30+,31+,32?,35-,36+,37+,38-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H]([C@@H]([C@@H](CO6)O)O)O)OC)C)C(=O)O,WVIULAHUBCNIDS-SGYSVNACSA-N,2,4.6,2,NA,NA,NA,NA,1,NA,NA,168,NA,NA,NA,NA,84,NA,NA,2,3
49769070,"(1R,3As,5aR,5bR,9S,11aR)-1-isopropenyl-9-[2-[methoxy-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]amino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",705.9,C39H63NO10,"InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22-,23?,24+,25?,26?,27-,29?,30-,31-,32-,33?,36-,37+,38+,39-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)OC)C)C(=O)O,KRCLQJBBBGFWTC-QXDPEZCCSA-N,2,4.5,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
49769071,D-Xyloside,675.9,C38H61NO9,"InChI=1S/C38H61NO9/c1-21(2)22-11-16-38(33(44)45)18-17-36(6)23(29(22)38)9-10-26-35(5)14-13-27(34(3,4)25(35)12-15-37(26,36)7)48-28(41)19-39(46-8)32-31(43)30(42)24(40)20-47-32/h22-27,29-32,40,42-43H,1,9-20H2,2-8H3,(H,44,45)/t22-,23?,24+,25?,26?,27-,29?,30-,31+,32+,35-,36+,37+,38-/m0/s1",CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN([C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)OC)C)C(=O)O,WVIULAHUBCNIDS-JQMTZUDPSA-N,2,4.6,2,NA,NA,NA,NA,1,NA,NA,157,NA,NA,NA,NA,79,NA,NA,2,3
49769200,"4-Oxo-4-[[(1S,4S,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,12+,13+,16?,17?,18+,19?/m1/s1",C[C@@H]1[C@@H]2CCC([C@H]3C24C(OC1OC(=O)CCC(=O)O)O[C@](CC3)(OO4)C)C,FIHJKUPKCHIPAT-RUYKMDFCSA-N,7,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
49771630,,5394,C175H223N66O101P17,"InChI=1S/C175H223N66O101P17/c1-76-44-233(174(256)223-160(76)244)132-35-89(334-352(276,277)297-50-102-87(33-130(313-102)231-23-14-121(182)217-172(231)254)333-351(274,275)308-62-114-97(43-140(326-114)241-75-210-147-159(241)220-165(190)222-163(147)247)342-359(290,291)309-61-113-96(42-139(325-113)240-74-209-146-158(240)219-164(189)221-162(146)246)336-344(260,261)294-46-98-81(242)27-124(310-98)225-17-8-115(176)211-166(225)248)107(318-132)55-302-347(266,267)329-84-30-127(228-20-11-118(179)214-169(228)251)316-105(",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OCCCNC(=O)CCC1=CC2=C(C=C1)NC=N2)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC,CIVBWIOSWOXNMT-UHFFFAOYSA-N,0,-33.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
49771836,5'-Tcgtcgttttgtcgttttgtcgtt-3',7409,C236H304N70O159P24,"InChI=1S/C236H304N70O159P24/c1-91-47-287(223(332)269-193(91)308)157-23-105(307)129(419-157)61-396-467(349,350)448-111-29-163(289-49-93(3)195(310)271-225(289)334)425-135(111)67-407-484(383,384)460-123-41-175(301-85-247-181-187(301)257-213(241)263-207(181)322)437-147(123)79-414-469(353,354)444-107-25-159(284-20-16-154(238)254-220(284)329)421-132(107)64-399-474(363,364)450-113-31-165(291-51-95(5)197(312)273-227(291)336)433-143(113)75-409-488(391,392)464-127-45-179(305-89-251-185-191(305)261-217(245)267-211(185",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N),SCWBTNQKFZZZTM-UHFFFAOYSA-N,2,-47.2,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
49775756,"(5R,9S,13S)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15?,16?,18+,19+,20?/m0/s1",C[C@@]12CCC[C@@](C1CCC34C2CC[C@@H](C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-ZTJPGZAWSA-N,4,5.4,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
49777913,"5-Oxo-5H-furo[3,2-g]chromene-6-carbaldehyde",276.24,C14H12O6,"InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-9(11)10(16)7(5-15)6-20-13/h3-6,10,16H,1-2H3",COC1=C2C(C(=COC2=C(C3=C1C=CO3)OC)C=O)O,XJJJLICCTKMUNX-UHFFFAOYSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
49779607,"1-(2,4-Dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide",617.5,C30H25Cl2F3N4OS,"InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)",CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F,VQOCBFYUDSBDCZ-UHFFFAOYSA-N,7,9,9,NA,NA,4,NA,7,NA,NA,581,NA,NA,258,NA,452,NA,NA,3,20
49783415,(1-Butylpiperidin-4-yl)methyl 4-amino-3-methoxybenzoate,320.4,C18H28N2O3,"InChI=1S/C18H28N2O3/c1-3-4-9-20-10-7-14(8-11-20)13-23-18(21)15-5-6-16(19)17(12-15)22-2/h5-6,12,14H,3-4,7-11,13,19H2,1-2H3",CCCCN1CCC(CC1)COC(=O)C2=CC(=C(C=C2)N)OC,DZZIAERGLDKTBT-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
49783953,4-(N-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-(trifluoromethoxy)benzyl)sulfamoyl)benzoic acid,554.8,C21H13ClF6N2O5S,"InChI=1S/C21H13ClF6N2O5S/c22-17-9-14(20(23,24)25)10-29-18(17)30(11-12-1-5-15(6-2-12)35-21(26,27)28)36(33,34)16-7-3-13(4-8-16)19(31)32/h1-10H,11H2,(H,31,32)",C1=CC(=CC=C1CN(C2=C(C=C(C=N2)C(F)(F)F)Cl)S(=O)(=O)C3=CC=C(C=C3)C(=O)O)OC(F)(F)F,IJGQFZYYEHCCIZ-UHFFFAOYSA-N,7,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
49784851,"4-Amino-18,20-Dimethyl-7-Thia-3,5,11,15-Tetraazatricyclo[15.3.1.1(2,6)]docosa-1(20),2,4,6(22),17(21),18-Hexaene-10,16-Dione",385.5,C19H23N5O2S,"InChI=1S/C19H23N5O2S/c1-11-8-12(2)14-9-13(11)15-10-17(24-19(20)23-15)27-7-4-16(25)21-5-3-6-22-18(14)26/h8-10H,3-7H2,1-2H3,(H,21,25)(H,22,26)(H2,20,23,24)",CC1=CC(=C2C=C1C3=CC(=NC(=N3)N)SCCC(=O)NCCCNC2=O)C,OMFBVBRFVYLRQT-UHFFFAOYSA-N,9,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
49788945,N-[2-[4-(3-Cyanopyridin-2-yl)piperazin-1-yl]ethyl]-3-[11C]methoxybenzamide,364.4,C20H23N5O2,"InChI=1S/C20H23N5O2/c1-27-18-6-2-4-16(14-18)20(26)23-8-9-24-10-12-25(13-11-24)19-17(15-21)5-3-7-22-19/h2-7,14H,8-13H2,1H3,(H,23,26)/i1-1",[11CH3]OC1=CC=CC(=C1)C(=O)NCCN2CCN(CC2)C3=C(C=CC=N3)C#N,QYYHRSROCIJIIK-BJUDXGSMSA-N,2,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
49792850,Bms-986020,482.5,C29H26N2O5,"InChI=1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1",CC1=NOC(=C1NC(=O)O[C@H](C)C2=CC=CC=C2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5(CC5)C(=O)O,GQBRZBHEPUQRPL-LJQANCHMSA-N,8,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
49796325,"(3R)-3alpha,6beta,9-Trimethyl-3a,4,5,6,6abeta,7,8,9,10aalpha,10b-decahydro-9beta,10bbeta-epidioxypyrano[4,3,2-jk][2]benzoxepin-2(3H)-one",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11?,13-,14-,15-/m1/s1",C[C@@H]1CCC2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C,BLUAFEHZUWYNDE-JNZKJBQJSA-N,7,2.8,16,5,1,2,NA,17,NA,NA,724,226,45,90,NA,769,NA,NA,5,41
49796490,"(6E,8S)-1-Methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7?/t15-/m0/s1",CC1=CCCC(=C)/C=C/[C@@H](CC1)C(C)C,GAIBLDCXCZKKJE-OYXBEGFWSA-N,5,4.7,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,69,NA,69,NA,NA,3,4
49798103,"(6Z)-2,5-Dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11-/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1",C1=CC(=CC=C1/C=C/C(=C/2\\C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O,IAVUBSCVWHLRGE-HMGSBZAVSA-N,4,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
49799009,Haemanthidine,317.34,C17H19NO5,"InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15-,16-,17+/m1/s1",CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@@H](CN2[C@@H](C4=CC5=C(C=C34)OCO5)O)O,ZSTPNQLNQBRLQF-QLNKUFCHSA-N,5,0.7,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
49800004,Polymyxin b,1203.5,C56H98N16O13,"InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38-,39+,40+,41+,42+,43-,45+,46+/m1/s1",CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O,WQVJHHACXVLGBL-BPJDFBQWSA-N,14,-2.5,2,NA,NA,2,NA,1,NA,NA,133,NA,NA,96,NA,48,NA,NA,3,5
49800054,Anzemet Cinv,324.4,C19H20N2O3,"InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13-,14?/m1/s1",C1[C@@H]2CC(C[C@@H]3N2CC(=O)C1C3)OC(=O)C4=CNC5=CC=CC=C54,UKTAZPQNNNJVKR-CEUNDQEZSA-N,11,3.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,66,NA,NA,66,NA,2,2
49805623,"N,N'-([Cyclohexylmethylene]di-4,1-phenylene)bis(2-[1-pyrrolidinyl]acetamide)",502.7,C31H42N4O2,"InChI=1S/C31H42N4O2/c36-29(22-34-18-4-5-19-34)32-27-14-10-25(11-15-27)31(24-8-2-1-3-9-24)26-12-16-28(17-13-26)33-30(37)23-35-20-6-7-21-35/h10-17,24,31H,1-9,18-23H2,(H,32,36)(H,33,37)",C1CCC(CC1)C(C2=CC=C(C=C2)NC(=O)CN3CCCC3)C4=CC=C(C=C4)NC(=O)CN5CCCC5,XBMAWUUWZFZYLS-UHFFFAOYSA-N,2,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
49806720,Alectinib,482.6,C30H34N4O2,"InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3",CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C,KDGFLJKFZUIJMX-UHFFFAOYSA-N,13,5.2,1,1,NA,NA,NA,NA,NA,NA,59,59,NA,NA,NA,NA,NA,NA,2,2
49817346,"2-[11C]Methyl-5-[6-phenylpyridazine-3-yl]octahydropyrrolo[3,4-c]pyrrole",279.37,C17H20N4,"InChI=1S/C17H20N4/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13/h2-8,14-15H,9-12H2,1H3/t14-,15+/i1-1",[11CH3]N1C[C@@H]2CN(C[C@@H]2C1)C3=NN=C(C=C3)C4=CC=CC=C4,GTMRUYCIJSNXGB-IIBOHEFNSA-N,2,2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
49817347,"2-(5-[11C]Methyl-hexahydro-pyrrolo[3,4-c]pyrrol-2-yl)-xanthene-9-one",321.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14,16,18H,9-12H2,1H3/t13-,14+,16?,18?/i1-1",[11CH3]N1C[C@@H]2CN(C[C@@H]2C1)C3=CC4=C(C=C3)OC5C=CC=CC5C4=O,XNQNNSHGPQNLDM-SCJMQGKZSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
49822116,CID 49822116,451.4,C22H22F5N5,"InChI=1S/C22H22F5N5/c23-16-3-4-18(17(24)12-16)31-9-7-30(8-10-31)13-15-5-6-32-19(11-14-1-2-14)28-29-21(32)20(15)22(25,26)27/h3-6,12,14H,1-2,7-11,13H2",C1CC1CC2=NN=C3N2C=CC(=C3C(F)(F)F)CN4CCN(CC4)C5=C(C=C(C=C5)F)F,BNJUYVSEWGRELC-UHFFFAOYSA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
49822698,"(5E)-5-[(3Ar,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid",352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10?,15-8+/t14-,16+,17+,18+,19-/m0/s1",CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C\\CCCC(=O)O)/O2)O)O,KAQKFAOMNZTLHT-MWTQYZNASA-N,0,2.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
49827815,"Methyl (4aS,6aR,6bS,12aS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate",505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20?,22?,24?,29-,30+,31+,32-/m0/s1",C[C@@]12CC[C@]3(CCC(CC3C1C(=O)C=C4[C@]2(CCC5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,WPTTVJLTNAWYAO-UFHYVYMVSA-N,8,6.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
49830198,"(6R)-3-Allyl-1,2,3,4,5,6-hexahydro-6,11-dimethyl-2,6-methano-3-benzazocin-8-ol",257.37,C17H23NO,"InChI=1S/C17H23NO/c1-4-8-18-9-7-17(3)12(2)16(18)10-13-5-6-14(19)11-15(13)17/h4-6,11-12,16,19H,1,7-10H2,2-3H3/t12?,16?,17-/m1/s1",CC1C2CC3=C([C@@]1(CCN2CC=C)C)C=C(C=C3)O,LGQCVMYAEFTEFN-UAIPMZCESA-N,2,2.5,2,1,NA,NA,NA,3,NA,NA,136,68,NA,NA,NA,204,NA,NA,3,6
49830258,2-(2-Amino-1H-benzo[d]imidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine,396.4,C23H20N6O,"InChI=1S/C23H20N6O/c1-30-19-13-7-10-16-20(19)27-23(28-21(16)25-14-15-8-3-2-4-9-15)29-18-12-6-5-11-17(18)26-22(29)24/h2-13H,14H2,1H3,(H2,24,26)(H,25,27,28)",COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N,NHAMBLRUUJAFOY-UHFFFAOYSA-N,7,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
49830260,"2-(2H-Benzo[b][1,4]oxazin-4(3H)-yl)-N-benzyl-5,6,7,8-tetrahydroquinazolin-4-amine",372.5,C23H24N4O,"InChI=1S/C23H24N4O/c1-2-8-17(9-3-1)16-24-22-18-10-4-5-11-19(18)25-23(26-22)27-14-15-28-21-13-7-6-12-20(21)27/h1-3,6-9,12-13H,4-5,10-11,14-16H2,(H,24,25,26)",C1CCC2=C(C1)C(=NC(=N2)N3CCOC4=CC=CC=C43)NCC5=CC=CC=C5,RMZPVQQGYVSLAP-UHFFFAOYSA-N,7,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
49830684,1-(7-Methoxyquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea,362.31,C17H13F3N4O2,"InChI=1S/C17H13F3N4O2/c1-26-10-5-6-11-12(7-8-21-13(11)9-10)22-16(25)24-15-4-2-3-14(23-15)17(18,19)20/h2-9H,1H3,(H2,21,22,23,24,25)",COC1=CC2=NC=CC(=C2C=C1)NC(=O)NC3=CC=CC(=N3)C(F)(F)F,VQPBIJGXSXEOCU-UHFFFAOYSA-N,7,2.9,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
49830988,CID 49830988,418.5,C23H26N6O2,"InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)",CC1=CC(=CC=C1)C=NNC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4,HSKAZIJJKRAJAV-UHFFFAOYSA-N,8,3.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,156,NA,NA,1,2
49831000,"Staurosporine, 98%",466.5,C28H26N4O3,"InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17?,20?,26?,28-/m0/s1",C[C@@]12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC,HKSZLNNOFSGOKW-ZYSRIHRCSA-N,8,3.2,128,9,19,56,NA,194,9,1,5892,414,875,2578,NA,8930,414,46,7,416
49831043,"Sulfamic acid [4-[4-(2,3-dihydro-1H-inden-1-ylamino)-7-pyrrolo[2,3-d]pyrimidinyl]-2-hydroxycyclopentyl]methyl ester",443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)",C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N,MPUQHZXIXSTTDU-UHFFFAOYSA-N,8,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,193,NA,NA,2,4
49831101,Tauromuricholic acid,515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18?,19?,20+,22?,23+,24?,25-,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2C([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,XSOLDPYUICCHJX-ZWEIDOTMSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
49831411,Aripiprazole lauroxil,660.7,C36H51Cl2N3O4,"InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3",CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(C=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,DDINXHAORAAYAD-UHFFFAOYSA-N,12,10,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,2,2
49832807,"3-(4-Phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine-5,8-diol",311.4,C20H25NO2,"InChI=1S/C20H25NO2/c22-18-9-10-19-17(14-18)11-13-21(15-20(19)23)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,20,22-23H,4-5,8,11-13,15H2",C1CN(CC(C2=C1C=C(C=C2)O)O)CCCCC3=CC=CC=C3,KKLZGWQBNXJWGZ-UHFFFAOYSA-N,7,3.5,1,NA,1,NA,NA,1,NA,NA,96,NA,96,NA,NA,96,NA,NA,3,3
49836027,Torin 1,607.6,C35H28F3N5O2,"InChI=1S/C35H28F3N5O2/c1-2-32(44)42-15-13-41(14-16-42)31-11-9-26(19-28(31)35(36,37)38)43-33(45)12-8-24-20-40-30-10-7-22(18-27(30)34(24)43)25-17-23-5-3-4-6-29(23)39-21-25/h3-12,17-21H,2,13-16H2,1H3",CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F,AKCRNFFTGXBONI-UHFFFAOYSA-N,9,6,NA,NA,NA,3,NA,3,NA,NA,NA,NA,NA,207,NA,207,NA,NA,2,6
49836093,Funapide,429.3,C22H14F3NO5,"InChI=1S/C22H14F3NO5/c23-22(24,25)19-6-5-12(31-19)9-26-15-4-2-1-3-13(15)21(20(26)27)10-28-16-8-18-17(7-14(16)21)29-11-30-18/h1-8H,9-11H2/t21-/m0/s1",C1[C@]2(C3=CC=CC=C3N(C2=O)CC4=CC=C(O4)C(F)(F)F)C5=CC6=C(C=C5O1)OCO6,NEBUOXBYNAHKFV-NRFANRHFSA-N,9,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
49837968,"N-(3-((4As,7aS)-2-amino-4a,5,7,7a-tetrahydro-4H-furo[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl)-5-fluoropicolinamide",390.4,C18H16F2N4O2S,"InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1",C1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N,NIDRNVHMMDAAIK-YPMLDQLKSA-N,9,1.5,12,NA,NA,NA,NA,3,NA,NA,1010,NA,NA,NA,NA,252,NA,NA,2,15
49843556,2-[[4-[(4-Iodanylphenyl)methyl]piperidin-1-yl]methyl]-3H-benzimidazol-5-ol,445.3,C20H22IN3O,"InChI=1S/C20H22IN3O/c21-16-3-1-14(2-4-16)11-15-7-9-24(10-8-15)13-20-22-18-6-5-17(25)12-19(18)23-20/h1-6,12,15,25H,7-11,13H2,(H,22,23)/i21-2",C1CN(CCC1CC2=CC=C(C=C2)[125I])CC3=NC4=C(N3)C=C(C=C4)O,SAFXWXOHINAWTK-OJSTVIJZSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
49846579,Venetoclax,868.4,C45H50ClN7O7S,"InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)",CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C,LQBVNQSMGBZMKD-UHFFFAOYSA-N,15,8.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,NA,NA,1,1
49848635,"N,N-Dimethyl-7-(4-(2-(pyridin-2-yl)ethyl)piperazin-1-yl)benzofuran-2-carboxamide",378.5,C22H26N4O2,"InChI=1S/C22H26N4O2/c1-24(2)22(27)20-16-17-6-5-8-19(21(17)28-20)26-14-12-25(13-15-26)11-9-18-7-3-4-10-23-18/h3-8,10,16H,9,11-15H2,1-2H3",CN(C)C(=O)C1=CC2=C(O1)C(=CC=C2)N3CCN(CC3)CCC4=CC=CC=N4,MKTRMPIBOZYXTR-UHFFFAOYSA-N,8,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
49850262,Tubastatin A,335.4,C20H21N3O2,"InChI=1S/C20H21N3O2/c1-22-11-10-19-17(13-22)16-4-2-3-5-18(16)23(19)12-14-6-8-15(9-7-14)20(24)21-25/h2-9,25H,10-13H2,1H3,(H,21,24)",CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=C(C=C4)C(=O)NO,GOVYBPLHWIEHEJ-UHFFFAOYSA-N,8,2.3,4,NA,1,6,NA,22,NA,NA,276,NA,69,414,NA,1519,NA,NA,4,33
49852344,Padpr,1641.9,C45H65N15O40P6,"InChI=1S/C45H65N15O40P6/c46-34-19-37(52-7-49-34)58(10-55-19)40-28(67)22(61)13(90-40)1-84-101(72,73)98-103(76,77)86-3-15-24(63)30(69)44(94-15)97-33-27(66)18(92-42(33)60-12-57-21-36(48)51-9-54-39(21)60)6-89-106(82,83)100-104(78,79)87-4-16-25(64)31(70)45(95-16)96-32-26(65)17(91-41(32)59-11-56-20-35(47)50-8-53-38(20)59)5-88-105(80,81)99-102(74,75)85-2-14-23(62)29(68)43(71)93-14/h7-18,22-33,40-45,61-71H,1-6H2,(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H2,46,49,52)(H2,47,50,53)(H2,48,51,54)/t13-,14-,1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O[C@@H]5[C@@H]([C@H](O[C@H]5N6C=NC7=C(N=CN=C76)N)COP(=O)(O)OP(=O)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)O[C@@H]9[C@@H]([C@H](O[C@H]9N1C=NC2=C(N=CN=C21)N)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)O)O)O)O)O)O)O)O)N,IGRMNVDFXYJEQD-CUNODCQDSA-N,4,-16.5,2,2,NA,NA,NA,2,NA,NA,145,145,NA,NA,NA,145,NA,NA,3,6
49852413,N(6)-(2-Carboxyethyl)lysine,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c10-7(9(14)15)3-1-2-5-11-6-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15)",C(CCNCCC(=O)O)CC(C(=O)O)N,SPBWCBIQZFYDOE-UHFFFAOYSA-N,4,-5.3,3,NA,NA,2,NA,4,NA,NA,219,NA,NA,146,NA,291,NA,NA,3,9
49853967,"2-Propanesulfonamide, N-((3S,4S)-4-(4-(5-cyano-2-thienyl)phenoxy)tetrahydro-3-furanyl)-",392.5,C18H20N2O4S2,"InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1",CC(C)S(=O)(=O)N[C@H]1COC[C@H]1OC2=CC=C(C=C2)C3=CC=C(S3)C#N,TTYKUKSFWHEBLI-DLBZAZTESA-N,6,2.9,1,NA,3,NA,NA,9,NA,NA,61,NA,184,NA,NA,552,NA,NA,3,13
49855250,Pracinostat,358.5,C20H30N4O2,"InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+",CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO,JHDKZFFAIZKUCU-ZRDIBKRKSA-N,11,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
49862595,N-(3-Chloro-2-fluorophenyl)-3-cyano-5-fluorobenzamide,292.67,C14H7ClF2N2O,"InChI=1S/C14H7ClF2N2O/c15-11-2-1-3-12(13(11)17)19-14(20)9-4-8(7-18)5-10(16)6-9/h1-6H,(H,19,20)",C1=CC(=C(C(=C1)Cl)F)NC(=O)C2=CC(=CC(=C2)C#N)F,QDFPSPIHFOODSP-UHFFFAOYSA-N,5,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
49863985,Epoxyazadiradione,466.6,C28H34O6,"InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1",CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C,NEYCGDYQBQONFC-GGPFZBFUSA-N,6,4.2,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
49864027,"1-(1-Benzofuran-2-ylmethyl)-4-[[4-(3,3-difluoropropoxy)phenyl]methyl]piperazine",400.5,C23H26F2N2O2,"InChI=1S/C23H26F2N2O2/c24-23(25)9-14-28-20-7-5-18(6-8-20)16-26-10-12-27(13-11-26)17-21-15-19-3-1-2-4-22(19)29-21/h1-8,15,23H,9-14,16-17H2",C1CN(CCN1CC2=CC=C(C=C2)OCCC(F)F)CC3=CC4=CC=CC=C4O3,WDONHKNAYNXFMH-UHFFFAOYSA-N,5,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
49864537,"(1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2S)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one",470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22-,23+,25-,26-,27+,28+/m0/s1",CC1=C(C(=O)O[C@@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C,SASUFNRGCZMRFD-WVKTXKMSSA-N,3,3.1,4,1,NA,NA,NA,9,NA,NA,268,67,NA,NA,NA,603,NA,NA,3,14
49866363,Stenophyllol C,906.9,C56H42O12,"InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)48-40(66)24-42-50(54(48)51(43)52)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44-,45+,46+,51+,52+,55-,56-/m0/s1",C1=CC(=CC=C1[C@@H]2[C@@H]3[C@@H]([C@H](C4=C3C5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=C2C(=CC1=C9[C@H]([C@@H](O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O,HEIKOEZNFLUAEJ-SDKBZUBTSA-N,2,9.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
49866934,3-(3-Aminomethyl-phenylazo)phenyl-acetic acid,269.3,C15H15N3O2,"InChI=1S/C15H15N3O2/c16-10-12-4-2-6-14(8-12)18-17-13-5-1-3-11(7-13)9-15(19)20/h1-8H,9-10,16H2,(H,19,20)",C1=CC(=CC(=C1)N=NC2=CC=CC(=C2)CN)CC(=O)O,RHNJRPYVLIXHAK-UHFFFAOYSA-N,2,-0.3,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
49867862,"(2R)-2-Hydroxy-3-[(2S,5R,6R,8S)-5-hydroxy-8-{(1R,2E)-3-[(2R,4a'R,5R,6'S,8'R,8a'S)-8'-hydroxy-6'-{(1S,3S)-1-hydroxy-3-[(2S,6R,11S)-11-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl}-7'-methylideneoctahydro-3H,3'H-spiro[furan-2,2'-pyrano[3,2-b]pyran]-5-yl]",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28+,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1",C[C@H]1CCCO[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,BRFKTXCAUCYQBT-AKHROESGSA-N,4,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
49867930,RO4929097,469.4,C22H20F5N3O3,"InChI=1S/C22H20F5N3O3/c1-20(2,18(32)28-11-21(23,24)22(25,26)27)19(33)30-16-14-9-4-3-7-12(14)13-8-5-6-10-15(13)29-17(16)31/h3-10,16H,11H2,1-2H3,(H,28,32)(H,29,31)(H,30,33)/t16-/m0/s1",CC(C)(C(=O)NCC(C(F)(F)F)(F)F)C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3NC1=O,OJPLJFIFUQPSJR-INIZCTEOSA-N,9,4.6,3,NA,NA,NA,NA,NA,NA,NA,224,NA,NA,NA,NA,NA,NA,NA,1,3
49867938,Cyclo[Abu-Sar-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-DL-N(Me)Val-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50?,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-VPYFBNRVSA-N,11,7.5,76,15,24,76,2,149,22,NA,2895,571,914,2895,76,5675,838,NA,7,364
49867940,Isodonol,364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12-,13+,15+,16-,18+,19-,20+/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45C2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-CAYOSMHYSA-N,8,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
50905018,Tert-butyl 2-[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]acetate,396.9,C18H21ClN2O4S,"InChI=1S/C18H21ClN2O4S/c1-18(2,3)25-17(22)12-20(10-13-4-6-14(19)7-5-13)11-15-8-9-16(26-15)21(23)24/h4-9H,10-12H2,1-3H3",CC(C)(C)OC(=O)CN(CC1=CC=C(C=C1)Cl)CC2=CC=C(S2)[N+](=O)[O-],WYSLOKHVFKLWOU-UHFFFAOYSA-N,8,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
50906108,Aplidiopsamine A,315.3,C17H13N7,"InChI=1S/C17H13N7/c18-16-15-17(21-8-20-16)24(9-22-15)7-13-14-11(5-6-19-14)10-3-1-2-4-12(10)23-13/h1-6,8-9,19H,7H2,(H2,18,20,21)",C1=CC=C2C(=C1)C3=C(C(=N2)CN4C=NC5=C(N=CN=C54)N)NC=C3,GUELDSIQHALXCV-UHFFFAOYSA-N,4,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
50909255,"[2-(4-Acetoxy-3-methoxy-phenyl)-7-methoxy-5-methyl-2,3-dihydrobenzofuran-3-yl]methyl acetate",400.4,C22H24O7,"InChI=1S/C22H24O7/c1-12-8-16-17(11-27-13(2)23)21(29-22(16)20(9-12)26-5)15-6-7-18(28-14(3)24)19(10-15)25-4/h6-10,17,21H,11H2,1-5H3",CC1=CC2=C(C(=C1)OC)OC(C2COC(=O)C)C3=CC(=C(C=C3)OC(=O)C)OC,LKSUXTMPZKJLHK-UHFFFAOYSA-N,1,3.2,1,NA,NA,2,NA,2,1,NA,73,NA,NA,146,NA,146,73,NA,4,6
50914802,"(2S)-2-[(E)-3-[(3S)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid",718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31-,32?/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H](C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-SGAFACQOSA-N,4,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
50914822,(3R)-3-{[6-(4-Methylphenyl)pyridin-3-yl]oxy}-1-azabicyclo[2.2.2]octane,294.4,C19H22N2O,"InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)18-7-6-17(12-20-18)22-19-13-21-10-8-16(19)9-11-21/h2-7,12,16,19H,8-11,13H2,1H3/t19-/m0/s1",CC1=CC=C(C=C1)C2=NC=C(C=C2)O[C@H]3CN4CCC3CC4,NPDLTEZXGWRMLQ-IBGZPJMESA-N,7,3.5,2,NA,NA,1,NA,NA,2,NA,177,NA,NA,89,NA,NA,177,NA,3,5
50922681,(4-Benzylpiperazin-1-yl)(2-(isopentylamino)pyridin-3-yl)methanone,366.5,C22H30N4O,"InChI=1S/C22H30N4O/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24)",CC(C)CCNC1=C(C=CC=N1)C(=O)N2CCN(CC2)CC3=CC=CC=C3,DYTOQURYRYYNOR-UHFFFAOYSA-N,9,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
50923137,"(5Z)-5-[(2-Benzyl-5-hydroxy-4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one",372.4,C17H12N2O4S2,"InChI=1S/C17H12N2O4S2/c20-14-8-12(9-15-16(21)18-17(24)25-15)11(7-13(14)19(22)23)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2,(H,18,21,24)/b15-9-",C1=CC=C(C=C1)CC2=CC(=C(C=C2/C=C\\3/C(=O)NC(=S)S3)O)[N+](=O)[O-],VPJNHENYNGSMLD-DHDCSXOGSA-N,2,4.7,NA,1,NA,1,NA,1,4,NA,NA,73,NA,73,NA,73,292,NA,4,7
50937448,"6-(3'-[18F]Fluoropropyl)-2-(4'-dimethylamino)phenylimidazol[1,2-a]pyridine",428.3,C18H21FINO2,"InChI=1S/C18H21FINO2/c19-8-10-23-18(22)17-15(11-14-5-6-16(17)21-14)13-3-1-12(2-4-13)7-9-20/h1-4,7,9,14-17,21H,5-6,8,10-11H2/b9-7-/t14-,15+,16-,17?/m0/s1/i19-1",C1C[C@H]2C([C@H](C[C@H]1N2)C3=CC=C(C=C3)/C=C\\I)C(=O)OCC[18F],RXBAZUHMGOEBGO-ZSCNAQSMSA-N,3,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
50937472,"2-(4-Bromo-2,5-dimethoxyphenyl)-N-(2-[11C]methoxybenzyl)ethanamine",379.3,C18H22BrNO3,"InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3/i1-1",COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O[11CH3])OC)Br,SUXGNJVVBGJEFB-BJUDXGSMSA-N,5,3.9,1,NA,NA,2,NA,NA,NA,NA,88,NA,NA,175,NA,NA,NA,NA,2,3
50938773,CID 50938773,360.4,C20H20N6O,"InChI=1S/C20H20N6O/c1-15-14-17(16-6-3-2-4-7-16)23-24-18(15)19(27)25-10-12-26(13-11-25)20-21-8-5-9-22-20/h2-9,14H,10-13H2,1H3",CC1=CC(=NN=C1C(=O)N2CCN(CC2)C3=NC=CC=N3)C4=CC=CC=C4,ZTJHTEHADIHZJS-UHFFFAOYSA-N,7,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
50986138,"(3S)-5-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid",911.7,C27H44N7O20P3S,"InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t14?,19?,20?,21?,25?,27-/m0/s1",C[C@](CC(=O)O)(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O,CABVTRNMFUVUDM-ZYRKQMCCSA-N,4,-6.6,73,27,4,18,NA,45,1,NA,3507,1297,192,865,NA,2162,48,NA,6,168
50987332,"(2-Hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium",631.9,C32H59N2O8S,"InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27?,28+,30?,31+,32-/m1/s1",C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3C2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,GUQQBLRVXOUDTN-KGNXNHQLSA-O,0,2,4,NA,NA,NA,NA,NA,NA,NA,359,NA,NA,NA,NA,NA,NA,NA,1,4
50987891,"4-[(1S,6S)-3-Methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol",314.5,C21H30O2,"InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m1/s1",CCCCCC1=C(C(=CC(=C1)O)O)[C@H]2C=C(CC[C@@H]2C(=C)C)C,YWEZXUNAYVCODW-MOPGFXCFSA-N,3,6.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,1,2
50993752,Eutypoid E,314.29,C17H14O6,"InChI=1S/C17H14O6/c18-12-5-10(6-13(19)7-12)16-11(8-23-17(16)22)3-9-1-2-14(20)15(21)4-9/h1-2,4-7,18-21H,3,8H2",C1C(=C(C(=O)O1)C2=CC(=CC(=C2)O)O)CC3=CC(=C(C=C3)O)O,BMROQCPWMNUZGZ-UHFFFAOYSA-N,5,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
50994091,"5-Amino-2-(dimethylamino)-6,7,8,9-tetrahydrobenzo[b][1,8]naphthyridine-3-carbonitrile",267.33,C15H17N5,"InChI=1S/C15H17N5/c1-20(2)15-9(8-16)7-11-13(17)10-5-3-4-6-12(10)18-14(11)19-15/h7H,3-6H2,1-2H3,(H2,17,18,19)",CN(C)C1=NC2=NC3=C(CCCC3)C(=C2C=C1C#N)N,NIZNCODILBCKNL-UHFFFAOYSA-N,5,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
50997747,"4-[6-(4-Propan-2-yloxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline",380.4,C24H20N4O,"InChI=1S/C24H20N4O/c1-16(2)29-19-9-7-17(8-10-19)18-13-26-24-22(14-27-28(24)15-18)20-11-12-25-23-6-4-3-5-21(20)23/h3-16H,1-2H3",CC(C)OC1=CC=C(C=C1)C2=CN3C(=C(C=N3)C4=CC=NC5=CC=CC=C45)N=C2,JMIFGARJSWXZSH-UHFFFAOYSA-N,8,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
51018055,Oxysparteine,248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13+,14-/m1/s1",C1CCN2C[C@H]3C[C@@H]([C@H]2C1)C(=O)N4[C@H]3CCCC4,YQMWQSMYVPLYDI-ZOBORPQBSA-N,4,1.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
51026735,"(4As,5R,7S)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13?,14+,15-/m1/s1",C[C@@]1(C[C@H]([C@]2(C1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-UMZOVDGDSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
51026956,"[(1S,3R,5S)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate",305.4,C17H23NO4,"InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14?,15+,16?/m1/s1",CN1[C@@H]2C[C@H](C[C@H]1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3,WTQYWNWRJNXDEG-AQIKHJSRSA-N,6,0.9,2,2,NA,NA,NA,NA,NA,NA,131,131,NA,NA,NA,NA,NA,NA,2,4
51030870,Unii-E3dsh8LL4L,336.4,C19H20N4O2,"InChI=1S/C19H20N4O2/c1-2-9-25-15-6-3-13(4-7-15)18-11-20-19(24)23(18)14-5-8-16-17(10-14)22-12-21-16/h3-8,10,12,18H,2,9,11H2,1H3,(H,20,24)(H,21,22)/t18-/m1/s1",CCCOC1=CC=C(C=C1)[C@H]2CNC(=O)N2C3=CC4=C(C=C3)N=CN4,XHIKZWOEFZENIX-GOSISDBHSA-N,8,2.8,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
51031028,USP7/USP47 inhibitor,484.4,C18H11Cl2N3O3S3,"InChI=1S/C18H11Cl2N3O3S3/c1-29(25,26)12-4-2-11(3-5-12)23-17(24)15-6-10(7-21)18(27-15)28-16-13(19)8-22-9-14(16)20/h2-6,8-9H,1H3,(H,23,24)",CS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC(=C(S2)SC3=C(C=NC=C3Cl)Cl)C#N,GUDJFFQZIISQJB-UHFFFAOYSA-N,7,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
51034596,1-(2-Nitrophenyl)ethylsulfate,247.23,C8H9NO6S,"InChI=1S/C8H9NO6S/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11/h2-6H,1H3,(H,12,13,14)",CC(C1=CC=CC=C1[N+](=O)[O-])OS(=O)(=O)O,CZYUMQYCQYJCSF-UHFFFAOYSA-N,2,0.9,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
51037431,6-Fluoro-N-(4-fluorobenzyl)quinazolin-4-amine,271.26,C15H11F2N3,"InChI=1S/C15H11F2N3/c16-11-3-1-10(2-4-11)8-18-15-13-7-12(17)5-6-14(13)19-9-20-15/h1-7,9H,8H2,(H,18,19,20)",C1=CC(=CC=C1CNC2=NC=NC3=C2C=C(C=C3)F)F,AWIVHRPYFSSVOG-UHFFFAOYSA-N,10,3.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,2,2
51038269,"3-((1H-Pyrazolo[3,4-b]pyridin-5-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide",532.6,C29H27F3N6O,"InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)",CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4,TZKBVRDEOITLRB-UHFFFAOYSA-N,9,4.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
51051622,Methyl beta-cyclodextrin,1303.3,C54H94O35,"InChI=1S/C54H94O35/c1-64-36-28(63)30-21(14-56)76-48(36)83-29-20(13-55)77-49(37(65-2)27(29)62)85-31-22(15-57)79-51(44(72-9)38(31)66-3)87-33-24(17-59)81-53(46(74-11)40(33)68-5)89-35-26(19-61)82-54(47(75-12)42(35)70-7)88-34-25(18-60)80-52(45(73-10)41(34)69-6)86-32-23(16-58)78-50(84-30)43(71-8)39(32)67-4/h20-63H,13-19H2,1-12H3/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,53-,54-/m1/s1",CO[C@H]1[C@@H]([C@H]2[C@H](O[C@@H]1O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6OC)OC)O[C@@H]7[C@H](O[C@@H]([C@H]([C@@H]7OC)OC)O[C@@H]8[C@H](O[C@H](O2)[C@H]([C@@H]8O)OC)CO)CO)CO)CO)CO)CO)CO)O,YZOUYRAONFXZSI-SBHWVFSVSA-N,5,-8.6,31,NA,NA,2,NA,25,1,1,1731,NA,NA,112,NA,1396,56,56,5,60
51055165,"(1R,15S,17S)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene",280.4,C19H24N2,"InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19?/m0/s1",CC[C@H]1C[C@H]2C[C@@H]3C1N(C2)CCC4=C3NC5=CC=CC=C45,LRLCVRYKAFDXKU-VSKHPFIXSA-N,2,3.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
51063134,CID 51063134,454.5,C20H38O11,"InChI=1S/C20H38O11/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5/h11-20H,9-10H2,1-8H3/t11?,12?,13?,14-,15?,16?,17?,18?,19?,20+/m1/s1",COCC1[C@H](C(C(C(O1)OC)OC)OC)O[C@H]2C(C(C(C(O2)COC)OC)OC)OC,YLGXILFCIXHCMC-JHGZEJCSSA-N,12,-1,1,NA,NA,2,NA,2,NA,NA,61,NA,NA,122,NA,122,NA,NA,3,5
51066531,"Methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11+,12-,13+,14-,16+,17?/m1/s1",COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1CC=C2CO)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,IBFYXTRXDNAPMM-ZYTZASFUSA-N,4,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
51136360,Naringenin 7-O-glucuronide,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1",C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O,BDCRTIDKZGEVEN-DNPGXZAYSA-N,5,0.8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
51340210,"1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13?,14?,17-,19?,20?,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4C(C([C@@H](C(O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-NWELXJGYSA-N,5,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
51340230,"[(1S,5S,6R,8S)-6-Hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12?,13-,14?,15?,16?,18?,19-,20-,21?,22+,23?/m0/s1",C[C@]12C[C@@]3([C@H]4CC1(C4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O,YKRGDOXKVOZESV-QPJYYJTNSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
51340233,"Methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25?/m0/s1",C/C=C/1\\[C@@H](C(=CO[C@H]1OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-PHADECBQSA-N,5,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
51340302,Butyrolactonei,424.4,C24H24O7,"InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,25-27H,6,13H2,1-3H3/t24-/m0/s1",CC(=CCC1=C(C=CC(=C1)C[C@]2(C(=C(C(=O)O2)O)C3=CC=C(C=C3)O)C(=O)OC)O)C,NGOLMNWQNHWEKU-DEOSSOPVSA-N,8,4.4,3,NA,NA,NA,NA,3,NA,NA,225,NA,NA,NA,NA,225,NA,NA,2,6
51346122,"[(2S,3R,4S,5R)-3-Acetyloxy-5-hydroxy-2-[[(1R,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate",841,C43H68O16,"InChI=1S/C43H68O16/c1-20(45)54-33-25(48)18-53-37(34(33)55-21(2)46)56-22-8-11-42-19-43(42)13-12-39(5)35(41(7)10-9-29(59-41)38(3,4)52)24(47)16-40(39,6)28(43)15-26(23(42)14-22)57-36-32(51)31(50)30(49)27(17-44)58-36/h22-37,44,47-52H,8-19H2,1-7H3/t22-,23?,24-,25+,26-,27+,28-,29-,30+,31-,32+,33-,34+,35-,36+,37-,39+,40-,41+,42+,43+/m0/s1",CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H](C4C2)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O,GBPDDYORNLOZID-ZHIISFHXSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
51346123,"[(1R,4As,5R,7aR)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate",466.4,C22H26O11,"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15-,16+,17-,18+,19-,21-,22+/m1/s1",C1=CO[C@@H]([C@@H]2[C@H]1[C@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,GLACGTLACKLUJX-FRAFBTIOSA-N,4,-1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
51346127,"[(3R,6S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27?,29-,32?,33?,34+,37-,38+,39-,40?/m1/s1",CC(CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-XUNXSEOASA-N,9,12.1,4,1,NA,2,NA,10,1,NA,271,68,NA,135,NA,677,68,NA,5,18
51346132,Tubeimoside,1319.4,C63H98O29,"InChI=1S/C63H98O29/c1-26-38(71)46(88-51-44(77)39(72)30(66)22-81-51)45(78)52(85-26)89-48-41(74)32(68)24-83-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(65)50-60(6,34(59)11-12-62(35,8)61(27,7)14-16-63)25-84-36(69)19-58(4,80)20-37(70)87-47-40(73)31(67)23-82-53(47)90-49-43(76)42(75)33(21-64)86-55(49)91-50/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26-,28-,29-,30+,31-,32-,33+,34+,35+,38-,39-,40-,41-,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58?,59-,60-,61+,62+,63-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@H]8[C@]7(COC(=O)CC(CC(=O)O[C@@H]9[C@H]([C@H](CO[C@H]9O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O8)CO)O)O)O)O)(C)O)C)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O,KDLDEZGLVXPNOJ-GVCHXLJZSA-N,1,-1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,77,NA,77,NA,NA,2,2
51346141,"[(1R,4R)-4-Hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13-,14-,15-,16+,17-,19+,21?,22?,23+/m1/s1",CC12C[C@H](C3C[C@]1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,QQUHMASGPODSIW-WRBSMJEFSA-N,3,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
51346169,JujubosideA,1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-OQVAHBRNSA-N,5,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
51351818,beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Sph,1280.4,C55H97N3O30,"InChI=1S/C55H97N3O30/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(66)27(56)24-79-51-43(75)41(73)45(33(22-62)82-51)84-53-44(76)49(88-55(54(77)78)18-29(67)35(57-25(2)64)48(87-55)37(69)30(68)19-59)46(34(23-63)83-53)85-50-36(58-26(3)65)47(39(71)32(21-61)80-50)86-52-42(74)40(72)38(70)31(20-60)81-52/h16-17,27-53,59-63,66-76H,4-15,18-24,56H2,1-3H3,(H,57,64)(H,58,65)(H,77,78)/b17-16+/t27-,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48+,49+,50-,51+,52-,53-,55-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)N)O,ARKDJZHBBZECNE-LSYRYXEQSA-N,4,-6.9,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,NA,NA,NA,NA,NA,1,3
51352361,Verubecestat,409.4,C17H17F2N5O3S,"InChI=1S/C17H17F2N5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/m0/s1",C[C@]1(CS(=O)(=O)N(C(=N1)N)C)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)F)F,YHYKUSGACIYRML-KRWDZBQOSA-N,11,0.6,36,6,NA,NA,NA,5,NA,NA,2770,462,NA,NA,NA,385,NA,NA,3,47
51353528,Unii-B1qha9M0I6,402.5,C24H23FN4O,"InChI=1S/C24H23FN4O/c1-17-13-18(2)23(27-14-17)16-30-21-5-3-20(4-6-21)24-22(15-29(28-24)12-9-25)19-7-10-26-11-8-19/h3-8,10-11,13-15H,9,12,16H2,1-2H3",CC1=CC(=C(N=C1)COC2=CC=C(C=C2)C3=NN(C=C3C4=CC=NC=C4)CCF)C,OWEZURWNYQWWNB-UHFFFAOYSA-N,8,3.9,NA,NA,4,1,NA,NA,NA,NA,NA,NA,350,88,NA,NA,NA,NA,2,5
51353555,"4-{4-(4-Fluorophenyl)-1-[1-(1,2-Oxazol-3-Ylmethyl)piperidin-4-Yl]-1h-Imidazol-5-Yl}pyrimidin-2-Amine",419.5,C22H22FN7O,"InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)",C1CN(CCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F)CC5=NOC=C5,XPWHRQHBPRSUAW-UHFFFAOYSA-N,9,1.9,1,NA,NA,NA,NA,3,NA,NA,61,NA,NA,NA,NA,184,NA,NA,2,4
51371128,"Artemisinin, Antibiotic for Culture Media Use Only",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10+,11+,12+,13-,14+,15-,16-/m0/s1",C[C@H]1CC[C@@H]2[C@H]([C@H](O[C@H]3[C@]24[C@@H]1CC[C@@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-GCGZZSRJSA-N,13,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
51371159,"2-[[[(2R,3R,5R)-5-(4-Amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium",489.33,C14H27N4O11P2,"InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11+,12?,13-/m1/s1",C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O,RZZPDXZPRHQOCG-YJHHQHARSA-O,2,-3.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
51371223,"(3S,5S,6R)-2-(Hydroxymethyl)-6-sulfanyloxane-3,4,5-triol",196.22,C6H12O5S,"InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(12)11-2/h2-10,12H,1H2/t2?,3-,4?,5+,6-/m1/s1",C(C1[C@H](C([C@@H]([C@H](O1)S)O)O)O)O,JUSMHIGDXPKSID-AMXSVAROSA-N,0,-1.6,1,NA,NA,NA,NA,2,NA,NA,68,NA,NA,NA,NA,135,NA,NA,2,3
51371303,2-{[4-(5-Ethylpyrimidin-4-Yl)piperazin-1-Yl]methyl}-5-(Trifluoromethyl)-1h-Benzimidazole,390.4,C19H21F3N6,"InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)",CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F,FBLPQCAQRNSVHB-UHFFFAOYSA-N,9,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,1,1
51382654,"(-)-(7R,8S)-Guaiacylglycerol",214.21,C10H14O5,"InChI=1S/C10H14O5/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10-14H,5H2,1H3/t8-,10+/m0/s1",COC1=C(C=CC(=C1)[C@H]([C@H](CO)O)O)O,LSKFUSLVUZISST-WCBMZHEXSA-N,3,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
51397006,Iloprost R-isomer,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1",CC#CC[C@@H](C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O,HIFJCPQKFCZDDL-GBSCXWAGSA-N,9,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
51402807,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",464.4,C21H20O12,"InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18+,21-/m0/s1",C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O,OVSQVDMCBVZWGM-LVWULRLVSA-N,6,0.4,10,1,2,8,NA,11,NA,NA,625,63,125,500,NA,688,NA,NA,5,32
51435905,Mdl-28170,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20+/m0/s1",CC(C)[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2,NGBKFLTYGSREKK-VQTJNVASSA-N,4,2.7,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,222,NA,296,74,NA,3,8
51537051,CID 51537051,397.6,C17H11Cl3N2O3,"InChI=1S/C17H11Cl3N2O3/c1-9(23)25-21-16-13-7-12(19)3-5-15(13)22(17(16)24)8-10-6-11(18)2-4-14(10)20/h2-7H,8H2,1H3/b21-16+",CC(=O)O/N=C/1\\C2=C(C=CC(=C2)Cl)N(C1=O)CC3=C(C=CC(=C3)Cl)Cl,OPQRFPHLZZPCCH-LTGZKZEYSA-N,7,4.6,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,249,NA,166,NA,NA,2,5
51979911,(4-Chlorophenyl)methyl N-[(4-chlorophenyl)methoxycarbonylimino]carbamate,367.2,C16H12Cl2N2O4,"InChI=1S/C16H12Cl2N2O4/c17-13-5-1-11(2-6-13)9-23-15(21)19-20-16(22)24-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2",C1=CC(=CC=C1COC(=O)N=NC(=O)OCC2=CC=C(C=C2)Cl)Cl,UIFGGABIJBWRMG-UHFFFAOYSA-N,5,5.2,1,1,NA,NA,NA,NA,NA,NA,71,71,NA,NA,NA,NA,NA,NA,2,2
52013054,Nafion,388.5,C23H20N2O2S,"InChI=1S/C23H20N2O2S/c1-16(26)18-8-5-9-19(14-18)24-23(27)21-15-22-20(11-13-28-22)25(21)12-10-17-6-3-2-4-7-17/h2-9,11,13-15H,10,12H2,1H3,(H,24,27)",CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC3=C(N2CCC4=CC=CC=C4)C=CS3,UFANTGQGPFKCJT-UHFFFAOYSA-N,3,4.5,3,NA,NA,9,NA,2,NA,NA,192,NA,NA,577,NA,128,NA,NA,3,14
52316141,"[(2R)-3,4-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2H-1-benzopyran-7-yl]beta-D-glucopyranosiduronic acid",448.4,C21H20O11,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16+,17+,18-,19+,21-/m1/s1",C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O,BDCRTIDKZGEVEN-ZJIWIORTSA-N,1,0.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
52319945,"(2R)-2-[(E)-3-[(2R,3R)-3-[(1S)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid",718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31-,32+/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-KLSISPSLSA-N,4,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
52420699,7-Oxo-7-[2-(2-carboxybenzylidene)hydrazino]heptanoic acid,306.31,C15H18N2O5,"InChI=1S/C15H18N2O5/c18-13(8-2-1-3-9-14(19)20)17-16-10-11-6-4-5-7-12(11)15(21)22/h4-7,10H,1-3,8-9H2,(H,17,18)(H,19,20)(H,21,22)/b16-10-",C1=CC=C(C(=C1)/C=N\\NC(=O)CCCCCC(=O)O)C(=O)O,ABKJCDILEUEJSH-YBEGLDIGSA-N,2,1.4,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
52912189,"7-(3,5-Dimethylisoxazol-4-yl)-8-methoxy-1-((R)-1-(pyridin-2-yl)ethyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one",415.4,C23H21N5O3,"InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1",CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC,VUVUVNZRUGEAHB-CYBMUJFWSA-N,9,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
52912190,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-JVGKFWCXSA-N,7,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
52912210,"(4r,5s)-2-(5-Methyl-2-oxo-4-phenyl-pyrrolidin-1-yl)-acetamide",232.28,C13H16N2O2,"InChI=1S/C13H16N2O2/c1-9-11(10-5-3-2-4-6-10)7-13(17)15(9)8-12(14)16/h2-6,9,11H,7-8H2,1H3,(H2,14,16)/t9-,11-/m0/s1",C[C@H]1[C@H](CC(=O)N1CC(=O)N)C2=CC=CC=C2,ZTGRWYMPQCQTHD-ONGXEEELSA-N,6,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
52912652,4-Chloro-N-(naphthalen-1-ylmethyl)-5-(3-(piperazin-1-yl)phenoxy)thiophene-2-sulfonamide,514.1,C25H24ClN3O3S2,"InChI=1S/C25H24ClN3O3S2/c26-23-16-24(34(30,31)28-17-19-7-3-6-18-5-1-2-10-22(18)19)33-25(23)32-21-9-4-8-20(15-21)29-13-11-27-12-14-29/h1-10,15-16,27-28H,11-14,17H2",C1CN(CCN1)C2=CC(=CC=C2)OC3=C(C=C(S3)S(=O)(=O)NCC4=CC=CC5=CC=CC=C54)Cl,YAAVQYDOVJQDFZ-UHFFFAOYSA-N,7,5.6,1,NA,NA,2,NA,3,NA,NA,90,NA,NA,179,NA,269,NA,NA,3,6
52914971,"(2-(4-((2-Chloro-4,4-difluoro-spiro(5H-thieno(2,3-C)pyran-7,4'-piperidine)-1'-yl)methyl)-3-methyl-pyrazol-1-yl)-3-pyridyl)methanol",481,C22H23ClF2N4O2S,"InChI=1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3",CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO,NKQHBJNRBKHUQR-UHFFFAOYSA-N,8,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
52920453,"5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone",208.21,C11H12O4,"InChI=1S/C11H12O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10,12-13H,1-2,5H2",C1CC(=O)OC1CC2=CC(=CC(=C2)O)O,WAKFBGOXOFLZLZ-UHFFFAOYSA-N,5,1.5,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,1,1
52920790,Laevigatol A,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-13-6-5-10-18(3)15(23-18)8-7-14(2)12-16-20(11-9-13)19(4,24-20)17(21)22-16/h6,12,15-17,21H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,16-,17+,18+,19+,20-/m0/s1",C/C/1=C\\CC[C@@]2([C@@H](O2)CC/C(=C/[C@H]3[C@@]4(CC1)[C@](O4)([C@@H](O3)O)C)/C)C,NPQGFYMXLKPQTD-MAHVLADJSA-N,3,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
52921634,[3)-beta-D-Ribosyl-(1->1)-D-ribitol-5-P-(O->]3,1056.7,C30H59O34P3,"InChI=1S/C30H59O34P3/c31-1-16-22(43)23(44)28(60-16)54-4-10(34)20(41)14(38)8-58-66(50,51)64-27-18(3-33)62-30(25(27)46)56-6-12(36)21(42)15(39)9-59-67(52,53)63-26-17(2-32)61-29(24(26)45)55-5-11(35)19(40)13(37)7-57-65(47,48)49/h10-46H,1-9H2,(H,50,51)(H,52,53)(H2,47,48,49)/t10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)OC[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)CO)O)O)O)CO)O)O)O)O)O)O,NREIOERVEJDBJP-KFDLCVIWSA-N,4,-14.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
52921905,Isolge2,352.5,C20H32O5,"InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+",CCCCCC(/C=C/C(C=O)C(C/C=C\\CCCC(=O)O)C(=O)C)O,WJWAORNTZNRHBP-FCBYNYORSA-N,4,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
52922087,2-Arachidonoyl glycerol-d5,383.6,C23H38O4,"InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/i20D2,21D2,22D",[2H]C([2H])(C([2H])(C([2H])([2H])O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O,RCRCTBLIHCHWDZ-BGRPFJIQSA-N,5,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
52922734,"2-[Hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",779.1,C44H77NO8P,"InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,27,29,42H,6-8,10,12-13,18-19,24-26,28,30-41H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,29-27-/t42-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,AHAUBJRIXRHFSJ-LTUZQPMLSA-O,0,11.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
52922802,"2-[Hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium",809.1,C46H83NO8P,"InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14-17,20-22,24,28,30,44H,6-13,18-19,23,25-27,29,31-43H2,1-5H3/p+1/b16-14-,17-15-,22-20-,24-21-,30-28-/t44-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC[N+](C)(C)C,JEEMMQUVRFTVSG-AZITXYQXSA-O,0,12.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
52923268,"2-[[(2R)-2-[(7Z,10Z,13Z,16Z)-Docosa-7,10,13,16-tetraenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",861.2,C50H87NO8P,"InChI=1S/C50H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,25,27-28,30-31,33,48H,6-13,18-19,24,26,29,32,34-47H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-/t48-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,XPPGOSZKAKPHDY-MYPDBIRBSA-O,0,13.7,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
52923484,"2-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-Docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-docosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",891.3,C52H93NO8P,"InChI=1S/C52H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,50H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-49H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t50-/m1/s1",CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,JXDZERIFECEXES-ZGUOUDEJSA-O,0,15.9,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
52927248,"1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)",775,C42H79O10P,"InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/b19-17-,20-18-/t39-,40+/m0/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,DSNRWDQKZIEDDB-SQYFZQSCSA-N,7,12.5,3,NA,NA,4,NA,2,NA,NA,225,NA,NA,301,NA,150,NA,NA,3,9
52927464,"PI(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",883.1,C47H79O13P,"InChI=1S/C47H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,39,42-47,50-54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,55,56)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t39-,42?,43-,44?,45?,46?,47?/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,FPHAZHKZJQOPBU-BYFJYSEFSA-N,3,9.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
52927465,"PI(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))",911.1,C49H83O13P,"InChI=1S/C49H83O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44-49,52-56H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-,44?,45-,46?,47?,48?,49?/m1/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,DJVOKHFQPGWUPK-PNBUVQRSSA-N,5,10.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
52931256,"N-(11Z-Eicosenoyl)-1beta-glucosyl-4E,14Z-sphingadienine",752.1,C44H81NO8,"InChI=1S/C44H81NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h8,10,17-18,31,33,37-39,41-44,46-47,49-51H,3-7,9,11-16,19-30,32,34-36H2,1-2H3,(H,45,48)/b10-8-,18-17-,33-31+/t37-,38+,39+,41+,42?,43?,44+/m0/s1",CCCCCCCC/C=C\\CCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O,SRPRXULKDCYZGV-WKNNJWSVSA-N,4,11.6,11,3,NA,78,NA,65,10,12,603,164,NA,4275,NA,3563,548,658,6,179
52931434,"3-O-(Glcb1-3Galb1-2-(Xylb1-3)-Glcb1-4Galb)-(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27?,28?,29?,30?,31+,32-,33+,34-,35+,36-,37+,38+,39-,40?,41?,42?,43?,44+,45-,46+,47+,48?,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7C([C@H]([C@H](C(O7)CO)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O[C@H]9C([C@H]([C@@H](CO9)O)O)O)O[C@H]2C([C@H]([C@H](C(O2)CO)O)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-PWCHPZKCSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
52931497,Scillarenin 3-O-rhamnoside,530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24-,25-,26?,27-,28-,29+,30-/m0/s1",CC1[C@@H]([C@@H](C([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-VHQBXUGUSA-N,6,1.9,4,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,4
52936034,"6-Fluoro-N-((5-fluoro-2-methoxypyridin-3-yl)methyl)-5-((5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)pyridin-2-amine",395.4,C21H19F2N5O,"InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)",CC1=CC2=C(NC=C2CC3=C(N=C(C=C3)NCC4=C(N=CC(=C4)F)OC)F)N=C1,NSMOZFXKTHCPTQ-UHFFFAOYSA-N,9,4.1,10,NA,NA,1,NA,16,NA,NA,727,NA,NA,73,NA,1163,NA,NA,3,27
52938427,Ozanimod,404.5,C23H24N4O3,"InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1",CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N,XRVDGNKRPOAQTN-FQEVSTJZSA-N,15,3.1,1,NA,NA,NA,NA,4,NA,NA,71,NA,NA,NA,NA,285,NA,NA,2,5
52939461,Unii-580bnq45EO,293.4,C17H27NO3,"InChI=1S/C17H27NO3/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20/h12-15,20H,5-9H2,1-4H3/t12-,13-,14-,15-,17+/m0/s1",CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)[C@@H](C(=O)O3)CN(C)C)(C)O,ZPBIJIIQXPRJSS-WNZSCWOMSA-N,3,0.9,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,166,NA,166,NA,NA,2,4
52939724,"2-(S)-(3,5-Bis(4-(trifluoromethyl)phenyl)phenyl)-4-methylpentanoic acid",480.4,C26H22F6O2,"InChI=1S/C26H22F6O2/c1-15(2)11-23(24(33)34)20-13-18(16-3-7-21(8-4-16)25(27,28)29)12-19(14-20)17-5-9-22(10-6-17)26(30,31)32/h3-10,12-15,23H,11H2,1-2H3,(H,33,34)/t23-/m0/s1",CC(C)C[C@@H](C1=CC(=CC(=C1)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)C(=O)O,RQOWDDLKGBMJFX-QHCPKHFHSA-N,7,8.1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
52940854,"(1R,4Ar,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol",240.38,C15H28O2,"InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12-,14-,15-/m1/s1",C[C@]12CCC[C@@]([C@@H]1CC(CC2)C(C)(C)O)(C)O,LKKDASYGWYYFIK-ZJPTYJIISA-N,5,3,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
52941382,(3S)-3-[[3-[[4-(Trifluoromethyl)benzoyl]amino]phenyl]methoxy]-L-aspartic acid,426.3,C19H17F3N2O6,"InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1",C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)C(F)(F)F)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O,LPWONNPEPDHEAI-GJZGRUSLSA-N,8,-0.7,1,1,1,NA,NA,3,NA,NA,82,82,82,NA,NA,245,NA,NA,4,6
52941750,1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol,749,C40H77O10P,"InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC,PAZGBAOHGQRCBP-HGWHEPCSSA-N,9,12.3,1,NA,NA,2,NA,2,NA,NA,81,NA,NA,161,NA,161,NA,NA,3,5
52942301,"1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-Aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylate",745.4,C21H28N6O18P3,"InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p+1/t10-,11+,13-,14+,15-,16+,19-,20+/m0/s1",C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O,QOTXBMGJKFVZRD-CYMISQMKSA-O,3,-6.4,NA,1,NA,3,NA,3,NA,NA,NA,71,NA,213,NA,213,NA,NA,3,7
52943130,Mesuagenin C,460.6,C29H32O5,"InChI=1S/C29H32O5/c1-17(2)10-9-11-19(5)14-15-21-27(32)24-22(20-12-7-6-8-13-20)16-23(30)34-29(24)25(28(21)33)26(31)18(3)4/h6-8,10,12-14,16,18,32-33H,9,11,15H2,1-5H3/b19-14+",CC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)C/C=C(\\C)/CCC=C(C)C)O,UUCAKUXYHNRXRO-XMHGGMMESA-N,3,7.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
52945815,Cyclotide Kalata B1,2907.3,C117H180N36O39S6,InChI=1S/C117H180N36O39S6/c1-49(2)32-65-114(190)151-29-18-24-75(151)105(181)144-86(51(5)6)108(184)137-68-43-193-194-44-69-100(176)147-91(56(12)158)113(189)140-71-46-196-197-47-72(141-112(188)90(55(11)157)146-95(171)62(26-27-84(167)168)129-80(163)39-125-93(68)169)101(177)143-85(50(3)4)107(183)127-37-79(162)124-38-82(165)142-88(53(9)155)110(186)139-70(98(174)133-63(34-77(118)160)96(172)149-92(57(13)159)116(192)153-31-17-23-74(153)104(180)126-40-81(164)131-69)45-195-198-48-73(102(178)148-89(54(10)156)111(187)1,C[C@@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NNCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)[C@H](C)O)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O,UXGKDCRTOGQACC-YMWYTIKZSA-N,3,-11.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,2,2
52947178,alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(d18:1/23:0),1251.6,C64H118N2O21,"InChI=1S/C64H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-26-28-30-32-34-36-38-51(74)66-45(46(71)37-35-33-31-29-27-25-17-15-13-11-9-7-5-2)43-82-61-56(78)55(77)58(50(42-69)84-61)85-62-57(79)60(54(76)49(41-68)83-62)87-64(63(80)81)39-47(72)52(65-44(3)70)59(86-64)53(75)48(73)40-67/h35,37,45-50,52-62,67-69,71-73,75-79H,4-34,36,38-43H2,1-3H3,(H,65,70)(H,66,74)(H,80,81)/b37-35+/t45-,46+,47-,48+,49+,50+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62-,64-/m0/s1",CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,NVMUTWNBCCAIGX-OIYRJNEJSA-N,5,10.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
52947560,"(1R,4S,5E,5'R,6'R,7E,10S,11S,12S,14R,15S,16S,18R,19S,20R,21E,25S,26R,27S,29S)-4-Ethyl-11,12,15,19-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',10,12,14,16,18,20,26,29-nonamethylspiro[24,28-dioxabicyclo[23.3.1]nonacosa-5,7,21-triene-27,2'-oxane]-13,17,23-trio",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42+,44+,45-/m1/s1",CC[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-BOXGPLBDSA-N,8,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
52947716,Oligomycin,791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1",CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-AWJDAWNUSA-N,10,7.1,28,NA,4,15,1,29,2,NA,1527,NA,218,818,55,1582,109,NA,6,79
52949478,8-Benzoyl-2-(4-(methylsulfonyl)phenyl)quinoline-4-carboxylic acid,431.5,C24H17NO5S,"InChI=1S/C24H17NO5S/c1-31(29,30)17-12-10-15(11-13-17)21-14-20(24(27)28)18-8-5-9-19(22(18)25-21)23(26)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28)",CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O,NMIJKSWDGCIHBF-UHFFFAOYSA-N,5,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
52951982,5-(5-(2-(2-(2-[18F]Fluoroethoxy)ethoxy)ethoxy)benzofuran-2-yl)-N-methylpyridin-2-amine,373.4,C20H23FN2O4,"InChI=1S/C20H23FN2O4/c1-22-20-5-2-15(14-23-20)19-13-16-12-17(3-4-18(16)27-19)26-11-10-25-9-8-24-7-6-21/h2-5,12-14H,6-11H2,1H3,(H,22,23)/i21-1",CNC1=NC=C(C=C1)C2=CC3=C(O2)C=CC(=C3)OCCOCCOCC[18F],CAJRCNSEYLVKQJ-GJQNQZCXSA-N,6,3.3,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
52952605,"({[({[(2R,3S,4R,5R)-3,4-Dihydroxy-5-(2-oxo-4-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}difluoromethyl)phosphonic acid",534.22,C10H15F2N2O13P3S,"InChI=1S/C10H15F2N2O13P3S/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-3-4-6(15)7(16)8(26-4)14-2-1-5(31)13-9(14)17/h1-2,4,6-8,15-16H,3H2,(H,21,22)(H,23,24)(H,13,17,31)(H2,18,19,20)/t4-,6-,7-,8-/m1/s1",C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O,DFGBPSGNGNHNQM-XVFCMESISA-N,7,-4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
53229960,Ammonium ionophore,736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26-,27-,28?,29+,30-,31-,32+,33+,34-,35-,36+/m1/s1",C[C@@H]1C[C@@H]2CC[C@@H](O2)[C@H](C(=O)O[C@H](C[C@H]3CC[C@H](O3)C(C(=O)O[C@@H](C[C@@H]4CC[C@@H](O4)[C@H](C(=O)O[C@H](C[C@H]5CC[C@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-POEFWWKZSA-N,2,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
53229968,Alamethicin from Trichoderma viride,1964.3,C92H150N22O25,"InChI=1S/C92H150N22O25/c1-47(2)43-58(72(127)108-92(24,25)84(139)113-41-29-33-59(113)73(128)103-65(48(3)4)75(130)111-90(20,21)82(137)112-89(18,19)80(135)102-56(37-40-64(120)121)70(125)101-55(35-38-61(93)117)69(124)98-54(46-115)44-53-31-27-26-28-32-53)99-63(119)45-95-77(132)85(10,11)110-76(131)66(49(5)6)104-81(136)88(16,17)107-71(126)57(36-39-62(94)118)100-67(122)50(7)96-78(133)86(12,13)106-68(123)51(8)97-79(134)87(14,15)109-74(129)60-34-30-42-114(60)83(138)91(22,23)105-52(9)116/h26-28,31-32,47-51,54-60,65-66",C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC2=CC=CC=C2)CO)NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@@H]3CCCN3C(=O)C(C)(C)NC(=O)C,LGHSQOCGTJHDIL-SLKIUSOBSA-N,6,-1.8,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,212,NA,NA,1,3
53229973,"[2-Hydroxy-2-[3-hydroxy-4-[(4Z,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate",816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13+,25-20+,34-21-",CC1C/C(=C/C=C\\C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-JUFZODOZSA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
53229978,"N-[3-[Dimethyl(3-sulfonatopropyl)aminio]propyl]-3alpha,7alpha,12alpha-trihydroxycholan-24-oic amide",615.9,C32H59N2O7S,"InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p+1/t21-,22?,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1",C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4[C@@]3(CC[C@H](C4)O)C)O)O)C,UMCMPZBLKLEWAF-RFCNGIAKSA-O,1,3,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
53229980,"[(2R,3S,4R,6R)-6-[(2S,4R,5S,6R)-2-[4-[(4E,6E,14E,16Z)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17+,25-20+,36-21-/t26?,27?,28-,29?,30?,31-,32?,33-,34-,35?,37-,38+,39?,40?,41?,42?,43-,46+/m1/s1",CCC1C(C(C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)[C@@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-VHHURPMASA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
53230026,Z-Val-Lys-Met-AMC,667.8,C34H45N5O7S,"InChI=1S/C34H45N5O7S/c1-21(2)30(39-34(44)45-20-23-10-6-5-7-11-23)33(43)38-26(12-8-9-16-35)32(42)37-27(15-17-47-4)31(41)36-24-13-14-25-22(3)18-29(40)46-28(25)19-24/h5-7,10-11,13-14,18-19,21,26-27,30H,8-9,12,15-17,20,35H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t26-,27-,30-/m0/s1",CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3,QVSKZGQYQLYCFO-VWYPKUQYSA-N,1,3.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
53231603,Tatanan A,624.8,C36H48O9,"InChI=1S/C36H48O9/c1-13-24(25-16-31(41-8)34(44-11)19-28(25)38-5)22(3)36(26-17-32(42-9)35(45-12)20-29(26)39-6)21(2)14-23-15-30(40-7)33(43-10)18-27(23)37-4/h14-20,22,24,36H,13H2,1-12H3/b21-14+/t22-,24+,36+/m0/s1",CC[C@@H](C1=CC(=C(C=C1OC)OC)OC)[C@H](C)[C@H](C2=CC(=C(C=C2OC)OC)OC)/C(=C/C3=CC(=C(C=C3OC)OC)OC)/C,YHSWIYJJKPHZLA-KALZQYQPSA-N,6,8.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
53241828,"N-[3-[(4r)-2-Azanylidene-5,5-Bis(Fluoranyl)-4-Methyl-1,3-Oxazinan-4-Yl]-4-Fluoranyl-Phenyl]-5-Cyano-Pyridine-2-Carboxamide",389.3,C18H14F3N5O2,"InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1",C[C@]1(C(COC(=N1)N)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F,DVMUZHLUMHPCGZ-QGZVFWFLSA-N,9,1.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
53245639,"Clindamycin, Antibiotic for Culture Media Use Only",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl,KDLRVYVGXIQJDK-PSUNAQLJSA-N,13,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
53246563,Aftobetin,452.5,C26H32N2O5,"InChI=1S/C26H32N2O5/c1-30-11-12-31-13-14-32-15-16-33-26(29)24(20-27)18-21-5-6-23-19-25(8-7-22(23)17-21)28-9-3-2-4-10-28/h5-8,17-19H,2-4,9-16H2,1H3/b24-18+",COCCOCCOCCOC(=O)/C(=C/C1=CC2=C(C=C1)C=C(C=C2)N3CCCCC3)/C#N,NRZNTGUFHSJBTD-HKOYGPOVSA-N,4,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
53248849,N-((5-(4-Fluoro-2-methoxyphenyl)pyridin-3-yl)methyl) cyclopentanamine,300.4,C18H21FN2O,"InChI=1S/C18H21FN2O/c1-22-18-9-15(19)6-7-17(18)14-8-13(10-20-12-14)11-21-16-4-2-3-5-16/h6-10,12,16,21H,2-5,11H2,1H3",COC1=C(C=CC(=C1)F)C2=CN=CC(=C2)CNC3CCCC3,CKMRXGUDSNAKMN-UHFFFAOYSA-N,6,3.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
53249194,Buphedrone,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-3-10(12-2)11(13)9-7-5-4-6-8-9/h4-8,10,12H,3H2,1-2H3",CCC(C(=O)C1=CC=CC=C1)NC,DDPMGIMJSRUULN-UHFFFAOYSA-N,9,2.1,3,2,NA,NA,NA,NA,NA,NA,194,129,NA,NA,NA,NA,NA,NA,2,5
53252525,"5-[(7S)-3-Tert-butyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole",341.4,C18H20FN5O,"InChI=1S/C18H20FN5O/c1-18(2,3)17-22-21-14-10-12(8-9-24(14)17)16-20-15(23-25-16)11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1",CC(C)(C)C1=NN=C2N1CC[C@@H](C2)C3=NC(=NO3)C4=CC=C(C=C4)F,NPRJTKMKUYJGAL-LBPRGKRZSA-N,7,3.3,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
53257409,"(1R,2R,6S)-3-Methyl-6-(1-methylethenyl)cyclohex-3-ene-1,2-diol",168.23,C10H16O2,"InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,8-12H,1,5H2,2-3H3/t8-,9+,10+/m0/s1",CC1=CC[C@H]([C@H]([C@@H]1O)O)C(=C)C,PFGFINDRFRTQEP-IVZWLZJFSA-N,3,1.1,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,182,NA,NA,182,NA,2,4
53258905,"2,4-Quinazolinediamine, 5-((1-((2,6-dichlorophenyl)methyl)-4-piperidinyl)methoxy)-",432.3,C21H23Cl2N5O,"InChI=1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)",C1CN(CCC1COC2=CC=CC3=C2C(=NC(=N3)N)N)CC4=C(C=CC=C4Cl)Cl,MNLHFGXIUJNDAF-UHFFFAOYSA-N,8,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
53262278,D-Glucosyl-sphingosine,461.6,C24H47NO7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24?/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O,HHJTWTPUPVQKNA-WNCZHHJSSA-N,4,3.7,NA,2,NA,23,NA,22,8,6,NA,134,NA,1538,NA,1471,535,401,5,61
53262853,Tricin 4'-O-(threo-beta-guaiacylglyceryl) ether,526.5,C27H26O11,"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26?/m1/s1",COC1=CC(=CC(=C1O[C@H](CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O,WXNJNHFYIWEHIL-RMVMEJTISA-N,3,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
53262902,N4-Phenylpropoxycytidine-5'-triphosphate,617.3,C18H26N3O15P3,"InChI=1S/C18H26N3O15P3/c22-15-13(11-33-38(28,29)36-39(30,31)35-37(25,26)27)34-17(16(15)23)21-9-8-14(19-18(21)24)20-32-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,13,15-17,22-23H,4,7,10-11H2,(H,28,29)(H,30,31)(H,19,20,24)(H2,25,26,27)/t13-,15-,16-,17-/m1/s1",C1=CC=C(C=C1)CCCONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,FAYLMQPZASAIOS-MWQQHZPXSA-N,7,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
53297354,"(2R,3S,4R,5R,6S)-2-[[(1R,2R,4R,5R,6S,10R)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m0/s1",C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O,LHDWRKICQLTVDL-ROGNWKECSA-N,4,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
53297356,"Methyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1",COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,XJMPAUZQVRGFRE-HPWCAOHFSA-N,3,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
53297357,"Methyl (4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1",C/C=C\\1/[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-AGKURNLASA-N,4,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
53297436,Braxin C,398.4,C20H30O8,"InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1",C[C@@H]1C[C@]2(C=C(C3(CC3)[C@@](C2C1=O)(C)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,GPHSJPVUEZFIDE-VGFVQWJBSA-N,6,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
53297465,CID 53297465,718,C39H67N5O7,"InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1",CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC,DASWEROEPLKSEI-AWNAIHLBSA-N,5,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,1,1
53297466,CID 53297466,504.6,C25H36N4O5S,"InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19?,20?,21-/m0/s1",CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4C[C@H](CN(C)S(=O)(=O)C)O,HXLOHDZQBKCUCR-FNNAPWSISA-N,7,1.7,1,1,NA,1,NA,1,NA,NA,80,80,NA,80,NA,80,NA,NA,4,4
53298813,"5-Amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide",258.23,C9H14N4O5,"InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5?,6?,9-/m1/s1",C1=NC(=C(N1[C@H]2C(C([C@H](O2)CO)O)O)N)C(=O)N,RTRQQBHATOEIAF-VKJDSPIKSA-N,5,-2.2,14,1,2,3,NA,14,1,NA,790,56,113,169,NA,790,56,NA,6,35
53304139,"4-Cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide",346.4,C17H18N2O4S,"InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3",COC1=CC(=CC=C1)OC2=CC3=C(C=C2)N(CNS3(=O)=O)C4CC4,CTMHATKTIDUKBM-UHFFFAOYSA-N,7,2.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
53308121,"(R)-4-Cyclopropyl-7,8-difluoro-5-(4-(trifluoromethyl)phenylsulfonyl)-4,5-dihydro-1H-pyrazolo(4,3-c)quinoline",455.4,C20H14F5N3O2S,"InChI=1S/C20H14F5N3O2S/c21-15-7-13-17(8-16(15)22)28(19(10-1-2-10)14-9-26-27-18(13)14)31(29,30)12-5-3-11(4-6-12)20(23,24)25/h3-10,19H,1-2H2,(H,26,27)/t19-/m1/s1",C1CC1[C@@H]2C3=C(C4=CC(=C(C=C4N2S(=O)(=O)C5=CC=C(C=C5)C(F)(F)F)F)F)NN=C3,XODSHWXKSMPDRP-LJQANCHMSA-N,8,4,3,NA,NA,NA,NA,NA,NA,NA,269,NA,NA,NA,NA,NA,NA,NA,1,3
53311393,3-(2-(Trifluoromethyl)pyridin-5-yl)-5-(4-(methylsulfonyl)-phenyl)pyridin-2-amine,393.4,C18H14F3N3O2S,"InChI=1S/C18H14F3N3O2S/c1-27(25,26)14-5-2-11(3-6-14)13-8-15(17(22)24-10-13)12-4-7-16(23-9-12)18(19,20)21/h2-10H,1H3,(H2,22,24)",CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=C(N=C2)N)C3=CN=C(C=C3)C(F)(F)F,RTJQABCNNLMCJF-UHFFFAOYSA-N,8,2.8,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
53313349,"(R)-N-[1-[4-(3,5-Dimethylisoxazol-4-YL)phenyl]ethyl]-3,5-dimethylisoxazole-4-sulfonamide",375.4,C18H21N3O4S,"InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1",CC1=C(C(=NO1)C)C2=CC=C(C=C2)[C@@H](C)NS(=O)(=O)C3=C(ON=C3C)C,QXPXDFCURRGQGI-SNVBAGLBSA-N,3,2.9,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
53315056,"(1R,12R)-5,8,14-Triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene",211.26,C13H13N3,"InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9-/m0/s1",C1[C@H]2CNC[C@H]1C3=CC4=NC=CN=C4C=C23,JQSHBVHOMNKWFT-IUCAKERBSA-N,10,0.8,10,8,2,10,NA,7,6,NA,547,438,109,547,NA,383,328,NA,6,43
53315137,"(6S,7S,9Z,12S)-6,7,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione",378.4,C19H22O8,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15?,17+,18?/m0/s1",C[C@H]1C/C=C\\C(=O)[C@H]([C@H](CC2C(O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,SSNQAUBBJYCSMY-CJQNIYTDSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
53315588,"Methyl (4AS,6AR,6BS,8AR,12AS,14AR,14BS)-11-cyano-2,2,6A,6B,9,9,12A-heptamethyl-10,14-dioxo-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,12A,14,14A,14B-octadecahydropicene-4A-carboxylate",505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3",CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C,WPTTVJLTNAWYAO-UHFFFAOYSA-N,8,6.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
53315878,"2-(4,4-Difluoro-1-piperidinyl)-6-methoxy-N-[1-(1-methylethyl)-4-piperidinyl]-7-[3-(1-pyrrolidinyl)propoxy]-4-quinazolinamine",546.7,C29H44F2N6O2,"InChI=1S/C29H44F2N6O2/c1-21(2)36-14-7-22(8-15-36)32-27-23-19-25(38-3)26(39-18-6-13-35-11-4-5-12-35)20-24(23)33-28(34-27)37-16-9-29(30,31)10-17-37/h19-22H,4-18H2,1-3H3,(H,32,33,34)",CC(C)N1CCC(CC1)NC2=NC(=NC3=CC(=C(C=C32)OC)OCCCN4CCCC4)N5CCC(CC5)(F)F,RNAMYOYQYRYFQY-UHFFFAOYSA-N,8,5.7,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,NA,NA,NA,NA,NA,1,2
53316138,"[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16R)-19-[2-(Dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28-,30+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\\[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)\\C)OC)OC(=O)N)/C)C)O)OC,KUFRQPKVAWMTJO-UBRNJJHSSA-N,7,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
53316647,"4-[2-[[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-2-tritiophenol",339.34,C16H15N7O2,"InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)/i5T",[3H]C1=CC(=CC=C1O)CCNC2=NC3=NC(=NN3C(=N2)N)C4=CC=CO4,PWTBZOIUWZOPFT-XHHURNKPSA-N,4,2.2,1,2,1,2,NA,1,NA,NA,89,177,89,177,NA,89,NA,NA,5,7
53316721,[3H]-Paroxetine,331.4,C19H20FNO3,"InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1/i5T",[3H]C1=CC2=C(C=C1OC[C@@H]3CNCC[C@H]3C4=CC=C(C=C4)F)OCO2,AHOUBRCZNHFOSL-RXMHWKDRSA-N,7,3.5,3,NA,3,NA,NA,13,NA,NA,201,NA,201,NA,NA,870,NA,NA,3,19
53317097,"(R)-2-(4-Cyclopropylphenyl)-N-(1-(5-(2,2,2-trifluoroethoxy)pyridin-2-yl)ethyl)acetamide",378.4,C20H21F3N2O2,"InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1",C[C@H](C1=NC=C(C=C1)OCC(F)(F)F)NC(=O)CC2=CC=C(C=C2)C3CC3,GEYDMBNDOVPFJL-CYBMUJFWSA-N,7,4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,1,2
53317992,"3-(2-Amino-1,2-ditritioethyl)-1H-indol-5-ol",180.23,C10H12N2O,"InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/i3T,4T",[3H]C(C1=CNC2=C1C=C(C=C2)O)C([3H])N,QZAYGJVTTNCVMB-PZFLKRBQSA-N,5,0.2,2,1,1,2,NA,6,NA,NA,131,65,65,131,NA,392,NA,NA,5,12
53318624,N-Cyclobutyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide,294.3,C18H15FN2O,"InChI=1S/C18H15FN2O/c19-15-4-1-3-13(11-15)7-9-16-10-8-14(12-20-16)18(22)21-17-5-2-6-17/h1,3-4,8,10-12,17H,2,5-6H2,(H,21,22)",C1CC(C1)NC(=O)C2=CN=C(C=C2)C#CC3=CC(=CC=C3)F,NEMHWVUKNWAKTM-UHFFFAOYSA-N,7,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
53319341,"8-Cyclopentyl-1,3-bis(1,3-ditritiopropyl)-7H-purine-2,6-dione",312.42,C16H24N4O2,"InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)/i1T,2T,9T,10T",[3H]CCC([3H])N1C2=C(C(=O)N(C1=O)C([3H])CC[3H])NC(=N2)C3CCCC3,FFBDFADSZUINTG-LEZITTIZSA-N,5,4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,1,1
53321937,[3H]Cytisine,194.26,C11H14N2O,"InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1/i2T,3T",[3H]C1=CC(=C2[C@@H]3C[C@@H](CNC3)CN2C1=O)[3H],ANJTVLIZGCUXLD-ZIAKYUPESA-N,4,0.2,5,NA,NA,1,NA,3,NA,1,396,NA,NA,79,NA,238,NA,79,4,10
53321959,CID 53321959,422.5,C25H28N4O2,"InChI=1S/C25H28N4O2/c1-18-16-20(4-6-22(18)19-8-10-26-11-9-19)25(30)27-21-5-7-24(31-3)23(17-21)29-14-12-28(2)13-15-29/h4-11,16-17H,12-15H2,1-3H3,(H,27,30)/i2T3",[3H]C([3H])([3H])N1CCN(CC1)C2=C(C=CC(=C2)NC(=O)C3=CC(=C(C=C3)C4=CC=NC=C4)C)OC,GNOXPYACARZYMW-BHTRQJOGSA-N,4,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
53321987,"(3Z,5E,7R,8S,9S,11E,13Z,15S)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12-,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",C[C@H]1C/C(=C/C=C\\[C@@H](C(OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-MKFMMVOISA-N,6,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
53323310,[3H]Nisoxetine,277.38,C17H21NO2,"InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/i1T3",[3H]C([3H])([3H])NCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC,ITJNARMNRKSWTA-RLXJOQACSA-N,6,3.1,1,NA,NA,4,NA,NA,1,NA,77,NA,NA,308,NA,NA,77,NA,3,6
53324643,[3H]Ketanserin,403.5,C22H22FN3O3,"InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/i13T2,14T2",[3H]C([3H])(C([3H])([3H])N1C(=O)C2=CC=CC=C2NC1=O)N3CCC(CC3)C(=O)C4=CC=C(C=C4)F,FPCCSQOGAWCVBH-PSQIVULCSA-N,6,2.6,6,3,1,3,NA,1,1,1,417,208,69,208,NA,69,69,69,7,16
53325462,"11-[2-[4-(Tritritiomethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one",357.4,C19H21N5O2,"InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/i1T3",[3H]C([3H])([3H])N1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,RMHMFHUVIITRHF-RLXJOQACSA-N,5,0.1,12,2,1,3,NA,NA,2,3,872,145,73,218,NA,NA,145,218,6,23
53325781,Polygalacin D2,1371.5,C63H102O32,"InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60+,61+,62+,63",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O,DSHSDWSTXKYPEQ-DAANLMTCSA-N,4,-4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
53325874,N-Cyano-N''-[(1s)-1-phenylethyl]-N'-5-quinolinyl-guanidine,315.4,C19H17N5,"InChI=1S/C19H17N5/c1-14(15-7-3-2-4-8-15)23-19(22-13-20)24-18-11-5-10-17-16(18)9-6-12-21-17/h2-12,14H,1H3,(H2,22,23,24)/t14-/m0/s1",C[C@@H](C1=CC=CC=C1)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3,PQYCRDPLPKGSME-AWEZNQCLSA-N,7,4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
53325875,"1-(2,3-Dichlorophenyl)-N-{[2-(pyridin-2-yloxy)phenyl]methyl}-1H-1,2,3,4-tetrazol-5-amine",413.3,C19H14Cl2N6O,"InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)",C1=CC=C(C(=C1)CNC2=NN=NN2C3=C(C(=CC=C3)Cl)Cl)OC4=CC=CC=N4,GMVNBKZQJFRFAR-UHFFFAOYSA-N,7,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
53325928,[3H]-Citalopram,326.4,C20H21FN2O,"InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/i10T",[3H]C(CCN(C)C)C1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F,WSEQXVZVJXJVFP-OAWTUDSLSA-N,6,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
53325948,1-[3-[2-[Bis(tritritiomethyl)amino]ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide,307.45,C14H21N3O2S,"InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/i2T3,3T3",[3H]C([3H])([3H])N(CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)NC)C([3H])([3H])[3H],KQKPFRSPSRPDEB-KERYDJPLSA-N,5,0.9,NA,NA,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,2,2
53333307,"7-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-fluorophenyl)pyrimido[4,5-d]pyrimidine-2,4(1H,3H)-dione",437.4,C22H20FN5O4,"InChI=1S/C22H20FN5O4/c1-31-17-7-6-13(10-18(17)32-2)8-9-24-21-25-12-16-19(26-21)27-22(30)28(20(16)29)15-5-3-4-14(23)11-15/h3-7,10-12H,8-9H2,1-2H3,(H2,24,25,26,27,30)",COC1=C(C=C(C=C1)CCNC2=NC=C3C(=N2)NC(=O)N(C3=O)C4=CC(=CC=C4)F)OC,FPVFCXYTLUJPQJ-UHFFFAOYSA-N,2,3.1,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
53340664,"N-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)benzamide",537.6,C29H30F3N5O2,"InChI=1S/C29H30F3N5O2/c1-3-36-12-14-37(15-13-36)18-21-6-7-22(17-24(21)29(30,31)32)35-28(38)20-5-4-19(2)26(16-20)39-25-9-11-34-27-23(25)8-10-33-27/h4-11,16-17H,3,12-15,18H2,1-2H3,(H,33,34)(H,35,38)",CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=C5C=CNC5=NC=C4)C(F)(F)F,SMPGEBOIKULBCT-UHFFFAOYSA-N,8,4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
53340666,Ricolinostat,433.5,C24H27N5O3,"InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)",C1=CC=C(C=C1)N(C2=CC=CC=C2)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO,QGZYDVAGYRLSKP-UHFFFAOYSA-N,10,3.4,3,NA,NA,1,NA,8,NA,NA,212,NA,NA,71,NA,565,NA,NA,3,12
53345361,"3-Methyl-6-(prop-1-en-2-yl)cyclohex-3-ene-1,2-diol",168.23,C10H16O2,"InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4,8-12H,1,5H2,2-3H3",CC1=CCC(C(C1O)O)C(=C)C,PFGFINDRFRTQEP-UHFFFAOYSA-N,4,1.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
53356678,Nitrosoperoxycarbonic acid,107.02,CHNO5,"InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)",C(=O)(O)OON=O,KSZMOTXUZYNGAZ-UHFFFAOYSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
53361170,8-(2-Phenoxyethoxy)Caffeine,330.34,C16H18N4O4,"InChI=1S/C16H18N4O4/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)24-10-9-23-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3",CN1C2=C(N=C1OCCOC3=CC=CC=C3)N(C(=O)N(C2=O)C)C,QLZYGYDYCYXHIQ-UHFFFAOYSA-N,5,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
53362021,Unii-P1yyv9vac7,281.31,C17H15FN2O,"InChI=1S/C17H15FN2O/c18-9-10-21-15-6-8-17-13(11-15)3-7-16(20-17)12-1-4-14(19)5-2-12/h1-8,11H,9-10,19H2/i18-1",C1=CC(=CC=C1C2=NC3=C(C=C2)C=C(C=C3)OCC[18F])N,ZGJOXECWZKCGBV-SQZVAGKESA-N,4,3.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
53362276,Grandifloracin,488.5,C28H24O8,"InChI=1S/C28H24O8/c29-22-14-12-19-20-11-13-21(23(19)28(22,34)16-36-26(32)18-9-5-2-6-10-18)27(33,24(20)30)15-35-25(31)17-7-3-1-4-8-17/h1-14,19-21,23,33-34H,15-16H2/t19-,20+,21-,23-,27+,28-/m1/s1",C1=CC=C(C=C1)C(=O)OC[C@@]2([C@@H]3C=C[C@H](C2=O)[C@@H]4[C@H]3[C@](C(=O)C=C4)(COC(=O)C5=CC=CC=C5)O)O,XXUFTPBMJHFXJE-MPGPANPZSA-N,5,2.4,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
53374702,"(2S)-2-Amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[2-(1H-indol-3-yl)ethylcarbamoyl]-3-oxo-3-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]propyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid",978.3,C53H79N5O10S,"InChI=1S/C53H79N5O10S/c1-32(2)14-11-15-33(3)16-12-17-34(4)18-13-25-53(8)26-23-39-37(7)47(35(5)36(6)48(39)68-53)67-52(66)41(49(62)55-27-24-38-28-56-43-20-10-9-19-40(38)43)30-69-31-44(50(63)57-29-46(60)61)58-45(59)22-21-42(54)51(64)65/h9-10,19-20,28,32-34,41-42,44,56H,11-18,21-27,29-31,54H2,1-8H3,(H,55,62)(H,57,63)(H,58,59)(H,60,61)(H,64,65)/t33?,34?,41?,42-,44-,53?/m0/s1",CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C(CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCCC3=CNC4=CC=CC=C43)C,DNYHETGTLWGZIO-JUOWBAINSA-N,2,8,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
53375080,"N-(3-Chloro-4-fluorophenyl)-1H-pyrazolo[4,3-b]pyridin-3-amine",262.67,C12H8ClFN4,"InChI=1S/C12H8ClFN4/c13-8-6-7(3-4-9(8)14)16-12-11-10(17-18-12)2-1-5-15-11/h1-6H,(H2,16,17,18)",C1=CC2=C(C(=NN2)NC3=CC(=C(C=C3)F)Cl)N=C1,SBDWTBISUBYOMI-UHFFFAOYSA-N,7,3.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
53378752,"4-(((1R,2R)-2-((R)-3-Aminopiperidin-1-yl)-2,3-dihydro-1H-inden-1-yl)oxy)-3-chlorobenzonitrile",367.9,C21H22ClN3O,"InChI=1S/C21H22ClN3O/c22-18-10-14(12-23)7-8-20(18)26-21-17-6-2-1-4-15(17)11-19(21)25-9-3-5-16(24)13-25/h1-2,4,6-8,10,16,19,21H,3,5,9,11,13,24H2/t16-,19-,21-/m1/s1",C1C[C@H](CN(C1)[C@@H]2CC3=CC=CC=C3[C@H]2OC4=C(C=C(C=C4)C#N)Cl)N,RLKRLNQEXBPQGQ-OZOXKJRCSA-N,8,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
53378764,N-[[5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]-N-methylprop-2-yn-1-amine,443.6,C29H37N3O,"InChI=1S/C29H37N3O/c1-4-16-30(2)23-27-20-26-21-28(12-13-29(26)31(27)3)33-19-8-11-24-14-17-32(18-15-24)22-25-9-6-5-7-10-25/h1,5-7,9-10,12-13,20-21,24H,8,11,14-19,22-23H2,2-3H3",CN1C2=C(C=C(C=C2)OCCCC3CCN(CC3)CC4=CC=CC=C4)C=C1CN(C)CC#C,ADCBAOTWERXLAP-UHFFFAOYSA-N,8,4.9,17,1,NA,2,NA,9,NA,NA,1369,81,NA,161,NA,725,NA,NA,4,29
53384347,"1-[4-Methoxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone",328.31,C15H20O8,"InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12+,13-,14-,15+/m0/s1",CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O,AVIUTYMRHHBXPB-AIEDFZFUSA-N,2,-0.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
53384387,"[(5R,6R,8S)-6-Hydroxy-8-methyl-3-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14+,15-,16-,18-,19?,20-,21?,22+,23?/m0/s1",C[C@]12C[C@@]3([C@@H]4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H]([C@H]([C@@H]([C@@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-NKTHCBODSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
53384392,"2-[(1R,2R,3R,4R,5R,6R)-3-(Diaminomethylideneamino)-4-[(2R,3R,5S)-3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16-,17-,18-,21?/m0/s1",C[C@H]1C([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H]([C@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-IEHZWZTOSA-N,0,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
53384442,"7-Hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one",416.4,C21H20O9,"InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18?,19+,21+/m1/s1",C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O,HKEAFJYKMMKDOR-DTYSYODJSA-N,7,0,30,4,NA,26,NA,31,6,NA,1691,225,NA,1465,NA,1747,338,NA,5,97
53384864,5-[2-(3-Fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyridine-2-carboxamide,326.4,C19H19FN2O2,"InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1",C[C@H](C(C)(C)O)NC(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F,ZPKZAFDYFVJULO-CYBMUJFWSA-N,7,2.9,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,1,3
53386731,Incensole acetate,348.5,C22H36O3,"InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1",C/C/1=C\\CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C,HVBACKJYWZTKCA-XSLBTUIJSA-N,5,4.7,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,169,NA,NA,2,3
53389628,Fructose-lysine,308.33,C12H24N2O7,"InChI=1S/C12H24N2O7/c13-4-2-1-3-7(14)12(20)21-6-9(17)11(19)10(18)8(16)5-15/h7-8,10-11,15-16,18-19H,1-6,13-14H2/t7-,8+,10+,11+/m0/s1",C(CCN)C[C@@H](C(=O)OCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N,KJNHZLMZXSLIQY-SCVMZPAESA-N,2,-3.4,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
53393127,"Ethyl 2-{[5-(methylsulfanyl)thiophen-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxylate",361.5,C18H19NO3S2,"InChI=1S/C18H19NO3S2/c1-3-22-18(21)14-10-12-6-4-5-7-13(12)11-19(14)17(20)15-8-9-16(23-2)24-15/h4-9,14H,3,10-11H2,1-2H3",CCOC(=O)C1CC2=CC=CC=C2CN1C(=O)C3=CC=C(S3)SC,UIEBLUZPSFAFOC-UHFFFAOYSA-N,6,4.1,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
53394001,CID 53394001,850,C49H37F2N3O5S2,"InChI=1S/C49H37F2N3O5S2/c50-36-24-25-41(42(51)27-36)44(55)39-18-10-11-19-40(39)47(58)54-30-38(28-37(54)29-52-45(56)32-22-20-31(21-23-32)26-43-46(57)53-48(59)60-43)61-49(33-12-4-1-5-13-33,34-14-6-2-7-15-34)35-16-8-3-9-17-35/h1-27,37-38H,28-30H2,(H,52,56)(H,53,57,59)",C1C(CN(C1CNC(=O)C2=CC=C(C=C2)C=C3C(=O)NC(=O)S3)C(=O)C4=CC=CC=C4C(=O)C5=C(C=C(C=C5)F)F)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8,XSCZRVUQXBBTRO-UHFFFAOYSA-N,5,9.8,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
53394011,"N-[(Furan-3-yl)methyl]icosa-5,8,11,14-tetraenamide",383.6,C25H37NO2,"InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(27)26-22-24-20-21-28-23-24/h6-7,9-10,12-13,15-16,20-21,23H,2-5,8,11,14,17-19,22H2,1H3,(H,26,27)",CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC1=COC=C1,FZNNBSHTNRBBBD-UHFFFAOYSA-N,4,6.6,NA,NA,1,2,NA,1,NA,NA,NA,NA,81,162,NA,81,NA,NA,3,4
53394043,15(R)-Iloprost,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)",CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)O,HIFJCPQKFCZDDL-UHFFFAOYSA-N,8,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
53394072,15(S)-HETE Ethanolamide,363.5,C22H37NO3,"InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)",CCCCCC(C=CC=CCC=CCC=CCCCC(=O)NCCO)O,XZQKRCUYLKDPEK-UHFFFAOYSA-N,1,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
53394122,"7,8,17-Trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)",CCC=CCC(C=CC=CC=CC=CC(C(CC=CCCC(=O)O)O)O)O,OIWTWACQMDFHJG-UHFFFAOYSA-N,5,3.1,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,139,NA,NA,2,3
53394508,"N-(4-Hydroxy-2-methylphenyl)icosa-5,8,11,14-tetraenamide",409.6,C27H39NO2,"InChI=1S/C27H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)28-26-22-21-25(29)23-24(26)2/h7-8,10-11,13-14,16-17,21-23,29H,3-6,9,12,15,18-20H2,1-2H3,(H,28,30)",CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC1=C(C=C(C=C1)O)C,WUZWFRWVRHLXHZ-UHFFFAOYSA-N,5,6.7,1,NA,1,1,NA,NA,1,NA,77,NA,77,77,NA,NA,77,NA,4,4
53394517,"17,18-Dihydroxyicosa-5,8,11,14-tetraenoic acid",336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)",CCC(C(CC=CCC=CCC=CCC=CCCCC(=O)O)O)O,XYDVGNAQQFWZEF-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53394576,10-Nitrooleate,327.5,C18H33NO4,"InChI=1S/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)",CCCCCCCCC(=CCCCCCCCC(=O)O)[N+](=O)[O-],WRADPCFZZWXOTI-UHFFFAOYSA-N,6,6.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
53394642,1-Fluoro-2-[2-(4-methoxyphenyl)ethenyl]benzene,228.26,C15H13FO,"InChI=1S/C15H13FO/c1-17-14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)16/h2-11H,1H3",COC1=CC=C(C=C1)C=CC2=CC=CC=C2F,ILVFNAZMSMNXJG-UHFFFAOYSA-N,3,4.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
53394893,"12-[1-(4-Chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3",CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C,KASDHRXLYQOAKZ-UHFFFAOYSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
53396299,Exendin-4,4187,C184H282N50O60S,InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17,CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)N6CCCC6C(=O)NC(CO)C(=O)N)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC8=CC=CC=C8)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=,HTQBXNHDCUEHJF-UHFFFAOYSA-N,11,-21,68,12,5,74,NA,80,4,NA,3301,583,243,3592,NA,3884,194,NA,6,243
53396311,"6-N-[2-[[4-(2,4-Dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine",486.3,C20H17Cl2N9O2,"InChI=1S/C20H17Cl2N9O2/c21-12-1-2-13(14(22)9-12)18-16(30-8-7-24-11-30)10-27-20(29-18)26-6-5-25-17-4-3-15(31(32)33)19(23)28-17/h1-4,7-11H,5-6H2,(H3,23,25,28)(H,26,27,29)",C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2N3C=CN=C3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N,MDZCSIDIPDZWKL-UHFFFAOYSA-N,9,4.2,2,NA,NA,NA,NA,2,NA,NA,166,NA,NA,NA,NA,166,NA,NA,2,4
53398644,Bacoside A,769,C41H68O13,"InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3",CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C,LKCTWIIDXXXXAR-UHFFFAOYSA-N,5,2.8,7,1,NA,NA,NA,3,NA,NA,523,75,NA,NA,NA,224,NA,NA,3,11
53398660,"3-Hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid",470.7,C30H46O4,"InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)",CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C,YIMHGPSYDOGBPI-UHFFFAOYSA-N,4,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
53399223,Jujuboside A,1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3",CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-UHFFFAOYSA-N,7,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
53420105,N-Benzhydrylsulfonylacetamide,289.4,C15H15NO3S,"InChI=1S/C15H15NO3S/c1-12(17)16-20(18,19)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15H,1H3,(H,16,17)",CC(=O)NS(=O)(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,NPHOKTFQZAGWGP-UHFFFAOYSA-N,2,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
53424252,(3-Methyl-1-oxo-1lambda~5~-pyridin-2-yl)methyl acetate,181.19,C9H11NO3,"InChI=1S/C9H11NO3/c1-7-4-3-5-10(12)9(7)6-13-8(2)11/h3-5H,6H2,1-2H3",CC1=C([N+](=CC=C1)[O-])COC(=O)C,LWFXKBAEJDBJBE-UHFFFAOYSA-N,2,-0.1,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
53426560,4-Chloro-N-[2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzamide,406.9,C25H27ClN2O,"InChI=1S/C25H27ClN2O/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29)",CC(C1=CC=CC2=CC=CC=C21)NC3CCCCC3NC(=O)C4=CC=C(C=C4)Cl,YTFUQWWKTIWYEY-UHFFFAOYSA-N,4,5.9,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
53427024,N-(2-Hydroxy-3-piperidin-1-ylpropoxy)-1-oxidopyridin-1-ium-3-carboximidoyl chloride,313.78,C14H20ClN3O3,"InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2",C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O,SGEIEGAXKLMUIZ-UHFFFAOYSA-N,6,1.2,NA,NA,NA,NA,NA,18,NA,NA,NA,NA,NA,NA,NA,1401,NA,NA,1,18
53427792,Diaminocarbodiimide,72.07,CH4N4,"InChI=1S/CH4N4/c2-4-1-5-3/h1-2H,3H2",C(=NN)N=N,VMGAPWLDMVPYIA-UHFFFAOYSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
53429684,"N-(2-Hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide",263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)",CC=CC=CC=CCCC=CC(=O)NCC(C)(C)O,LHFKHAVGGJJQFF-UHFFFAOYSA-N,4,2.8,NA,1,NA,NA,NA,1,NA,NA,NA,80,NA,NA,NA,80,NA,NA,2,2
53434997,Phenanthridinone,195.22,C13H9NO,"InChI=1S/C13H9NO/c15-12-7-3-6-11-13(12)10-5-2-1-4-9(10)8-14-11/h1-6,8H,7H2",C1C=CC2=C(C1=O)C3=CC=CC=C3C=N2,IHYKUAAWZFJGJJ-UHFFFAOYSA-N,2,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
53436588,"Icosa-2,4,6,8-tetraenoic acid",304.5,C20H32O2,"InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-19H,2-11H2,1H3,(H,21,22)",CCCCCCCCCCCC=CC=CC=CC=CC(=O)O,IQLUYYHUNSSHIY-UHFFFAOYSA-N,4,7.8,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
53439689,"3-[2-(4-Hydroxy-3-methoxyphenyl)-3-({[3-(4-hydroxy-3-methoxyphenyl)acryloyl]oxy}methyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",712.7,C40H40O12,"InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3",COC1=CC(=CC2=C1OC(C2COC(=O)C=CC3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)C=CC5=CC(=C(C=C5)O)OC,OVFZHMPISOASDF-UHFFFAOYSA-N,3,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
53440277,Styrylstilbene,282.4,C22H18,InChI=1S/C22H18/c1-3-9-19(10-4-1)15-17-21-13-7-8-14-22(21)18-16-20-11-5-2-6-12-20/h1-18H,C1=CC=C(C=C1)C=CC2=CC=CC=C2C=CC3=CC=CC=C3,NGQSLSMAEVWNPU-UHFFFAOYSA-N,4,6.5,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
53441446,1-Bromopropionyl bromide,243.92,C5H8Br2O,"InChI=1S/C5H8Br2O/c1-2-4(8)3-5(6)7/h5H,2-3H2,1H3",CCC(=O)CC(Br)Br,DSQVLXRIOKWONE-UHFFFAOYSA-N,2,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
53443082,Mtsea,155.2,C3H9NO2S2,"InChI=1S/C3H9NO2S2/c1-8(5,7)6-3-2-4/h2-4H2,1H3",CS(=O)(=S)OCCN,HKERMLQDWIEJQS-UHFFFAOYSA-N,8,0.4,2,NA,NA,2,NA,NA,NA,NA,162,NA,NA,162,NA,NA,NA,NA,2,4
53446072,Osmundacetone,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3",CC(=O)C=CC1=CC(=C(C=C1)O)O,YIFZKRGUGKLILR-UHFFFAOYSA-N,4,1.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,79,NA,157,NA,NA,2,3
53464052,N-4-[18F]Fluorobut-2-yn-1-yl-2ss-carbomethoxy-3ss-phenyltropane,314.4,C19H22FNO2,"InChI=1S/C19H22FNO2/c1-13-5-7-14(8-6-13)17-15-9-10-16(18(17)19(22)23-2)21(15)12-4-3-11-20/h5-8,15-18H,9-12H2,1-2H3/i20-1",CC1=CC=C(C=C1)C2C3CCC(C2C(=O)OC)N3CC#CC[18F],DUIVUTHWSNFQQG-LRFGSCOBSA-N,2,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
53464365,H-Leu-Leu-Cys-Ile-Ala-Leu-Arg-Lys-Lys-OH,1057.4,C48H92N14O10S,"InChI=1S/C48H92N14O10S/c1-10-29(8)38(62-45(69)37(25-73)61-44(68)36(24-28(6)7)60-40(64)31(51)22-26(2)3)46(70)55-30(9)39(63)59-35(23-27(4)5)43(67)57-33(18-15-21-54-48(52)53)41(65)56-32(16-11-13-19-49)42(66)58-34(47(71)72)17-12-14-20-50/h26-38,73H,10-25,49-51H2,1-9H3,(H,55,70)(H,56,65)(H,57,67)(H,58,66)(H,59,63)(H,60,64)(H,61,68)(H,62,69)(H,71,72)(H4,52,53,54)/t29-,30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N,PHUHYXODLFYMSY-YRYMBYOHSA-N,1,-1.5,1,NA,NA,3,NA,NA,NA,NA,81,NA,NA,242,NA,NA,NA,NA,2,4
53469059,"1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoroindolin-1-yl)-2-(6-methylpyridin-2-yl)ethanone",416.5,C23H21FN6O,"InChI=1S/C23H21FN6O/c1-13-4-3-5-14(28-13)10-19(31)30-9-8-16-18(30)7-6-15(21(16)24)17-11-29(2)23-20(17)22(25)26-12-27-23/h3-7,11-12H,8-10H2,1-2H3,(H2,25,26,27)",CC1=NC(=CC=C1)CC(=O)N2CCC3=C2C=CC(=C3F)C4=CN(C5=NC=NC(=C45)N)C,PRWSIEBRGXYXAJ-UHFFFAOYSA-N,9,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
53469448,"1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone",451.4,C24H20F3N5O,"InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)",CN1C=C(C2=C(N=CN=C21)N)C3=CC4=C(C=C3)N(CC4)C(=O)CC5=CC(=CC=C5)C(F)(F)F,SIXVRXARNAVBTC-UHFFFAOYSA-N,9,3.8,2,NA,NA,2,NA,11,1,NA,143,NA,NA,143,NA,786,71,NA,4,16
53477669,Mannotetraose,666.6,C24H42O21,"InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21?,22+,23+,24+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O,LUEWUZLMQUOBSB-MHJOMNRISA-N,5,-9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
53477679,UDP-Glc,566.3,C15H24N2O17P2,"InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m0/s1",C1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O,HSCJRCZFDFQWRP-LPTOLDDLSA-N,6,-6.3,2,NA,NA,NA,NA,2,NA,NA,131,NA,NA,NA,NA,131,NA,NA,2,4
53477704,"3,5-Bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-(5-amino-5-carboxypentyl)pyridin-1-ium",526.6,C24H40N5O8,"InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17?,18-,19-,20-/m0/s1",C1=C(C(=C(C=[N+]1CCCCC(C(=O)O)N)CC[C@@H](C(=O)O)N)CCC[C@@H](C(=O)O)N)CC[C@@H](C(=O)O)N,VEVRNHHLCPGNDU-NIVVRJPPSA-O,4,-10.2,1,NA,NA,NA,NA,1,NA,NA,64,NA,NA,NA,NA,64,NA,NA,2,2
53477707,Chondroitin,379.32,C14H21NO11,"InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7-,8+,9-,10+,11-,13-,14?/m1/s1",CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)OC2[C@@H]([C@@H](C=C(O2)C(=O)O)O)O,DLGJWSVWTWEWBJ-HGGSSLSASA-N,12,-3.3,13,NA,NA,1,NA,8,NA,NA,688,NA,NA,53,NA,424,NA,NA,3,22
53477715,Suleparoid,639.5,C14H25NO21S3,"InChI=1S/C14H25NO21S3/c1-29-9-7(17)10(35-38(23,24)25)14(34-11(9)12(18)19)33-8-4(3-31-37(20,21)22)32-13(30-2)5(6(8)16)15-36-39(26,27)28/h4-11,13-17H,3H2,1-2H3,(H,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t4-,5-,6-,7+,8-,9+,10-,11-,13+,14+/m0/s1",CO[C@@H]1[C@H]([C@@H]([C@@H](O[C@@H]1C(=O)O)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)NOS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)O,AUQASCCBXZRMEG-RHKLHVFKSA-N,4,-7.6,271,50,1,26,NA,200,4,3,11592,2139,43,1112,NA,8555,171,128,7,555
53477724,Diadenosine Pentaphosphate,916.4,C20H29N10O22P5,"InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8?,11-,12-,13-,14-,19?,20-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H](C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)N,OIMACDRJUANHTJ-OEOQABFDSA-N,6,-9.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
53477748,"cis-y,y-Carotene",536.9,C40H56,"InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+",CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C\\C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C,OAIJSZIZWZSQBC-BOJOQWLHSA-N,2,15.6,2,1,NA,NA,NA,1,NA,NA,157,78,NA,NA,NA,78,NA,NA,3,4
53477765,Withanolide,470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28?/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5C6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C,SASUFNRGCZMRFD-LYOLWDNZSA-N,6,3.1,4,1,NA,NA,NA,9,NA,NA,268,67,NA,NA,NA,603,NA,NA,3,14
53477767,Hesperidine,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1",C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-UNZJSITISA-N,8,-1.1,29,8,4,11,NA,41,1,NA,1604,443,221,608,NA,2268,55,NA,6,94
53477778,Poly-g-D-glutamate,518.5,C20H30N4O12,"InChI=1S/C20H30N4O12/c21-10(17(29)30)3-6-14(26)23-12(19(33)34)5-8-16(28)24-13(20(35)36)4-7-15(27)22-11(18(31)32)2-1-9-25/h9-13H,1-8,21H2,(H,22,27)(H,23,26)(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t10-,11-,12-,13-/m1/s1",C(C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N)C=O,LJVWRHJDEMCHNS-FDYHWXHSSA-N,5,-5.9,4,2,NA,1,NA,NA,NA,NA,253,126,NA,63,NA,NA,NA,NA,3,7
53477781,"(5E)-7-[(2R,3S,4S)-4-Hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-oxooxan-3-yl]hept-5-enoic acid",368.5,C20H32O6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4+,13-12+/t15-,16-,17-,18+/m0/s1",CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C/CCCC(=O)O)O,KJYIVXDPWBUJBQ-SOGWKEBJSA-N,8,2.6,1,1,NA,NA,NA,NA,NA,NA,62,62,NA,NA,NA,NA,NA,NA,2,2
53477782,"Phosphatidylinositol-3,4,5-trisphosphate",644.2,C12H24O22P4,"InChI=1S/C12H24O22P4/c1-4(13)29-6(30-5(2)14)3-28-38(26,27)34-9-7(15)10(31-35(17,18)19)12(33-37(23,24)25)11(8(9)16)32-36(20,21)22/h6-12,15-16H,3H2,1-2H3,(H,26,27)(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9?,10-,11+,12?/m0/s1",CC(=O)OC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)C,RQQIRMLGKSPXSE-WIPMOJCBSA-N,7,-7.6,4,NA,NA,1,NA,5,NA,NA,243,NA,NA,61,NA,304,NA,NA,3,10
53477795,Tuftsin,500.6,C21H40N8O6,"InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13?,14+,15+,16+/m1/s1",C[C@H]([C@@H](C(=O)NC(CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O,IESDGNYHXIOKRW-NNFXCFJSSA-N,6,-7,1,NA,NA,1,NA,2,1,NA,64,NA,NA,64,NA,129,64,NA,4,5
53477799,2-Amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid,360.4,C18H20N2O6,"InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26)",C1=CC(=C(C=C1CC(C(=O)O)N)O)C2=C(C=C(C=C2)CC(C(=O)O)N)O,FHOZGLMQYMAREG-UHFFFAOYSA-N,4,-3.8,2,NA,NA,3,NA,3,NA,NA,164,NA,NA,246,NA,246,NA,NA,3,8
53477831,[(1S)-3-Carboxy-1-[(E)-octadec-11-enoyl]oxypropyl]-trimethylazanium,426.7,C25H48NO4,"InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h10-11,23H,5-9,12-22H2,1-4H3/p+1/b11-10+/t23-/m0/s1",CCCCCC/C=C/CCCCCCCCCC(=O)O[C@@H](CCC(=O)O)[N+](C)(C)C,HITOYGLMAFIRNI-YSESTWPTSA-O,0,7.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
53477861,Sialyllacto-N-neotetraose c,998.9,C37H62N2O29,"InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18?,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCC2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)CO)O)O)O)O,SXMGGNXBTZBGLU-IBUUTZGMSA-N,5,-11.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
53478944,"2-[Hydroxy-[(2R)-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium",757.1,C42H79NO8P,"InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-24-17-15-13-11-9-7-2/h19-20,22-23,26,28,40H,6-18,21,24-25,27,29-39H2,1-5H3/p+1/b20-19-,23-22-,28-26-/t40-/m1/s1",CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\\C/C=C\\C/C=C\\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,SSQFWAKSSUYHFV-YVTPCJIFSA-O,0,12.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
53480476,"2-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium",570.7,C30H53NO7P,"InChI=1S/C30H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,29,32H,5,8,11,14,17,20-28H2,1-4H3/p+1/b7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m1/s1",CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O,BIEOSECQPGGZMF-NAIWXXGBSA-O,0,5.2,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
53480926,"LysoPE(0:0/18:2(9Z,12Z))",477.6,C23H44NO7P,"InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN,SVRBKLJIDJHADS-USWSLJGRSA-N,7,1.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
53481029,[3-(Octanoyloxy)-2-oxopropoxy]phosphonic acid,296.25,C11H21O7P,"InChI=1S/C11H21O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h2-9H2,1H3,(H2,14,15,16)",CCCCCCCC(=O)OCC(=O)COP(=O)(O)O,PQQGELFARUCGEM-UHFFFAOYSA-N,7,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
53481399,Phytosphingosine-1-P,397.5,C18H40NO6P,"InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/t16-,17-,18-/m1/s1",CCCCCCCCCCCCCC[C@H]([C@@H]([C@@H](COP(=O)(O)O)N)O)O,AYGOSKULTISFCW-KZNAEPCWSA-N,5,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
53481407,3beta-Hydroxy-5-cholestenoate,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21?,22?,23?,24?,26+,27-/m1/s1",C[C@H](CCCC(C)C(=O)O)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,WVXOMPRLWLXFAP-UBJAGWMESA-N,3,7.1,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
53481555,(2S)-N-[(2S)-6-Amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide,1474.8,C69H115N23O13,"InChI=1S/C69H115N23O13/c1-7-41(6)56(65(104)88-49(22-15-31-81-69(77)78)66(105)92-32-16-23-53(92)64(103)87-46(19-11-12-28-70)60(99)89-50(57(72)96)33-39(2)3)91-61(100)48(21-14-30-80-68(75)76)85-59(98)47(20-13-29-79-67(73)74)86-62(101)51(34-40(4)5)90-63(102)52(36-42-17-9-8-10-18-42)84-55(95)38-82-54(94)37-83-58(97)45(71)35-43-24-26-44(93)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,93H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H2,72,96)(H,82,94)(H,83,97)(H,84,95)(H,85,98)(H,86,101)(H,87,103)(H,88,104)(H,89,99)(H,90,102)(",CCC(C)[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@@H](CC3=CC=C(C=C3)O)N,ZIHYAUCIMOSJIH-QGLXRRFISA-N,0,-1.7,2,NA,NA,3,NA,NA,NA,NA,167,NA,NA,251,NA,NA,NA,NA,2,5
53481558,Prodynorphin 228-240,1570.8,C74H115N21O17,"InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89",C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)C(CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@@H](CC3=CC=C(C=C3)O)N)O,AGTSSZRZBSNTGQ-QHDWWRMQSA-N,4,-3.6,3,NA,2,6,NA,2,NA,NA,211,NA,140,421,NA,140,NA,NA,4,13
53481579,"(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-Aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid",1132.3,C52H73N15O12S,"InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)CN)O,YPFNACALNKVZNK-ICQOWDAWSA-N,4,-1.6,1,1,NA,NA,NA,3,NA,NA,66,66,NA,NA,NA,199,NA,NA,3,5
53481614,[(2S)-3-Carboxy-2-(3-hydroxypropanoyloxy)propyl]-trimethylazanium,234.27,C10H20NO5,"InChI=1S/C10H19NO5/c1-11(2,3)7-8(6-9(13)14)16-10(15)4-5-12/h8,12H,4-7H2,1-3H3/p+1/t8-/m0/s1",C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCO,QJGJXKFJFRSERW-QMMMGPOBSA-O,0,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
53481618,[(2S)-3-Carboxy-2-(3-hydroxybutanoyloxy)propyl]-trimethylazanium,248.3,C11H22NO5,"InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/p+1/t8?,9-/m0/s1",CC(CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C)O,UEFRDQSMQXDWTO-GKAPJAKFSA-O,0,-0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
53481625,[(2S)-3-Carboxy-2-(3-hydroxyhexanoyloxy)propyl]-trimethylazanium,276.35,C13H26NO5,"InChI=1S/C13H25NO5/c1-5-6-10(15)7-13(18)19-11(8-12(16)17)9-14(2,3)4/h10-11,15H,5-9H2,1-4H3/p+1/t10?,11-/m0/s1",CCCC(CC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C)O,VYEONLJQPYRKAN-DTIOYNMSSA-O,0,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
53481665,Tetracosanoylglycine,425.7,C26H51NO3,"InChI=1S/C26H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(28)27-24-26(29)30/h2-24H2,1H3,(H,27,28)(H,29,30)",CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,ALGJSAHUUYIAIZ-UHFFFAOYSA-N,5,10.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
53485201,"1-[3-[2-[(4-Azido-2,3,5,6-tetrafluorobenzoyl)amino]ethyldisulfanyl]propanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid",575.5,C16H13F4N5O8S3,"InChI=1S/C16H13F4N5O8S3/c17-10-9(11(18)13(20)14(12(10)19)23-24-21)15(28)22-2-4-35-34-3-1-8(27)33-25-7(26)5-6(16(25)29)36(30,31)32/h6H,1-5H2,(H,22,28)(H,30,31,32)",C1C(C(=O)N(C1=O)OC(=O)CCSSCCNC(=O)C2=C(C(=C(C(=C2F)F)N=[N+]=[N-])F)F)S(=O)(=O)O,QHQLSVQDNMWROG-UHFFFAOYSA-N,0,1.7,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,NA,NA,NA,1,2
53486199,"[(1R,2R,4S)-4-[(2S)-2-[(1R,9S,12S,15R,16Z,18S,19S,21R,23S,24E,26Z,28E,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12-,17-13+,34-18+,38-26-/t33-,35-,36+,37-,39-,40+,41+,42+,44-,45+,46+,47-,49+,50-,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C\\C=C\\[C@H](C[C@H](C(=O)[C@H]([C@H](/C(=C\\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-FAYWIXGWSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
53486208,"(2S,3R,4S,5S,6R)-2-[(2R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,7S,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20-,21?,22?,23?,24+,25?,26+,27+,28?,29+,30-,31-,32-,33+,34?,35-,36+,37-,38-,39?/m0/s1",C[C@H]1C2C(C[C@H]3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(CCC(C5)O[C@H]6C([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)OC18CCC(CO8)C,MMTWXUQMLQGAPC-ULKMXJLOSA-N,5,3.3,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
53486222,"(9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-2,3-dihydroxy-2-phenylpropanoate",319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12?,13?,14?,15?,17-/m1/s1",CN1C2CC(CC1C3C2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O,JEJREKXHLFEVHN-VSIZIWLYSA-N,5,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
53486260,"(5Z)-5-[(3Ar,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8-/t15?,17-,18?,19-,20+,21?/m1/s1",CC#CCC(C)[C@H](/C=C/C1[C@@H]2C/C(=C\\CCCC(=O)O)/C[C@@H]2CC1O)O,HIFJCPQKFCZDDL-CSAIKYROSA-N,6,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
53486290,"(1R,12S,13R,14S,17S,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27-,28-,29+,30+,31+,32?,33+,35-,36+,37+,38-,39-,43-/m1/s1",CC[C@H]1/C=C(/C[C@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCCC3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-XRYIWSAPSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
53486339,"(6S,7S)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",481.6,C19H25N6O5S2,"InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12+/t13-,17-/m0/s1",C[N+]1(CCCC1)CC2=C(N3[C@H]([C@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O,HVFLCNVBZFFHBT-VEHGQVBJSA-O,0,-0.7,1,1,1,NA,NA,NA,NA,NA,50,50,50,NA,NA,NA,NA,NA,3,3
53486374,"(3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29?,30+/m0/s1",C[C@]12CCC34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-IZEKEORKSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
53486384,"(6R)-2-[(2S)-4-[(1R,2S,4S,7S,8S,9S,12S,13S,18R)-16-[(3R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22?,23+,24-,25-,26-,27+,28+,29+,30+,31?,32?,33?,34?,35?,36?,37?,38?,39+,40?,41?,42?,43-,44-,45?/m0/s1",C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CCC(C5)OC6[C@@H](C(C([C@H](O6)CO)O)O)OC7C(C(C([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)COC8C(C(C([C@H](O8)CO)O)O)O)O,SORUXVRKWOHYEO-WHLCQZNSSA-N,3,0.7,2,6,NA,NA,NA,NA,NA,NA,153,459,NA,NA,NA,NA,NA,NA,2,8
53486398,"(2S,4R,6S)-2-[[(1R,3S,6R,8S,9R,11R,12R,14R,15S,16S)-14-Hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25-,26-,27?,28-,29+,30?,31-,32-,33-,34+,37+,38-,39+,40-,41+/m1/s1",C[C@@]12CC[C@]34C[C@]35CC[C@H](C([C@H]5[C@@H](C[C@@H]4[C@]1(C[C@H]([C@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@@H]7C([C@@H](C([C@@H](O7)CO)O)O)O)(C)C)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O,QMNWISYXSJWHRY-XYJFVFBZSA-N,4,1.3,8,2,NA,10,NA,12,NA,NA,477,119,NA,597,NA,716,NA,NA,4,32
53486426,"4-Oxo-4-[[(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17-,18?,19-/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-OQYNCAMDSA-N,11,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
53487908,Alphacalcidol,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24?,25?,26+,27-/m1/s1",C[C@H](CCCC(C)C)C1CCC\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-FYUZAJCDSA-N,6,6.8,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
53494256,"1beta-(3,4-Dimethoxystyryl)-2alpha-(3,4-dimethoxyphenyl)-3-cyclohexene",380.5,C24H28O4,"InChI=1S/C24H28O4/c1-25-21-13-10-17(15-23(21)27-3)9-11-18-7-5-6-8-20(18)19-12-14-22(26-2)24(16-19)28-4/h6,8-16,18,20H,5,7H2,1-4H3/b11-9+/t18-,20+/m0/s1",COC1=C(C=C(C=C1)/C=C/[C@@H]2CCC=C[C@H]2C3=CC(=C(C=C3)OC)OC)OC,PHLVYOUORNHOLU-UZOQORDWSA-N,2,5.7,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
53627428,Trifloxystrobine,408.4,C20H19F3N2O4,"InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18-",C/C(=N/OCC1=CC=CC=C1/C(=N/OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F,ONCZDRURRATYFI-JCLPZYRYSA-N,11,4.9,1,NA,1,1,NA,1,NA,NA,73,NA,73,73,NA,73,NA,NA,4,4
53627433,Pyrimidinyl,76.06,C4N2,InChI=1S/C4N2/c1-2-5-4-6-3-1,[C-]1=[N+]=C=NC#C1,CVYNISFVRLITAQ-UHFFFAOYSA-N,2,NULL,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
53627462,Ethylenedioxy,60.05,C2H4O2,InChI=1S/C2H4O2/c3-1-2-4/h1-2H2,C(C[O])[O],MURXBMUMXOJVCR-UHFFFAOYSA-N,1,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
53627475,Hydroxybutyl,71.1,C4H7O,"InChI=1S/C4H7O/c1-2-3-4-5/h4H,1-3H2",[CH2]CCC=O,NNJBPWJGILVBCD-UHFFFAOYSA-N,1,0.9,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
53627495,1-Methylidenepiperazin-1-ium,99.15,C5H11N2,"InChI=1S/C5H11N2/c1-7-4-2-6-3-5-7/h6H,1-5H2/q+1",C=[N+]1CCNCC1,XTNCEOXEGODBRM-UHFFFAOYSA-N,1,0.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
53627505,Hydroxypropyl,57.07,C3H5O,"InChI=1S/C3H5O/c1-2-3-4/h3H,1-2H2",[CH2]CC=O,OKLJCUVZLNSGJI-UHFFFAOYSA-N,1,0.6,2,NA,NA,NA,NA,5,NA,NA,129,NA,NA,NA,NA,323,NA,NA,2,7
53627577,2-Fluoroethyl,47.05,C2H4F,InChI=1S/C2H4F/c1-2-3/h1-2H2,[CH2]CF,VHPYNVZYZFYVII-UHFFFAOYSA-N,1,0.9,1,NA,NA,2,NA,1,NA,NA,85,NA,NA,169,NA,85,NA,NA,3,4
53627760,CID 53627760,53.08,C4H5,"InChI=1S/C4H5/c1-3-4-2/h3H2,1H3/q+1",CCC#[C+],PQVALQNCDGNOFE-UHFFFAOYSA-N,0,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
53627765,Ethylaminomethyl,56.09,C3H6N,InChI=1S/C3H6N/c1-3-4-2/h1-3H2,[CH2]CN=C,GSXVMCMTSOOYDU-UHFFFAOYSA-N,1,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
53627865,CID 53627865,101.12,C5H9O2,"InChI=1S/C5H9O2/c1-2-3-4-7-5-6/h2-4H2,1H3/q+1",CCCCOC#[O+],AUQCXTAXTKMMTO-UHFFFAOYSA-N,0,2.2,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
53627912,Thiazolinyl,86.14,C3H4NS,InChI=1S/C3H4NS/c1-2-5-3-4-1/h1-2H2,C1CS[C]=N1,PBBPKTLJFPYHTD-UHFFFAOYSA-N,1,0.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
53627920,CID 53627920,67.11,C5H7,"InChI=1S/C5H7/c1-3-5-4-2/h3,5H2,1H3/q+1",CCCC#[C+],HRBKPVBLGBXEJT-UHFFFAOYSA-N,0,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
53627946,CID 53627946,99.11,C5H7O2,"InChI=1S/C5H7O2/c6-4-2-1-3-5-7/h4H,1-3H2/q+1",C(CC=O)CC#[O+],LOOZZKPKTHUZGU-UHFFFAOYSA-N,0,0.3,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,NA,NA,2,2
53627952,Fluoroethoxy,61.03,C2H2FO,InChI=1S/C2H2FO/c1-2(3)4/h1H2,C=C([O])F,OUCCCABZOOJVPN-UHFFFAOYSA-N,1,0.8,2,1,NA,NA,NA,2,NA,NA,168,84,NA,NA,NA,168,NA,NA,3,5
53628447,3-Fluoropropyl,61.08,C3H6F,InChI=1S/C3H6F/c1-2-3-4/h1-3H2,[CH2]CCF,HNEGJTWNOOWEMH-UHFFFAOYSA-N,1,1.5,3,1,NA,5,NA,NA,2,2,252,84,NA,421,NA,NA,168,168,5,13
53628522,2-Hydroxypropyl,56.06,C3H4O,InChI=1S/C3H4O/c1-3(2)4/h1-2H2,C=C([CH2+])[O-],OEUAEFQARUZYLW-UHFFFAOYSA-N,2,1.5,1,NA,NA,1,NA,10,NA,NA,70,NA,NA,70,NA,702,NA,NA,3,12
53628761,1-Propylidenepyrrolidin-1-ium,112.19,C7H14N,"InChI=1S/C7H14N/c1-2-5-8-6-3-4-7-8/h5H,2-4,6-7H2,1H3/q+1",CCC=[N+]1CCCC1,LEKJCKAXYWRZEC-UHFFFAOYSA-N,1,0.4,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
53628799,Isofluorane,182.47,C3ClF5O,"InChI=1S/C3ClF5O/c4-1(3(7,8)9)10-2(5)6",[C-]([O+]=C(C(F)(F)F)Cl)(F)F,YRLKASHTQWPWFO-UHFFFAOYSA-N,2,2.7,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
53628846,Thienopyrimidinone,152.18,C6H4N2OS,InChI=1S/C6H4N2OS/c9-10-2-1-5-6(10)3-7-4-8-5/h1-4H,C1=CS(=O)C2=CN=CN=C21,GFZLEUSLQORNJJ-UHFFFAOYSA-N,2,-0.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,1,1
53629147,Imidazothiazole,125.15,C4H3N3S,"InChI=1S/C4H3N3S/c1-5-3-4(6-1)8-2-7-3/h1H,2H2",C1N=C2C(=NC=N2)S1,UMZCLZPXPCNKML-UHFFFAOYSA-N,2,0.3,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
53629234,Phospho-threonine,199.1,C4H10NO6P,"InChI=1S/C4H10NO6P/c1-2(6)3(4(7)8)5-12(9,10)11/h2-3,6H,1H3,(H,7,8)(H3,5,9,10,11)/t2-,3+/m1/s1",C[C@H]([C@@H](C(=O)O)NP(=O)(O)O)O,WOMRKRKLDNFOTH-GBXIJSLDSA-N,2,-2.5,3,1,NA,NA,NA,NA,NA,NA,231,77,NA,NA,NA,NA,NA,NA,2,4
53629480,Bromoacetyl,121.94,C2H2BrO,InChI=1S/C2H2BrO/c3-1-2-4/h1H2,C([C]=O)Br,HPBPNWPROCLLAA-UHFFFAOYSA-N,1,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
53629839,4-Amino-butyl,72.13,C4H10N,InChI=1S/C4H10N/c1-2-3-4-5/h1-5H2,[CH2]CCCN,AIJLYMPEZZXGHL-UHFFFAOYSA-N,1,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
53630044,2-Cyanohept-2-enoic acid,153.18,C8H11NO2,"InChI=1S/C8H11NO2/c1-2-3-4-5-7(6-9)8(10)11/h5H,2-4H2,1H3,(H,10,11)",CCCCC=C(C#N)C(=O)O,BEXLXSRWUSGOOV-UHFFFAOYSA-N,2,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
53630237,Pyrazolopyrimidinone,134.1,C5H2N4O,InChI=1S/C5H2N4O/c10-5-4-3(8-9-5)1-6-2-7-4/h1-2H,C1=C2C(=NC=N1)C(=O)N=N2,DOTPSQVYOBAWPQ-UHFFFAOYSA-N,4,0.3,4,NA,NA,NA,NA,NA,NA,NA,322,NA,NA,NA,NA,NA,NA,NA,1,4
53630517,CID 53630517,172.12,C6H6NO5,"InChI=1S/C6H6NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h8H,1-2H2,(H,9,10)",C=C(N=C(CC(=O)O)C(=O)[O])O,OZBZTOTYSCUKRI-UHFFFAOYSA-N,0,0,85,70,16,33,2,83,10,5,4451,3665,838,1728,105,4346,524,262,8,304
53649894,epsilon-(Carboxyethyl)lysine,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h6-7H,1-5,10-11H2,(H,12,13)(H,14,15)/t6?,7-/m0/s1",C(C[C@@H](C(=O)O)N)CC(CCC(=O)O)N,ALXLJPPLHFRKEJ-MLWJPKLSSA-N,2,-5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
53654377,BD-AcAc 2,176.21,C8H16O4,"InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3",CC(CCOC(=O)CC(C)O)O,AOWPVIWVMWUSBD-UHFFFAOYSA-N,3,-0.1,11,3,NA,4,NA,5,NA,NA,806,220,NA,293,NA,366,NA,NA,4,23
53660520,Benzyl N-[1-[[(2S)-4-fluoro-3-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate,386.4,C21H23FN2O4,"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15-,18?/m0/s1",C[C@@H](C(=O)CF)NC(=O)C(CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,ASXVEBPEZMSPHB-BUSXIPJBSA-N,5,3.3,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
53662469,"[(1S,2R,7R,9R,10R,12S)-11-Acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15?,16-,17-,18-,19+/m1/s1",CC1=C[C@@H]2[C@](CC1)([C@]3(C([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-DJCQZOPMSA-N,9,0.2,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
53664836,"1,1,2,2-Tetrafluoroethyl-l-cysteine",221.18,C5H7F4NO2S,"InChI=1S/C5H7F4NO2S/c6-4(7)5(8,9)10-2(1-13)3(11)12/h2,4,10,13H,1H2,(H,11,12)/t2-/m0/s1",C([C@@H](C(=O)O)NC(C(F)F)(F)F)S,AVVAQMOMILVMPP-REOHCLBHSA-N,1,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
53678764,alpha-Methyl-4-hydroxyphenylalanine amide,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-10(12,9(11)14)6-7-2-4-8(13)5-3-7/h2-5,13H,6,12H2,1H3,(H2,11,14)/t10-/m0/s1",C[C@](CC1=CC=C(C=C1)O)(C(=O)N)N,BFBXBELLTSZNEF-JTQLQIEISA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53690178,"1-(3',4'-Dihydroxycinnamoyl) cyclopentane-2,3-diol",264.27,C14H16O5,"InChI=1S/C14H16O5/c15-10(9-3-6-12(17)14(9)19)4-1-8-2-5-11(16)13(18)7-8/h1-2,4-5,7,9,12,14,16-19H,3,6H2",C1CC(C(C1C(=O)C=CC2=CC(=C(C=C2)O)O)O)O,BMSGFPXIGANUFB-UHFFFAOYSA-N,2,1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53699001,"(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoylamino]propanoyl]amino]-5-amino-5-oxopentanoic acid",492.5,C19H32N4O11,"InChI=1S/C19H32N4O11/c1-7(17(30)23-10(16(20)29)4-5-12(26)27)21-18(31)8(2)33-15-13(22-9(3)25)19(32)34-11(6-24)14(15)28/h7-8,10-11,13-15,19,24,28,32H,4-6H2,1-3H3,(H2,20,29)(H,21,31)(H,22,25)(H,23,30)(H,26,27)/t7-,8?,10+,11+,13+,14+,15+,19-/m0/s1",C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)C(C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C,BSOQXXWZTUDTEL-LLAKEARDSA-N,5,-3.7,4,NA,NA,2,NA,5,NA,NA,221,NA,NA,110,NA,276,NA,NA,3,11
53720351,Pyrrolidinoindoline,188.27,C12H16N2,"InChI=1S/C12H16N2/c1-2-6-12-11(5-1)7-10-14(12)13-8-3-4-9-13/h1-2,5-6H,3-4,7-10H2",C1CCN(C1)N2CCC3=CC=CC=C32,CGVYINADLPOIHN-UHFFFAOYSA-N,2,2.8,2,NA,NA,NA,NA,1,NA,NA,171,NA,NA,NA,NA,85,NA,NA,2,3
53741002,6-(2-Prop-2-ynoxyphenyl)hexanoic acid,246.3,C15H18O3,"InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)",C#CCOC1=CC=CC=C1CCCCCC(=O)O,CUNYTKVXYZYERK-UHFFFAOYSA-N,5,3.2,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
53750697,Nitrotryptophan,249.22,C11H11N3O4,"InChI=1S/C11H11N3O4/c15-11(16)10(13-14(17)18)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,15,16)/t10-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N[N+](=O)[O-],DAWPREIESROKFQ-JTQLQIEISA-N,2,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
53751203,5'-(Ethylaminocarbonyl)adenosine,338.32,C13H18N6O5,"InChI=1S/C13H18N6O5/c1-2-15-12(23)8(22)9-6(20)7(21)13(24-9)19-4-18-5-10(14)16-3-17-11(5)19/h3-4,6-9,13,20-22H,2H2,1H3,(H,15,23)(H2,14,16,17)/t6-,7+,8?,9-,13+/m0/s1",CCNC(=O)C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O,DBGGSEKQTLEJGF-HRNJKAHLSA-N,2,-1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
53768318,Nitroformazan,117.07,CH3N5O2,"InChI=1S/CH3N5O2/c2-3-1-4-5-6(7)8/h1H,2H2",C(=NN)N=N[N+](=O)[O-],QFXBXCAZEVOLGQ-UHFFFAOYSA-N,2,0.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
53775554,Stearyl-norleucine,383.7,C24H49NO2,"InChI=1S/C24H49NO2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(24(26)27)21-6-4-2/h23,25H,3-22H2,1-2H3,(H,26,27)/t23-/m0/s1",CCCCCCCCCCCCCCCCCCN[C@@H](CCCC)C(=O)O,DRQWZXINYNOKAX-QHCPKHFHSA-N,2,7.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
53775563,Iminodibenzil,433.5,C28H19NO4,"InChI=1S/C28H19NO4/c30-25(19-11-3-1-4-12-19)27(32)21-15-7-9-17-23(21)29-24-18-10-8-16-22(24)28(33)26(31)20-13-5-2-6-14-20/h1-18,29H",C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2NC3=CC=CC=C3C(=O)C(=O)C4=CC=CC=C4,DRRAKXWUZDWRDG-UHFFFAOYSA-N,2,6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
53802370,epsilon-(Carboxymethyl)lysine,204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c9-5(4-7(11)12)2-1-3-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5?,6-/m0/s1",C(C[C@@H](C(=O)O)N)CC(CC(=O)O)N,FJIGLGLZNXQEDE-GDVGLLTNSA-N,2,-6,7,2,NA,1,NA,5,NA,NA,515,147,NA,74,NA,368,NA,NA,4,15
53824376,Cysteinyl-dihydroxyphenylacetic acid,271.29,C11H13NO5S,"InChI=1S/C11H13NO5S/c12-8(6-18)9(13)17-10(14)11(15,16)7-4-2-1-3-5-7/h1-5,8,15-16,18H,6,12H2/t8-/m0/s1",C1=CC=C(C=C1)C(C(=O)OC(=O)[C@H](CS)N)(O)O,FYAHNZOTBNDHTQ-QMMMGPOBSA-N,1,-0.4,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
53851392,Ethyl 4-hydroxy-3-methoxy cinnamic acid,222.24,C12H14O4,"InChI=1S/C12H14O4/c1-3-9(12(14)15)6-8-4-5-10(13)11(7-8)16-2/h4-7,13H,3H2,1-2H3,(H,14,15)",CCC(=CC1=CC(=C(C=C1)O)OC)C(=O)O,GQBVUGXINLMDTO-UHFFFAOYSA-N,2,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53856372,5-Pyridin-3-yl-pent-4-en-3-ol,163.22,C10H13NO,"InChI=1S/C10H13NO/c1-2-10(12)6-5-9-4-3-7-11-8-9/h3-8,10,12H,2H2,1H3",CCC(C=CC1=CN=CC=C1)O,GTKFPSKFOOXCRI-UHFFFAOYSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53859791,N-Acetyl-1-methyl-L-histidine,211.22,C9H13N3O3,"InChI=1S/C9H13N3O3/c1-6(13)11-8(9(14)15)3-7-4-12(2)5-10-7/h4-5,8H,3H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1",CC(=O)N[C@@H](CC1=CN(C=N1)C)C(=O)O,GVRCKHXHWSYDEF-QMMMGPOBSA-N,4,-0.7,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
53867497,Iodoamphetamine,261.1,C9H12IN,"InChI=1S/C9H12IN/c1-8(11-10)7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3",CC(CC1=CC=CC=C1)NI,HATVWQUAXNOKEY-UHFFFAOYSA-N,2,2.6,29,29,NA,17,1,4,3,11,1863,1863,NA,1092,64,257,193,707,7,94
53874574,Cysteinyldopamine,256.32,C11H16N2O3S,"InChI=1S/C11H16N2O3S/c12-8(6-17)11(16)13-4-3-7-1-2-9(14)10(15)5-7/h1-2,5,8,14-15,17H,3-4,6,12H2,(H,13,16)/t8-/m0/s1",C1=CC(=C(C=C1CCNC(=O)[C@H](CS)N)O)O,HFMKPIJOESOYOE-QMMMGPOBSA-N,2,0.2,NA,NA,NA,12,NA,5,2,NA,NA,NA,NA,974,NA,406,162,NA,3,19
53880454,Hydroxyphenyl benzimidazole,210.23,C13H10N2O,"InChI=1S/C13H10N2O/c16-11-8-4-7-10-12(11)15-13(14-10)9-5-2-1-3-6-9/h1-8,16H,(H,14,15)",C1=CC=C(C=C1)C2=NC3=C(N2)C=CC=C3O,HJJXCBIOYBUVBH-UHFFFAOYSA-N,2,2.9,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
53887853,(2S)-2-(Deuteriomethylamino)butanedioic acid,148.14,C5H9NO4,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m0/s1/i1D",[2H]CN[C@@H](CC(=O)O)C(=O)O,HOKKHZGPKSLGJE-VSAZXCMBSA-N,2,-3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53889093,Diphosphoribose,310.09,C5H12O11P2,"InChI=1S/C5H12O11P2/c6-1-3(8)5(9)4(2-7)15-18(13,14)16-17(10,11)12/h2-6,8-9H,1H2,(H,13,14)(H2,10,11,12)/t3-,4+,5-/m1/s1",C([C@H]([C@H]([C@H](C=O)OP(=O)(O)OP(=O)(O)O)O)O)O,HPFJVSILDZWSEE-MROZADKFSA-N,2,-5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
53894146,N-Acetylleucylnorleucinal,270.37,C14H26N2O3,"InChI=1S/C14H26N2O3/c1-5-6-7-12(9-17)16-14(19)13(8-10(2)3)15-11(4)18/h9-10,12-13H,5-8H2,1-4H3,(H,15,18)(H,16,19)/t12-,13-/m0/s1",CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)C,HSNXCLHYFKKLBE-STQMWFEESA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53895224,(S)-(1-Allylpyrrolidin-2-yl)methanamine,140.23,C8H16N2,"InChI=1S/C8H16N2/c1-2-5-10-6-3-4-8(10)7-9/h2,8H,1,3-7,9H2/t8-/m0/s1",C=CCN1CCC[C@H]1CN,HTGKTSVPJJNEMQ-QMMMGPOBSA-N,2,0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53912592,N-Methyl-5-(pyridin-3-yl)pent-4-en-2-amine,176.26,C11H16N2,"InChI=1S/C11H16N2/c1-10(12-2)5-3-6-11-7-4-8-13-9-11/h3-4,6-10,12H,5H2,1-2H3",CC(CC=CC1=CN=CC=C1)NC,IEVJOUFGBRDCNE-UHFFFAOYSA-N,3,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
53915061,[3-Carboxy-2-(3-hydroxy-3-methylbutanoyl)oxypropyl]-trimethylazanium,262.32,C12H24NO5,"InChI=1S/C12H23NO5/c1-12(2,17)7-11(16)18-9(6-10(14)15)8-13(3,4)5/h9,17H,6-8H2,1-5H3/p+1",CC(C)(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O,IGLHHSKNBDXCEY-UHFFFAOYSA-O,2,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
53930639,SB 202026; Skb 202026,193.25,C10H15N3O,"InChI=1S/C10H15N3O/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13/h8-9H,2-5,7H2,1H3",CON=C(C#N)C1CN2CCC1CC2,IQWCBYSUUOFOMF-UHFFFAOYSA-N,4,1,4,NA,NA,NA,NA,NA,NA,NA,350,NA,NA,NA,NA,NA,NA,NA,1,4
53932014,n-Methyl-n'-nitro-n-nitrosoguanine,239.15,C6H5N7O4,"InChI=1S/C6H5N7O4/c1-11(10-15)6-9-4-3(7-2-8-4)5(14)12(6)13(16)17/h2H,1H3,(H,7,8)",CN(C1=NC2=C(C(=O)N1[N+](=O)[O-])NC=N2)N=O,IRTNBRZQXRDXSN-UHFFFAOYSA-N,2,-0.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
53957771,Cardenolide,342.5,C23H34O2,"InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h13,16-20H,3-12,14H2,1-2H3/t16?,17-,18+,19+,20-,22-,23+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C,JIUWTCXNUNHEGP-GJHPUSIBSA-N,5,6.7,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
53962883,Ala-Asn-Asn-Pro,414.41,C16H26N6O7,"InChI=1S/C16H26N6O7/c1-7(17)13(25)20-8(5-11(18)23)14(26)21-9(6-12(19)24)15(27)22-4-2-3-10(22)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,23)(H2,19,24)(H,20,25)(H,21,26)(H,28,29)/t7-,8-,9-,10-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1CCC[C@H]1C(=O)O)N,JMCUQXTXLJEQSY-XKNYDFJKSA-N,4,-8.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
53962907,Fluoro-L-dopa,215.18,C9H10FNO4,"InChI=1S/C9H10FNO4/c10-11-6(9(14)15)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,11-13H,3H2,(H,14,15)/t6-/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)NF)O)O,JMDCRDOIPYCSCH-LURJTMIESA-N,2,-2.2,NA,1,NA,5,1,2,1,NA,NA,85,NA,423,85,169,85,NA,5,10
53971609,"4-[4-(6-Methoxy-1,3-benzoxazol-2-yl)phenyl]-1,2,4-triazole-3,5-dione",322.27,C16H10N4O4,"InChI=1S/C16H10N4O4/c1-23-11-6-7-12-13(8-11)24-14(17-12)9-2-4-10(5-3-9)20-15(21)18-19-16(20)22/h2-8H,1H3",COC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)N4C(=O)N=NC4=O,JSACPXBJRYHNHN-UHFFFAOYSA-N,2,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
53972225,Arg-Asn,288.3,C10H20N6O4,"InChI=1S/C10H20N6O4/c11-5(2-1-3-15-10(13)14)8(18)16-6(9(19)20)4-7(12)17/h5-6H,1-4,11H2,(H2,12,17)(H,16,18)(H,19,20)(H4,13,14,15)/t5-,6-/m0/s1",C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N)CN=C(N)N,JSLGXODUIAFWCF-WDSKDSINSA-N,5,-6,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
53984300,CID 53984300,56.88,C2H6BO,InChI=1S/C2H6BO/c1-3-4-2/h1-2H3,[B](C)OC,PSYPCAORQLYZKC-UHFFFAOYSA-N,2,NULL,1,3,NA,NA,NA,NA,NA,NA,83,249,NA,NA,NA,NA,NA,NA,2,4
53990350,2-(Phenylethynyl)-3-methylpyridine,193.24,C14H11N,"InChI=1S/C14H11N/c1-12-6-5-11-15-14(12)10-9-13-7-3-2-4-8-13/h2-8,11H,1H3",CC1=C(N=CC=C1)C#CC2=CC=CC=C2,KEKSJWYNZNCANZ-UHFFFAOYSA-N,6,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
53996225,Isatin sulfonamide,226.21,C8H6N2O4S,"InChI=1S/C8H6N2O4S/c9-15(13,14)10-6-4-2-1-3-5(6)7(11)8(10)12/h1-4H,(H2,9,13,14)",C1=CC=C2C(=C1)C(=O)C(=O)N2S(=O)(=O)N,KIHNTPDWZLWMNO-UHFFFAOYSA-N,2,0,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
53996943,"Cholesta-4,6-diene-3beta-ol",384.6,C27H44O,"InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,21-25,28H,6-8,11-16H2,1-5H3/t19-,21?,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(CC[C@]34C)O)C,KIULDMFHZZHYKZ-FNOPAARDSA-N,5,8.4,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
53997770,7-Hydroperoxycholesterol,418.7,C27H46O3,"InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C,KJIGLXGIVLBXCF-UOQFGJKXSA-N,5,7.5,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
53999567,5'-Fluorouridine,262.19,C9H11FN2O6,"InChI=1S/C9H11FN2O6/c10-7(16)6-4(14)5(15)8(18-6)12-2-1-3(13)11-9(12)17/h1-2,4-8,14-16H,(H,11,13,17)/t4-,5+,6-,7?,8+/m0/s1",C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C(O)F)O)O,KKNZTYPXOORYRY-RCYBNZJXSA-N,2,-1.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,260,NA,NA,1,3
54004237,"Pyrrolo[3,4-d]pyridazinone",133.11,C6H3N3O,InChI=1S/C6H3N3O/c10-6-5-3-7-1-4(5)2-8-9-6/h1-3H,C1=C2C=NC=C2C(=O)N=N1,KNSGUARWFVOEEB-UHFFFAOYSA-N,4,-0.4,2,NA,NA,NA,NA,1,NA,NA,173,NA,NA,NA,NA,87,NA,NA,2,3
54010337,"7-(2-Aminoethyl)-2H-1,4-benzothiazine-5-ol",208.28,C10H12N2OS,"InChI=1S/C10H12N2OS/c11-2-1-7-5-8(13)10-9(6-7)14-4-3-12-10/h3,5-6,13H,1-2,4,11H2",C1C=NC2=C(C=C(C=C2S1)CCN)O,KRWWLRFFSSLPFW-UHFFFAOYSA-N,3,0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
54014222,"3-Methyl-1,2-oxazol-4-ol",99.09,C4H5NO2,"InChI=1S/C4H5NO2/c1-3-4(6)2-7-5-3/h2,6H,1H3",CC1=NOC=C1O,KUMOAOQYJJANKL-UHFFFAOYSA-N,3,0.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
54017670,Amino ethaneperoxoate,91.07,C2H5NO3,"InChI=1S/C2H5NO3/c1-2(4)5-6-3/h3H2,1H3",CC(=O)OON,KWSHMDZHKZCGDV-UHFFFAOYSA-N,2,-0.6,NA,NA,NA,3,NA,5,NA,NA,NA,NA,NA,234,NA,390,NA,NA,2,8
54026825,Glucoseamine,195.17,C6H13NO6,"InChI=1S/C6H13NO6/c7-6(12)5(11)4(10)3(9)2(1-8)13-6/h2-5,8-12H,1,7H2/t2-,3-,4+,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)(N)O)O)O)O)O,LCTORNIWLGOBPB-GASJEMHNSA-N,2,-3.6,1,NA,2,1,NA,1,NA,NA,88,NA,175,88,NA,88,NA,NA,4,5
54027404,Ser-Thr,206.2,C7H14N2O5,"InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4+,5+/m1/s1",C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CO)N)O,LDEBVRIURYMKQS-WISUUJSJSA-N,5,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
54038860,3-Phosphonopropyl-piperazine-2-carboxylic acid,252.2,C8H17N2O5P,"InChI=1S/C8H17N2O5P/c11-8(12)7-6-9-2-4-10(7)3-1-5-16(13,14)15/h7,9H,1-6H2,(H,11,12)(H2,13,14,15)",C1CN(C(CN1)C(=O)O)CCCP(=O)(O)O,LKXGSRYJMZWAEC-UHFFFAOYSA-N,2,-6.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
54052776,"1,1-Dicyano-[2-(6-dimethylamino)naphthalen-2-yl]propene",261.32,C17H15N3,"InChI=1S/C17H15N3/c1-12(14(10-18)11-19)15-9-8-13-6-4-5-7-16(13)17(15)20(2)3/h4-9H,1-3H3",CC(=C(C#N)C#N)C1=C(C2=CC=CC=C2C=C1)N(C)C,LUCDXIDVIQZGOG-UHFFFAOYSA-N,2,4,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
54057918,Trihydroxystilbene,228.24,C14H12O3,"InChI=1S/C14H12O3/c15-12-9-8-11(13(16)14(12)17)7-6-10-4-2-1-3-5-10/h1-9,15-17H",C1=CC=C(C=C1)C=CC2=C(C(=C(C=C2)O)O)O,LXOPCHVYWBGPND-UHFFFAOYSA-N,2,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
54093434,N'-(2-Hydroxy-3-piperidin-1-ylpropoxy)pyridine-3-carboximidamide,278.35,C14H22N4O2,"InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)",C1CCN(CC1)CC(CON=C(C2=CN=CC=C2)N)O,MVLOQULXIYSERZ-UHFFFAOYSA-N,2,0.6,1,NA,1,1,NA,2,NA,NA,75,NA,75,75,NA,149,NA,NA,4,5
54104593,Tetraacetyl-beta-d-glucose,348.3,C14H20O10,"InChI=1S/C14H20O10/c1-6(16)11(20)10(5-15)24-14(23,9(4)19)13(22,8(3)18)12(11,21)7(2)17/h10,15,20-23H,5H2,1-4H3/t10-,11-,12+,13-,14-/m1/s1",CC(=O)[C@]1([C@H](O[C@@]([C@]([C@@]1(C(=O)C)O)(C(=O)C)O)(C(=O)C)O)CO)O,NCVWKOWDCKUIPP-RKQHYHRCSA-N,2,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54109476,Benzyl N-[3-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butan-2-yl]carbamate,382.5,C22H26N2O4,"InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20?/m0/s1",CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2,NGBKFLTYGSREKK-XJDOXCRVSA-N,4,2.7,10,NA,NA,4,NA,19,1,NA,668,NA,NA,267,NA,1268,67,NA,4,34
54135459,"1,6,10-Dodecatrien-3-ol",180.29,C12H20O,"InChI=1S/C12H20O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3",CC=CCCC=CCCC(C=C)O,NXJIRNVLVAPDED-UHFFFAOYSA-N,2,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
54146648,"5-Androsten-3beta-,7alpha,17beta-triol",306.4,C19H30O3,"InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15?,16-,17-,18-,19-/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C(C=C4[C@@]3(CC[C@@H](C4)O)C)O,OEVZKEVBDIDVOI-DYAQEOPHSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54149081,"N-(4-Chloro-2-methylphenyl)-1,3-thiazol-2-amine",224.71,C10H9ClN2S,"InChI=1S/C10H9ClN2S/c1-7-6-8(11)2-3-9(7)13-10-12-4-5-14-10/h2-6H,1H3,(H,12,13)",CC1=C(C=CC(=C1)Cl)NC2=NC=CS2,OGLSOKFCCKIUJI-UHFFFAOYSA-N,1,3.8,2,NA,NA,NA,NA,2,NA,NA,142,NA,NA,NA,NA,142,NA,NA,2,4
54152094,p-Nitrophenyl xyloside,271.22,C11H13NO7,"InChI=1S/C11H13NO7/c13-8-5-19-11(16,10(15)9(8)14)6-1-3-7(4-2-6)12(17)18/h1-4,8-10,13-16H,5H2/t8-,9+,10-,11?/m1/s1",C1[C@H]([C@@H]([C@H](C(O1)(C2=CC=C(C=C2)[N+](=O)[O-])O)O)O)O,OILKRBKDZVMXSQ-GZBOUJLJSA-N,2,-1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
54153419,Tetrahydrobenzisoxazole,123.15,C7H9NO,"InChI=1S/C7H9NO/c1-2-4-7-6(3-1)5-8-9-7/h1-2,4,6,8H,3,5H2",C1C=CC=C2C1CNO2,OJINISLICGANNQ-UHFFFAOYSA-N,2,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
54161041,"2,4-Bis(p-hydroxyphenyl)-2-butenal",254.28,C16H14O3,"InChI=1S/C16H14O3/c17-11-14(13-5-9-16(19)10-6-13)4-1-12-2-7-15(18)8-3-12/h2-11,18-19H,1H2",C1=CC(=CC=C1CC=C(C=O)C2=CC=C(C=C2)O)O,OOKNIWVQUYEHRG-UHFFFAOYSA-N,4,3,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
54167661,"2,6-Dimethyl-4-(2-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid dimethyl ester",346.3,C17H18N2O6,"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3",CC1=NC(=C(C(C1C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC)C,OSUCQKNXQBPLDG-UHFFFAOYSA-N,4,1.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,1,1
54190990,Dihydroxyphenylpyruvic acid,196.16,C9H8O5,"InChI=1S/C9H8O5/c10-7(8(11)12)9(13,14)6-4-2-1-3-5-6/h1-5,13-14H,(H,11,12)",C1=CC=C(C=C1)C(C(=O)C(=O)O)(O)O,PIMRQHMOUHWMDK-UHFFFAOYSA-N,2,-0.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
54194814,"[2-[(6S,8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19?,21+,22-,23-,24-/m0/s1",C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(CC([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,PLBHSZGDDKCEHR-XFLFHXBZSA-N,7,2.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,1,4
54199514,5-Cysteinyl-dopamine,256.32,C11H16N2O3S,"InChI=1S/C11H16N2O3S/c12-2-1-6-3-7(10(15)8(13)5-17)11(16)9(14)4-6/h3-4,8,14,16-17H,1-2,5,12-13H2/t8-/m0/s1",C1=C(C=C(C(=C1C(=O)[C@H](CS)N)O)O)CCN,POFOFQUVBHULOW-QMMMGPOBSA-N,2,0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
54203650,n-(2-Chloroethyl)-n-ethyl-bromo-benzylamine,276.6,C11H15BrClN,"InChI=1S/C11H15BrClN/c1-2-14(9-8-13)11(12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3",CCN(CCCl)C(C1=CC=CC=C1)Br,PQZNTSGNROKNBK-UHFFFAOYSA-N,1,3.6,6,NA,NA,NA,NA,3,NA,NA,525,NA,NA,NA,NA,263,NA,NA,2,9
54205784,"Hexa-1,3,5-trienylbenzene",156.22,C12H12,"InChI=1S/C12H12/c1-2-3-4-6-9-12-10-7-5-8-11-12/h2-11H,1H2",C=CC=CC=CC1=CC=CC=C1,PSJMEAWITNYZAF-UHFFFAOYSA-N,2,4,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
54210200,AR-C118925XX,537.6,C28H23N7O3S,"InChI=1S/C28H23N7O3S/c1-15-3-8-20-17(11-15)5-6-18-12-16(2)4-9-21(18)24(20)22-14-35(28(37)30-26(22)39)13-19-7-10-23(38-19)25(36)29-27-31-33-34-32-27/h3-12,14,24H,13H2,1-2H3,(H,30,37,39)(H2,29,31,32,33,34,36)",CC1=CC2=C(C=C1)C(C3=C(C=C2)C=C(C=C3)C)C4=CN(C(=O)NC4=S)CC5=CC=C(O5)C(=O)NC6=NNN=N6,PVKNPGQAFNALOI-UHFFFAOYSA-N,8,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
54212626,[3-Carboxy-2-(3-hydroxyoctadecanoyloxy)propyl]-trimethylazanium,444.7,C25H50NO5,"InChI=1S/C25H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)19-25(30)31-23(20-24(28)29)21-26(2,3)4/h22-23,27H,5-21H2,1-4H3/p+1",CCCCCCCCCCCCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O,PWZJXSPDNGIODC-UHFFFAOYSA-O,2,6.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
54229698,Stilbenediol,212.24,C14H12O2,"InChI=1S/C14H12O2/c15-13-8-4-7-12(14(13)16)10-9-11-5-2-1-3-6-11/h1-10,15-16H",C1=CC=C(C=C1)C=CC2=C(C(=CC=C2)O)O,QIJGACRZQSWKNB-UHFFFAOYSA-N,2,3.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
54230212,Fluor-18-fluorodeoxyglucose,198.15,C6H11FO6,"InChI=1S/C6H11FO6/c7-6(12)5(11)4(10)3(9)2(1-8)13-6/h2-5,8-12H,1H2/t2-,3-,4+,5-,6?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H](C(O1)(O)F)O)O)O)O,QISMFQNPTWLXMQ-GASJEMHNSA-N,2,-2.3,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
54234533,2-(1H-Indol-2-yl)quinoline,244.29,C17H12N2,"InChI=1S/C17H12N2/c1-3-7-14-12(5-1)9-10-16(18-14)17-11-13-6-2-4-8-15(13)19-17/h1-11,19H",C1=CC=C2C(=C1)C=CC(=N2)C3=CC4=CC=CC=C4N3,QLPPJQFZENAKCJ-UHFFFAOYSA-N,3,4.7,2,1,NA,NA,NA,NA,NA,NA,173,87,NA,NA,NA,NA,NA,NA,2,3
54247635,Indolylthiourea,191.26,C9H9N3S,"InChI=1S/C9H9N3S/c10-9(13)12-8-5-6-3-1-2-4-7(6)11-8/h1-5,11H,(H3,10,12,13)",C1=CC=C2C(=C1)C=C(N2)NC(=S)N,QUKIOAZEKOWFPJ-UHFFFAOYSA-N,2,2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
54268126,2-(1-(6-[(2-(P-Toluolsulfonyloxy)ethyl)(methyl)amino]-2-naphthyl)ethylidene)malonitrile,445.5,C25H23N3O3S,"InChI=1S/C25H23N3O3S/c1-18-4-10-25(11-5-18)32(29,30)31-13-12-28(3)24-9-8-21-14-20(6-7-22(21)15-24)19(2)23(16-26)17-27/h4-11,14-15H,12-13H2,1-3H3",CC1=CC=C(C=C1)S(=O)(=O)OCCN(C)C2=CC3=C(C=C2)C=C(C=C3)C(=C(C#N)C#N)C,RIFDQCDPALCGDH-UHFFFAOYSA-N,2,5.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
54270644,Gly-Trp-Met,392.5,C18H24N4O4S,"InChI=1S/C18H24N4O4S/c1-27-7-6-14(18(25)26)22-17(24)15(21-16(23)9-19)8-11-10-20-13-5-3-2-4-12(11)13/h2-5,10,14-15,20H,6-9,19H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t14-,15-/m0/s1",CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)CN,RJVZMGQMJOQIAX-GJZGRUSLSA-N,3,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
54273075,4-Hydroxynon-2-enoic acid,172.22,C9H16O3,"InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)",CCCCCC(C=CC(=O)O)O,RLNIWODKAMVILO-UHFFFAOYSA-N,3,1.7,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
54274969,1-((1R)-2-Endo-Hydroxy-3-endo-bornyl)-3-(p-tolylsulfonyl)urea,366.5,C18H26N2O4S,"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13?,14?,15?,18-/m0/s1",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2C3CC[C@@](C2O)(C3(C)C)C,RMTYNAPTNBJHQI-VLVBFLKRSA-N,5,3.2,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
54276525,Isopropyl-iodoamphetamine,303.18,C12H18IN,"InChI=1S/C12H18IN/c1-10(2)14(13)11(3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3",CC(C)N(C(C)CC1=CC=CC=C1)I,RNUJGIUBOUVNCY-UHFFFAOYSA-N,2,3.8,1,1,1,1,NA,1,2,NA,85,85,85,85,NA,85,169,NA,6,7
54319502,"17,18-Dihydroxy-eicosatetraenoic acid",336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5,7,9,11,13,15,17-19,21-22H,2,4,6,8,10,12,14,16H2,1H3,(H,23,24)",CCC(C(CCCCCCCC=CC=CC=CC=CC(=O)O)O)O,SQPXYPGECWUPNI-UHFFFAOYSA-N,2,5,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
54323514,Dihydroxyphenyl-alanine,197.19,C9H11NO4,"InChI=1S/C9H11NO4/c1-9(13,8(11)12)10(14)7-5-3-2-4-6-7/h2-6,13-14H,1H3,(H,11,12)/t9-/m1/s1",C[C@@](C(=O)O)(N(C1=CC=CC=C1)O)O,STHNIIAZDPMUHA-SECBINFHSA-N,2,0.8,NA,NA,NA,4,NA,2,1,NA,NA,NA,NA,339,NA,169,85,NA,3,7
54327377,"2,3,4,9-Tetrahydro-1-(tribromomethyl)-1H-pyrido[3,4-b]indole",422.94,C12H11Br3N2,"InChI=1S/C12H11Br3N2/c13-12(14,15)11-10-8(5-6-16-11)7-3-1-2-4-9(7)17-10/h1-4,11,16-17H,5-6H2",C1CNC(C2=C1C3=CC=CC=C3N2)C(Br)(Br)Br,SVXCYMTXKZKOES-UHFFFAOYSA-N,2,3.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
54327784,Glucosylxanthone,358.3,C19H18O7,"InChI=1S/C19H18O7/c20-8-13-16(22)17(23)18(24)19(26-13)10-5-3-7-12-14(10)15(21)9-4-1-2-6-11(9)25-12/h1-7,13,16-20,22-24H,8H2/t13-,16-,17+,18-,19?/m1/s1",C1=CC=C2C(=C1)C(=O)C3=C(C=CC=C3O2)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,SWEJRXVESDZGAK-AUSUGGJXSA-N,2,0.5,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,NA,NA,2,2
54334127,Cysteinyl-catechol,213.26,C9H11NO3S,"InChI=1S/C9H11NO3S/c10-6(4-14)8(12)5-2-1-3-7(11)9(5)13/h1-3,6,11,13-14H,4,10H2/t6-/m0/s1",C1=CC(=C(C(=C1)O)O)C(=O)[C@H](CS)N,TUGHAZXLHDOXFU-LURJTMIESA-N,2,0.9,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,1,2
54344256,"Benzeneacetic acid, alpha-ethenyl-alpha-hydroxy-",178.18,C10H10O3,"InChI=1S/C10H10O3/c1-2-10(13,9(11)12)8-6-4-3-5-7-8/h2-7,13H,1H2,(H,11,12)",C=CC(C1=CC=CC=C1)(C(=O)O)O,UBDWCJDDCTZFEB-UHFFFAOYSA-N,2,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
54370067,alpha-Amino-3-hydroxy-5-methylisoxazolepropionic acid,188.18,C7H12N2O4,"InChI=1S/C7H12N2O4/c1-4-2-7(12,9-13-4)3-5(8)6(10)11/h2,5,9,12H,3,8H2,1H3,(H,10,11)",CC1=CC(NO1)(CC(C(=O)O)N)O,USNYHYIHBMWMND-UHFFFAOYSA-N,2,-2.9,NA,NA,1,1,NA,1,NA,NA,NA,NA,77,77,NA,77,NA,NA,3,3
54378453,"3(2H)-Benzofuranone, 2-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-",318.23,C15H10O8,"InChI=1S/C15H10O8/c16-7-4-10(19)12-11(5-7)23-15(22,14(12)21)13(20)6-1-2-8(17)9(18)3-6/h1-5,16-19,22H",C1=CC(=C(C=C1C(=O)C2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O,UYFQPTAFLCOYSM-UHFFFAOYSA-N,3,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
54395199,Styrylpyrone,198.22,C13H10O2,InChI=1S/C13H10O2/c14-13-12(7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-10H,C1=CC=C(C=C1)C=CC2=CC=COC2=O,VJLLDPFYQAJLKH-UHFFFAOYSA-N,2,3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,1,1
54413601,Indolocarbazole,254.3,C18H10N2,InChI=1S/C18H10N2/c1-3-7-14-11(5-1)12-9-10-16-17(18(12)20-14)13-6-2-4-8-15(13)19-16/h1-10H,C1=CC=C2C(=C1)C3=C4C(=C5C=CC=CC5=N4)C=CC3=N2,VVVPGLRKXQSQSZ-UHFFFAOYSA-N,2,3.9,2,NA,NA,1,NA,8,NA,NA,136,NA,NA,68,NA,543,NA,NA,3,11
54424630,Aminohydroxyphenylethylamine,152.19,C8H12N2O,"InChI=1S/C8H12N2O/c9-10(11)7-6-8-4-2-1-3-5-8/h1-5,11H,6-7,9H2",C1=CC=C(C=C1)CCN(N)O,WDFFFZUGCIUXKZ-UHFFFAOYSA-N,2,1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
54445132,"5-Hydroxy-7-(2-aminoethyl)-2H-1,4-benzothiazine-3-carboxylic acid",252.29,C11H12N2O3S,"InChI=1S/C11H12N2O3S/c12-2-1-6-3-8(14)10-9(4-6)17-5-7(13-10)11(15)16/h3-4,14H,1-2,5,12H2,(H,15,16)",C1C(=NC2=C(C=C(C=C2S1)CCN)O)C(=O)O,WQYOTANUJHVJQB-UHFFFAOYSA-N,1,-1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
54454091,Trimethoxy-chalcone,298.3,C18H18O4,"InChI=1S/C18H18O4/c1-20-16-12-10-14(17(21-2)18(16)22-3)9-11-15(19)13-7-5-4-6-8-13/h4-12H,1-3H3",COC1=C(C(=C(C=C1)C=CC(=O)C2=CC=CC=C2)OC)OC,WWYKTTKHXLXWAU-UHFFFAOYSA-N,2,3.6,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
54454766,Carbobenzoxy-l-isoleucyl-gamma-t-butyl-l-glutamyl-l-alanyl-l-leucinal,618.8,C32H50N4O8,"InChI=1S/C32H50N4O8/c1-9-20(4)26(36-31(43)44-18-22-13-11-10-12-14-22)29(40)35-25(16-24(30(41)42)32(6,7)8)28(39)33-21(5)27(38)34-23(17-37)15-19(2)3/h10-14,17,19-21,23-26H,9,15-16,18H2,1-8H3,(H,33,39)(H,34,38)(H,35,40)(H,36,43)(H,41,42)/t20-,21-,23-,24?,25-,26-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C(=O)O)C(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C=O)NC(=O)OCC1=CC=CC=C1,WXKIMKVDAGLLKH-DMSVGWIRSA-N,2,4.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
54468129,Anthroyl stearate,488.7,C33H44O3,"InChI=1S/C33H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-32(34)36-33(35)30-23-19-22-29-25-27-20-17-18-21-28(27)26-31(29)30/h17-23,25-26H,2-16,24H2,1H3",CCCCCCCCCCCCCCCCCC(=O)OC(=O)C1=CC=CC2=CC3=CC=CC=C3C=C21,XGKGHYJYGCTGKQ-UHFFFAOYSA-N,2,12.5,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,1,2
54471663,Trihydroxybenzylhydrazine,170.17,C7H10N2O3,"InChI=1S/C7H10N2O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,10-12H,6H2",C1=CC=C(C=C1)CN(N(O)O)O,XIUAXXLTCSHVAT-UHFFFAOYSA-N,2,0.5,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,279,NA,93,NA,NA,2,4
54488758,"[(10R,13R,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate",428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23?,24?,25-,26?,27?,28+,29-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-KKLJBGHBSA-N,5,9.1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
54499400,Biotin-d,245.32,C10H16N2O3S,"InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1/i4D/t4?,6-,7-,9-",[2H]C(CCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)C(=O)O,YBJHBAHKTGYVGT-XAZCLTNZSA-N,2,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
54503479,Fluoroprobe,324.4,C23H20N2,"InChI=1S/C23H20N2/c24-17-20-11-10-19(22-8-4-5-9-23(20)22)16-18-12-14-25(15-13-18)21-6-2-1-3-7-21/h1-11,16H,12-15H2",C1CN(CCC1=CC2=CC=C(C3=CC=CC=C23)C#N)C4=CC=CC=C4,YEBNQUQCOVQUKH-UHFFFAOYSA-N,2,5.3,3,1,NA,1,NA,1,NA,NA,215,72,NA,72,NA,72,NA,NA,4,6
54504472,Cyanophenylalanine,190.2,C10H10N2O2,"InChI=1S/C10H10N2O2/c11-7-12-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,9,12H,6H2,(H,13,14)/t9-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)O)NC#N,YESKNMSFHFWRFK-VIFPVBQESA-N,2,2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
54511190,Amino methylene triazole,96.09,C3H4N4,"InChI=1S/C3H4N4/c1-2-3(4)6-7-5-2/h1H2,(H2,4,5,6)",C=C1C(=NN=N1)N,YJFUXGTVSCZIBW-UHFFFAOYSA-N,2,0.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
54531465,Ala-Arg-Phe,392.5,C18H28N6O4,"InChI=1S/C18H28N6O4/c1-11(19)15(25)23-13(8-5-9-22-18(20)21)16(26)24-14(17(27)28)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,25)(H,24,26)(H,27,28)(H4,20,21,22)/t11-,13-,14-/m0/s1",C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N,YWWATNIVMOCSAV-UBHSHLNASA-N,4,-4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54532603,"3,4-Dihydroxyphenylmandelic acid",260.24,C14H12O5,"InChI=1S/C14H12O5/c15-11-7-6-10(8-12(11)16)14(19,13(17)18)9-4-2-1-3-5-9/h1-8,15-16,19H,(H,17,18)",C1=CC=C(C=C1)C(C2=CC(=C(C=C2)O)O)(C(=O)O)O,YXOIWVRPXWFECR-UHFFFAOYSA-N,2,1.6,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,93,NA,93,93,NA,3,3
54541195,"2-Nonene-1,4-diol",158.24,C9H18O2,"InChI=1S/C9H18O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7,9-11H,2-4,6,8H2,1H3",CCCCCC(C=CCO)O,ZDHRSPRSUBAAIO-UHFFFAOYSA-N,5,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
54545763,"Cysteinyl-3,4-dihydroxyphenylacetic acid",271.29,C11H13NO5S,"InChI=1S/C11H13NO5S/c12-6(4-18)10(15)9(11(16)17)5-1-2-7(13)8(14)3-5/h1-3,6,9,13-14,18H,4,12H2,(H,16,17)/t6-,9?/m0/s1",C1=CC(=C(C=C1C(C(=O)[C@H](CS)N)C(=O)O)O)O,ZGKPOLLDMIANIK-AADKRJSRSA-N,1,-2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
54548891,"2-Propenamide, 3-(3,4-dihydroxyphenyl)-",179.17,C9H9NO3,"InChI=1S/C9H9NO3/c10-9(13)4-2-6-1-3-7(11)8(12)5-6/h1-5,11-12H,(H2,10,13)",C1=CC(=C(C=C1C=CC(=O)N)O)O,ZINBYEVHNDIYBV-UHFFFAOYSA-N,2,0.5,1,NA,NA,1,NA,1,NA,NA,88,NA,NA,88,NA,88,NA,NA,3,3
54552151,Ethylene dicysteinate,268.4,C8H16N2O4S2,"InChI=1S/C8H16N2O4S2/c9-5(3-15)7(11)13-1-2-14-8(12)6(10)4-16/h5-6,15-16H,1-4,9-10H2/t5-,6-/m0/s1",C(COC(=O)[C@H](CS)N)OC(=O)[C@H](CS)N,ZKQGPGQHFHJBIX-WDSKDSINSA-N,2,-1.2,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
54555042,Trifluoromethoxycarbonylcyanide phenylhydrazone,229.16,C9H6F3N3O,"InChI=1S/C9H6F3N3O/c10-9(11,12)16-8(6-13)15-14-7-4-2-1-3-5-7/h1-5,14H",C1=CC=C(C=C1)NN=C(C#N)OC(F)(F)F,ZMOOZQVYWNRWRB-UHFFFAOYSA-N,2,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
54565564,"3-Ethyl-2-[(E)-(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid",514.6,C18H18N4O6S4,"InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17+,20-18?",CCN1C2=C(C=C(C=C2)S(=O)(=O)O)SC1=N/N=C/3\\N(C4=C(S3)C=C(C=C4)S(=O)(=O)O)CC,ZTOJFFHGPLIVKC-KWNZBJHBSA-N,0,2.5,104,7,1,13,NA,89,2,NA,5345,360,51,668,NA,4574,103,NA,6,216
54572627,Diazomethyl ketone,110.07,C3H2N4O,InChI=1S/C3H2N4O/c4-6-1-3(8)2-7-5/h1-2H,C(=[N+]=[N-])C(=O)C=[N+]=[N-],ZYJSTSMEUKNCEV-UHFFFAOYSA-N,2,0.2,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
54577153,CID 54577153,489.9,C26H20ClN3O5,"InChI=1S/C26H20ClN3O5/c1-34-18-6-3-5-17(13-18)30-25(32)23-20(28-26(30)33)14-22(27)29(23)16-11-9-15(10-12-16)19-7-4-8-21(35-2)24(19)31/h3-14,31H,1-2H3,(H,28,33)",COC1=CC=CC(=C1)N2C(=O)C3=C(C=C(N3C4=CC=C(C=C4)C5=C(C(=CC=C5)OC)O)Cl)NC2=O,KURYSXLJGKKDHT-UHFFFAOYSA-N,4,5.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
54580503,4-Phenyl-1-(2-tritiooxycyclohexyl)piperidine,261.39,C17H25NO,"InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2/i19T",[3H]OC1CCCCC1N2CCC(CC2)C3=CC=CC=C3,YSSBJODGIYRAMI-SETVJMCQSA-N,4,3.2,6,2,NA,2,NA,2,NA,NA,502,167,NA,167,NA,167,NA,NA,4,12
54582513,[3H]-8-OH-Dpat,259.42,C16H25NO,"InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3/i1T3,2T3",[3H]C([3H])([3H])CCN(CCC([3H])([3H])[3H])C1CCC2=C(C1)C(=CC=C2)O,ASXGJMSKWNBENU-VQBNBCTGSA-N,5,4.1,3,NA,NA,NA,NA,NA,NA,NA,209,NA,NA,NA,NA,NA,NA,NA,1,3
54583376,Coreajaponins A,1035.2,C50H82O22,"InChI=1S/C50H82O22/c1-20(18-64-44-39(60)37(58)35(56)30(16-51)68-44)8-13-50(63)21(2)32-29(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)67-47-43(71-46-40(61)36(57)33(54)22(3)66-46)41(62)42(31(17-52)69-47)70-45-38(59)34(55)28(53)19-65-45/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38-,39-,40-,41+,42-,43-,44-,45+,46+,47-,48+,49+,50-/m1/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O,SVCOZYRNFNGOCW-SHFRDDTKSA-N,3,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54587249,"[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (Z)-2-methylbut-2-enoate",596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9-/t21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1",C/C=C(/C)\\C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]([C@]4([C@@H]3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-NCVPXDMDSA-N,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
54592379,"(1S,5R,6R,7S,9S,11R,12S,13S,14S)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol",319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4+,5-,6-,7+,9+,10+,11+/m1/s1",C([C@@]1([C@@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O,CFMYXEVWODSLAX-PVLZPDSLSA-N,10,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
54601825,Voacanginine,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24-,28+,31+,35-,37?,40-,43+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@H]\\7C([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-DFGFQBNESA-N,4,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
54601877,Domoate,311.33,C15H21NO6,"InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4+",CC(/C=C\\C=C(/C)\\C1CNC(C1CC(=O)O)C(=O)O)C(=O)O,VZFRNCSOCOPNDB-VOGDQUTBSA-N,5,-1.3,NA,NA,1,NA,NA,6,NA,NA,NA,NA,74,NA,NA,446,NA,NA,2,7
54603520,"2,8,10,12,14,16,18,20,22,24,26,30-Dotriacontatridecaene, 2,6,10,14,19,23,27,31-octamethyl-, (all-E)-",536.9,C40H56,"InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22-,37-27-,38-28-,39-29-,40-30-",CC(=CCC/C(=C\\C=C\\C(=C/C=C/C(=C\\C=C\\C=C(/C=C/C=C(\\C=C\\C=C(/CCC=C(C)C)\\C)/C)\\C)/C)\\C)/C)C,OAIJSZIZWZSQBC-LWRKPGOESA-N,4,15.6,2,1,NA,NA,NA,1,NA,NA,157,79,NA,NA,NA,79,NA,NA,3,4
54603957,"beta-Carotene beta,beta-Carotene Carotene Solatene trans-beta-Carotene",536.9,C40H56,"InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25-,28-26+,31-17+,32-18-,33-21+,34-22-",CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C\\C2=C(CCCC2(C)C)C)\\C)/C,OENHQHLEOONYIE-QGWNBGMGSA-N,6,13.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
54604833,"(5Z)-5-[(3Ar,4R)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid",352.5,C20H32O5,"InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14?,16-,17-,18?,19?/m1/s1",CCCCCC(/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)/OC2CC1O)O,KAQKFAOMNZTLHT-GQUCWYFTSA-N,0,2.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
54604862,"[(2R,3R,5S,6S,8R,9R,10R,13S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22+,24-,25?,27+,28?,29+,30-,33+,34-,35+,36?,37-/m0/s1",CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-CBZNYASWSA-N,5,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
54608508,Torisel (TM),1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18?,38-26?/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,CBPNZQVSJQDFBE-VBSVFFBFSA-N,12,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
54608647,"(2R,3R,5R,6S,8R,9R,10S,13S,17R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13+,14-,15?,16+,17-,18?,19?,20+,21-,22-,23+,24?/m0/s1",CCN1C[C@@]2(CCC(C34[C@@H]1[C@H](C([C@H]23)OC)[C@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5C6O)OC)O)O)COC,XRARAKHBJHWUHW-UOTHLXQUSA-N,4,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
54608729,"3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-Amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium",1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H](C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-NWZIMGCQSA-O,0,-7.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
54613388,"4-(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxybutyl-triphenylphosphanium",490.6,C31H41NO2P,"InChI=1S/C31H41NO2P/c1-30(2)24-26(25-31(3,4)32(30)33)34-22-14-15-23-35(27-16-8-5-9-17-27,28-18-10-6-11-19-28)29-20-12-7-13-21-29/h5-13,16-21,26,33H,14-15,22-25H2,1-4H3/q+1",CC1(CC(CC(N1O)(C)C)OCCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C,FTWKBZBXUQVZDJ-UHFFFAOYSA-N,0,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
54636910,"N-[(4S,7S,8S)-8-Methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenylbenzamide",501.6,C30H35N3O4,"InChI=1S/C30H35N3O4/c1-20-17-31-21(2)19-37-27-15-14-25(16-26(27)30(35)33(3)18-28(20)36-4)32-29(34)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-16,20-21,28,31H,17-19H2,1-4H3,(H,32,34)/t20-,21-,28+/m0/s1",C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@H]1OC)C)C,XGMSCYLPQZMHLL-YHGPEZAFSA-N,2,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54670067,Ascorbic acid,176.12,C6H8O6,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1",C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O,CIWBSHSKHKDKBQ-JLAZNSOCSA-N,18,-1.6,418,157,33,294,2,507,71,3,14005,5260,1106,9850,67,16987,2379,101,8,1485
54671008,Raltegravir,444.4,C20H21FN6O5,"InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)",CC1=NN=C(O1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCC3=CC=C(C=C3)F,CZFFBEXEKNGXKS-UHFFFAOYSA-N,14,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,54,NA,NA,NA,NA,NA,NA,1,1
54671203,Doxycycline,444.4,C22H24N2O8,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1",C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,SGKRLCUYIXIAHR-AKNGSSGZSA-N,15,-0.7,68,18,15,53,NA,132,15,2,2727,722,601,2125,NA,5293,601,80,7,303
54674134,N-5-Benzothiazolyl-6-[(1-methylethyl)sulfonyl]-4-Quinolinamine,383.5,C19H17N3O2S2,"InChI=1S/C19H17N3O2S2/c1-12(2)26(23,24)14-4-5-16-15(10-14)17(7-8-20-16)22-13-3-6-19-18(9-13)21-11-25-19/h3-12H,1-2H3,(H,20,22)",CC(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1)NC3=CC4=C(C=C3)SC=N4,ZCDBTQNFAPKACC-UHFFFAOYSA-N,7,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
54675067,7-[4-(Diethylamino)butoxy]-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one,397.5,C23H27NO5,"InChI=1S/C23H27NO5/c1-3-24(4-2)11-5-6-12-28-18-13-20(26)22-21(14-18)29-15-19(23(22)27)16-7-9-17(25)10-8-16/h7-10,13-15,25-26H,3-6,11-12H2,1-2H3",CCN(CC)CCCCOC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O,QESLWZFHJYKHOG-UHFFFAOYSA-N,4,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
54675757,4-Hydroxy-6-methyl-2-pyrone,126.11,C6H6O3,"InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3",CC1=CC(=CC(=O)O1)O,NSYSSMYQPLSPOD-UHFFFAOYSA-N,11,0.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
54675768,Coumermycin a1,1110.1,C55H59N5O20,"InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1",CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CNC(=C5C)C(=O)NC6=C(C7=C(C(=C(C=C7)O[C@H]8[C@@H]([C@@H]([C@H](C(O8)(C)C)OC)OC(=O)C9=CC=C(N9)C)O)C)OC6=O)O)O)C)O,WTIJXIZOODAMJT-DHFGXMAYSA-N,8,4.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,144,NA,NA,1,2
54675769,Novobiocin,612.6,C31H36N2O11,"InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1",CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O,YJQPYGGHQPGBLI-KGSXXDOSSA-N,16,3.3,3,NA,NA,1,NA,8,NA,NA,169,NA,NA,56,NA,450,NA,NA,3,12
54675776,Tetracycline,444.4,C22H24N2O8,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1",C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,NWXMGUDVXFXRIG-WESIUVDSSA-N,16,-2,82,24,45,71,NA,174,6,2,3050,893,1674,2641,NA,6473,223,74,7,404
54675777,Chlortetracycline,478.9,C22H23ClN2O8,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1",C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O,DHPRQBPJLMKORJ-XRNKAMNCSA-N,14,-1.3,1,NA,NA,2,NA,2,NA,NA,54,NA,NA,102,NA,102,NA,NA,3,5
54675779,Oxytetracycline,460.4,C22H24N2O9,"InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1",C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O,OWFJMIVZYSDULZ-PXOLEDIWSA-N,17,-1.6,4,3,NA,4,NA,3,1,NA,196,147,NA,196,NA,147,49,NA,5,15
54675783,Minocycline,457.5,C23H27N3O7,"InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1",CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C,FFTVPQUHLQBXQZ-KVUCHLLUSA-N,15,-0.6,79,28,56,85,1,270,23,1,3521,1248,2496,3788,45,12033,1025,45,8,543
54675785,Methacycline,442.4,C22H22N2O8,"InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1",CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O,XIYOPDCBBDCGOE-IWVLMIASSA-N,13,0.3,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,68,NA,75,NA,NA,3,3
54676038,Dicumarol,336.3,C19H12O6,"InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2",C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O,DOBMPNYZJYQDGZ-UHFFFAOYSA-N,15,2.6,5,1,NA,8,NA,11,1,NA,280,56,NA,447,NA,615,56,NA,5,26
54676228,Piroxicam,331.3,C15H13N3O4S,"InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)",CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3,QYSPLQLAKJAUJT-UHFFFAOYSA-N,14,3.1,7,1,1,6,NA,10,2,NA,359,51,51,308,NA,513,103,NA,6,27
54676345,Chlorotetracycline,478.9,C22H23ClN2O8,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7?,8-,15-,21-,22-/m0/s1",C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O,DHPRQBPJLMKORJ-RQWFMOQPSA-N,8,-1.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
54676537,Acenocoumarol,353.3,C19H15NO6,"InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3",CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O,VABCILAOYCMVPS-UHFFFAOYSA-N,15,2.5,1,5,NA,NA,NA,1,NA,NA,57,283,NA,NA,NA,57,NA,NA,3,7
54676637,4-Epidoxycycline,444.4,C22H24N2O8,"InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15+,17-,22-/m0/s1",C[C@@H]1[C@H]2[C@@H]([C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,SGKRLCUYIXIAHR-NLJUDYQYSA-N,5,-0.7,2,NA,NA,1,NA,1,NA,NA,139,NA,NA,69,NA,69,NA,NA,3,4
54676860,"D-Erythro-Hex-2-enonic acid, gamma-lactone",176.12,C6H8O6,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2",C(C(C1C(=C(C(=O)O1)O)O)O)O,CIWBSHSKHKDKBQ-UHFFFAOYSA-N,8,-1.6,3,1,1,2,NA,4,NA,NA,200,67,67,133,NA,267,NA,NA,5,11
54676905,Lfm-a13,360,C11H8Br2N2O2,"InChI=1S/C11H8Br2N2O2/c1-6(16)8(5-14)11(17)15-10-4-7(12)2-3-9(10)13/h2-4,16H,1H3,(H,15,17)/b8-6-",C/C(=C(\\C#N)/C(=O)NC1=C(C=CC(=C1)Br)Br)/O,UVSVTDVJQAJIFG-VURMDHGXSA-N,9,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
54677470,Meloxicam,351.4,C14H13N3O4S2,"InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)",CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,ZRVUJXDFFKFLMG-UHFFFAOYSA-N,16,3,15,1,2,12,NA,18,1,NA,787,52,105,629,NA,944,52,NA,6,49
54677674,"4-Hydroxy-7-isopropyl-6-oxo-n-(3-(1-piperidinyl)propyl)-6,7-dihydrothieno(2,3-b)pyridine-5-carboxamide",377.5,C19H27N3O3S,"InChI=1S/C19H27N3O3S/c1-13(2)22-18(25)15(16(23)14-7-12-26-19(14)22)17(24)20-8-6-11-21-9-4-3-5-10-21/h7,12-13,23H,3-6,8-11H2,1-2H3,(H,20,24)",CC(C)N1C2=C(C=CS2)C(=C(C1=O)C(=O)NCCCN3CCCCC3)O,SCHKZZSVELPJKU-UHFFFAOYSA-N,8,3.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
54677946,Laquinimod,356.8,C19H17ClN2O3,"InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3",CCN(C1=CC=CC=C1)C(=O)C2=C(C3=C(C=CC=C3Cl)N(C2=O)C)O,GKWPCEFFIHSJOE-UHFFFAOYSA-N,12,3.7,2,NA,14,1,NA,23,NA,NA,134,NA,936,67,NA,1538,NA,NA,4,40
54677971,Tenoxicam,337.4,C13H11N3O4S2,"InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)",CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3,LZNWYQJJBLGYLT-UHFFFAOYSA-N,15,1.1,2,1,NA,3,NA,5,NA,NA,123,61,NA,184,NA,307,NA,NA,4,11
54678486,Warfarin,308.3,C19H16O4,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3",CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O,PJVWKTKQMONHTI-UHFFFAOYSA-N,16,2.7,96,133,3,25,NA,50,2,NA,3470,4808,108,904,NA,1807,72,NA,6,309
54678924,Incyclinide,371.3,C19H17NO7,"InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,25,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1",C1[C@@H]2CC3=C(C(=CC=C3)O)C(=C2C(=O)[C@]4([C@@H]1CC(=O)C(=C4O)C(=O)N)O)O,NBRQRXRBIHVLGI-OWXODZSWSA-N,9,1,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,135,NA,68,NA,NA,2,3
54679073,L-Ascorbic acid 2-phosphate,256.1,C6H9O9P,"InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/t2-,4+/m0/s1",C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)(O)O)O)O)O,MIJPAVRNWPDMOR-ZAFYKAAXSA-N,7,-2.9,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
54679224,Gimeracil,145.54,C5H4ClNO2,"InChI=1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)",C1=C(C(=CNC1=O)Cl)O,ZPLQIPFOCGIIHV-UHFFFAOYSA-N,12,-0.1,1,1,NA,1,NA,NA,NA,NA,61,61,NA,61,NA,NA,NA,NA,3,3
54680085,Bromadiolone,527.4,C30H23BrO4,"InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2",C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O,OWNRRUFOJXFKCU-UHFFFAOYSA-N,15,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
54680660,Ascorbyl palmitate,414.5,C22H38O7,"InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1",CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O,QAQJMLQRFWZOBN-LAUBAEHRSA-N,14,6.3,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
54680676,Brodifacoum,523.4,C31H23BrO3,"InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2",C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br,VEUZZDOCACZPRY-UHFFFAOYSA-N,16,7.6,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,1,1
54680692,Phenprocoumon,280.3,C18H16O3,"InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3",CCC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O,DQDAYGNAKTZFIW-UHFFFAOYSA-N,16,3.6,NA,1,NA,1,NA,NA,1,NA,NA,58,NA,58,NA,NA,58,NA,3,3
54680783,Citrinin,250.25,C13H14O5,"InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,14H,1-3H3,(H,16,17)/t5-,7-/m1/s1",C[C@@H]1[C@H](OC=C2C1=C(C(=C(C2=O)C(=O)O)O)C)C,CBGDIJWINPWWJW-IYSWYEEDSA-N,13,1.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
54682463,"(6Ar,11aS,11bR)-10-acetyl-11-hydroxy-7,7-dimethyl-2,6,6a,7,11a,11b-hexahydro-9H-pyrrolo[1',2':2,3]isoindolo[4,5,6-cd]indol-9-one",336.4,C20H20N2O3,"InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1",CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O,SZINUGQCTHLQAZ-DQYPLSBCSA-N,10,2.2,11,NA,NA,4,NA,8,1,1,645,NA,NA,234,NA,469,59,59,5,25
54682505,7-Chloro-4-hydroxy-3-(3-phenoxyphenyl)quinolin-2(1H)-one,363.8,C21H14ClNO3,"InChI=1S/C21H14ClNO3/c22-14-9-10-17-18(12-14)23-21(25)19(20(17)24)13-5-4-8-16(11-13)26-15-6-2-1-3-7-15/h1-12H,(H2,23,24,25)",C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=C(C4=C(C=C(C=C4)Cl)NC3=O)O,FLVRDMUHUXVRET-UHFFFAOYSA-N,11,4.5,NA,NA,NA,3,NA,1,2,NA,NA,NA,NA,223,NA,74,149,NA,3,6
54682566,Arzanol,402.4,C22H26O7,"InChI=1S/C22H26O7/c1-6-16-11(4)18(24)15(22(28)29-16)9-14-19(25)13(8-7-10(2)3)20(26)17(12(5)23)21(14)27/h7,24-27H,6,8-9H2,1-5H3",CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2O)CC=C(C)C)O)C(=O)C)O)O)C,ZOIAPLVBZQQHCG-UHFFFAOYSA-N,8,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
54682876,Tasquinimod,406.4,C20H17F3N2O4,"InChI=1S/C20H17F3N2O4/c1-24(12-9-7-11(8-10-12)20(21,22)23)18(27)16-17(26)15-13(25(2)19(16)28)5-4-6-14(15)29-3/h4-10,26H,1-3H3",CN1C2=C(C(=CC=C2)OC)C(=C(C1=O)C(=O)N(C)C3=CC=C(C=C3)C(F)(F)F)O,ONDYALNGTUAJDX-UHFFFAOYSA-N,11,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
54682930,4-Hydroxycoumarin,162.14,C9H6O3,"InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H",C1=CC=C2C(=C1)C(=CC(=O)O2)O,VXIXUWQIVKSKSA-UHFFFAOYSA-N,13,1.3,4,NA,NA,1,NA,NA,NA,NA,283,NA,NA,71,NA,NA,NA,NA,2,5
54682938,Rolitetracycline,527.6,C27H33N3O8,"InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,31-32,35,37-38H,4-5,9-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1",C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O,IKQRPFTXKQQLJF-IAHYZSEUSA-N,13,-0.9,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
54683690,Ascorbyl tocopheryl phosphate,668.8,C35H57O10P,"InChI=1S/C35H57O10P/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-35(8)19-17-27-26(7)30(24(5)25(6)31(27)43-35)44-46(40,41)45-33-29(38)32(28(37)20-36)42-34(33)39/h21-23,28,32,36-38H,9-20H2,1-8H3,(H,40,41)/t22-,23-,28+,32-,35-/m1/s1",CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OP(=O)(O)OC3=C([C@H](OC3=O)[C@H](CO)O)O)C,IOZWJJBOYMUHEJ-HMQIKIGCSA-N,1,8.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
54684141,Teriflunomide,270.21,C12H9F3N2O2,"InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-",C/C(=C(\\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O,UTNUDOFZCWSZMS-YFHOEESVSA-N,14,3.3,3,1,NA,3,NA,24,NA,NA,175,58,NA,175,NA,1399,NA,NA,4,31
54684598,(R)-Warfarin,308.3,C19H16O4,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m1/s1",CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O,PJVWKTKQMONHTI-OAHLLOKOSA-N,9,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
54684617,Paquinimod,350.4,C21H22N2O3,"InChI=1S/C21H22N2O3/c1-4-14-10-9-13-16-17(14)19(24)18(20(25)22(16)3)21(26)23(5-2)15-11-7-6-8-12-15/h6-13,24H,4-5H2,1-3H3",CCC1=C2C(=CC=C1)N(C(=O)C(=C2O)C(=O)N(CC)C3=CC=CC=C3)C,DIKSYHCCYVYKRO-UHFFFAOYSA-N,8,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
54685734,Achromycin,444.4,C22H24N2O8,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)",CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,NWXMGUDVXFXRIG-UHFFFAOYSA-N,10,-2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
54685921,Hispidin,246.21,C13H10O5,"InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+",C1=CC(=C(C=C1/C=C/C2=CC(=CC(=O)O2)O)O)O,SGJNQVTUYXCBKH-HNQUOIGGSA-N,8,1.7,2,3,NA,1,NA,3,NA,NA,147,221,NA,74,NA,221,NA,NA,4,9
54686193,Glycylcycline,499.5,C25H29N3O8,"InChI=1S/C25H29N3O8/c1-27(2)10-15(30)26-24(35)18-21(32)19(28(3)4)13-9-12-8-11-6-5-7-14(29)16(11)20(31)17(12)22(33)25(13,36)23(18)34/h5-7,12-13,19,29,31,34,36H,8-10H2,1-4H3,(H,26,30,35)/t12-,13-,19-,25-/m0/s1",CN(C)CC(=O)NC(=O)C1=C([C@@]2([C@@H](C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C2=O)O)[C@@H](C1=O)N(C)C)O)O,KFTLBUWBQDMTSQ-JNCWMXRTSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
54686465,Palinurin,398.5,C25H34O4,"InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,23,26H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+",CC1=C(C(OC1=O)C/C(=C/CCC(C)/C=C/C=C(\\C)/CCCC2=COC=C2)/C)O,UXFNAATUJSSAHF-GAXYJETQSA-N,4,6.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
54686904,Tigecycline,585.6,C29H39N5O8,"InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1",CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C,SOVUOXKZCCAWOJ-HJYUBDRYSA-N,15,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,49,NA,NA,1,1
54687131,CID 54687131,602.6,C29H38N4O10,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14?,15-,16-,21-,28+,29-/m0/s1",C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O,PZTCVADFMACKLU-CCZWQWCCSA-N,7,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
54688261,(S)-Warfarin,308.3,C19H16O4,"InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/t15-/m0/s1",CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O,PJVWKTKQMONHTI-HNNXBMFYSA-N,11,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,1,1
54688686,Sancycline,414.4,C21H22N2O7,"InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24-25,28,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1",CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O,MTCQOMXDZUULRV-ADOAZJKMSA-N,9,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
54689793,Fasciculatin,398.5,C25H34O4,"InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,14-18,20,26H,6-7,10-13H2,1-4H3/b8-5+,19-9+,23-16+/t18-,20+/m1/s1",CC1=C(/C(=C\\[C@@H](C)CCC[C@H](C)/C=C/C=C(\\C)/CCCC2=COC=C2)/OC1=O)O,XZFNRHCNBWUYAM-JUXMFKGUSA-N,4,7.1,NA,1,NA,NA,NA,2,NA,NA,NA,89,NA,NA,NA,177,NA,NA,2,3
54690031,Lornoxicam,371.8,C13H10ClN3O4S2,"InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)",CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)NC3=CC=CC=N3,WLHQHAUOOXYABV-UHFFFAOYSA-N,14,2.1,1,NA,NA,NA,NA,1,NA,NA,63,NA,NA,NA,NA,63,NA,NA,2,2
54690173,Portamycin,600.7,C32H44N2O9,"InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8-,16-14+,25-22+",CC1C2C=CC3(CO3)C(O2)(OC1C(C)/C=C(\\C)/C=C\\C(=C/4\\C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)NC)\\O)C,KVTPRMVXYZKLIG-UGUDKILOSA-N,5,3.1,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
54690394,D-Ascorbic acid,176.12,C6H8O6,"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m1/s1",C([C@H]([C@H]1C(=C(C(=O)O1)O)O)O)O,CIWBSHSKHKDKBQ-MVHIGOERSA-N,8,-1.6,7,43,NA,NA,NA,NA,NA,NA,337,2073,NA,NA,NA,NA,NA,NA,2,50
54693473,2-O-alpha-D-Glucopyranosyl-L-ascorbic acid,338.26,C12H18O11,"InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/t3-,4+,5+,6-,7+,9+,12+/m0/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=C([C@H](OC2=O)[C@H](CO)O)O)O)O)O)O,MLSJBGYKDYSOAE-DCWMUDTNSA-N,7,-3.1,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
54695503,Typhic acid,360.4,C19H20O7,"InChI=1S/C19H20O7/c1-3-10(2)26-19(25)15-8-11(18(23)24)7-14-12(15)5-4-6-13(14)16(20)9-17(21)22/h4-6,8-11,20H,3,7H2,1-2H3,(H,21,22)(H,23,24)/b16-9-",CCC(C)OC(=O)C1=CC(CC2=C1C=CC=C2/C(=C/C(=O)O)/O)C(=O)O,IFLVTPZFSFAHSE-SXGWCWSVSA-N,4,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54696004,"2,4-Dihydroxypyridine",111.1,C5H5NO2,"InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)",C1=CNC(=O)C=C1O,ZEZJPIDPVXJEME-UHFFFAOYSA-N,8,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
54699147,Cyclopar,444.4,C22H24N2O8,"InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21?,22-/m0/s1",CC1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,NWXMGUDVXFXRIG-NAOJVREFSA-N,7,-2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
54706138,Clorobiocin,697.1,C35H37ClN2O11,"InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1",CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C5=CC(=C(C=C5)O)CC=C(C)C)O)Cl)O,FJAQNRBDVKIIKK-LFLQOBSNSA-N,9,5.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
54707177,Lymecycline,602.6,C29H38N4O10,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1",C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O,PZTCVADFMACKLU-UEPZRUIBSA-N,11,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
54708532,"4-Hydroxy-3-(2'-hydroxy-1,1'-biphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile",360.4,C20H12N2O3S,"InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)",C1=CC=C(C(=C1)C2=CC=C(C=C2)C3=CSC4=C3C(=C(C(=O)N4)C#N)O)O,CTESJDQKVOEUOY-UHFFFAOYSA-N,9,4.1,NA,NA,1,NA,NA,2,NA,NA,NA,NA,68,NA,NA,136,NA,NA,2,3
54708748,Streptolydigin,600.7,C32H44N2O9,"InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1",C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)/O)C,KVTPRMVXYZKLIG-NCAOFHFGSA-N,9,3.1,1,NA,NA,1,NA,NA,NA,NA,60,NA,NA,60,NA,NA,NA,NA,2,2
54714462,"Lymecycline, Antibiotic for Culture Media Use Only",602.6,C29H38N4O10,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16?,21-,28+,29-/m0/s1",C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O,PZTCVADFMACKLU-UNKJSYSHSA-N,7,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
54718836,Interfungin,422.4,C23H18O8,"InChI=1S/C23H18O8/c1-12(24)16(8-14-4-7-18(26)20(28)10-14)22-21(29)11-15(31-23(22)30)5-2-13-3-6-17(25)19(27)9-13/h2-11,25-29H,1H3/b5-2+,16-8+",CC(=O)/C(=C\\C1=CC(=C(C=C1)O)O)/C2=C(C=C(OC2=O)/C=C/C3=CC(=C(C=C3)O)O)O,DLJCBBHVLOHCCV-DVTHBBLZSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
54725318,Ascorbyl stearate,442.6,C24H42O7,"InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/t19-,23+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O,LITUBCVUXPBCGA-WMZHIEFXSA-N,11,7.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
54726191,Dolutegravir,419.4,C20H19F2N3O5,"InChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1",C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O,RHWKPHLQXYSBKR-BMIGLBTASA-N,15,2.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,57,57,NA,2,2
54726684,"(5R)-5-[(2E,7E,9E)-13-(3-Furanyl)-2,6,10-trimethyl-2,7,9-tridecatrienyl]-4-hydroxy-3-methyl-2(5H)-furanone",398.5,C25H34O4,"InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h5,8-9,12,14-15,17-18,23,26H,6-7,10-11,13,16H2,1-4H3/b8-5+,19-9+,20-12+/t18?,23-/m1/s1",CC1=C([C@H](OC1=O)C/C(=C/CCC(C)/C=C/C=C(\\C)/CCCC2=COC=C2)/C)O,UXFNAATUJSSAHF-SZWANQOLSA-N,7,6.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
54732242,Naldemedine,570.6,C32H34N4O6,"InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1",CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C([C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O,AXQACEQYCPKDMV-RZAWKFBISA-N,10,3.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
54736541,Trihydroxyisoflavone,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-6-7-10-12(13(9)17)14(18)11(15(19)20-10)8-4-2-1-3-5-8/h1-7,16-18H",C1=CC=C(C=C1)C2=C(C3=C(C=CC(=C3O)O)OC2=O)O,FMVGBGYNMQJOOS-UHFFFAOYSA-N,2,2.7,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
54737570,"(4S,4As,5aS,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide",478.9,C22H23ClN2O8,"InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21?,22-/m0/s1",CC1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O,DHPRQBPJLMKORJ-BLJISXJUSA-N,5,-1.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
54748480,"(1S,4As,5R)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14?,15-/m1/s1",CC1(C[C@H]([C@]2(C1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-OWYCLSEOSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
54754513,n-Butyl ganoderate H,628.8,C36H52O9,"InChI=1S/C36H52O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23,25-26,31,40H,10-18H2,1-9H3/t19-,20?,23-,25+,26+,31-,34+,35+,36+/m1/s1",CCCCOC(=O)C(C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C)C)C,MAUFFTGQSVHXFC-AWLFVXQHSA-N,4,4.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
54763272,"2-Hydroxy-3,3-dimethyl-7-nitro-1,2,3,4-tetrahydroisoquinoline-1-one",236.22,C11H12N2O4,"InChI=1S/C11H12N2O4/c1-11(2)6-7-3-4-8(13(16)17)5-9(7)10(14)12(11)15/h3-5,15H,6H2,1-2H3",CC1(CC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N1O)C,NEAQRZUHTPSBBM-UHFFFAOYSA-N,1,1.4,NA,NA,1,1,NA,3,NA,NA,NA,NA,75,75,NA,224,NA,NA,3,5
54764303,Unii-TR1VR1V71B,602.8,C38H50O6,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31-/t27-,28+,37?,38?/m0/s1",CC(=CC[C@@H]1CC2(C(=O)/C(=C(\\C3=CC(=C(C=C3)O)O)/O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C,DTTONLKLWRTCAB-FDDGTJKKSA-N,4,10.3,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,203,NA,271,68,NA,3,8
54764565,"3-(1H-Indol-5-yl)-5-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-1H-pyrrolo[2,3-b]pyridine",421.5,C27H27N5,"InChI=1S/C27H27N5/c1-31-10-12-32(13-11-31)18-19-2-4-20(5-3-19)23-15-24-25(17-30-27(24)29-16-23)21-6-7-26-22(14-21)8-9-28-26/h2-9,14-17,28H,10-13,18H2,1H3,(H,29,30)",CN1CCN(CC1)CC2=CC=C(C=C2)C3=CC4=C(NC=C4C5=CC6=C(C=C5)NC=C6)N=C3,QKKIWEILHCXECO-UHFFFAOYSA-N,7,4.3,3,1,NA,1,NA,3,NA,NA,246,82,NA,82,NA,246,NA,NA,4,8
54765302,"4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine",375.6,C18H25N5S2,"InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3",CCCC1=CC2=C(N=CN=C2S1)N3CCN(CC3)C4=NCC(S4)(C)C,SRQYLNYQAPCPIR-UHFFFAOYSA-N,8,3.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
55265067,(4-Chloro-cyclohexyl)-acetic acid methyl ester,190.67,C9H15ClO2,"InChI=1S/C9H15ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h7-8H,2-6H2,1H3",COC(=O)CC1CCC(CC1)Cl,YIBBBINVQLGREH-UHFFFAOYSA-N,1,2.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
55283797,2-Amino-4h-pyran,97.12,C5H7NO,"InChI=1S/C5H7NO/c6-5-3-1-2-4-7-5/h2-4H,1,6H2",C1C=COC(=C1)N,CTKLPBNYCNTVTA-UHFFFAOYSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
55289519,L-alpha-(Methylenecyclopropyl)-glycine,127.14,C6H9NO2,"InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9)/t4?,5-/m0/s1",C=C1CC1[C@@H](C(=O)O)N,MPIZVHPMGFWKMJ-AKGZTFGVSA-N,4,-2.8,2,NA,1,NA,NA,2,1,NA,141,NA,70,NA,NA,141,70,NA,4,6
56593482,"7-{4-[4-(2,3-Dichlorophenyl)-1,4-diazepan-1-yl]butoxy}-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one",463.4,C23H28Cl2N4O2,"InChI=1S/C23H28Cl2N4O2/c24-18-5-3-6-19(22(18)25)29-13-4-12-28(14-15-29)11-1-2-16-31-21-10-8-17-7-9-20(30)26-23(17)27-21/h3,5-6,8,10H,1-2,4,7,9,11-16H2,(H,26,27,30)",C1CN(CCN(C1)C2=C(C(=CC=C2)Cl)Cl)CCCCOC3=NC4=C(CCC(=O)N4)C=C3,JQSRFMXTGAVHIR-UHFFFAOYSA-N,7,4.6,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,NA,NA,2,2
56596230,Pde10A-IN-8,369.4,C23H19N3O2,"InChI=1S/C23H19N3O2/c1-26(23(27)18-12-14-24-15-13-18)20-8-10-21(11-9-20)28-16-19-7-6-17-4-2-3-5-22(17)25-19/h2-15H,16H2,1H3",CN(C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C=C2)C(=O)C4=CC=NC=C4,OUKKASCLDKRILK-UHFFFAOYSA-N,6,3.6,NA,NA,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,2,2
56603655,Pegaptanib,541.6,C22H44N3O10P,"InChI=1S/C22H44N3O10P/c1-31-15-17-33-21(27)24-13-9-7-11-19(25-22(28)34-18-16-32-2)20(26)23-12-8-5-4-6-10-14-35-36(3,29)30/h19H,4-18H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t19-/m0/s1",COCCOC(=O)NCCCC[C@@H](C(=O)NCCCCCCCOP(=O)(C)O)NC(=O)OCCOC,WLCZTRVUXYALDD-IBGZPJMESA-N,7,0.5,NA,1,NA,1,NA,5,NA,NA,NA,61,NA,61,NA,304,NA,NA,3,7
56603728,"(2S,3S,4S,6S)-18-Hydroxy-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one",482.5,C28H26N4O4,"InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27?,28-/m0/s1",C[C@@]12[C@H]([C@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)C(NC6=O)O)NC)OC,PBCZSGKMGDDXIJ-WWHIAOBXSA-N,5,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
56605052,Nqtrp,360.4,C21H16N2O4,"InChI=1S/C21H16N2O4/c24-19-10-17(20(25)15-7-2-1-6-14(15)19)23-18(21(26)27)9-12-11-22-16-8-4-3-5-13(12)16/h1-8,10-11,18,22-23H,9H2,(H,26,27)/t18-/m0/s1",C1=CC=C2C(=C1)C(=O)C=C(C2=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O,DZZUYZXINNHEGM-SFHVURJKSA-N,6,3.4,11,NA,NA,1,NA,1,NA,NA,915,NA,NA,83,NA,83,NA,NA,3,13
56619281,Glycine pentafluorophenyl ester,241.11,C8H4F5NO2,"InChI=1S/C8H4F5NO2/c9-3-4(10)6(12)8(7(13)5(3)11)16-2(15)1-14/h1,14H2",C(C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)N,WMCIGPXUPCZQSL-UHFFFAOYSA-N,2,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56620571,"4-Bora-3a,4a-diaza-s-indacene",154.99,C9H8BN2,"InChI=1S/C9H8BN2/c1-3-8-7-9-4-2-6-12(9)10-11(8)5-1/h1-5,7H,6H2",[B]1N2CC=CC2=CC3=CC=CN31,GLKSRUKPUACSDN-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
56642816,"1-(3,4-Difluorophenyl)-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea",328.32,C17H14F2N4O,"InChI=1S/C17H14F2N4O/c1-11-9-16(23(22-11)13-5-3-2-4-6-13)21-17(24)20-12-7-8-14(18)15(19)10-12/h2-10H,1H3,(H2,20,21,24)",CC1=NN(C(=C1)NC(=O)NC2=CC(=C(C=C2)F)F)C3=CC=CC=C3,IEKSMUSSYJUQMY-UHFFFAOYSA-N,8,3.4,3,NA,NA,1,NA,NA,NA,NA,245,NA,NA,82,NA,NA,NA,NA,2,4
56649444,"Alanine, D-tryptophyl-2-methyl-",289.33,C15H19N3O3,"InChI=1S/C15H19N3O3/c1-15(2,14(20)21)18-13(19)11(16)7-9-8-17-12-6-4-3-5-10(9)12/h3-6,8,11,17H,7,16H2,1-2H3,(H,18,19)(H,20,21)/t11-/m1/s1",CC(C)(C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N,SHAXSXUDZJSSCN-LLVKDONJSA-N,5,-1.1,3,NA,NA,NA,NA,1,NA,NA,273,NA,NA,NA,NA,91,NA,NA,2,4
56649450,Alpelisib,441.5,C19H22F3N5O2S,"InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1",CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CC(=NC=C3)C(C)(C)C(F)(F)F,STUWGJZDJHPWGZ-LBPRGKRZSA-N,13,3.2,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
56650312,(E)-N-(2-Amino-4-fluorophenyl)-3-(1-cinnamyl-1H-pyrazol-4-yl)acrylamide,362.4,C21H19FN4O,"InChI=1S/C21H19FN4O/c22-18-9-10-20(19(23)13-18)25-21(27)11-8-17-14-24-26(15-17)12-4-7-16-5-2-1-3-6-16/h1-11,13-15H,12,23H2,(H,25,27)/b7-4+,11-8+",C1=CC=C(C=C1)/C=C/CN2C=C(C=N2)/C=C/C(=O)NC3=C(C=C(C=C3)F)N,BLVQHYHDYFTPDV-VCABWLAWSA-N,7,3.2,3,1,2,1,NA,7,NA,NA,219,73,146,73,NA,511,NA,NA,5,14
56652611,"N-(5-Pyridin-2-yl-1H-imidazol-2-yl)-2-(N,2,4,6-tetramethylanilino)acetamide",349.4,C20H23N5O,"InChI=1S/C20H23N5O/c1-13-9-14(2)19(15(3)10-13)25(4)12-18(26)24-20-22-11-17(23-20)16-7-5-6-8-21-16/h5-11H,12H2,1-4H3,(H2,22,23,24,26)",CC1=CC(=C(C(=C1)C)N(C)CC(=O)NC2=NC=C(N2)C3=CC=CC=N3)C,JPLQUMVXDBHHSG-UHFFFAOYSA-N,1,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
56653056,9-Iodophenanthrene-3-carboxylic acid,348.13,C15H9IO2,"InChI=1S/C15H9IO2/c16-14-8-9-5-6-10(15(17)18)7-13(9)11-3-1-2-4-12(11)14/h1-8H,(H,17,18)",C1=CC=C2C(=C1)C(=CC3=C2C=C(C=C3)C(=O)O)I,HOYQQANZLZKQHU-UHFFFAOYSA-N,3,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
56653422,9-Cyclopropylphenanthrene-3-carboxylic acid,262.3,C18H14O2,"InChI=1S/C18H14O2/c19-18(20)13-8-7-12-9-16(11-5-6-11)14-3-1-2-4-15(14)17(12)10-13/h1-4,7-11H,5-6H2,(H,19,20)",C1CC1C2=CC3=C(C=C(C=C3)C(=O)O)C4=CC=CC=C42,OUWRRDKZWBVAHB-UHFFFAOYSA-N,2,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
56654642,N-(6-(2-Aminophenylamino)-6-oxohexyl)-4-methylbenzamide,339.4,C20H25N3O2,"InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)",CC1=CC=C(C=C1)C(=O)NCCCCCC(=O)NC2=CC=CC=C2N,VOPDXHFYDJAYNS-UHFFFAOYSA-N,10,2.8,NA,NA,1,2,NA,4,1,NA,NA,NA,89,177,NA,354,89,NA,4,8
56655571,"N2,N6,N6,5,7-Pentamethyl-3-(phenylsulfonyl)pyrazolo[1,5-a]pyrimidine-2,6-diamine",359.4,C17H21N5O2S,"InChI=1S/C17H21N5O2S/c1-11-14(21(4)5)12(2)22-17(19-11)15(16(18-3)20-22)25(23,24)13-9-7-6-8-10-13/h6-10H,1-5H3,(H,18,20)",CC1=C(C(=NC2=C(C(=NN12)NC)S(=O)(=O)C3=CC=CC=C3)C)N(C)C,SNPPEHMSSOEYDH-UHFFFAOYSA-N,9,2.9,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
56663191,Largazole Thiol,496.7,C21H28N4O4S3,"InChI=1S/C21H28N4O4S3/c1-12(2)17-19(27)29-13(6-4-5-7-30)8-15(26)22-9-16-23-14(10-31-16)18-25-21(3,11-32-18)20(28)24-17/h4,6,10,12-13,17,30H,5,7-9,11H2,1-3H3,(H,22,26)(H,24,28)/b6-4+/t13-,17-,21+/m1/s1",CC(C)[C@@H]1C(=O)O[C@@H](CC(=O)NCC2=NC(=CS2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS,VEDPEVJAYWVUSJ-FJNFOTEGSA-N,8,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,1,2
56670920,"(5Z)-5-[(2E)-2-[1-(6-Hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-",CC(CCCC(C)(C)O)C1CCC\\2C1(CCC/C2=C\\C=C/3\\CC(C(C(C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-BJLCGXAESA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
56673472,11-O-Vanilloylbergenin,478.4,C22H22O12,"InChI=1S/C22H22O12/c1-30-12-5-8(3-4-10(12)23)21(28)32-7-13-15(25)17(27)20-19(33-13)14-9(22(29)34-20)6-11(24)18(31-2)16(14)26/h3-6,13,15,17,19-20,23-27H,7H2,1-2H3/t13-,15-,17+,19+,20-/m1/s1",COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O)O,HELCDCXFJZSWJS-YJLWDSPXSA-N,3,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56676058,Siol Anisate,386.5,C23H30O5,"InChI=1S/C23H30O5/c1-14(2)18-13-19(24)22(4)20(12-15(3)10-11-23(18,22)26)28-21(25)16-6-8-17(27-5)9-7-16/h6-9,12,14,18,20,26H,10-11,13H2,1-5H3/t18-,20+,22+,23-/m0/s1",CC1=C[C@H]([C@]2(C(=O)C[C@H]([C@]2(CC1)O)C(C)C)C)OC(=O)C3=CC=C(C=C3)OC,UJYSKNUHBUUKAD-WJFJTQNHSA-N,3,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56682080,"3-(2-Phenylethynyl)-2-(2-pyrrolidin-1-ylethoxy)pyrido[2,3-b]pyrazine",344.4,C21H20N4O,"InChI=1S/C21H20N4O/c1-2-7-17(8-3-1)10-11-19-21(26-16-15-25-13-4-5-14-25)24-18-9-6-12-22-20(18)23-19/h1-3,6-9,12H,4-5,13-16H2",C1CCN(C1)CCOC2=NC3=C(N=CC=C3)N=C2C#CC4=CC=CC=C4,MNYJJHBAEYKXEG-UHFFFAOYSA-N,7,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
56835056,"(4R,4As,5R)-4-hydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one",192.25,C12H16O2,"InChI=1S/C12H16O2/c1-8-4-3-5-9-10(13)6-7-11(14)12(8,9)2/h5-8,11,14H,3-4H2,1-2H3/t8-,11-,12+/m1/s1",C[C@@H]1CCC=C2[C@]1([C@@H](C=CC2=O)O)C,YWSIMWUTQXMOSD-FXAINCCUSA-N,4,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
56835095,Narchinol B,208.25,C12H16O3,"InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1",C[C@@H]1C[C@@H](C=C2[C@]1([C@@H](C=CC2=O)O)C)O,MPVZRKBKGSHLGP-FCMYFTRRSA-N,6,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
56837361,"1-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione",296.3,C18H16O4,"InChI=1S/C18H16O4/c19-15(13-4-2-1-3-5-13)7-8-16(20)14-6-9-17-18(12-14)22-11-10-21-17/h1-6,9,12H,7-8,10-11H2",C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)C3=CC=CC=C3,AOCDRSSVFUCURK-UHFFFAOYSA-N,5,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56837609,CID 56837609,263.29,C17H13NO2,"InChI=1S/C17H13NO2/c19-14-9-12(10-15(20)11-14)5-6-13-7-8-18-17-4-2-1-3-16(13)17/h1-11,19-20H/b6-5+",C1=CC=C2C(=C1)C(=CC=N2)/C=C/C3=CC(=CC(=C3)O)O,YRSOXYVELWTHAE-AATRIKPKSA-N,2,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
56840936,Chromadax,540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20?/m1/s1",C/C=C\\1/C(=O)NC(C(=O)O[C@H]\\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-WDCUYUQDSA-N,12,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
56840988,"2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propenyl)-, (2R,6R,11R)-",256.399,C18H24O,"InChI=1S/C18H24O/c1-4-5-13-8-9-18(3)12(2)16(13)10-14-6-7-15(19)11-17(14)18/h4,6-7,11-13,16,19H,1,5,8-10H2,2-3H3/t12?,13?,16-,18-/m1/s1",CC1[C@H]2CC3=C([C@@]1(CCC2CC=C)C)C=C(C=C3)O,WLVYUJTYWCOHMT-ZBIUXTHTSA-N,5,5.5,NA,1,NA,NA,NA,1,NA,NA,NA,72,NA,NA,NA,72,NA,NA,2,2
56841542,"1-O-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 16-O-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate",977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44?/m1/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,SEBIKDIMAPSUBY-JVRKWAACSA-N,10,-2.5,42,6,1,19,NA,43,4,NA,2476,354,59,1120,NA,2535,236,NA,6,115
56841627,"(4E)-4-[2-[(2R)-2-Carboxy-6-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid",551.5,C24H27N2O13,"InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p+1/t12?,14-,17-,18-,19+,20-,24+/m1/s1",C1[C@@H]([N+](=C/C=C/2\\CC(NC(=C2)C(=O)O)C(=O)O)C3=CC(=C(C=C31)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O,DHHFDKNIEVKVKS-MLZDZRTESA-O,0,-1.5,2,NA,NA,1,NA,3,NA,NA,142,NA,NA,71,NA,213,NA,NA,3,6
56841670,omega-Conotoxin-mviic,2749.3,C106H178N40O32S7,InChI=1S/C106H178N40O32S7/c1-53-103(178)146-36-15-23-75(146)101(176)144-74-52-185-183-49-71-89(164)126-43-79(154)130-62(21-13-34-120-105(115)116)90(165)133-60(20-12-33-119-104(113)114)87(162)124-42-78(153)129-61(18-6-10-31-109)91(166)140-70(83(112)158)48-181-184-51-73(100(175)143-72(99(174)139-68(45-147)88(163)125-44-80(155)131-69(46-148)97(172)141-71)50-182-180-47-57(111)84(159)132-59(17-5-9-30-108)86(161)123-41-77(152)128-58(16-4-8-29-107)85(160)122-40-76(151)127-53)142-96(171)67(39-81(156)157)138-95(170),C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[C@H]4C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CCCCN)CCCCN)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)CO)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=N)N)CCCCN)[C@@H](C)O)CCSC)CC5=CC=C(C=C5)O)CC(=O)O)C(=O)N)CCCCN)CCCNC(=N)N)CCCNC(=N)N,FHVUTHWUIUXZBY-QLANQDRJSA-N,7,-16,2,NA,NA,NA,NA,3,NA,NA,139,NA,NA,NA,NA,209,NA,NA,2,5
56841866,Quil A,1783.8,C78H126O45,"InChI=1S/C78H126O45/c1-73(2)13-14-78(72(107)123-71-57(106)63(47(96)35(24-86)115-71)122-70-56(105)62(46(95)34(23-85)114-70)121-69-55(104)61(45(94)33(22-84)113-69)120-68-54(103)60(44(93)32(21-83)112-68)118-65-51(100)49(98)41(90)29(18-80)109-65)27(15-73)26-7-8-37-74(3)11-10-39(75(4,25-87)36(74)9-12-76(37,5)77(26,6)16-38(78)88)116-66-52(101)58(42(91)30(19-81)110-66)119-67-53(102)59(43(92)31(20-82)111-67)117-64-50(99)48(97)40(89)28(17-79)108-64/h7,25,27-71,79-86,88-106H,8-24H2,1-6H3/t27?,28-,29-,30-,31-,32-,33-,",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC([C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)C)C)(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O,UZQJVUCHXGYFLQ-AYDHOLPZSA-N,7,-7.4,4,NA,NA,NA,NA,1,NA,NA,258,NA,NA,NA,NA,64,NA,NA,2,5
56841876,"2-[4,10-Bis(carboxymethyl)-7-[(2R)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid",450.5,C18H34N4O9,"InChI=1S/C18H34N4O9/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31)/t14-,15?/m1/s1",C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)[C@H](CO)C(CO)O)CC(=O)O,JZNZSKXIEDHOBD-GICMACPYSA-N,0,-9.8,6,10,NA,NA,NA,5,NA,NA,375,626,NA,NA,NA,313,NA,NA,3,21
56841946,Monarsen,6375,C194H253N64O106P19S19,"InChI=1S/C194H253N64O106P19S19/c1-78-45-248(189(279)233-165(78)261)137-35-91(108(333-137)58-307-365(285,384)346-84-28-130(326-101(84)51-259)239-19-10-121(195)218-180(239)270)357-375(295,394)321-66-116-98(42-144(341-116)255-74-215-149-162(255)227-177(206)230-171(149)267)360-378(298,397)312-56-106-85(29-131(331-106)240-20-11-122(196)219-181(240)271)347-366(286,385)308-52-102-88(32-134(327-102)243-23-14-125(199)222-184(243)274)350-369(289,388)319-64-114-97(41-143(339-114)254-73-213-147-158(204)209-71-211-160(1",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3CO)N4C=CC(=NC4=O)N)OP(=S)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=S)(O)OCC8C(CC(O8)N9C=CC(=NC9=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1,QJYMZHMIZZYHBI-UHFFFAOYSA-N,5,-9.2,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,NA,NA,NA,NA,NA,1,2
56841982,Forigerimod,2638.9,C117H181N34O32PS,"InChI=1S/C117H181N34O32PS/c1-9-64(5)94(148-99(163)75(120)24-18-47-128-115(121)122)112(176)144-85(56-71-57-127-62-132-71)106(170)139-80(44-51-185-8)103(167)147-93(63(3)4)110(174)143-83(54-69-32-38-73(154)39-33-69)105(169)146-87(60-152)108(172)138-78(25-14-16-45-118)101(165)137-76(27-19-48-129-116(123)124)96(160)97(161)88(150-184(180,181)182)61-183-133-59-91(157)135-81(26-15-17-46-119)113(177)151-50-21-29-89(151)109(173)140-77(28-20-49-130-117(125)126)100(164)131-58-90(156)136-82(53-68-30-36-72(153)37-31-68)1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)C(=O)[C@H](CONCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)O)NP(=O)(O)O)NC(=O)[C@H](CCCNC(=N)N)N,LSLBZWAEEUGETG-GGVFYUGVSA-N,5,-10.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
56842011,13-Episclareol,308.5,C20H36O2,"InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19-,20+/m0/s1",C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CCC(C)(C=C)O)(C)O)(C)C,XVULBTBTFGYVRC-SVPXJYONSA-N,9,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
56842037,Charybdotoxin,4296,C176H277N57O55S7,InChI=1S/C176H277N57O55S7/c1-81(2)58-106-149(263)213-110(62-91-67-191-80-197-91)152(266)215-112(64-127(183)246)156(270)231-135(85(8)240)170(284)219-114(69-234)157(271)200-95(36-25-54-192-174(185)186)138(252)196-68-130(249)199-96(32-17-21-50-177)139(253)222-120-75-291-295-79-124(226-159(273)116(71-236)218-167(281)132(82(3)4)228-155(269)113(65-128(184)247)216-169(283)134(84(7)239)230-154(268)108(59-88-28-13-12-14-29-88)210-145(259)102-44-47-129(248)198-102)166(280)232-137(87(10)242)172(286)233-136(86(9)241)17,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCCN)CCCCN)CC(=O)N)CCSC)CCCCN)CCCNC(=N)N)CO)[C@@H](C)O)CC(=O)N)CC,CNVQLPPZGABUCM-LIGYZCPXSA-N,7,-21,7,2,NA,NA,NA,5,NA,NA,404,116,NA,NA,NA,289,NA,NA,3,14
56842142,Prolyl-leucyl-glycinamide,4244,C189H285N53O57S,InChI=1S/C189H285N53O57S/c1-15-94(7)149(180(293)232-129(82-141(194)252)169(282)224-124(75-93(5)6)172(285)237-150(95(8)16-2)181(294)238-151(100(13)245)182(295)220-116(32-23-68-206-189(201)202)157(270)218-118(57-60-140(193)251)162(275)216-114(30-21-66-204-187(197)198)158(271)222-122(152(196)265)77-102-39-49-108(247)50-40-102)236-173(286)127(80-105-45-55-111(250)56-46-105)227-168(281)128(81-106-87-203-91-208-106)228-160(273)115(31-22-67-205-188(199)200)217-165(278)123(74-92(3)4)223-155(268)97(10)210-174(287)13,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]6CCCN,BGHJSMSCPPBCBK-OFGSCBOVSA-N,5,-17.9,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,309,NA,NA,NA,NA,1,4
56842143,Orexine A,3561.1,C152H243N47O44S4,InChI=1S/C152H243N47O44S4/c1-20-76(14)118(146(239)188-96(51-74(10)11)138(231)197-119(80(18)201)147(240)180-92(121(156)214)47-70(2)3)195-115(209)62-166-123(216)78(16)171-124(217)79(17)172-131(224)99(55-84-59-162-69-169-84)186-136(229)100(56-111(155)205)174-114(208)61-165-122(215)77(15)170-113(207)60-167-125(218)98(54-83-58-161-68-168-83)185-134(227)95(50-73(8)9)183-132(225)93(48-71(4)5)182-129(222)90(38-41-116(210)211)179-135(228)97(53-82-32-34-85(203)35-33-82)184-133(226)94(49-72(6)7)181-127(220)88(29-24-44,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CSSC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N5)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)NC(=O)[,OFNHNCAUVYOTPM-IIIOAANCSA-N,8,-10.1,13,6,4,12,NA,17,2,3,802,370,247,740,NA,1049,123,185,7,57
56842327,trans-2-(((1-(2-Aminothiazol-4-yl)-2-((2-methyl-4-oxo-1-sulphoazetidin-3-yl)amino)-2-oxoethylidene)amino)oxy)-2-methylpropionic acid,435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7-/m1/s1",C[C@@H]1[C@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N,WZPBZJONDBGPKJ-PSGLRMFWSA-N,9,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
56842347,Oleuropein aglycone,378.4,C19H22O8,"InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1",C/C=C/1\\[C@@H](C(=CO[C@H]1O)C(=O)OC)CC(=O)OCCC2=CC(=C(C=C2)O)O,BIWKXNFEOZXNLX-BBHIFXBUSA-N,5,1.1,20,2,NA,6,NA,19,NA,NA,1483,148,NA,445,NA,1409,NA,NA,4,47
56843331,Semaglutide,4114,C187H291N45O59,InChI=1S/C187H291N45O59/c1-18-105(10)154(180(282)208-108(13)159(261)216-133(86-114-89-200-119-50-40-39-49-117(114)119)170(272)218-129(82-102(4)5)171(273)228-152(103(6)7)178(280)215-121(53-44-72-199-186(192)193)162(264)201-91-141(242)209-120(52-43-71-198-185(190)191)161(263)204-94-151(257)258)230-172(274)131(83-111-45-33-31-34-46-111)219-167(269)126(64-69-149(253)254)214-166(268)122(51-41-42-70-195-144(245)98-290-79-78-289-76-74-197-145(246)99-291-80-77-288-75-73-196-139(240)66-61-127(183(285)286)211-140(241,CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](C(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H,DLSWIYLPEUIQAV-CCUURXOWSA-N,11,-5.8,2,1,NA,3,NA,3,NA,NA,122,61,NA,182,NA,182,NA,NA,4,9
56843478,"1H,3H-Pyrano(3,4-c)pyran-5-carboxylic acid, 8-(beta-D-glucopyranosyloxy)-4,4a,8,8a-tetrahydro-3-hydroxy-1-methyl-, methyl ester",406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7?,9-,10?,11?,12-,13+,14-,16?,17+/m1/s1",CC1C2C(CC(O1)O)C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-HVOIIHJLSA-N,4,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
56845780,L-Alturonic Acid,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4+,6?/m0/s1",[C@@H]1([C@H]([C@@H](OC([C@@H]1O)O)C(=O)O)O)O,AEMOLEFTQBMNLQ-DOTFUZMJSA-N,2,-2.3,1,2,NA,NA,NA,2,1,NA,66,132,NA,NA,NA,132,66,NA,4,6
56846055,"[[(2S,3R,4S,5S)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m0/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-JENGMHCSSA-N,7,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
56846694,"(4-Fluorophenyl)(2-(phenoxymethyl)-6,7-dihydrooxazolo[5,4-c]pyridin-5(4H)-yl)methanone",352.4,C20H17FN2O3,"InChI=1S/C20H17FN2O3/c21-15-8-6-14(7-9-15)20(24)23-11-10-17-18(12-23)26-19(22-17)13-25-16-4-2-1-3-5-16/h1-9H,10-13H2",C1CN(CC2=C1N=C(O2)COC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)F,QUZLMKNNIUSREV-UHFFFAOYSA-N,4,3,NA,NA,1,NA,NA,4,NA,NA,NA,NA,84,NA,NA,334,NA,NA,2,5
56851583,"Benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolidinyl)methyl)phenoxy)-benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolidinyl)methyl)phenoxy)-",407.9,C23H22ClN3O2,"InChI=1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1",C1C[C@H](N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)Cl)C4=CN=CC=C4,LOOCZNLSXJHWTG-NRFANRHFSA-N,8,3.7,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
56924198,N-[(4-Methylphenyl)sulfonyl]-N-phenylalanine,319.4,C16H17NO4S,"InChI=1S/C16H17NO4S/c1-12-8-10-15(11-9-12)22(20,21)17(13(2)16(18)19)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,18,19)/t13-/m0/s1",CC1=CC=C(C=C1)S(=O)(=O)N(C2=CC=CC=C2)[C@@H](C)C(=O)O,TWADEBCIPVNACR-ZDUSSCGKSA-N,2,3,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
56927910,"(7Z,10Z,13Z,16Z)-Docosatetraenoyl-CoA",1082,C43H70N7O17P3S,"InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O,LVXQCHCSSLFKLO-KPOVBLHLSA-N,7,1.9,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
56927919,Exenatida,4187,C184H282N50O60S,InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17,CCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](,HTQBXNHDCUEHJF-URRANESESA-N,10,-21,68,12,6,74,NA,83,4,NA,3296,582,291,3587,NA,4023,194,NA,6,247
56927947,N-[5-(p-Nitrobenzyloxy)-5-oxopentanoyl]glycine,324.29,C14H16N2O7,"InChI=1S/C14H16N2O7/c17-12(15-8-13(18)19)2-1-3-14(20)23-9-10-4-6-11(7-5-10)16(21)22/h4-7H,1-3,8-9H2,(H,15,17)(H,18,19)",C1=CC(=CC=C1COC(=O)CCCC(=O)NCC(=O)O)[N+](=O)[O-],FZUOVOYKVXSJJG-UHFFFAOYSA-N,4,0.6,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
56928060,Glycopeptide,880.9,C36H64N8O17,"InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/t15-,16+,17?,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,35?,36+/m1/s1",CCN[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)OC(C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)C(=O)N,DQJCDTNMLBYVAY-ZXXIYAEKSA-N,5,-8.3,16,NA,1,7,NA,13,3,NA,790,NA,49,346,NA,642,148,NA,5,40
56928061,Antihelmycin,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-HUCHGKBZSA-N,11,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
56928080,"[(1S)-1-[(1R,5R,6S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate",538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29?,30-,31-/m0/s1",CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-LKKHGHOQSA-N,8,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
56928091,"Deamino-hLeu-D-Val-Thr-Val-D-Val-D-Pro-Orn-D-xiIle-D-aThr(1)-D-aIle-D-Val-Phe-Abu(2,3-dehydro)-Val-(1)",1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\\C)/C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N1)NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C,RCGXNDQKCXNWLO-AXUUTUHOSA-N,4,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
56928166,Contulakin-G,2070.199,C88H140N20O37,InChI=1S/C88H140N20O37/c1-8-40(4)65(83(137)104-53(86(140)141)30-39(2)3)106-79(133)51(31-44-17-19-45(114)20-18-44)103-82(136)56-16-13-29-108(56)85(139)50(15-10-12-28-90)101-75(129)46(14-9-11-27-89)100-84(138)66(42(6)142-87-67(95-43(7)113)72(69(124)58(38-112)143-87)145-88-71(126)70(125)68(123)57(37-111)144-88)107-73(127)41(5)94-78(132)52(32-59(91)115)102-80(134)54(35-109)97-62(118)34-92-61(117)33-93-74(128)47(22-25-63(119)120)98-77(131)49(23-26-64(121)122)99-81(135)55(36-110)105-76(130)48-21-24-60(116)96-48/h,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O[C@@H]3C([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)NC(=O)C(C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCC(=O)N5,UTQHLYJFMFKSGI-UBINZTMLSA-N,4,-14.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
56929299,WS-5,255.35,C14H25NO3,"InChI=1S/C14H25NO3/c1-5-18-14(17)15-13(16)12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H,15,16,17)/t10-,11+,12-/m1/s1",CCOC(=O)NC(=O)[C@@H]1C[C@@H](CC[C@H]1C(C)C)C,AOTWCRSILVRYCS-GRYCIOLGSA-N,4,3.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
56929881,Annonamine,296.4,C19H22NO2,"InChI=1S/C19H21NO2/c1-20(2)9-8-13-11-16(21)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/p+1/t15-/m1/s1",C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC=CC=C43)OC)O)C,WWSQXPANNACSIL-OAHLLOKOSA-O,3,3.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
56935196,"N-(4alpha-Phenyl-1,2,3,4-tetrahydronaphthalene-2alpha-yl)propanamide",279.4,C19H21NO,"InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)/t16-,18+/m0/s1",CCC(=O)N[C@@H]1C[C@@H](C2=CC=CC=C2C1)C3=CC=CC=C3,RCYLUNPFECYGDW-FUHWJXTLSA-N,8,3.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
56935581,"2-(3-Fluoro-[4-11C]tolyl)-4,5-dihydro-1H-imidazole",177.21,C10H11FN2,"InChI=1S/C10H11FN2/c1-7-2-3-8(6-9(7)11)10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H,12,13)/i1-1",[11CH3]C1=C(C=C(C=C1)C2=NCCN2)F,KALBCZISKISWJH-BJUDXGSMSA-N,4,1.3,2,NA,2,1,NA,NA,NA,NA,191,NA,191,96,NA,NA,NA,NA,3,5
56935879,Ox-LGD2,366.4,C20H30O6,"InChI=1S/C20H30O6/c1-3-4-7-10-15(21)13-14-17-16(19(24)26-20(17,2)25)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/b8-5-,14-13+/t15-,20?/m0/s1",CCCCC[C@@H](/C=C/C1=C(C(=O)OC1(C)O)C/C=C\\CCCC(=O)O)O,RAQOIYLDXSAKSS-DPLATEDBSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56935895,"(3R,8S,9E)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+/t16-,17+/m1/s1",CCCCCCC/C=C/[C@@H](C#CC#C[C@@H](C=C)O)O,QWCNQXNAFCBLLV-KPJVXMDVSA-N,3,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
56940925,"4-Pyrimidinamine, N-(1R,2R,4S)-bicyclo(2.2.1)hept-2-yl-2-methyl-5-(4-(trifluoromethyl)phenyl)-",347.4,C19H20F3N3,"InChI=1S/C19H20F3N3/c1-11-23-10-16(13-4-6-15(7-5-13)19(20,21)22)18(24-11)25-17-9-12-2-3-14(17)8-12/h4-7,10,12,14,17H,2-3,8-9H2,1H3,(H,23,24,25)/t12-,14+,17+/m0/s1",CC1=NC=C(C(=N1)N[C@@H]2C[C@H]3CC[C@@H]2C3)C4=CC=C(C=C4)C(F)(F)F,ADHZHPOKTRHZGT-DXCKQFNASA-N,6,5.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
56944144,Lemborexant,410.4,C22H20F2N4O2,"InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)/t18-,22+/m0/s1",CC1=NC(=NC=C1OC[C@]2(C[C@H]2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C,MUGXRYIUWFITCP-PGRDOPGGSA-N,13,3.2,5,3,NA,NA,NA,1,NA,NA,380,228,NA,NA,NA,76,NA,NA,3,9
56944384,"6-Chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide",522.1,C24H25ClFN3O3S2,"InChI=1S/C24H25ClFN3O3S2/c25-18-4-3-17-13-23(33-22(17)14-18)34(30,31)27-9-1-2-10-29-11-7-16(8-12-29)24-20-6-5-19(26)15-21(20)32-28-24/h3-6,13-16,27H,1-2,7-12H2",C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCCNS(=O)(=O)C4=CC5=C(S4)C=C(C=C5)Cl,ZMIWRRKLVCCVBJ-UHFFFAOYSA-N,6,5.8,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
56947150,Saxitoxin,299.29,C10H17N7O4,"InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1",C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)N)N,RPQXVSUAYFXFJA-HGRQIUPRSA-N,13,-4.6,NA,1,NA,1,NA,4,1,NA,NA,58,NA,58,NA,233,58,NA,4,7
56955397,4-Amino-3-[[6-(4-fluoro-2-methylphenyl)pyridin-3-yl]diazenyl]naphthalene-1-sulfonic acid,436.5,C22H17FN4O3S,"InChI=1S/C22H17FN4O3S/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24/h2-12H,24H2,1H3,(H,28,29,30)",CC1=C(C=CC(=C1)F)C2=NC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N,QOLHSSNEBRFIEQ-UHFFFAOYSA-N,1,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
56956304,"5,6-Dimethoxy benzofuranone",194.18,C10H10O4,"InChI=1S/C10H10O4/c1-12-8-3-6-4-10(11)14-7(6)5-9(8)13-2/h3,5H,4H2,1-2H3",COC1=C(C=C2C(=C1)CC(=O)O2)OC,NGHFIZXALYZIIS-UHFFFAOYSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56964346,Pyr3,456.6,C16H11Cl3F3N3O3,"InChI=1S/C16H11Cl3F3N3O3/c1-2-28-15(27)10-7-23-25(12(10)16(20,21)22)9-5-3-8(4-6-9)24-14(26)11(17)13(18)19/h3-7H,2H2,1H3,(H,24,26)",CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)NC(=O)C(=C(Cl)Cl)Cl)C(F)(F)F,RZHGONNSASQOAY-UHFFFAOYSA-N,8,4.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,152,NA,NA,1,2
56965342,Chembl4294949,383.4,C24H21N3O2,"InChI=1S/C24H21N3O2/c1-16-14-27(24(29)20-7-3-2-6-19(16)20)15-17-10-12-18(13-11-17)23(28)26-22-9-5-4-8-21(22)25/h2-13H,1,14-15,25H2,(H,26,28)",C=C1CN(C(=O)C2=CC=CC=C12)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N,GTLTXEIKQVWSRF-UHFFFAOYSA-N,7,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
56965767,"(3beta,20beta)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid",570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23?,24+,27-,30-,31-,32+,33-,34-/m1/s1",C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-SMVPYXKTSA-N,7,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
56965901,"N-(5-(1-(2,6-Dichlorophenyl)-3-(difluoromethyl)-1H-pyrazol-5-yl)thiazol-2-yl)isobutyramide",431.3,C17H14Cl2F2N4OS,"InChI=1S/C17H14Cl2F2N4OS/c1-8(2)16(26)23-17-22-7-13(27-17)12-6-11(15(20)21)24-25(12)14-9(18)4-3-5-10(14)19/h3-8,15H,1-2H3,(H,22,23,26)",CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F,IVUGBSGLHRJSSP-UHFFFAOYSA-N,8,5.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
56967992,3-Hydroxyevodiamine,319.4,C19H17N3O2,"InChI=1S/C19H17N3O2/c1-21-16-7-6-11(23)10-14(16)19(24)22-9-8-13-12-4-2-3-5-15(12)20-17(13)18(21)22/h2-7,10,18,20,23H,8-9H2,1H3",CN1C2C3=C(CCN2C(=O)C4=C1C=CC(=C4)O)C5=CC=CC=C5N3,HJMRPVURQRIKJZ-UHFFFAOYSA-N,7,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
56972151,8-(3-Chlorostyryl)caf-feine,330.77,C16H15ClN4O2,"InChI=1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-13-14(19)20(2)16(23)21(3)15(13)22/h4-9H,1-3H3/b8-7+",CN1C(=NC2=C1N(C(=O)N(C2=O)C)C)/C=C/C3=CC(=CC=C3)Cl,MHYRUZOJQQLLQS-BQYQJAHWSA-N,3,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
56972208,Astressin2B trifluoroacetate salt,4042,C183H307N49O53,"InChI=1S/C183H307N49O53/c1-26-30-47-106(203-151(256)107(48-34-39-70-184)204-155(260)112(53-44-75-198-181(194)195)209-169(274)125(80-96(13)14)227-179(284)182(24,87-97(15)16)231-175(280)127(82-105-89-196-91-199-105)222-170(275)126(81-104-45-32-31-33-46-104)221-174(279)132(90-233)226-168(273)124(79-95(11)12)220-173(278)130(85-143(249)250)201-103(23)234)163(268)228-146(100(20)28-3)178(283)216-120(61-69-142(247)248)164(269)229-147(101(21)29-4)177(282)215-119(60-68-141(245)246)161(266)207-109(50-36-41-72-186)153(",CCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](,IVIBPRHVUKMKSX-XJYAKNQHSA-N,3,-15.4,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
56973690,"(4Ar,6R,7S)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",329.21,C10H12N5O6P,"InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7?,10-/m1/s1",C1[C@@H]2C([C@@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O1)O,IVOMOUWHDPKRLL-PKJMTWSGSA-N,2,-2.6,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
56987264,"Iodobenzyl-1,3 propanediamine",290.14,C10H15IN2,"InChI=1S/C10H15IN2/c11-10(13,6-7-12)8-9-4-2-1-3-5-9/h1-5H,6-8,12-13H2",C1=CC=C(C=C1)CC(CCN)(N)I,KCTVAKSCZZODFE-UHFFFAOYSA-N,2,1.3,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
57059112,"(2R)-3-[(2S,6R,8S,11R)-2-[(2R)-4-[(2S,2'R,4R,4As,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)C=C[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-JGAYSDMHSA-N,10,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
57079521,H-Cys(1)-D-Tyr-D-aIle-D-Gln-Asn-Cys(1)-D-Pro-D-Arg-Gly-NH2,1050.2,C43H67N15O12S2,"InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24-,25+,26+,27+,28-,29-,30+,34+/m0/s1",CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCC[C@@H]3C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,OXDZADMCOWPSOC-DNACAAMISA-N,5,-5.1,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,NA,1,1
57082085,Non-sulfonylurea,250.36,C10H22N2O3S,"InChI=1S/C10H22N2O3S/c1-2-3-4-5-6-7-8-9-16(14,15)12-10(11)13/h2-9H2,1H3,(H3,11,12,13)",CCCCCCCCCS(=O)(=O)NC(=O)N,BNYHRGTXRPWASY-UHFFFAOYSA-N,2,2.5,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
57086633,"5,6-Dihydro-1H-indole",119.16,C8H9N,"InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h3-6,9H,1-2H2",C1CC=C2C(=C1)C=CN2,IWHLQVYDCVARSF-UHFFFAOYSA-N,4,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
57090162,"Resiniferatoxin, 98+%, high purity",628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27?,30?,33?,34-,35-,36+,37-/m1/s1",C[C@@H]1C[C@]2(C3C4[C@]1(C5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@@](O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-BWVJFJMLSA-N,6,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
57104012,N-Propynyl-2-phenylethylamine,159.23,C11H13N,"InChI=1S/C11H13N/c1-2-9-12-10-8-11-6-4-3-5-7-11/h3-7,12H,8,10H2,1H3",CC#CNCCC1=CC=CC=C1,SSCHZOMNWLPYEA-UHFFFAOYSA-N,2,3.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
57182275,"(1R,4S,5'S,6R,6'R,8R,12S,13S,20R,21R,24S)-6'-[(2R)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25-,26+,28+,30+,31+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47-,48-/m1/s1",CC[C@@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C,AZSNMRSAGSSBNP-NQSNVJSVSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
57209407,10-n-Nonyl acridine,307.5,C22H29N,"InChI=1S/C22H29N/c1-2-3-4-5-6-7-12-17-23-21-15-10-8-13-19(21)18-20-14-9-11-16-22(20)23/h8-11,13-16H,2-7,12,17-18H2,1H3",CCCCCCCCCN1C2=CC=CC=C2CC3=CC=CC=C31,GQAQUPJHUOHFJG-UHFFFAOYSA-N,2,8.6,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
57257887,"Morphinan-3-ol, (9alpha,13alpha,14alpha)-",243.34,C16H21NO,"InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13?,15-,16-/m1/s1",C1CC[C@@]23CCN[C@@H](C2C1)CC4=C3C=C(C=C4)O,IYNWSQDZXMGGGI-GNHXQJIDSA-N,4,2.6,NA,NA,NA,3,NA,2,1,NA,NA,NA,NA,245,NA,163,82,NA,3,6
57310974,Fluorovinyloxyacetamide,119.09,C4H6FNO2,"InChI=1S/C4H6FNO2/c5-1-2-8-3-4(6)7/h1-2H,3H2,(H2,6,7)",C(C(=O)N)OC=CF,ZJWVLBKYLZWTTP-UHFFFAOYSA-N,2,-0.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,1,3
57318348,Trihydroxychalcone,256.25,C15H12O4,"InChI=1S/C15H12O4/c16-12(10-4-2-1-3-5-10)8-6-11-7-9-13(17)15(19)14(11)18/h1-9,17-19H",C1=CC=C(C=C1)C(=O)C=CC2=C(C(=C(C=C2)O)O)O,SERQFHAVLYPAHE-UHFFFAOYSA-N,2,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
57328392,2-(Benzooxazol-2-ylamino)-4-(4-fluorophenyl)pyrimidine-5-carbonitrile,331.3,C18H10FN5O,"InChI=1S/C18H10FN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)",C1=CC=C2C(=C1)N=C(O2)NC3=NC=C(C(=N3)C4=CC=C(C=C4)F)C#N,OBFRNKSPNQSVFR-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
57329464,"3-Methoxythietane 1,1-dioxide",136.17,C4H8O3S,"InChI=1S/C4H8O3S/c1-7-4-2-8(5,6)3-4/h4H,2-3H2,1H3",COC1CS(=O)(=O)C1,CEMACDJUDPLELS-UHFFFAOYSA-N,2,-0.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
57336511,Decanoyl-Trp-Asn-Asp-DL-xiThr(1)-Gly-D-Orn-DL-Asp-D-Ala-Asp-Gly-DL-Ser-Glu(3S-Me)-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-FFVKDPQBSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
57336782,Unii-gkk5LY2uei,502.9,C24H18ClF3N4O3,"InChI=1S/C24H18ClF3N4O3/c25-21-6-5-19(10-20(21)24(26,27)28)35-18-3-1-15(2-4-18)7-8-34-23-31-13-17(22(33)32-23)9-16-11-29-14-30-12-16/h1-6,10-14H,7-9H2,(H,31,32,33)",C1=CC(=CC=C1CCOC2=NC=C(C(=O)N2)CC3=CN=CN=C3)OC4=CC(=C(C=C4)Cl)C(F)(F)F,DRACNSAQZFZUKW-UHFFFAOYSA-N,7,4.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57340686,Jnk-IN-8,507.6,C29H29N7O2,"InChI=1S/C29H29N7O2/c1-20-17-24(11-12-25(20)34-29-31-15-13-26(35-29)22-8-5-14-30-19-22)33-28(38)21-7-4-9-23(18-21)32-27(37)10-6-16-36(2)3/h4-15,17-19H,16H2,1-3H3,(H,32,37)(H,33,38)(H,31,34,35)/b10-6+",CC1=C(C=CC(=C1)NC(=O)C2=CC(=CC=C2)NC(=O)/C=C/CN(C)C)NC3=NC=CC(=N3)C4=CN=CC=C4,GJFCSAPFHAXMSF-UXBLZVDNSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
57346845,"Pyrazolo[1,5-a]quinoxalin-4(5H)-one",185.18,C10H7N3O,"InChI=1S/C10H7N3O/c14-10-9-5-6-11-13(9)8-4-2-1-3-7(8)12-10/h1-6H,(H,12,14)",C1=CC=C2C(=C1)NC(=O)C3=CC=NN23,BNKZAGNSCZCLIN-UHFFFAOYSA-N,3,1.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
57350278,3H-Dopamine,155.19,C8H13NO2,"InChI=1S/C8H13NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,8,10-11H,3-5,9H2",C1C(C(=CC=C1CCN)O)O,UCTMLZBVNPSJHC-UHFFFAOYSA-N,2,-0.7,5,1,2,48,1,13,22,NA,311,62,124,2983,62,808,1367,NA,7,92
57353643,"2-[5-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxy-2-pyrrolylidene]indole",317.4,C20H19N3O,"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3",CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C,CVCLJVVBHYOXDC-UHFFFAOYSA-N,9,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
57367819,(RS)-alpha-Cyclopropyl-4-phosphonophenylglycine,271.21,C11H14NO5P,"InChI=1S/C11H14NO5P/c13-11(14)10(7-1-2-7)12-8-3-5-9(6-4-8)18(15,16)17/h3-7,10,12H,1-2H2,(H,13,14)(H2,15,16,17)",C1CC1C(C(=O)O)NC2=CC=C(C=C2)P(=O)(O)O,ZSLBCRWQPHGVPR-UHFFFAOYSA-N,4,0.3,NA,NA,NA,5,NA,1,2,NA,NA,NA,NA,391,NA,78,157,NA,3,8
57369377,Phosphatidylethanol,703,C39H75O8P,"InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/t37-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCCC=CCCCCCCCC,JCABVIFDXFFRMT-DIPNUNPCSA-N,4,14,3,NA,NA,NA,NA,1,NA,NA,189,NA,NA,NA,NA,63,NA,NA,2,4
57369551,beta-Bungarotoxin,895.1,C50H70O14,"InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1",C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(CC=C[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@@H](O2)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C,LYTCVQQGCSNFJU-PJLYXUTNSA-N,4,3.7,1,1,NA,1,NA,2,NA,NA,68,68,NA,68,NA,137,NA,NA,4,5
57369742,C24:1 Ceramide,648.1,C42H81NO3,"InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1",CCCCCCCCCCCCCC=C[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O,VJSBNBBOSZJDKB-WVILEFPPSA-N,1,16.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
57375575,"1-[4-Methoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone",328.31,C15H20O8,"InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12+,13+,14-,15-/m1/s1",CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O,AVIUTYMRHHBXPB-GZBLMMOJSA-N,1,-0.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
57376411,Trachyloban-19-oic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)/t12-,13+,14+,15+,17-,18+,19-,20+/m1/s1",C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C)(C)C(=O)O,FLGAFUAMEXILLB-BCXNIRJGSA-N,3,5.6,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
57378128,alpha-Dihydrotetrabenazine,319.4,C19H29NO3,"InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16?,17+/m0/s1",CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@H]1O)OC)OC,WEQLWGNDNRARGE-DRXWIORDSA-N,4,3.2,NA,NA,3,2,1,NA,2,NA,NA,NA,269,179,90,NA,179,NA,4,8
57381425,N-Hydroxy-2-[(1-phenylcyclopropyl)amino]-5-pyrimidinecarboxamide,270.29,C14H14N4O2,"InChI=1S/C14H14N4O2/c19-12(18-20)10-8-15-13(16-9-10)17-14(6-7-14)11-4-2-1-3-5-11/h1-5,8-9,20H,6-7H2,(H,18,19)(H,15,16,17)",C1CC1(C2=CC=CC=C2)NC3=NC=C(C=N3)C(=O)NO,LIIWIMDSZVNYHY-UHFFFAOYSA-N,7,1.1,1,NA,NA,NA,NA,2,NA,NA,84,NA,NA,NA,NA,167,NA,NA,2,3
57382288,2-((1-(3-Fluorophenyl)cyclohexyl)amino)-N-hydroxypyrimidine-5-carboxamide,330.36,C17H19FN4O2,"InChI=1S/C17H19FN4O2/c18-14-6-4-5-13(9-14)17(7-2-1-3-8-17)21-16-19-10-12(11-20-16)15(23)22-24/h4-6,9-11,24H,1-3,7-8H2,(H,22,23)(H,19,20,21)",C1CCC(CC1)(C2=CC(=CC=C2)F)NC3=NC=C(C=N3)C(=O)NO,IYBURCQQEUNLDL-UHFFFAOYSA-N,7,2.5,2,NA,NA,1,NA,2,NA,NA,186,NA,NA,93,NA,186,NA,NA,3,5
57384025,Azaphilone,386.4,C21H22O7,"InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m0/s1",C/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C3=C(C=C(C=C3C)O)O)(C)O,HNVJWWBKFFDQAA-NRKPLWJESA-N,6,2.6,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,77,NA,NA,2,3
57391102,"(R)-Ethyl 3-(2-methylbenzamido)-1,4'-bipiperidine-1'-carboxylate",373.5,C21H31N3O3,"InChI=1S/C21H31N3O3/c1-3-27-21(26)23-13-10-18(11-14-23)24-12-6-8-17(15-24)22-20(25)19-9-5-4-7-16(19)2/h4-5,7,9,17-18H,3,6,8,10-15H2,1-2H3,(H,22,25)/t17-/m1/s1",CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CC=CC=C3C,NYDGEZQQIMDHCY-QGZVFWFLSA-N,6,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57391708,Unii-6wkc8VL781,331.4,C20H26FNO2,"InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16-,17+,18+,19-/m0/s1",CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C/C=C/CF,XZWRXMFAFBSAJC-BFKYMBCJSA-N,6,3.6,NA,NA,NA,3,NA,2,NA,NA,NA,NA,NA,273,NA,182,NA,NA,2,5
57393919,N-Monomethyl L-Arginine,202.25,C8H18N4O2,"InChI=1S/C8H18N4O2/c1-11-8(10)12-5-3-4-6(9)7(13)14-2/h6H,3-5,9H2,1-2H3,(H3,10,11,12)/t6-/m0/s1",CN=C(N)NCCC[C@@H](C(=O)OC)N,QSCWCVPGABUFIS-LURJTMIESA-N,6,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
57394020,Ethyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate,437.9,C20H24ClN3O4S,"InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3",CCOC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-],MMJJNHOIVCGAAP-UHFFFAOYSA-N,8,4.4,2,NA,NA,NA,NA,2,NA,NA,150,NA,NA,NA,NA,150,NA,NA,2,4
57394021,"1-Pyrrolidinecarboxamide, 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-n-pentyl-",479,C23H31ClN4O3S,"InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29)",CCCCCNC(=O)N1CCC(C1)CN(CC2=CC=C(C=C2)Cl)CC3=CC=C(S3)[N+](=O)[O-],PPUYOYQTTWJTIU-UHFFFAOYSA-N,8,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
57395308,"(4E,6Z,8S,9S,10E,12R,13S,14S,16R)-19-{[2-(Dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20-,25+,26+,28+,30+/m1/s1",C[C@H]1C[C@@H]([C@H]([C@@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC,KUFRQPKVAWMTJO-UEMAMXQXSA-N,3,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
57396771,Ganoderic Acid C2,518.7,C30H46O7,"InChI=1S/C30H46O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21-23,32,34-35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21+,22+,23+,28+,29-,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O,RERVSJVGWKIGTJ-RQLZKMEDSA-N,7,2.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
57396865,Florbetapir,360.4,C20H25FN2O3,"InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+",CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCCF,YNDIAUKFXKEXSV-NSCUHMNNSA-N,9,3.5,406,180,NA,9,1,66,3,11,24445,10838,NA,542,60,3974,181,662,7,676
57396921,Ganoderic Acid C6,530.6,C30H42O8,"InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,17-,19+,20+,25-,28+,29+,30+/m1/s1",C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,BTYTWXWAFWKSTA-YBFNEQRTSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57402629,Methyl ganoderate A acetonide,570.8,C34H50O7,"InChI=1S/C34H50O7/c1-18(13-20(35)14-19(2)29(38)39-10)21-15-26-34(9)28-23(40-31(5,6)41-26)16-24-30(3,4)25(37)11-12-32(24,7)27(28)22(36)17-33(21,34)8/h18-19,21,23-24,26H,11-17H2,1-10H3/t18-,19-,21-,23+,24+,26+,32+,33-,34+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1C[C@H]2[C@@]3([C@@]1(CC(=O)C4=C3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)OC(O2)(C)C)C)C,UPFROXHCAPHGNO-MHOQKGQJSA-N,5,4.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
57403080,Viscosalactone B,488.6,C28H40O7,"InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)O)C)O5)C)CO,WVMINIQLCDVTLH-IVFYTCICSA-N,5,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
57404062,"[(4E,6Z,10E,12S,13R,16R)-19-[2-(Dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25?,26?,28-,30?/m1/s1",C[C@H]1CC([C@@H]([C@H](/C=C(/C(C(/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC,KUFRQPKVAWMTJO-YTGXWJMDSA-N,4,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
57404276,Vps34-IN-1,425.9,C21H24ClN7O,"InChI=1S/C21H24ClN7O/c1-21(2,30)12-26-19-25-11-15(17(29-19)9-13-3-4-13)16-6-8-24-20(28-16)27-14-5-7-23-18(22)10-14/h5-8,10-11,13,30H,3-4,9,12H2,1-2H3,(H,25,26,29)(H,23,24,27,28)",CC(C)(CNC1=NC=C(C(=N1)CC2CC2)C3=NC(=NC=C3)NC4=CC(=NC=C4)Cl)O,AWNXKZVIZARMME-UHFFFAOYSA-N,7,3.6,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
57404290,(+/-)-Lanabecestat,412.5,C26H28N4O,"InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)",CC#CC1=CC(=CN=C1)C2=CC3=C(CC4(C35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2,WKDNQONLGXOZRG-UHFFFAOYSA-N,9,3,12,2,NA,NA,NA,3,NA,NA,1010,168,NA,NA,NA,252,NA,NA,3,17
57406537,"2(1H)-Pyridinone, 5-[(1R)-3-amino-4-fluoro-1-[3-[5-(1-propyn-1-yl)-3-pyridinyl]phenyl]-1H-isoindol-1-yl]-1-ethyl-3-methyl-",476.5,C30H25FN4O,"InChI=1S/C30H25FN4O/c1-4-8-20-14-22(17-33-16-20)21-9-6-10-23(15-21)30(24-13-19(3)29(36)35(5-2)18-24)25-11-7-12-26(31)27(25)28(32)34-30/h6-7,9-18H,5H2,1-3H3,(H2,32,34)/t30-/m0/s1",CCN1C=C(C=C(C1=O)C)[C@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC=CC(=C4)C5=CN=CC(=C5)C#CC,TUGLMYZSOPKJOA-PMERELPUSA-N,9,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57406853,Unii-Q8MI0X869M,727.8,C38H48Cl2N4O4S,"InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1",CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)C5=CC=C(C=C5)Cl,QBGKPEROWUKSBK-QPPIDDCLSA-N,10,7.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
57409550,Claulansine F,307.3,C19H17NO3,"InChI=1S/C19H17NO3/c1-19(2)7-6-13-17-15(8-11(10-21)18(13)23-19)14-9-12(22-3)4-5-16(14)20-17/h4-10,20H,1-3H3",CC1(C=CC2=C(O1)C(=CC3=C2NC4=C3C=C(C=C4)OC)C=O)C,QBWFLAHUWCLAKK-UHFFFAOYSA-N,5,3.7,2,1,NA,NA,NA,2,NA,NA,177,89,NA,NA,NA,177,NA,NA,3,5
57409879,Feddeiketone B,226.23,C11H14O5,"InChI=1S/C11H14O5/c1-15-10-6-7(8(13)3-4-12)5-9(14)11(10)16-2/h5-6,12,14H,3-4H2,1-2H3",COC1=CC(=CC(=C1OC)O)C(=O)CCO,GEBWXMCCQWXQLP-UHFFFAOYSA-N,1,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
57417072,"[(2R,3S,4R,5R,6S)-3,4,5-Triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate",364.37,C14H20O9S,"InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10-,11+,12-,13-,14+/m1/s1",CC(=O)OC[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)S)OC(=O)C)OC(=O)C)OC(=O)C,SFOZKJGZNOBSHF-ITGHMWBKSA-N,0,1,2,1,NA,2,NA,13,1,NA,112,56,NA,112,NA,728,56,NA,5,19
57417187,"(5R)-N-[(2S)-4-Amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-5-methylheptanamide",1155.4,C52H98N16O13,"InChI=1S/C52H98N16O13/c1-9-29(6)11-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-27(2)3)66-50(79)39(26-28(4)5)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1",CC[C@@H](C)CCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O,YKQOSKADJPQZHB-XIVCCLANSA-N,12,-3.3,1,NA,NA,NA,NA,1,NA,NA,46,NA,NA,NA,NA,46,NA,NA,2,2
57417249,"Thieno[3,2-d]pyrimidine-4-methanone",164.19,C7H4N2OS,InChI=1S/C7H4N2OS/c10-3-6-7-5(1-2-11-7)8-4-9-6/h1-4H,C1=CSC2=C1N=CN=C2C=O,DINIHJPEUOHBQX-UHFFFAOYSA-N,3,0.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
57417283,"(4Z,18Z,20Z)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18-",CCC\\1CCC2C(C(C(C3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)/C=C\\C(C(C(C(=O)C(C(C(C(=O)C(C(C(C/C=C\\C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-YNZHUHFTSA-N,6,7.1,15,NA,4,15,1,25,2,NA,825,NA,220,825,55,1375,110,NA,6,62
57429928,4-Hydroxynonenol,158.24,C9H18O2,"InChI=1S/C9H18O2/c1-2-3-4-6-9(11)7-5-8-10/h5,8-11H,2-4,6-7H2,1H3/b8-5+",CCCCCC(C/C=C/O)O,TWJPSNFPBZSAEJ-VMPITWQZSA-N,2,2.3,1,NA,NA,NA,NA,2,NA,NA,81,NA,NA,NA,NA,161,NA,NA,2,3
57431238,Picogreen,552.8,C34H42N5S,"InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1",CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C,ZYFVNVRFVHJEIU-UHFFFAOYSA-N,4,7.7,NA,NA,1,1,NA,2,NA,NA,NA,NA,67,67,NA,134,NA,NA,3,4
57448758,"(3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-Octahydroxy-3-[(1S)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one",654.8,C35H58O11,"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31+,32+,33+,34-/m1/s1",CCCCC[C@@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O,IMQSIXYSKPIGPD-NKYUYKLDSA-N,3,3.2,12,17,NA,2,NA,38,1,NA,697,988,NA,116,NA,2209,58,NA,5,70
57448928,(E)-2-((2-((3-(Dimethylamino)propyl)(propyl)amino)-1-phenylquinolin-4(1H)-ylidene)methyl)-3-methylbenzo[d]thiazol-3-ium,509.7,C32H37N4S,"InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1",CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)/C=C\\3/N(C4=CC=CC=C4S3)C)C5=CC=CC=C5,CGNLCCVKSWNSDG-UHFFFAOYSA-N,5,8.2,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
57449274,Formylcytosine,139.11,C5H5N3O2,"InChI=1S/C5H5N3O2/c6-4-1-2-8(3-9)5(10)7-4/h1-3H,(H2,6,7,10)",C1=CN(C(=O)N=C1N)C=O,HWUXRPUNQSGFKH-UHFFFAOYSA-N,2,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
57449402,Hydroxymethylcarbonyl,59.04,C2H3O2,"InChI=1S/C2H3O2/c3-1-2-4/h3H,1H2",C([C]=O)O,JSBBMMHTNIUVTC-UHFFFAOYSA-N,1,-0.9,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
57453752,Tyrosyl,164.18,C9H10NO2,"InChI=1S/C9H10NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5,10H2/t8-/m0/s1",C1=CC(=CC=C1C[C@@H]([C]=O)N)O,CEANQMKYBOKBNO-QMMMGPOBSA-N,1,0.5,10,NA,NA,4,NA,25,NA,NA,576,NA,NA,231,NA,1441,NA,NA,3,39
57458936,H-DL-Cys(1)-DL-Cys(2)-DL-Glu-DL-Tyr-DL-Cys(3)-DL-Cys(1)-DL-Asn-DL-Pro-DL-Ala-DL-Cys(2)-DL-xiThr-Gly-DL-Cys(3)-DL-Tyr-OH,1526.8,C59H79N15O21S6,"InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,",CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=O)C(NC2=O)C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)N)C(=O)NC(C(=O)N5CCCC5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O,KXGCNMMJRFDFNR-UHFFFAOYSA-N,10,-6.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,2,2
57461899,2-Styrylmaleic acid,218.2,C12H10O4,"InChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,10-8-",C1=CC=C(C=C1)/C=C/C(=C/C(=O)O)/C(=O)O,DTCCVIYSGXONHU-QDJLDCPTSA-N,2,1.8,NA,NA,1,2,NA,1,NA,NA,NA,NA,78,157,NA,78,NA,NA,3,4
57461922,Prolyl,98.12,C5H8NO,"InChI=1S/C5H8NO/c7-4-5-2-1-3-6-5/h5-6H,1-3H2/t5-/m0/s1",C1C[C@H](NC1)[C]=O,PQJJPMUXPWHMDX-YFKPBYRVSA-N,1,-0.2,142,11,9,26,NA,115,3,2,7055,547,447,1292,NA,5714,149,99,7,308
57470835,Azocol,129.199,C7H15NO,"InChI=1S/C7H15NO/c9-8-6-4-2-1-3-5-7-8/h9H,1-7H2",C1CCCN(CCC1)O,SYZJDGAOLGLIDX-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57474141,Phospho pantothenate,299.21,C9H18NO8P,"InChI=1S/C9H18NO8P/c1-9(2,5-11)7(13)8(14)10-4-3-6(12)18-19(15,16)17/h7,11,13H,3-5H2,1-2H3,(H,10,14)(H2,15,16,17)/t7-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCC(=O)OP(=O)(O)O)O,PILWFRMTLFRSOD-ZETCQYMHSA-N,2,-2.4,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,83,NA,83,83,NA,3,3
57489663,Panaquinquecol 6,318.4,C19H26O4,"InChI=1S/C19H26O4/c1-4-6-7-8-9-13-18-19(23-18)17(22-15(3)20)14-11-10-12-16(21)5-2/h5,16-19,21H,2,4,6-9,13H2,1,3H3",CCCCCCCC1C(O1)C(C#CC#CC(C=C)O)OC(=O)C,GWHBQXMCXHWXBO-UHFFFAOYSA-N,6,3.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57501312,Cysteinyl,104.15,C3H6NOS,"InChI=1S/C3H6NOS/c4-3(1-5)2-6/h3,6H,2,4H2/t3-/m1/s1",C([C@@H]([C]=O)N)S,ZUQNNOSSPNZNBT-GSVOUGTGSA-N,1,-0.9,19,3,5,25,NA,40,4,NA,976,154,257,1284,NA,2054,205,NA,6,96
57502109,"4,6-Bis(methylamino)-2-(isopropylamino)-s-triazine",196.25,C8H16N6,"InChI=1S/C8H16N6/c1-5(2)11-8-13-6(9-3)12-7(10-4)14-8/h5H,1-4H3,(H3,9,10,11,12,13,14)",CC(C)NC1=NC(=NC(=N1)NC)NC,QHXIQBNUQFLDAB-UHFFFAOYSA-N,2,1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
57504119,"2,3-Dihydro-1H-pyrrolo[3,4-b]quinolin-1-one",184.19,C11H8N2O,"InChI=1S/C11H8N2O/c14-11-8-5-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-5H,6H2,(H,12,14)",C1C2=NC3=CC=CC=C3C=C2C(=O)N1,PSNUYPYQLUDOMG-UHFFFAOYSA-N,3,1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57506220,15alpha-Stemmadenine,354.4,C21H26N2O3,"InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1",C/C=C\\1/CN2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC,MBXJCHZRHROMQA-OSZHWHEXSA-N,4,1.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
57506227,"(1S,2R,3R,4S,5S,6S,8S,9S,10R,13S,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-OGVVJMRYSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
57507834,"[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11-,17-15?,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)\\C,NZCRJKRKKOLAOJ-CPJOEXDVSA-N,10,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
57509234,"(2R,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-4-one",246.35,C15H22N2O,"InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11?,12?,14-,15+/m0/s1",C1CCN2CC3CC([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4,HQSKZPOVBDNEGN-CXTZMWEQSA-N,3,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,1,1
57515973,"(1S,4S,7Z,10S,16Z,21R)-7-Ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone",540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19-,20+/m1/s1",C/C=C\\1/C(=O)N[C@H](C(=O)O[C@H]/2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-QDBHDZETSA-N,12,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
57519510,CID 57519510,490.6,C28H26N8O,"InChI=1S/C28H26N8O/c1-20-5-6-22(18-30-20)27-31-19-36(34-27)24-9-7-23(8-10-24)32-28-29-12-11-26(33-28)21-3-2-4-25(17-21)35-13-15-37-16-14-35/h2-12,17-19H,13-16H2,1H3,(H,29,32,33)",CC1=NC=C(C=C1)C2=NN(C=N2)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC(=CC=C5)N6CCOCC6,QDMXVKKPYBGIAS-UHFFFAOYSA-N,6,4.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
57519544,2-(4-(2-Methylpyridin-4-yl)phenyl)-N-(4-(pyridin-3-yl)phenyl)acetamide,379.5,C25H21N3O,"InChI=1S/C25H21N3O/c1-18-15-22(12-14-27-18)20-6-4-19(5-7-20)16-25(29)28-24-10-8-21(9-11-24)23-3-2-13-26-17-23/h2-15,17H,16H2,1H3,(H,28,29)",CC1=NC=CC(=C1)C2=CC=C(C=C2)CC(=O)NC3=CC=C(C=C3)C4=CN=CC=C4,KHZOJCQBHJUJFY-UHFFFAOYSA-N,8,4.2,1,NA,NA,1,NA,1,NA,NA,79,NA,NA,79,NA,79,NA,NA,3,3
57520395,"1-(3-Chlorophenethyl)-3-cyclopentylpyrimidine-2,4,6(1H,3H,5H)-trione",334.8,C17H19ClN2O3,"InChI=1S/C17H19ClN2O3/c18-13-5-3-4-12(10-13)8-9-19-15(21)11-16(22)20(17(19)23)14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2",C1CCC(C1)N2C(=O)CC(=O)N(C2=O)CCC3=CC(=CC=C3)Cl,AJKSBVCOTKODMF-UHFFFAOYSA-N,6,3.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,1,2
57520598,4-[[(2R)-1-(1-Benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid,485,C25H25ClN2O4S,"InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1",C[C@@]1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl,MPMKMQHJHDHPBE-RUZDIDTESA-N,9,4.3,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
57521363,Tacrine-6-ferulic acid,473.6,C29H35N3O3,"InChI=1S/C29H35N3O3/c1-35-27-20-21(14-16-26(27)33)15-17-28(34)30-18-8-2-3-9-19-31-29-22-10-4-6-12-24(22)32-25-13-7-5-11-23(25)29/h4,6,10,12,14-17,20,33H,2-3,5,7-9,11,13,18-19H2,1H3,(H,30,34)(H,31,32)/b17-15+",COC1=C(C=CC(=C1)/C=C/C(=O)NCCCCCCNC2=C3CCCCC3=NC4=CC=CC=C42)O,KKKODFFFJFQMSI-BMRADRMJSA-N,6,5.8,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
57524523,Jbpos-0101,229.66,C10H12ClNO3,"InChI=1S/C10H12ClNO3/c1-6(15-10(12)14)9(13)7-4-2-3-5-8(7)11/h2-6,9,13H,1H3,(H2,12,14)/t6-,9+/m0/s1",C[C@@H]([C@H](C1=CC=CC=C1Cl)O)OC(=O)N,TZOWVYPYWJLZTK-IMTBSYHQSA-N,5,1.4,2,NA,NA,NA,NA,2,NA,NA,191,NA,NA,NA,NA,191,NA,NA,2,4
57553390,"5-(6-{[Tert-Butyl(dimethyl)silyl]oxy}-1,3-benzothiazol-2-yl)pyridin-2-amine",357.5,C18H23N3OSSi,"InChI=1S/C18H23N3OSSi/c1-18(2,3)24(4,5)22-13-7-8-14-15(10-13)23-17(21-14)12-6-9-16(19)20-11-12/h6-11H,1-5H3,(H2,19,20)",CC(C)(C)[Si](C)(C)OC1=CC2=C(C=C1)N=C(S2)C3=CN=C(C=C3)N,ANXFFSCEPWNLTC-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57562104,"(1R,2R,4As,8aS)-1-[(1E,3E)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",306.5,C20H34O2,"InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h7-8,10,16-17,21-22H,6,9,11-14H2,1-5H3/b8-7+,15-10+/t16-,17+,19-,20+/m0/s1",C/C(=C\\CO)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C,AFWRJOYNLMVZQO-GMFATLNBSA-N,2,4.9,1,NA,NA,NA,NA,4,NA,NA,64,NA,NA,NA,NA,256,NA,NA,2,5
57668468,4-(Triphenylsilyl)phenyldiphenylphosphine oxide,536.7,C36H29OPSi,"InChI=1S/C36H29OPSi/c37-38(30-16-6-1-7-17-30,31-18-8-2-9-19-31)32-26-28-36(29-27-32)39(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35/h1-29H",C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=C(C=C4)P(=O)(C5=CC=CC=C5)C6=CC=CC=C6,TXBFHHYSJNVGBX-UHFFFAOYSA-N,2,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
57736395,"(9Z,14Z)-2,3,7,8,12,13,17,18,19,22-Decahydro-1H-corrin",306.4,C19H22N4,"InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10?,15-11-",C1CC2=NC1C3CCC(=N3)/C=C\\4/CCC(=N4)/C=C\\5/CCC(=C2)N5,PXOPDYTVWWQZEK-OHNXVMIKSA-N,4,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
57777194,Prosapogenin A2; Sanchinoside B2; Sanchinoside Rh1,638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,33-,34-,35-,36+/m1/s1",CC(=CCC[C@@](C)(C1CC[C@@]2(C1C(CC3[C@]2(CC(C4[C@@]3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-SQQLVIDKSA-N,5,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
57806861,Oboc1=CC=CC=C1,120.92,C6H6BO2,"InChI=1S/C6H6BO2/c8-7-9-6-4-2-1-3-5-6/h1-5,8H",[B](O)OC1=CC=CC=C1,GWHADAVEKIPXMQ-UHFFFAOYSA-N,1,NULL,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
57827330,Elenbecestat,437.4,C19H18F3N5O2S,"InChI=1S/C19H18F3N5O2S/c1-9-12-7-30-18(23)27-19(12,8-29-9)11-4-10(2-3-13(11)20)26-17(28)15-6-24-14(5-25-15)16(21)22/h2-6,9,12,16H,7-8H2,1H3,(H2,23,27)(H,26,28)/t9-,12-,19-/m1/s1",C[C@@H]1[C@H]2CSC(=N[C@]2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(N=C4)C(F)F)F)N,AACUJFVOHGRMTR-DPXNYUHVSA-N,7,1.4,9,2,NA,NA,NA,5,NA,NA,768,171,NA,NA,NA,426,NA,NA,3,16
57903317,"Prosta-5,13,17-trien-1-oic acid, 9,15-dihydroxy-11-oxo-, (5Z,9alpha,13E,15S,17Z)-",350.4,C20H30O5,"InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/b6-3-,7-4-,13-12+/t15?,16?,17-,18?/m1/s1",CC/C=C\\CC(/C=C/[C@@H]1C(C(CC1=O)O)C/C=C\\CCCC(=O)O)O,ANOICLBSJIMQTA-JXOOWZGBSA-N,4,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
57920540,"Thieno[3,2-b]pyridin-2-amine",150.2,C7H6N2S,"InChI=1S/C7H6N2S/c8-7-4-5-6(10-7)2-1-3-9-5/h1-4H,8H2",C1=CC2=C(C=C(S2)N)N=C1,BLSWGDUCSOLUNT-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
57987388,"(2S,4R)-1-((1R)-1-(4-Chlorophenyl)-4-methylpentyl)-2-(4-(trifluoromethyl)phenyl)piperidine-4-acetic acid",482,C26H31ClF3NO2,"InChI=1S/C26H31ClF3NO2/c1-17(2)3-12-23(19-6-10-22(27)11-7-19)31-14-13-18(16-25(32)33)15-24(31)20-4-8-21(9-5-20)26(28,29)30/h4-11,17-18,23-24H,3,12-16H2,1-2H3,(H,32,33)/t18-,23-,24+/m1/s1",CC(C)CC[C@H](C1=CC=C(C=C1)Cl)N2CC[C@H](C[C@H]2C3=CC=C(C=C3)C(F)(F)F)CC(=O)O,VMVWLAPASRQXFL-QFWMQHCXSA-N,7,4.8,5,NA,NA,NA,NA,NA,NA,NA,438,NA,NA,NA,NA,NA,NA,NA,1,5
58012659,"(4R,5S)-5-((2-Aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34?,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1",CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-KBICDWFZSA-N,11,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
58059361,Flutriciclamide,346.4,C20H27FN2O2,"InChI=1S/C20H27FN2O2/c1-4-22(5-2)20(24)14-8-6-9-15-18(14)19-16(23(15)13-12-21)10-7-11-17(19)25-3/h7,10-11,14H,4-6,8-9,12-13H2,1-3H3/t14-/m0/s1",CCN(CC)C(=O)[C@H]1CCCC2=C1C3=C(N2CCF)C=CC=C3OC,ZVDVQPLDTTXLKI-AWEZNQCLSA-N,4,3.2,3,1,NA,NA,NA,2,NA,NA,266,89,NA,NA,NA,177,NA,NA,3,6
58078320,d-Vitamin E acetate,472.7,C31H52O3,"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22?,23?,31-/m1/s1",CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C,ZAKOWWREFLAJOT-PDNQPUDYSA-N,6,10.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
58112389,beta-Amino-N-methylalanine,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-6-3(2-5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1",CN[C@@H](CN)C(=O)O,LYESEIVAYITDEH-VKHMYHEASA-N,2,-3.8,NA,2,NA,NA,NA,4,2,NA,NA,177,NA,NA,NA,354,177,NA,3,8
58116861,"Ethyl 2-amino-5-Boc-6,7-dihydro-4H-thieno[3,2-c]pyridine-3-carboxylate",326.4,C15H22N2O4S,"InChI=1S/C15H22N2O4S/c1-5-20-13(18)11-9-8-17(14(19)21-15(2,3)4)7-6-10(9)22-12(11)16/h5-8,16H2,1-4H3",CCOC(=O)C1=C(SC2=C1CN(CC2)C(=O)OC(C)(C)C)N,INAGTRLHTMQLSC-UHFFFAOYSA-N,2,2.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,81,NA,81,81,NA,3,3
58124325,AB-Fubinaca,368.4,C20H21FN4O2,"InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1",CC(C)[C@@H](C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F,AKOOIMKXADOPDA-KRWDZBQOSA-N,9,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
58206428,"4-[[(3Ar,5aR,5bR,7aR,9S,11aR,11bR,13aS)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3a-[(5-methylpyridine-3-carbonyl)amino]-2-oxo-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid",688.9,C42H60N2O6,"InChI=1S/C42H60N2O6/c1-24(2)33-28(45)20-42(44-35(47)26-19-25(3)22-43-23-26)18-17-40(9)27(34(33)42)11-12-30-39(8)15-14-31(50-32(46)21-37(4,5)36(48)49)38(6,7)29(39)13-16-41(30,40)10/h19,22-24,27,29-31H,11-18,20-21H2,1-10H3,(H,44,47)(H,48,49)/t27-,29+,30-,31+,39+,40-,41-,42-/m1/s1",CC1=CC(=CN=C1)C(=O)N[C@@]23CC[C@@]4([C@@H](C2=C(C(=O)C3)C(C)C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)C,QCQCHGYLTSGIGX-GHXANHINSA-N,4,7.6,2,NA,NA,3,NA,NA,1,NA,137,NA,NA,205,NA,NA,68,NA,3,6
58391580,2-[2-Amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile,315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2",C1C2CC2N(C1C#N)C(=O)C(C34CC5CC(C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-UHFFFAOYSA-N,11,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
58418606,Ceramide 1,992.7,C63H125NO6,"InChI=1S/C63H125NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67)/t59-,60+,63-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O,MIUIRGGKIICMBP-NFOZDHADSA-N,5,25.6,3,NA,1,1,NA,8,NA,NA,203,NA,68,68,NA,541,NA,NA,4,13
58424881,Amelparib,343.4,C19H25N3O3,"InChI=1S/C19H25N3O3/c1-2-25-16-11-13(12-22-6-8-24-9-7-22)10-15-17(16)18-14(19(23)21-15)4-3-5-20-18/h10-11,20H,2-9,12H2,1H3,(H,21,23)",CCOC1=CC(=CC2=C1C3=C(CCCN3)C(=O)N2)CN4CCOCC4,WBBZUHMHBSXBDT-UHFFFAOYSA-N,6,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
58496248,2-Aminoethyl cation,44.08,C2H6N,InChI=1S/C2H6N/c1-2-3/h1-3H2/q+1,[CH2+]CN,VXFGKLVZJMFCQY-UHFFFAOYSA-N,1,-0.3,4,NA,NA,1,NA,NA,NA,NA,322,NA,NA,81,NA,NA,NA,NA,2,5
58506875,"(1S)-1,13-Dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol",285.4,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14?,18?,19-/m0/s1",CC1C2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O,VOKSWYLNZZRQPF-FPCQFERPSA-N,4,3.3,7,2,NA,1,NA,13,NA,NA,474,135,NA,68,NA,880,NA,NA,4,23
58511957,"2(3H)-Benzothiazolone, 6-(3-fluoropropyl)-3-(2-(hexahydro-1H-azepin-1-yl)ethyl)-",336.5,C18H25FN2OS,"InChI=1S/C18H25FN2OS/c19-9-5-6-15-7-8-16-17(14-15)23-18(22)21(16)13-12-20-10-3-1-2-4-11-20/h7-8,14H,1-6,9-13H2",C1CCCN(CC1)CCN2C3=C(C=C(C=C3)CCCF)SC2=O,DNGYIBDXSUNKMV-UHFFFAOYSA-N,8,4.1,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
58516166,"1-(2,8-Dimethyl-1-thia-3,8-diazaspiro(4.5)dec-3-yl)-3-(1H-indol-3-yl)propan-1-one",357.5,C20H27N3OS,"InChI=1S/C20H27N3OS/c1-15-23(14-20(25-15)9-11-22(2)12-10-20)19(24)8-7-16-13-21-18-6-4-3-5-17(16)18/h3-6,13,15,21H,7-12,14H2,1-2H3",CC1N(CC2(S1)CCN(CC2)C)C(=O)CCC3=CNC4=CC=CC=C43,XWMHYQATSBWUNT-UHFFFAOYSA-N,4,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
58539171,[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone,443.4,C19H21F4N5O3,"InChI=1S/C19H21F4N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-13(20)11(8-15(14)30-2)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)",CCNC1=NC(=NC=C1C(F)(F)F)NC2=C(C=C(C(=C2)F)C(=O)N3CCOCC3)OC,XCFLWTZSJYBCPF-UHFFFAOYSA-N,8,2.8,NA,NA,NA,7,NA,1,1,NA,NA,NA,NA,613,NA,88,88,NA,3,9
58539301,Hg-10-102-01,377.8,C17H20ClN5O3,"InChI=1S/C17H20ClN5O3/c1-19-15-12(18)10-20-17(22-15)21-13-4-3-11(9-14(13)25-2)16(24)23-5-7-26-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H2,19,20,21,22)",CNC1=NC(=NC=C1Cl)NC2=C(C=C(C=C2)C(=O)N3CCOCC3)OC,YEVOZZZLKJKCCD-UHFFFAOYSA-N,7,2.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
58720429,Pamam G2.0,3256.2,C142H288N58O28,InChI=1S/C142H288N58O28/c143-29-45-159-115(201)1-73-187(74-2-116(202)160-46-30-144)101-61-175-131(217)17-89-195(90-18-132(218)176-62-102-188(75-3-117(203)161-47-31-145)76-4-118(204)162-48-32-146)109-69-183-139(225)25-97-199(98-26-140(226)184-70-110-196(91-19-133(219)177-63-103-189(77-5-119(205)163-49-33-147)78-6-120(206)164-50-34-148)92-20-134(220)178-64-104-190(79-7-121(207)165-51-35-149)80-8-122(208)166-52-36-150)113-114-200(99-27-141(227)185-71-111-197(93-21-135(221)179-65-105-191(81-9-123(209)167-53-37-,C(CN(CCC(=O)NCCN)CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)CCC(=O)NCCN(CCC(=O)NCCN)CCC(=O)NCCN)C(=O)NCCN,QYMWEDAKQRTCGD-UHFFFAOYSA-N,5,-35.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
58817210,"(10S,13S)-10,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one",288.4,C18H24O3,"InChI=1S/C18H24O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-16,20-21H,2-5,7-8H2,1H3/t13?,14?,15?,16?,17-,18+/m0/s1",C[C@]12CCC3C(C1CCC2O)CCC4=CC(=O)C=C[C@]34O,UIKDFTLKOKNUJP-BMJRNUJTSA-N,4,1.7,5,2,NA,NA,NA,2,NA,NA,438,175,NA,NA,NA,175,NA,NA,3,9
58823276,Benzoporphyrin,360.4,C24H16N4,"InChI=1S/C24H16N4/c1-2-4-22-21(3-1)23-13-19-9-7-17(26-19)11-15-5-6-16(25-15)12-18-8-10-20(27-18)14-24(22)28-23/h1-14,25-26H",C1=CC=C2C(=C1)C3=CC4=CC=C(N4)C=C5C=CC(=CC6=NC(=CC2=N3)C=C6)N5,SWBKMSNQWVRJHK-UHFFFAOYSA-N,2,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
58859108,5-Ethynyl-2-deoxyuridine,252.22,C11H12N2O5,"InChI=1S/C11H12N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h1,4,7-9,14-15H,3,5H2,(H,12,16,17)/t7?,8-,9-/m1/s1",C#CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)CO)O,CDEURGJCGCHYFH-CFCGPWAMSA-N,2,-1.3,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
58936818,Decanoyl-Trp-D-Asn-Asp-Thr(1)-Gly-Orn-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3-Me)-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-NUYODDFSSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
58946508,"[(3S)-3-Methyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone",189.21,C10H11N3O,"InChI=1S/C10H11N3O/c1-8-4-6-12-13(8)10(14)9-3-2-5-11-7-9/h2-3,5-8H,4H2,1H3/t8-/m0/s1",C[C@H]1CC=NN1C(=O)C2=CN=CC=C2,KKMMIKKVFRCZBO-QMMMGPOBSA-N,4,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
59053926,"N-[3-[(4As,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide",435.4,C19H19F2N5O3S,"InChI=1S/C19H19F2N5O3S/c1-28-16-7-23-14(6-24-16)17(27)25-10-2-3-13(21)11(4-10)19-9-29-15(5-20)12(19)8-30-18(22)26-19/h2-4,6-7,12,15H,5,8-9H2,1H3,(H2,22,26)(H,25,27)/t12-,15-,19-/m1/s1",COC1=NC=C(N=C1)C(=O)NC2=CC(=C(C=C2)F)[C@]34CO[C@@H]([C@H]3CSC(=N4)N)CF,YZXTXNWZTAVDKH-KPAZRMRSSA-N,4,1,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
59060252,"[(2R,3S,7S,8S,11S,13R,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20+,21-,23+,26-,27?,29+/m0/s1",CC/C(=C\\C(=O)C[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)CC([C@H](C)[C@@H](C)OC(=O)C[C@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C,VAIBGAONSFVVKI-WMWUDWLYSA-N,5,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
59102941,"Hexyl (15R,16S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",537.6,C32H31N3O5,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32-/m1/s1",CCCCCCOC(=O)[C@@]1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O,ZHEHVZXPFVXKEY-BCNZOEIWSA-N,6,5.1,7,1,NA,2,NA,5,NA,NA,450,64,NA,129,NA,322,NA,NA,4,15
59116084,beta-D-Galactosyl,178.18,C7H14O5,"InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1",C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O,VUWMDLRKEQUSPZ-ULQPCXBYSA-N,2,-1.6,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,NA,NA,NA,NA,NA,1,2
59201219,"2-[(2S,4R)-1-[(4R)-1,1,1-Trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid",467.5,C23H31F6NO2,"InChI=1S/C23H31F6NO2/c1-15(2)3-8-19(9-11-22(24,25)26)30-12-10-16(14-21(31)32)13-20(30)17-4-6-18(7-5-17)23(27,28)29/h4-7,15-16,19-20H,3,8-14H2,1-2H3,(H,31,32)/t16-,19-,20+/m1/s1",CC(C)CC[C@H](CCC(F)(F)F)N1CC[C@H](C[C@H]1C2=CC=C(C=C2)C(F)(F)F)CC(=O)O,BVLMNAGIBUYCDM-AHRSYUTCSA-N,6,4.6,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,NA,NA,NA,NA,NA,1,3
59225335,Chembl4516990,434.6,C25H34N6O,"InChI=1S/C25H34N6O/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30)",CN1CCC2=C(C1)C=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4CCC4)C5CC5,KKISLZKMBSCLSS-UHFFFAOYSA-N,4,4.4,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
59226726,"(3R,5S,7As)-[3,5-Bis(4-fluorophenyl)tetrahydro-1H-oxazolo[3,4-c]oxazol-7a-yl]methanol",333.3,C18H17F2NO3,"InChI=1S/C18H17F2NO3/c19-14-5-1-12(2-6-14)16-21-17(13-3-7-15(20)8-4-13)24-11-18(21,9-22)10-23-16/h1-8,16-17,22H,9-11H2/t16-,17-/m0/s1",C1C2(CO[C@H](N2[C@@H](O1)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CO,AEZQGSQEXPUADE-IRXDYDNUSA-N,2,2.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
59256015,3-Methyl-6-phenyl-3-azabicyclo[4.1.0]heptane,187.28,C13H17N,"InChI=1S/C13H17N/c1-14-8-7-13(9-12(13)10-14)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3",CN1CCC2(CC2C1)C3=CC=CC=C3,ZXAUMPXSWZIVAQ-UHFFFAOYSA-N,2,2.5,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
59286554,"(3R)-N-[6-(1H-Imidazol-1-yl)-4-pyrimidinyl]spiro[1-azabicyclo[2.2.2]octane-3,5'(4'H)-oxazol]-2'-amine",325.37,C16H19N7O,"InChI=1S/C16H19N7O/c1-4-22-5-2-12(1)16(9-22)8-18-15(24-16)21-13-7-14(20-10-19-13)23-6-3-17-11-23/h3,6-7,10-12H,1-2,4-5,8-9H2,(H,18,19,20,21)/t16-/m0/s1",C1CN2CCC1[C@@]3(C2)CN=C(O3)NC4=CC(=NC=N4)N5C=CN=C5,RLXBHTUZCPORKT-INIZCTEOSA-N,9,0.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
59351421,CID 59351421,473.5,C26H24FN5O3,"InChI=1S/C26H24FN5O3/c1-16(27)26(34)32-14-10-17(11-15-32)22-25(29-13-12-28-22)35-19-8-6-18(7-9-19)23(33)24-30-20-4-2-3-5-21(20)31-24/h2-9,12-13,16-17H,10-11,14-15H2,1H3,(H,30,31)",CC(C(=O)N1CCC(CC1)C2=NC=CN=C2OC3=CC=C(C=C3)C(=O)C4=NC5=CC=CC=C5N4)F,NWONINZVPVTBGN-UHFFFAOYSA-N,2,3.7,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
59381290,7-(2-Carboxyphenyl)-10-(dimethylamino)-3H-benzo[c]xanthene-3-one,409.4,C26H19NO4,"InChI=1S/C26H19NO4/c1-27(2)16-8-11-21-23(14-16)31-25-18-12-9-17(28)13-15(18)7-10-22(25)24(21)19-5-3-4-6-20(19)26(29)30/h3-14H,1-2H3,(H,29,30)",CN(C)C1=CC2=C(C=C1)C(=C3C=CC4=CC(=O)C=CC4=C3O2)C5=CC=CC=C5C(=O)O,ZEKFAZQMEKIOGQ-UHFFFAOYSA-N,1,3.3,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
59393720,"(2S)-2-[[4-[3-[[(1R)-1-(4-Chloro-3-methylphenyl)ethyl]amino]phenyl]-2,6-dimethylbenzoyl]amino]propanoic acid",465,C27H29ClN2O3,"InChI=1S/C27H29ClN2O3/c1-15-11-20(9-10-24(15)28)18(4)29-23-8-6-7-21(14-23)22-12-16(2)25(17(3)13-22)26(31)30-19(5)27(32)33/h6-14,18-19,29H,1-5H3,(H,30,31)(H,32,33)/t18-,19+/m1/s1",CC1=CC(=CC(=C1C(=O)N[C@@H](C)C(=O)O)C)C2=CC(=CC=C2)N[C@H](C)C3=CC(=C(C=C3)Cl)C,KYHUARFFBDLROH-MOPGFXCFSA-N,8,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
59409135,"(1R,2S,3S,9R,10R,17R)-2-(3,5-Dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",680.7,C42H32O9,"InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1",C1=CC(=CC=C1[C@@H]2[C@H]([C@@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C2C(=C6)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)O,QDEHKEFWCRAFDN-WTEBWGKASA-N,3,6.8,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
59444383,Cannabigerovarinic acid,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-5-7-15-12-17(21)16(19(22)18(15)20(23)24)11-10-14(4)9-6-8-13(2)3/h8,10,12,21-22H,5-7,9,11H2,1-4H3,(H,23,24)/b14-10+",CCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\\C)/CCC=C(C)C)O,FAVCTJGKHFHFHJ-GXDHUFHOSA-N,4,6.4,NA,NA,1,1,NA,1,NA,NA,NA,NA,91,91,NA,91,NA,NA,3,3
59444387,Cannabidivarinic acid,330.4,C20H26O4,"InChI=1S/C20H26O4/c1-5-6-13-10-16(21)18(19(22)17(13)20(23)24)15-9-12(4)7-8-14(15)11(2)3/h9-10,14-15,21-22H,2,5-8H2,1,3-4H3,(H,23,24)/t14-,15+/m0/s1",CCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O,CZXWOKHVLNYAHI-LSDHHAIUSA-N,4,5.5,NA,NA,1,1,NA,1,NA,NA,NA,NA,89,89,NA,89,NA,NA,3,3
59470534,"Guanidine, N-((3-bromo-4-(3-fluoropropoxy)phenyl)methyl)-",304.16,C11H15BrFN3O,"InChI=1S/C11H15BrFN3O/c12-9-6-8(7-16-11(14)15)2-3-10(9)17-5-1-4-13/h2-3,6H,1,4-5,7H2,(H4,14,15,16)",C1=CC(=C(C=C1CN=C(N)N)Br)OCCCF,ZYULQCDNUYJBRI-UHFFFAOYSA-N,4,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
59548652,"[4-(Difluoromethoxy)-3-(2-pyridin-2-ylethynyl)phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone",391.4,C22H15F2N3O2,"InChI=1S/C22H15F2N3O2/c23-22(24)29-20-9-7-16(12-15(20)6-8-18-5-1-2-10-25-18)21(28)27-13-17-4-3-11-26-19(17)14-27/h1-5,7,9-12,22H,13-14H2",C1C2=C(CN1C(=O)C3=CC(=C(C=C3)OC(F)F)C#CC4=CC=CC=N4)N=CC=C2,JITMSIRHBAVREW-UHFFFAOYSA-N,7,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
59558935,CID 59558935,440.8,C23H18ClFN2O4,"InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3",CC(C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl,ADDQHLREJDZPMT-UHFFFAOYSA-N,7,5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
59668639,"(2R,3R,11Br)-9-(3-hydroxypropoxy)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol",363.5,C21H33NO4,"InChI=1S/C21H33NO4/c1-14(2)9-16-13-22-6-5-15-10-21(26-8-4-7-23)20(25-3)11-17(15)18(22)12-19(16)24/h10-11,14,16,18-19,23-24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1",CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OCCCO,BQLFDVFYZINKNW-BHIYHBOVSA-N,2,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
59755694,"[10-(4,5-Dimethoxy-2-methyl-3,6-dioxo-1,4-cyclohexadien-1-yl)decyl]triphenylphosphonium methane sulfonate",678.8,C38H47O7PS,"InChI=1S/C38H47O7PS/c1-30-34(36(40)38(44-3)37(43-2)35(30)39)28-20-9-7-5-6-8-10-21-29-46(45-47(4,41)42,31-22-14-11-15-23-31,32-24-16-12-17-25-32)33-26-18-13-19-27-33/h11-19,22-27H,5-10,20-21,28-29H2,1-4H3",CC1=C(C(=O)C(=C(C1=O)OC)OC)CCCCCCCCCCP(C2=CC=CC=C2)(C3=CC=CC=C3)(C4=CC=CC=C4)OS(=O)(=O)C,PNBCLUUDHCHMDO-UHFFFAOYSA-N,2,9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
59835395,"1-[(Z)-4-Chloro-1,2-diphenylbut-1-enyl]-4-methylbenzene",332.9,C23H21Cl,"InChI=1S/C23H21Cl/c1-18-12-14-21(15-13-18)23(20-10-6-3-7-11-20)22(16-17-24)19-8-4-2-5-9-19/h2-15H,16-17H2,1H3/b23-22-",CC1=CC=C(C=C1)/C(=C(/CCCl)\\C2=CC=CC=C2)/C3=CC=CC=C3,SHPXSZHBKACKSN-FCQUAONHSA-N,2,7.6,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
59896759,[35S]Tbps,225.15,C8H15O3PS,"InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3/i13+3",CC(C)(C)C12COP(=[35S])(OC1)OC2,VTBHBNXGFPTBJL-DLSVHHIMSA-N,5,2.6,1,NA,1,1,NA,NA,NA,NA,71,NA,71,71,NA,NA,NA,NA,3,3
59988032,(S)-Metamifop,440.8,C23H18ClFN2O4,"InChI=1S/C23H18ClFN2O4/c1-14(22(28)27(2)20-6-4-3-5-18(20)25)29-16-8-10-17(11-9-16)30-23-26-19-12-7-15(24)13-21(19)31-23/h3-14H,1-2H3/t14-/m0/s1",C[C@@H](C(=O)N(C)C1=CC=CC=C1F)OC2=CC=C(C=C2)OC3=NC4=C(O3)C=C(C=C4)Cl,ADDQHLREJDZPMT-AWEZNQCLSA-N,7,5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
59997735,"(1S,5R,9S)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15?,16?,18-,19-,20-/m1/s1",C[C@@]12CCC[C@@](C1CC[C@]34C2CCC(C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-QNTAIWHDSA-N,4,5.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,2,2
60004399,"2',3',5'-Tri-O-acetyluridine",370.31,C15H18N2O9,"InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22)/t10-,12+,13?,14-/m1/s1",CC(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C,AUFUWRKPQLGTGF-QRMSVCKNSA-N,6,-0.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,2,2
60143346,"4-(1-Azetidinyl)-7-methyl-5-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-4-yl]-imidazo[5,1-f][1,2,4]triazine",414.4,C19H17F3N8,"InChI=1S/C19H17F3N8/c1-11-27-15(17-18(29-6-3-7-29)24-10-26-30(11)17)13-9-25-28(2)16(13)14-5-4-12(8-23-14)19(20,21)22/h4-5,8-10H,3,6-7H2,1-2H3",CC1=NC(=C2N1N=CN=C2N3CCC3)C4=C(N(N=C4)C)C5=NC=C(C=C5)C(F)(F)F,CLGCHUKGBICQTE-UHFFFAOYSA-N,8,2.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
60146245,"Ethyl (2,3,4-Trimethoxy-6-Octanoylphenyl)acetate",380.5,C21H32O6,"InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3",CCCCCCCC(=O)C1=CC(=C(C(=C1CC(=O)OCC)OC)OC)OC,WCYMJQXRLIDSAQ-UHFFFAOYSA-N,8,4.7,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
60148395,Pharmakon1600-01500441,312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17?,18?,19?,20?,21-/m0/s1",CCC12CCC3[C@H]4CCC(=O)C=C4CCC3C1CC[C@]2(C#C)O,WWYNJERNGUHSAO-MQVXZNLGSA-N,11,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,2,3
60148402,"[(3S,4R)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(5Z,10Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33?/t31?,34?,35?,36?,37?,41?,52-,53",CC1=CC2=C(C=C1C)N(C=N2)C3[C@@H]([C@@H](C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C(C(/C(=C/C8=N/C(=C(\\C4=N5)/C)/C(C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-PRMSVXPASA-N,0,-3.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,1,1
60148493,"Acetamide, N-(2-(5-((6-deoxy-5-C-methyl-4-O-methyl-alpha-L-lyxo-hexopyranosyl)oxy)-3'-fluoro(1,1'-biphenyl)-2-yl)ethyl)-",447.5,C24H30FNO6,"InChI=1S/C24H30FNO6/c1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23/h5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27)/t20-,21+,22+,23+/m0/s1",CC(=O)NCCC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H](C(O2)(C)C)OC)O)O)C3=CC(=CC=C3)F,PDBWOHBMJQOBHL-WBADGQHESA-N,7,2.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,1,3
60148697,Isoastragaloside I,869,C45H72O16,"InChI=1S/C45H72O16/c1-21(47)56-26-19-55-38(34(31(26)51)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-37-33(53)32(52)30(50)25(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,41+,42-,43+,44-,45+/m0/s1",CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C,HVPKALQHGQMJER-XOUPSZAESA-N,5,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
60150207,"(1E,3E)-1-(4-Fluorophenyl)-2-methyl-1-penten-3-one oxime",207.24,C12H14FNO,"InChI=1S/C12H14FNO/c1-3-12(14-15)9(2)8-10-4-6-11(13)7-5-10/h4-8,15H,3H2,1-2H3/b9-8+,14-12-",CC/C(=N/O)/C(=C/C1=CC=C(C=C1)F)/C,HKROEBDHHKMNBZ-BYKJOZEVSA-N,8,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
60153262,"N-[5-[2-[2-(5-Amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide",406.6,C16H18N6OS3,"InChI=1S/C16H18N6OS3/c17-15-21-19-13(25-15)6-8-24-9-7-14-20-22-16(26-14)18-12(23)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,21)(H,18,22,23)",C1=CC=C(C=C1)CC(=O)NC2=NN=C(S2)CCSCCC3=NN=C(S3)N,SWXIKLMDWGQGKU-UHFFFAOYSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
60159013,"[(1R,2R,3E,5R,7S,9E,11R,12S,14S,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25?,26+,29+,30+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H](C3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-HSOBIQAGSA-N,11,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
60167958,4-(5-(4-Chlorophenyl)-4-methyl-2-propionylthiophen-3-yl)benzenesulfonamide,419.9,C20H18ClNO3S2,"InChI=1S/C20H18ClNO3S2/c1-3-17(23)20-18(13-6-10-16(11-7-13)27(22,24)25)12(2)19(26-20)14-4-8-15(21)9-5-14/h4-11H,3H2,1-2H3,(H2,22,24,25)",CCC(=O)C1=C(C(=C(S1)C2=CC=C(C=C2)Cl)C)C3=CC=C(C=C3)S(=O)(=O)N,DYIIYIJHDMIABW-UHFFFAOYSA-N,4,4.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
60168069,N-(5-Fluoropyridin-2-yl)-6-methyl-4-(pyrimidin-5-yloxy)picolinamide,325.3,C16H12FN5O2,"InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23)",CC1=CC(=CC(=N1)C(=O)NC2=NC=C(C=C2)F)OC3=CN=CN=C3,RBAHIIPVJVMACF-UHFFFAOYSA-N,7,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
60168729,Benzyl 10H-phenoxazine-10-carboxylate,317.3,C20H15NO3,"InChI=1S/C20H15NO3/c22-20(23-14-15-8-2-1-3-9-15)21-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)21/h1-13H,14H2",C1=CC=C(C=C1)COC(=O)N2C3=CC=CC=C3OC4=CC=CC=C42,KGVCOYMLGBNCDW-UHFFFAOYSA-N,6,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
60196289,DSSTox_GSID_42681,384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17?,18?,19?/m1/s1",C[C@@H]1CC[C@H]2[C@H](C(OC3C24[C@H]1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-WNZKYHKJSA-N,9,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
60196301,DSSTox_GSID_46813,334.2,C15H13Cl2N5,"InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)",C1=CC(=CC=C1C=NN/C(=N/N=CC2=CC=C(C=C2)Cl)/N)Cl,MOOFYEJFXBSZGE-UHFFFAOYSA-N,8,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
60196358,DSSTox_GSID_40688,926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38?,40+,41+,42+,43-,44+,46+,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](CC2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O,VQOXZBDYSJBXMA-APKAJEQISA-N,13,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
60199242,Venglustat,389.5,C20H24FN3O2S,"InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1",CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4,YFHRCLAKZBDRHN-MRXNPFEDSA-N,8,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
60201795,Maresin 1,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1",CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O,HLHYXXBCQOUTGK-FHCQLJOMSA-N,7,4,6,1,NA,NA,NA,3,NA,NA,400,67,NA,NA,NA,200,NA,NA,3,10
60206329,"1,3-Dihexadecanoyl-2-[(s)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl] propane-1,2,3-triol",748.1,C44H77NO8,"InChI=1S/C44H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(47)42(51)44(53,41(50)36(45)33-35-31-32-37(46)40(49)34-35)43(52)39(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36,42-43,46,49,51-53H,3-30,33,45H2,1-2H3/t36-,42?,43?,44?/m0/s1",CCCCCCCCCCCCCCCC(=O)C(C(C(C(=O)CCCCCCCCCCCCCCC)O)(C(=O)[C@H](CC1=CC(=C(C=C1)O)O)N)O)O,PUNPEYYZOCUOKR-FXXYNJFFSA-N,1,12.4,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
60209945,N-[3-[2-(4-Phenylpiperazin-1-yl)ethyl]phenyl]pyridine-2-carboxamide,386.5,C24H26N4O,"InChI=1S/C24H26N4O/c29-24(23-11-4-5-13-25-23)26-21-8-6-7-20(19-21)12-14-27-15-17-28(18-16-27)22-9-2-1-3-10-22/h1-11,13,19H,12,14-18H2,(H,26,29)",C1CN(CCN1CCC2=CC(=CC=C2)NC(=O)C3=CC=CC=N3)C4=CC=CC=C4,JJKSUKCZLHGDMG-UHFFFAOYSA-N,2,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
60210132,(R)-(-)-AF-DX 384,478.6,C27H38N6O2,"InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)/t21-/m1/s1",CCCN(CCC)C[C@H]1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,MZDYABXXPZNUCT-OAQYLSRUSA-N,4,2.8,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
60669947,N-(Furan-2-ylmethyl)-N-methylprop-2-yn-1-amine,149.19,C9H11NO,"InChI=1S/C9H11NO/c1-3-6-10(2)8-9-5-4-7-11-9/h1,4-5,7H,6,8H2,2H3",CN(CC#C)CC1=CC=CO1,JTKKOAUBTKWHKV-UHFFFAOYSA-N,2,1.3,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
62706165,Macrocycle,530.7,C24H30N6O4S2,"InChI=1S/C24H30N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9-12,17-18H,6-8H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,17-,18-/m0/s1",CC[C@H](C)[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)[C@@H](C)CC,LGAILEFNHXWAJP-BMEPFDOTSA-N,6,3.7,7,NA,NA,1,NA,5,NA,NA,421,NA,NA,60,NA,301,NA,NA,3,13
66107174,"4-(3,4,5-Trifluorophenyl)pyrrolidin-2-one",215.17,C10H8F3NO,"InChI=1S/C10H8F3NO/c11-7-1-5(2-8(12)10(7)13)6-3-9(15)14-4-6/h1-2,6H,3-4H2,(H,14,15)",C1C(CNC1=O)C2=CC(=C(C(=C2)F)F)F,BWUUWAXTSJRLLP-UHFFFAOYSA-N,4,1.3,1,1,NA,NA,NA,1,NA,NA,91,91,NA,NA,NA,91,NA,NA,3,3
66509025,"(6S,7S)-7-[[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13+/t14-,18-/m0/s1",CC(C)(C(=O)O)O/N=C(\\C1=CSC(=N1)N)/C(=O)N[C@@H]2[C@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-VJQDWXRWSA-O,0,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
66509032,"D(-)-Amygdalin hydrate, 95%",457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20?/m0/s1",C1=CC=C(C=C1)[C@H](C#N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-KDDLJKRCSA-N,10,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
66524188,"(3R,6R,8S,10R,11S,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5[C@]3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-IKIFPUOBSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
66550890,Bms-906024,556.5,C26H26F6N4O3,"InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1",CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)N)C3=CC=CC=C3,AYOUDDAETNMCBW-GSHUGGBRSA-N,7,4.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
66553218,N-((4-(4-Phenylpiperazin-1-yl)tetrahydro-2H-pyran-4-yl)methyl)-2-(phenylthio)nicotinamide,488.6,C28H32N4O2S,"InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)",C1COCCC1(CNC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5,XREFXUCWSYMIOG-UHFFFAOYSA-N,8,4.4,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,331,NA,NA,1,4
66556892,"[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5S,6R)-6-(Acetyloxymethyl)-3-azido-5-(9H-fluoren-9-ylmethoxycarbonyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-[(2-chloroacetyl)oxymethyl]-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate",1098.5,C59H56ClN3O16,"InChI=1S/C59H56ClN3O16/c1-36(64)69-34-47-51(79-59(67)73-33-46-44-24-14-12-22-42(44)43-23-13-15-25-45(43)46)53(71-31-37-16-6-3-7-17-37)50(62-63-61)57(75-47)78-52-48(35-70-49(65)30-60)76-58(74-41-28-26-40(68-2)27-29-41)55(77-56(66)39-20-10-5-11-21-39)54(52)72-32-38-18-8-4-9-19-38/h3-29,46-48,50-55,57-58H,30-35H2,1-2H3/t47-,48-,50-,51-,52-,53-,54+,55-,57-,58-/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC5=CC=C(C=C5)OC)COC(=O)CCl)N=[N+]=[N-])OCC6=CC=CC=C6)OC(=O)OCC7C8=CC=CC=C8C9=CC=CC=C79,WTINRQDGLSQLHM-UHNQQXJVSA-N,0,10.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
66558664,Tazemetostat,572.7,C34H44N4O4,"InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)",CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5,NSQSAUGJQHDYNO-UHFFFAOYSA-N,13,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
66563709,"2-(4-(2-(18F)Fluoroethyl)piperidin-1-yl)benzo(4,5)imidazo(1,2-a)pyrimidine",297.36,C17H19FN4,"InChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2/i18-1",C1CN(CCC1CC[18F])C2=NC3=NC4=CC=CC=C4N3C=C2,DWSFKWXDRBTTCG-SQZVAGKESA-N,6,3.6,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
66571561,CID 66571561,448.5,C28H24N4O2,"InChI=1S/C28H24N4O2/c1-33-28-18-26(34-19-25-4-2-3-14-29-25)12-9-22(28)8-11-24-17-23(31-32-24)10-6-20-5-7-21-13-15-30-27(21)16-20/h2-18,30H,19H2,1H3,(H,31,32)/b10-6+,11-8+",COC1=C(C=CC(=C1)OCC2=CC=CC=N2)/C=C/C3=CC(=NN3)/C=C/C4=CC5=C(C=C4)C=CN5,AMBZHNVCLPHAKA-NSJFVGFPSA-N,6,5.4,3,1,NA,NA,NA,NA,NA,NA,273,91,NA,NA,NA,NA,NA,NA,2,4
66575862,N-[2-Amino-5-(4-pyridinyl)phenyl]-1-pyrrolidinecarboxamide,282.34,C16H18N4O,"InChI=1S/C16H18N4O/c17-14-4-3-13(12-5-7-18-8-6-12)11-15(14)19-16(21)20-9-1-2-10-20/h3-8,11H,1-2,9-10,17H2,(H,19,21)",C1CCN(C1)C(=O)NC2=C(C=CC(=C2)C3=CC=NC=C3)N,YZXBMJVMSBSGMM-UHFFFAOYSA-N,2,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
66576988,Simeprevir; TMC435,749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28?,38-/m1/s1",CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4C(C3)C(=O)N(CCCC/C=C\\[C@@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-SNWGISBASA-N,11,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
66576989,CID 66576989,315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13-,14+,15+,17?,18?/m0/s1",C1[C@H]2C[C@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5C[C@@H](C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-VFGQHSGRSA-N,11,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
66577000,CID 66577000,884.8,C41H44N2O20,"InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)/t15-,20-,24?,25+,26-,31+,34-,37-,38+,39+,41?/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)[N+](=O)[O-])O,BOIXMGNMIWJAEW-SGVPLSEHSA-N,3,1.7,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,251,NA,NA,NA,NA,1,3
66577007,"[(7S,9Z,11R,12S,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15-,21-13+/t20-,22-,23+,24+,27+,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C\\[C@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)\\C,NZCRJKRKKOLAOJ-IEOSPBRCSA-N,8,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
66577035,SYBER Green,509.7,C32H37N4S,"InChI=1S/C32H37N4S/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3/q+1",CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)C=C3N(C4=CC=CC=C4S3)C)C5=CC=CC=C5,CGNLCCVKSWNSDG-UHFFFAOYSA-N,5,8.2,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
66577037,"2-[Bis[3-(dimethylamino)propyl]amino]-4-(3-methyl-2,3-dihydrobenzothiazole-2-ylidenemethyl)-1-phenylquinolinium",552.8,C34H42N5S,"InChI=1S/C34H42N5S/c1-35(2)21-13-23-38(24-14-22-36(3)4)33-25-27(26-34-37(5)31-19-11-12-20-32(31)40-34)29-17-9-10-18-30(29)39(33)28-15-7-6-8-16-28/h6-12,15-20,25-26H,13-14,21-24H2,1-5H3/q+1",CN1C2=CC=CC=C2SC1=CC3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C,ZYFVNVRFVHJEIU-UHFFFAOYSA-N,3,7.7,NA,NA,1,1,NA,2,NA,NA,NA,NA,67,67,NA,134,NA,NA,3,4
66577046,"4-[[36,37,38,39,40,41,42,43,44,45,46,48,49-Tridecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-47-(4-sulfobutoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methoxy]butane-1-sulfonic acid",1407.3,C50H86O41S2,"InChI=1S/C50H86O41S2/c51-9-16-36-23(57)29(63)45(78-16)86-38-18(11-53)80-47(31(65)25(38)59)88-40-20(13-55)82-49(33(67)27(40)61)90-42-22(15-76-5-1-3-7-92(70,71)72)84-50(43(35(42)69)77-6-2-4-8-93(73,74)75)91-41-21(14-56)83-48(34(68)28(41)62)89-39-19(12-54)81-46(32(66)26(39)60)87-37-17(10-52)79-44(85-36)30(64)24(37)58/h16-69H,1-15H2,(H,70,71,72)(H,73,74,75)",C(CCS(=O)(=O)O)COCC1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)OCCCCS(=O)(=O)O)O,UKAWYWGUNZUQQR-UHFFFAOYSA-N,0,-14.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
66579101,Dibenzothiazepine,211.28,C13H9NS,InChI=1S/C13H9NS/c1-2-6-11-10(5-1)9-14-15-13-8-4-3-7-12(11)13/h1-9H,C1=CC=C2C(=C1)C=NSC3=CC=CC=C23,YAZBBWJDISBOAL-UHFFFAOYSA-N,2,3.2,NA,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,157,NA,2,3
66588766,CID 66588766,582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13?,27-14-,28-15-",CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-LJMVIHTPSA-N,5,2.5,54,4,4,27,NA,66,2,NA,2982,221,221,1491,NA,3645,110,NA,6,157
66588767,"19,24-Dihydro-1-hydroxy-3,7,13,18-tetramethyl-2,17-divinyl-19-oxo-22H-biline-8,12-dipropionic acid",582.6,C33H34N4O6,"InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13?,27-14-,28-15?",CC1=C(C(=CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)NC1=CC4=NC(=O)C(=C4C)C=C)CCC(=O)O,RCNSAJSGRJSBKK-CZDJFFTFSA-N,4,2.5,54,4,4,27,NA,66,2,NA,2982,221,221,1491,NA,3645,110,NA,6,157
66590144,Bromo-deoxyuridine,307.1,C9H11BrN2O5,"InChI=1S/C9H11BrN2O5/c10-9(3-5(14)6(4-13)17-9)12-2-1-7(15)11-8(12)16/h1-2,5-6,13-14H,3-4H2,(H,11,15,16)/t5-,6+,9-/m0/s1",C1[C@@H]([C@H](O[C@]1(N2C=CC(=O)NC2=O)Br)CO)O,BICGOULMPJLRQV-MYINAIGISA-N,2,-0.7,2,NA,1,NA,NA,5,1,NA,136,NA,68,NA,NA,340,68,NA,4,9
66591041,Tetrahydroisoquinolinone,149.19,C9H11NO,"InChI=1S/C9H11NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-2,4,7H,3,5-6H2,(H,10,11)",C1CNC(=O)C2=CC=CCC21,NTNKZGHUNBWBBV-UHFFFAOYSA-N,2,1.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,1,1
66599893,Netarsudil,453.5,C28H27N3O3,"InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/t26-/m1/s1",CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C,OURRXQUGYQRVML-AREMUKBSSA-N,11,4.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
66601354,Cyclohexyladenosine,349.38,C16H23N5O4,"InChI=1S/C16H23N5O4/c17-14-11-15(19-7-18-14)21(8-20-11)16(9-4-2-1-3-5-9)13(24)12(23)10(6-22)25-16/h7-10,12-13,22-24H,1-6H2,(H2,17,18,19)/t10-,12-,13-,16-/m1/s1",C1CCC(CC1)[C@@]2([C@@H]([C@@H]([C@H](O2)CO)O)O)N3C=NC4=C(N=CN=C43)N,CHMUHOFITZIING-XNIJJKJLSA-N,2,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
66603857,Triazoloquinazoline,171.16,C8H5N5,"InChI=1S/C8H5N5/c1-2-6-8(12-13-11-6)7-5(1)3-9-4-10-7/h1-4H,(H,11,12,13)",C1=CC2=NNN=C2C3=NC=NC=C31,WOOIBJWFHSHPJN-UHFFFAOYSA-N,4,0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,2,2
66604612,"3H-Naphtho[1,2-E][1,2]oxazine",183.21,C12H9NO,"InChI=1S/C12H9NO/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12/h1-8,13H",C1=CC=C2C(=C1)C=CC3=C2C=CNO3,QEQVCPKISCKMOQ-UHFFFAOYSA-N,4,3.6,NA,NA,NA,4,1,NA,3,NA,NA,NA,NA,344,86,NA,258,NA,3,8
66616222,Gb3Cer,827.9,C38H69NO18,"InChI=1S/C38H69NO18/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(44)22(39-21(2)43)20-52-36-32(50)29(47)34(25(18-41)54-36)57-38-33(51)30(48)35(26(19-42)55-38)56-37-31(49)28(46)27(45)24(17-40)53-37/h15-16,22-38,40-42,44-51H,3-14,17-20H2,1-2H3,(H,39,43)/b16-15+/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)C)O,HFQKBOPMAOTAIR-TZSVBWBLSA-N,6,-0.3,1,NA,NA,NA,NA,NA,1,NA,68,NA,NA,NA,NA,NA,68,NA,2,2
66617039,Triazolotriazine,122.09,C3H2N6,"InChI=1S/C3H2N6/c1-2-3(6-8-4-1)7-9-5-2/h1H,(H,4,5,6,7,9)",C1=NN=NC2=NNN=C21,LIZOFKWBNVAHPD-UHFFFAOYSA-N,2,-1.3,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,354,NA,89,NA,NA,2,5
66618112,Thiol-maleimide,179.2,C8H5NO2S,"InChI=1S/C8H5NO2S/c10-7-4-5(8(11)9-7)6-2-1-3-12-6/h1-4H,(H,9,10,11)",C1=CSC(=C1)C2=CC(=O)NC2=O,AUDYZXNUHIIGRB-UHFFFAOYSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
66618719,Imidazobenzodiazepine,182.18,C10H6N4,InChI=1S/C10H6N4/c1-2-7-3-4-8-10(12-6-11-8)9(7)14-13-5-1/h1-6H,C1=CC2=CC=C3C(=NC=N3)C2=NN=C1,KLNFAMGHSZQYHR-UHFFFAOYSA-N,2,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
66624158,Dibenzoxazepine,195.22,C13H9NO,InChI=1S/C13H9NO/c1-2-6-11-10(5-1)9-14-15-13-8-4-3-7-12(11)13/h1-9H,C1=CC=C2C(=C1)C=NOC3=CC=CC=C23,RVSGRNKUJJUAPV-UHFFFAOYSA-N,2,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
66643974,Bis-(methylsalicyl)carbonate,302.32,C17H18O5,"InChI=1S/C17H18O5/c1-19-15-9-5-3-7-13(15)11-21-17(18)22-12-14-8-4-6-10-16(14)20-2/h3-10H,11-12H2,1-2H3",COC1=CC=CC=C1COC(=O)OCC2=CC=CC=C2OC,TZSMWSKOPZEMAJ-UHFFFAOYSA-N,2,3.5,2,NA,3,10,NA,24,NA,NA,109,NA,164,547,NA,1314,NA,NA,4,39
66645318,Methylphenyltetrahydropyridine,173.25,C12H15N,"InChI=1S/C12H15N/c1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2-4,6,8-11H,5,7H2,1H3",CC1CCC=CN1C2=CC=CC=C2,MAFCYXCARANWAK-UHFFFAOYSA-N,2,3.3,1,1,NA,9,NA,3,8,NA,82,82,NA,734,NA,245,652,NA,5,22
66660348,"(2s)-3-[[(1s)-1-(3,4-Dichlorophenyl)ethyl]amino-2-hydroxypropyl] (phenylmethyl)-phosphinic acid",401.2,C18H21Cl2NO3P,"InChI=1S/C18H20Cl2NO3P/c1-12(15-5-6-17(19)18(20)9-15)21-10-16(22)8-13-3-2-4-14(7-13)11-25(23)24/h2-7,9,12,16,21-22H,8,10-11H2,1H3/p+1/t12-,16-/m0/s1",C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@H](CC2=CC(=CC=C2)C[P+](=O)O)O,TUCFNQXRWBPRDL-LRDDRELGSA-O,2,3.2,1,NA,NA,1,NA,NA,1,NA,85,NA,NA,85,NA,NA,85,NA,3,3
66665322,"N-[3-[(3R,6R)-5-Amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide",449.4,C21H19F4N5O2,"InChI=1S/C21H19F4N5O2/c1-11-6-12(8-26)9-28-16(11)17(31)29-13-4-5-15(22)14(7-13)19(2)10-32-20(3,18(27)30-19)21(23,24)25/h4-7,9H,10H2,1-3H3,(H2,27,30)(H,29,31)/t19-,20+/m0/s1",CC1=CC(=CN=C1C(=O)NC2=CC(=C(C=C2)F)[C@@]3(CO[C@@](C(=N3)N)(C)C(F)(F)F)C)C#N,BQFHTVUWPJXLOW-VQTJNVASSA-N,8,2.2,8,2,NA,NA,NA,2,NA,NA,694,173,NA,NA,NA,173,NA,NA,3,12
66668071,"(1S)-2-[(3,5-Dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid",316.2,C14H15Cl2NO3,"InChI=1S/C14H15Cl2NO3/c15-8-5-9(16)7-10(6-8)17-13(18)11-3-1-2-4-12(11)14(19)20/h5-7,11-12H,1-4H2,(H,17,18)(H,19,20)/t11?,12-/m0/s1",C1CCC([C@H](C1)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl,VSMUYYFJVFSVCA-KIYNQFGBSA-N,4,3.4,NA,NA,NA,3,1,2,1,NA,NA,NA,NA,246,82,164,82,NA,4,7
66679661,"(17S)-18-(2-Carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid",596.7,C34H36N4O6,"InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35-36H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/t17-,21?/m0/s1",CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H](C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)O)CCC(=O)O)C)C)C=C)C,OYINILBBZAQBEV-PBVYKCSPSA-N,6,4.6,1,NA,NA,NA,NA,1,NA,NA,57,NA,NA,NA,NA,57,NA,NA,2,2
66680203,Benzoquinolizine,181.23,C13H11N,"InChI=1S/C13H11N/c1-2-6-12-11(5-1)8-10-14-9-4-3-7-13(12)14/h1-8,10H,9H2",C1C=CC=C2N1C=CC3=CC=CC=C32,SSSYOIPHXANRMO-UHFFFAOYSA-N,4,3,NA,NA,3,NA,NA,NA,1,NA,NA,NA,234,NA,NA,NA,78,NA,2,4
66682520,N-[(3-Methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine,418.5,C23H26N6O2,"InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17-",CC1=CC(=CC=C1)/C=N\\NC2=CC(=NC(=N2)OCCC3=CC=CC=N3)N4CCOCC4,HSKAZIJJKRAJAV-UQQQWYQISA-N,9,3.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
66684136,"(4r)-2-Amino-1,3',3'-Trimethyl-7'-(Pyrimidin-5-Yl)-3',4'-Dihydro-2'h-Spiro[imidazole-4,1'-Naphthalen]-5(1h)-One",335.4,C19H21N5O,"InChI=1S/C19H21N5O/c1-18(2)7-13-5-4-12(14-8-21-11-22-9-14)6-15(13)19(10-18)16(25)24(3)17(20)23-19/h4-6,8-9,11H,7,10H2,1-3H3,(H2,20,23)/t19-/m1/s1",CC1(CC2=C(C=C(C=C2)C3=CN=CN=C3)[C@]4(C1)C(=O)N(C(=N4)N)C)C,UPOMBIAVTOFWMY-LJQANCHMSA-N,8,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
66694569,"[(10R,13R,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40?,41?,42-,43?,44?,46+,47-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CC=C2C1)[C@H](C)CCCC(C)C)C)C,IMXSFYNMSOULQS-PTMMTWTLSA-N,4,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
66703794,Triazolophthalazine,171.16,C8H5N5,"InChI=1S/C8H5N5/c1-2-7-8(12-13-11-7)6-4-10-9-3-5(1)6/h1-4H,(H,11,12,13)",C1=CC2=NNN=C2C3=CN=NC=C31,SGTXILTYXULEQD-UHFFFAOYSA-N,2,0.2,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
66714960,Triazolobenzodiazepine,183.17,C9H5N5,InChI=1S/C9H5N5/c1-2-6-3-4-7-9(13-14-11-7)8(6)12-10-5-1/h1-5H,C1=CC2=CC=C3C(=NN=N3)C2=NN=C1,KYTREVLPRJOBEM-UHFFFAOYSA-N,2,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
66714983,Vafidemstat,336.4,C19H20N4O2,"InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1",C1[C@H]([C@@H]1NCC2=NN=C(O2)N)C3=CC=C(C=C3)OCC4=CC=CC=C4,XBBRLCXCBCZIOI-DLBZAZTESA-N,5,2.2,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
66734115,Pyrroloindole,154.17,C10H6N2,InChI=1S/C10H6N2/c1-2-9-8(4-6-11-9)10-7(1)3-5-12-10/h1-6H,C1=CC2=NC=CC2=C3C1=CC=N3,ZCOSUVZGFDGWFV-UHFFFAOYSA-N,2,1.2,2,NA,1,1,NA,1,NA,NA,182,NA,91,91,NA,91,NA,NA,4,5
66746909,"Azepino[4,3-b]indole",180.2,C12H8N2,InChI=1S/C12H8N2/c1-2-5-11-9(4-1)10-8-13-7-3-6-12(10)14-11/h1-8H,C1=CC=C2C(=C1)C3=CN=CC=CC3=N2,OARJKSSYYRVJLC-UHFFFAOYSA-N,2,2.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
66751253,"2-[(5Z)-5-[(3,5-Dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole",317.4,C20H19N3O,"InChI=1S/C20H19N3O/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17/h4-11,21,23H,1-3H3/b18-17?,19-10-",CC1=CC(=C(N1)/C=C\\2/C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C,CVCLJVVBHYOXDC-WQFBLXOWSA-N,7,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
66751733,Phenyltropane,201.31,C14H19N,"InChI=1S/C14H19N/c1-15-13-8-5-10-14(15,11-9-13)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-,14+/m1/s1",CN1[C@@H]2CCC[C@]1(CC2)C3=CC=CC=C3,OJSLUXYIIKQTPB-KGLIPLIRSA-N,2,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,1,1
66756796,3-Methylthienyl methacrylate,182.24,C9H10O2S,"InChI=1S/C9H10O2S/c1-6(2)8(10)11-9-7(3)4-5-12-9/h4-5H,1H2,2-3H3",CC1=C(SC=C1)OC(=O)C(=C)C,WPZWUVGLJXBHBU-UHFFFAOYSA-N,2,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
66760004,[1-Phenyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]malonic acid,380.3,C19H15F3O5,"InChI=1S/C19H15F3O5/c20-19(21,22)13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16(17(24)25)18(26)27/h1-9,14,16H,10H2,(H,24,25)(H,26,27)",C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)C(F)(F)F)C(C(=O)O)C(=O)O,MLJPLHGJBUWCBA-UHFFFAOYSA-N,6,3.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
66766582,Aminothienopyridazine,151.19,C6H5N3S,"InChI=1S/C6H5N3S/c7-6-3-5-4(8-9-6)1-2-10-5/h1-3H,(H2,7,9)",C1=CSC2=CC(=NN=C21)N,WGUNVTCKLNFADW-UHFFFAOYSA-N,2,0.6,4,NA,NA,NA,NA,3,NA,NA,365,NA,NA,NA,NA,273,NA,NA,2,7
66775537,Dithiol-disulfide,168.3,C3H4S4,"InChI=1S/C3H4S4/c4-7(5)3-1-2-6-7/h1,3H,2H2",C1C=CS(=S)(=S)S1,AVFYBUNTBGASMF-UHFFFAOYSA-N,2,3.5,1,NA,NA,NA,NA,2,NA,NA,81,NA,NA,NA,NA,162,NA,NA,2,3
66801234,"3-Chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide",469.9,C21H22ClF2N3O3S,"InChI=1S/C21H22ClF2N3O3S/c22-18-13-16(3-5-19(18)24)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(23)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2",C1CN(CCC1C2=NOC3=C2C=CC(=C3)F)CCCNS(=O)(=O)C4=CC(=C(C=C4)F)Cl,FQRIRCXYLMTNDU-UHFFFAOYSA-N,6,4.2,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
66808792,Benzopyranopyrrole,169.18,C11H7NO,InChI=1S/C11H7NO/c1-2-4-10-8(3-1)7-9-11(13-10)5-6-12-9/h1-7H,C1=CC=C2C(=C1)C=C3C(=CC=N3)O2,UVFMLHRWOVHDDI-UHFFFAOYSA-N,2,2.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
66811198,"N-[17-[2-(4-Isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy]-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carbonyl](cyclopropyl)sulfonamide",749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)",CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-UHFFFAOYSA-N,10,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
66825836,Imidazoquinazolinone,184.15,C9H4N4O,InChI=1S/C9H4N4O/c14-9-12-6-2-1-5-3-10-4-11-7(5)8(6)13-9/h1-4H,C1=CC2=NC(=O)N=C2C3=NC=NC=C31,FVGAJEWYPIQRJX-UHFFFAOYSA-N,2,0.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
66831336,2-(3-Fluoropropyl)-6-methoxynaphthalene,218.27,C14H15FO,"InChI=1S/C14H15FO/c1-16-14-7-6-12-9-11(3-2-8-15)4-5-13(12)10-14/h4-7,9-10H,2-3,8H2,1H3",COC1=CC2=C(C=C1)C=C(C=C2)CCCF,BBDZDGWIIITBGZ-UHFFFAOYSA-N,2,4.1,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
66835643,"(E,6R)-2-Methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid",452.7,C30H44O3,"InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24?,28-,29-,30+/m1/s1",C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C,AQUHIKXTCOSRFY-VKJJGEKHSA-N,4,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
66842489,"Furo[2,3-h]quinoline",169.18,C11H7NO,InChI=1S/C11H7NO/c1-2-8-3-4-10-9(5-7-13-10)11(8)12-6-1/h1-7H,C1=CC2=C(C3=C(C=C2)OC=C3)N=C1,NBIQERZFHYWUCH-UHFFFAOYSA-N,2,2.6,2,NA,NA,1,NA,NA,NA,NA,153,NA,NA,76,NA,NA,NA,NA,2,3
66848028,Aminothiazine,114.17,C4H6N2S,"InChI=1S/C4H6N2S/c5-4-2-1-3-7-6-4/h1-3,6H,5H2",C1=CSNC(=C1)N,JOPJLJTXWMIJKO-UHFFFAOYSA-N,2,0.9,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
66857735,N-[(2r)-2-(4'-Cyanobiphenyl-4-Yl)propyl]propane-2-Sulfonamide,342.5,C19H22N2O2S,"InChI=1S/C19H22N2O2S/c1-14(2)24(22,23)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(12-20)5-7-18/h4-11,14-15,21H,13H2,1-3H3/t15-/m0/s1",C[C@@H](CNS(=O)(=O)C(C)C)C1=CC=C(C=C1)C2=CC=C(C=C2)C#N,HOQAVGZLYRYHSO-HNNXBMFYSA-N,5,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
66884232,Benzyl amino purine,225.25,C12H11N5,"InChI=1S/C12H11N5/c13-12-14-7-9-11(17-12)16-10(15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)",C1=CC=C(C=C1)CC2=NC3=NC(=NC=C3N2)N,QGPBEYFLWJLIAE-UHFFFAOYSA-N,2,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
66895929,"1-Methyl-7alpha-[[4-(2,6-dichlorophenyl)piperidino]methyl]-6,7,8,9-tetrahydro-5H-benzocycloheptene-5alpha-ol",418.4,C24H29Cl2NO,"InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m1/s1",CC1=C2CC[C@H](C[C@H](C2=CC=C1)O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl,OHRDCQFCAWLDBP-UZUQRXQVSA-N,3,6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,2,2
66896718,"3-(2,3-Dihydroxyphenyl)-1-phenylprop-2-en-1-one",240.25,C15H12O3,"InChI=1S/C15H12O3/c16-13(11-5-2-1-3-6-11)10-9-12-7-4-8-14(17)15(12)18/h1-10,17-18H",C1=CC=C(C=C1)C(=O)C=CC2=C(C(=CC=C2)O)O,FCBJFMXAMYKDOA-UHFFFAOYSA-N,2,3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
66968846,Hydroxycinnamic acid amide,163.17,C9H9NO2,"InChI=1S/C9H9NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-6,11H,(H2,10,12)",C1=CC=C(C=C1)C=C(C(=O)N)O,VLEGKXSJUXLEJG-UHFFFAOYSA-N,2,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
66974738,2-[(6-Carboxyhexanoylhydrazinylidene)methyl]benzoic acid,306.31,C15H18N2O5,"InChI=1S/C15H18N2O5/c18-13(8-2-1-3-9-14(19)20)17-16-10-11-6-4-5-7-12(11)15(21)22/h4-7,10H,1-3,8-9H2,(H,17,18)(H,19,20)(H,21,22)",C1=CC=C(C(=C1)C=NNC(=O)CCCCCC(=O)O)C(=O)O,ABKJCDILEUEJSH-UHFFFAOYSA-N,2,1.4,1,NA,NA,NA,NA,1,NA,NA,86,NA,NA,NA,NA,86,NA,NA,2,2
66990600,"Hexahydropyrrolo[2,3-b]indole",160.22,C10H12N2,"InChI=1S/C10H12N2/c1-2-4-9-7(3-1)8-5-6-11-10(8)12-9/h1-2,4,7-8H,3,5-6H2,(H,11,12)",C1CN=C2C1C3CC=CC=C3N2,YGOCXQYLEOWQNL-UHFFFAOYSA-N,4,0.6,2,1,NA,NA,NA,1,NA,NA,191,96,NA,NA,NA,96,NA,NA,3,4
67004952,"Glycine, N-[2-(3,5-difluorophenyl)acetyl]-L-alanyl-2-phenyl-, 1,1-dimethylethyl ester, (2S)-",432.5,C23H26F2N2O4,"InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20?/m0/s1",C[C@@H](C(=O)NC(C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)CC2=CC(=CC(=C2)F)F,DWJXYEABWRJFSP-PVCZSOGJSA-N,2,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
67018744,Tetrahydroindenopyridine,171.24,C12H13N,"InChI=1S/C12H13N/c1-2-5-10-9(4-1)8-12-11(10)6-3-7-13-12/h1-2,4-5,13H,3,6-8H2",C1CC2=C(CC3=CC=CC=C23)NC1,UAOQXXSUJPFVBK-UHFFFAOYSA-N,2,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
67042344,Ccmi,388.2,C19H15Cl2N3O2,"InChI=1S/C19H15Cl2N3O2/c1-12-10-18(26-24-12)17(11-22-15-6-2-13(20)3-7-15)19(25)23-16-8-4-14(21)5-9-16/h2-11,22H,1H3,(H,23,25)",CC1=NOC(=C1)C(=CNC2=CC=C(C=C2)Cl)C(=O)NC3=CC=C(C=C3)Cl,VMAKIACTLSBBIY-UHFFFAOYSA-N,5,5.2,6,NA,NA,NA,NA,NA,NA,NA,489,NA,NA,NA,NA,NA,NA,NA,1,6
67045896,"1-Fluoro-2,5-bis(3-carboxy-4-hydroxystyryl)benzene",420.4,C24H17FO6,"InChI=1S/C24H17FO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)",C1=CC(=C(C=C1C=CC2=CC(=C(C=C2)O)C(=O)O)F)C=CC3=CC(=C(C=C3)O)C(=O)O,DZXZHGCGNRRJEG-UHFFFAOYSA-N,2,6,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,96,NA,96,NA,96,3,3
67095330,Alicapistat,433.5,C25H27N3O4,"InChI=1S/C25H27N3O4/c29-22-14-13-21(28(22)16-18-9-5-2-6-10-18)24(31)27-20(15-17-7-3-1-4-8-17)23(30)25(32)26-19-11-12-19/h1-10,19-21H,11-16H2,(H,26,32)(H,27,31)/t20?,21-/m1/s1",C1CC(=O)N([C@H]1C(=O)NC(CC2=CC=CC=C2)C(=O)C(=O)NC3CC3)CC4=CC=CC=C4,MMLDHJRGTZHNHV-BPGUCPLFSA-N,5,2.4,4,NA,NA,NA,NA,3,NA,NA,365,NA,NA,NA,NA,273,NA,NA,2,7
67116280,Seltorexant,407.4,C21H22FN7O,"InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3",CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C,SQOCEMCKYDVLMM-UHFFFAOYSA-N,9,2.8,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
67156097,Triazolothiadiazine,139.14,C3HN5S,InChI=1S/C3HN5S/c1-2-3(6-7-5-2)9-8-4-1/h1H,C1=C2C(=NN=N2)SN=N1,DZCJZBPBJLJJCT-UHFFFAOYSA-N,2,-0.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
67204387,Isolecanoric acid,318.28,C16H14O7,"InChI=1S/C16H14O7/c1-7-3-9(17)5-11(19)13(7)16(22)23-12-6-10(18)4-8(2)14(12)15(20)21/h3-6,17-19H,1-2H3,(H,20,21)",CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O,DANZDSKFOPOJCC-UHFFFAOYSA-N,3,3.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
67222866,"7,8-Dimethylquinoxalino[2,3-f][1,10]phenanthroline",310.4,C20H14N4,"InChI=1S/C20H14N4/c1-11-10-22-19-16(12(11)2)20-18(13-6-5-9-21-17(13)19)23-14-7-3-4-8-15(14)24-20/h3-10H,1-2H3",CC1=CN=C2C(=C1C)C3=NC4=CC=CC=C4N=C3C5=C2N=CC=C5,ORJCWNHUOREFAT-UHFFFAOYSA-N,4,3.9,NA,4,NA,1,NA,6,NA,NA,NA,299,NA,75,NA,449,NA,NA,3,11
67278758,5-Oxohexahydroquinoline,151.21,C9H13NO,"InChI=1S/C9H13NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h4,7,10H,1-3,5-6H2",C1CC2C(=O)CCC=C2NC1,WWLVXSFPFCJOHE-UHFFFAOYSA-N,2,1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
67326025,Phenoxy thiophene sulphonamide,255.3,C10H9NO3S2,"InChI=1S/C10H9NO3S2/c12-16(13,10-7-4-8-15-10)11-14-9-5-2-1-3-6-9/h1-8,11H",C1=CC=C(C=C1)ONS(=O)(=O)C2=CC=CS2,CXBLWIRXCMJQLI-UHFFFAOYSA-N,2,2.8,1,NA,NA,1,NA,2,NA,NA,96,NA,NA,96,NA,191,NA,NA,3,4
67454400,Reldesemtiv,384.4,C19H18F2N6O,"InChI=1S/C19H18F2N6O/c20-13-6-19(7-13,16-15(21)2-1-4-23-16)11-26-18-24-8-14(9-25-18)27-5-3-12(10-27)17(22)28/h1-5,8-10,13H,6-7,11H2,(H2,22,28)(H,24,25,26)",C1C(CC1(CNC2=NC=C(C=N2)N3C=CC(=C3)C(=O)N)C4=C(C=CC=N4)F)F,MQXWPWOCXGARRK-UHFFFAOYSA-N,7,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
67458297,Aminobenzoxadiazole,135.12,C6H5N3O,"InChI=1S/C6H5N3O/c7-4-2-1-3-5-6(4)8-9-10-5/h1-3H,7H2",C1=CC(=C2C(=C1)ON=N2)N,GPTBLSGVYUHIMW-UHFFFAOYSA-N,2,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
67495834,"2-Fluoro-6-[[(3S)-oxolan-3-yl]amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide",399.5,C22H26FN3O3,"InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1",CC1=CN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C(=C3)F)C(=O)N)N[C@H]4CCOC4,GAGDTKJJVCLACJ-ZDUSSCGKSA-N,8,3.2,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,100,NA,NA,NA,100,2,2
67601759,Dihydroxyimidazolidine,104.11,C3H8N2O2,"InChI=1S/C3H8N2O2/c6-4-1-2-5(7)3-4/h6-7H,1-3H2",C1CN(CN1O)O,JLLNQGHQFQJAKQ-UHFFFAOYSA-N,2,-0.8,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
67623286,3h-Phenylisopropyladenosine,387.4,C19H25N5O4,"InChI=1S/C19H25N5O4/c1-11(2)19(24-10-23-14-16(20)21-9-22-17(14)24)18(27,12-6-4-3-5-7-12)15(26)13(8-25)28-19/h3-4,6,9-11,13,15,25-27H,5,7-8H2,1-2H3,(H2,20,21,22)/t13-,15-,18-,19-/m1/s1",CC(C)[C@@]1([C@]([C@@H]([C@H](O1)CO)O)(C2=CC=CCC2)O)N3C=NC4=C(N=CN=C43)N,OCSBSVHJFROYPS-SVYNMNNPSA-N,2,0.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
67633468,"2-Quinolinemethanol, 8-amino-",174.2,C10H10N2O,"InChI=1S/C10H10N2O/c11-9-3-1-2-7-4-5-8(6-13)12-10(7)9/h1-5,13H,6,11H2",C1=CC2=C(C(=C1)N)N=C(C=C2)CO,WQHCVJRXTUHYII-UHFFFAOYSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
67660122,(2-Tetrahydrofuranyloxy)ethyl methacrylate,200.23,C10H16O4,"InChI=1S/C10H16O4/c1-8(2)10(11)14-7-6-13-9-4-3-5-12-9/h9H,1,3-7H2,2H3",CC(=C)C(=O)OCCOC1CCCO1,CHRMKNAJRPJMDG-UHFFFAOYSA-N,2,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
67699084,(4-Iodophenyl)tropane,327.2,C14H18IN,"InChI=1S/C14H18IN/c1-16-13-3-2-9-14(16,10-8-13)11-4-6-12(15)7-5-11/h4-7,13H,2-3,8-10H2,1H3/t13-,14+/m1/s1",CN1[C@@H]2CCC[C@]1(CC2)C3=CC=C(C=C3)I,AGEIRNYXMCEJRN-KGLIPLIRSA-N,2,3.7,NA,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,1,1
67730950,Aminopropyl carbazole,224.3,C15H16N2,"InChI=1S/C15H16N2/c16-10-4-6-11-5-3-8-13-12-7-1-2-9-14(12)17-15(11)13/h1-3,5,7-9,17H,4,6,10,16H2",C1=CC=C2C(=C1)C3=CC=CC(=C3N2)CCCN,PWKANYWIFBFMCF-UHFFFAOYSA-N,2,3.1,1,NA,NA,7,NA,6,NA,NA,82,NA,NA,576,NA,494,NA,NA,3,14
67833251,Methoxphenidine,295.4,C20H25NO,"InChI=1S/C20H25NO/c1-22-20-13-7-6-12-18(20)19(21-14-8-3-9-15-21)16-17-10-4-2-5-11-17/h2,4-7,10-13,19H,3,8-9,14-16H2,1H3",COC1=CC=CC=C1C(CC2=CC=CC=C2)N3CCCCC3,QXXCUXIRBHSITD-UHFFFAOYSA-N,4,4.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
67915938,"Pyrido[3,4-g]quinazoline",181.19,C11H7N3,InChI=1S/C11H7N3/c1-2-12-5-9-3-10-6-13-7-14-11(10)4-8(1)9/h1-7H,C1=CN=CC2=CC3=CN=CN=C3C=C21,LQJNVTJYPGJGRH-UHFFFAOYSA-N,2,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
67975165,5-Azaspiro[2.3]hexane,83.13,C5H9N,"InChI=1S/C5H9N/c1-2-5(1)3-6-4-5/h6H,1-4H2",C1CC12CNC2,RHVACWSWOHDPBX-UHFFFAOYSA-N,2,0.2,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
67979346,Lanabecestat,412.5,C26H28N4O,"InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22?,25?,26-/m0/s1",CC#CC1=CC(=CN=C1)C2=CC3=C(CC4([C@]35N=C(C(=N5)N)C)CCC(CC4)OC)C=C2,WKDNQONLGXOZRG-BOPKNSRXSA-N,10,3,14,4,NA,NA,NA,4,NA,NA,1164,333,NA,NA,NA,333,NA,NA,3,22
68107965,"Benzamide, 5-(2-fluoro-4-pyridinyl)-2-(phenylmethoxy)-N-3-pyridinyl-",399.4,C24H18FN3O2,"InChI=1S/C24H18FN3O2/c25-23-14-19(10-12-27-23)18-8-9-22(30-16-17-5-2-1-3-6-17)21(13-18)24(29)28-20-7-4-11-26-15-20/h1-15H,16H2,(H,28,29)",C1=CC=C(C=C1)COC2=C(C=C(C=C2)C3=CC(=NC=C3)F)C(=O)NC4=CN=CC=C4,WCIGMFCFPXZRMQ-UHFFFAOYSA-N,8,4.1,NA,NA,NA,12,NA,3,NA,NA,NA,NA,NA,998,NA,249,NA,NA,2,15
68210102,"(S)-1-(Sec-Butyl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-methyl-6-(6-(piperazin-1-yl)pyridin-3-yl)-1H-indole-4-carboxamide",526.7,C31H38N6O2,"InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1",CC[C@H](C)N1C=C(C2=C(C=C(C=C21)C3=CN=C(C=C3)N4CCNCC4)C(=O)NCC5=C(C=C(NC5=O)C)C)C,FKSFKBQGSFSOSM-QFIPXVFZSA-N,10,3.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,139,NA,NA,1,2
68254185,Atabecestat,367.4,C18H14FN5OS,"InChI=1S/C18H14FN5OS/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-8,10H,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1",C[C@]1(C=CSC(=N1)N)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F,VLLFGVHGKLDDLW-SFHVURJKSA-N,9,2,9,3,NA,NA,NA,2,NA,NA,762,254,NA,NA,NA,169,NA,NA,3,14
68265830,"(2S,4As,6aR,6bR,12aS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid",470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22?,23?,26-,27+,28+,29+,30-/m1/s1",C[C@]12CC[C@](CC1C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-PJABPKGGSA-N,7,6.4,7,1,NA,3,NA,4,NA,NA,411,59,NA,176,NA,235,NA,NA,4,15
68279301,2-[4-(5-Chlorobenzo[d]thiazol-2-yl)phenoxy]-2-methylpropanoic acid,347.8,C17H14ClNO3S,"InChI=1S/C17H14ClNO3S/c1-17(2,16(20)21)22-12-6-3-10(4-7-12)15-19-13-9-11(18)5-8-14(13)23-15/h3-9H,1-2H3,(H,20,21)",CC(C)(C(=O)O)OC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl,HJOJVKDSEPDKSE-UHFFFAOYSA-N,4,4.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
68280141,"2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline",246.3,C14H18N2O2,"InChI=1S/C14H18N2O2/c1-13(2)14(3,4)16-11(15-13)9-5-7-10(8-6-9)12(17)18/h5-8H,1-4H3,(H,15,16)(H,17,18)",CC1(C(N=C(N1)C2=CC=C(C=C2)C(=O)O)(C)C)C,WEQXIFYQLANHSH-UHFFFAOYSA-N,2,1.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
68352357,"1,3-Diisopropyl-1-[2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetyl]-urea",364.4,C16H24N6O4,"InChI=1S/C16H24N6O4/c1-9(2)18-15(25)22(10(3)4)11(23)7-21-8-17-13-12(21)14(24)20(6)16(26)19(13)5/h8-10H,7H2,1-6H3,(H,18,25)",CC(C)NC(=O)N(C(C)C)C(=O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C,NDUQXXCBPZEHEN-UHFFFAOYSA-N,2,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
68380304,CID 68380304,492.5,C24H24F4N4O3,"InChI=1S/C24H24F4N4O3/c1-14-11-30(13-29-14)19-5-6-20-23(34)31(8-9-32(20)22(19)33)15(2)12-35-21-7-4-17(25)10-18(21)16(3)24(26,27)28/h4-7,10-11,13,15-16H,8-9,12H2,1-3H3/t15-,16+/m0/s1",CC1=CN(C=N1)C2=CC=C3C(=O)N(CCN3C2=O)[C@@H](C)COC4=C(C=C(C=C4)F)[C@@H](C)C(F)(F)F,XZFBQMFLEPCQCW-JKSUJKDBSA-N,8,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
68443995,"3,5-Dimethoxy-4-hydroxystilbene",256.3,C16H16O3,"InChI=1S/C16H16O3/c1-18-14-10-13(11-15(19-2)16(14)17)9-8-12-6-4-3-5-7-12/h3-11,17H,1-2H3",COC1=CC(=CC(=C1O)OC)C=CC2=CC=CC=C2,MIEOHEFZZJSNMM-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
68465774,Oxazolopiperidone,138.12,C6H6N2O2,"InChI=1S/C6H6N2O2/c9-5-2-1-4-6(8-5)10-3-7-4/h3H,1-2H2,(H,8,9)",C1CC(=O)NC2=C1N=CO2,PWWIZHFJURAHJX-UHFFFAOYSA-N,2,-0.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
68514690,"Dimethyl-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline",193.24,C11H15NO2,"InChI=1S/C11H15NO2/c1-6-8-3-4-12-5-9(8)7(2)11(14)10(6)13/h12-14H,3-5H2,1-2H3",CC1=C2CCNCC2=C(C(=C1O)O)C,ULIBGRHZVMSZHE-UHFFFAOYSA-N,2,1.3,NA,NA,NA,9,NA,2,8,NA,NA,NA,NA,762,NA,169,677,NA,3,19
68548065,"1-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-6-heptene-3,5-dione",386.4,C21H22O7,"InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3",COC1=C(C=CC(=C1)C=CC(=O)CC(=O)CC(C2=CC(=C(C=C2)O)OC)O)O,NKDVMZOMVJQUDC-UHFFFAOYSA-N,2,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
68589921,Prenylchalcone,276.4,C20H20O,"InChI=1S/C20H20O/c1-16(2)12-13-17-8-6-7-9-18(17)14-15-20(21)19-10-4-3-5-11-19/h3-12,14-15H,13H2,1-2H3",CC(=CCC1=CC=CC=C1C=CC(=O)C2=CC=CC=C2)C,OEKHRHDLXBHAFM-UHFFFAOYSA-N,1,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
68612506,"2-[4,5-Bis(methylsulfanyl)-1H-pyrrol-2-yl]-3,5-diphenyl-1H-tetrazole",381.5,C19H19N5S2,"InChI=1S/C19H19N5S2/c1-25-16-13-17(20-19(16)26-2)24-22-18(14-9-5-3-6-10-14)21-23(24)15-11-7-4-8-12-15/h3-13,20H,1-2H3,(H,21,22)",CSC1=C(NC(=C1)N2NC(=NN2C3=CC=CC=C3)C4=CC=CC=C4)SC,CXUYBMVCLZYSKG-UHFFFAOYSA-N,1,7.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
68661247,Trp-Lys-Tyr-Met-Val-Met-NH2,856.1,C41H61N9O7S2,"InChI=1S/C41H61N9O7S2/c1-24(2)35(41(57)46-31(36(44)52)16-19-58-3)50-39(55)33(17-20-59-4)48-40(56)34(21-25-12-14-27(51)15-13-25)49-38(54)32(11-7-8-18-42)47-37(53)29(43)22-26-23-45-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,45,51H,7-8,11,16-22,42-43H2,1-4H3,(H2,44,52)(H,46,57)(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t29-,31-,32-,33-,34-,35-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N,FMBGOORJEKQQLG-LXOXETEGSA-N,2,1.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
68665280,Pyrroloindoline,158.2,C10H10N2,"InChI=1S/C10H10N2/c1-2-9-8(4-6-11-9)10-7(1)3-5-12-10/h1-2,4,6,11-12H,3,5H2",C1CNC2=C1C=CC3=C2C=CN3,ACIADIFDPPYYRZ-UHFFFAOYSA-N,2,2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
68729379,Tetrahydrofurobenzofuran,162.18,C10H10O2,"InChI=1S/C10H10O2/c1-2-9-8(4-6-11-9)10-7(1)3-5-12-10/h2,4,6-7H,1,3,5H2",C1COC2=C3C=COC3=CCC21,VOCIDCRQVWWXDF-UHFFFAOYSA-N,2,1.2,2,1,NA,NA,NA,1,NA,NA,191,96,NA,NA,NA,96,NA,NA,3,4
68731412,Boc-diphenylalanine,341.4,C20H23NO4,"InChI=1S/C20H23NO4/c1-19(2,3)25-18(24)20(4,17(22)23)21(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3,(H,22,23)/t20-/m0/s1",C[C@](C(=O)O)(C(=O)OC(C)(C)C)N(C1=CC=CC=C1)C2=CC=CC=C2,HVWUPVHIFLOKHP-FQEVSTJZSA-N,2,4.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
68764898,"(3s)-1-{(1s,2r,4r)-4-[Methyl(Propan-2-Yl)amino]-2-Propylcyclohexyl}-3-{[6-(Trifluoromethyl)quinazolin-4-Yl]amino}pyrrolidin-2-One",491.6,C26H36F3N5O,"InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1",CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)NC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)N(C)C(C)C,NUJWKQSEJDYCDB-GNRVTEMESA-N,9,5.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
68767397,Indenoquinoline,217.26,C16H11N,"InChI=1S/C16H11N/c1-2-6-13-12(4-1)10-15-14(13)8-7-11-5-3-9-17-16(11)15/h1-9H,10H2",C1C2=CC=CC=C2C3=C1C4=C(C=CC=N4)C=C3,ZDPDDOIOIKNGEJ-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
68831425,1-((R)-6-Fluorochroman-2-yl)-2-(((R)-2-((R)-6-fluorochroman-2-yl)-2-hydroxyethyl)amino)ethanol,405.4,C22H25F2NO4,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18?,21-,22-/m1/s1",C1CC2=C(C=CC(=C2)F)O[C@H]1[C@@H](CNCC([C@H]3CCC4=C(O3)C=CC(=C4)F)O)O,KOHIRBRYDXPAMZ-JJTQDJFQSA-N,9,3,5,NA,NA,NA,NA,NA,NA,NA,284,NA,NA,NA,NA,NA,NA,NA,1,5
68863345,Diphenylpropylacetate,254.32,C17H18O2,"InChI=1S/C17H18O2/c1-14(18)19-13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3",CC(=O)OCCC(C1=CC=CC=C1)C2=CC=CC=C2,FXNHPQQZZXRUAG-UHFFFAOYSA-N,2,3.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
68879595,(1Z)-1-(5-Acetyloxy3-ethyl-2(3H)-benzothiazolylidene)-2-propanone,277.34,C14H15NO3S,"InChI=1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3",CCN1C2=C(C=CC(=C2)OC(=O)C)SC1=CC(=O)C,RLEOCVDWLAYGRX-UHFFFAOYSA-N,2,2.3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
68936731,3-[(6-Methylpyridin-2-yl)ethynyl]cyclohex-2-en-1-one,211.26,C14H13NO,"InChI=1S/C14H13NO/c1-11-4-2-6-13(15-11)9-8-12-5-3-7-14(16)10-12/h2,4,6,10H,3,5,7H2,1H3",CC1=NC(=CC=C1)C#CC2=CC(=O)CCC2,ACZNCLRHSFNGTB-UHFFFAOYSA-N,4,1.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
69084898,Unii-3I1803DK5Z,374.8,C22H15ClN2O2,"InChI=1S/C22H15ClN2O2/c23-19-9-5-4-8-18(19)21-20(25-22(26)27-21)17-12-16(13-24-14-17)11-10-15-6-2-1-3-7-15/h1-9,12-14,20-21H,(H,25,26)/t20-,21-/m1/s1",C1=CC=C(C=C1)C#CC2=CC(=CN=C2)[C@@H]3[C@H](OC(=O)N3)C4=CC=CC=C4Cl,IAYVUQJOKDFLAL-NHCUHLMSSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
69093374,2-Methyl-2-(3-methyl-4-((4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)-1H-pyrazol-1-yl)propanenitrile,339.32,C14H16F3N7,"InChI=1S/C14H16F3N7/c1-8-10(6-24(23-8)13(2,3)7-18)21-12-20-5-9(14(15,16)17)11(19-4)22-12/h5-6H,1-4H3,(H2,19,20,21,22)",CC1=NN(C=C1NC2=NC=C(C(=N2)NC)C(F)(F)F)C(C)(C)C#N,ZPPUMAMZIMPJGP-UHFFFAOYSA-N,9,2.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
69101505,Dihydropyranopyrazole,122.12,C6H6N2O,"InChI=1S/C6H6N2O/c1-2-5-6(9-3-1)4-7-8-5/h1-4,7-8H",C1=COC2=CNNC2=C1,LGSWWSDRTMRRNH-UHFFFAOYSA-N,2,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
69150705,Ethyl 2-(2-chlorobenzyl)acrylate,224.68,C12H13ClO2,"InChI=1S/C12H13ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7H,2-3,8H2,1H3",CCOC(=O)C(=C)CC1=CC=CC=C1Cl,VTAOWWAFBSFWSG-UHFFFAOYSA-N,4,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
69160659,Dicyano-methylene-4H-pyran,144.13,C8H4N2O,"InChI=1S/C8H4N2O/c1-6-2-3-11-8(5-10)7(6)4-9/h2-3H,1H2",C=C1C=COC(=C1C#N)C#N,CTHBXFHOMFCIDP-UHFFFAOYSA-N,2,0.7,2,NA,NA,NA,NA,2,NA,NA,162,NA,NA,NA,NA,162,NA,NA,2,4
69168547,"[(8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40?,41+,42-,43+,44+,46+,47-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,IMXSFYNMSOULQS-PPBRESQMSA-N,4,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
69256407,Arg-His,311.34,C12H21N7O3,"InChI=1S/C12H21N7O3/c13-8(2-1-3-17-12(14)15)10(20)19-9(11(21)22)4-7-5-16-6-18-7/h5-6,8-9H,1-4,13H2,(H,16,18)(H,19,20)(H,21,22)(H4,14,15,17)/t8-,9-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N,BNODVYXZAAXSHW-IUCAKERBSA-N,5,-4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
69304032,"3',5,7-Trihydroxy-4-methoxyflavanone",302.28,C16H14O6,"InChI=1S/C16H14O6/c1-21-16-13-11(19)6-10(18)7-12(13)22-15(14(16)20)8-3-2-4-9(17)5-8/h2-7,15-19H,1H3",COC1C(=O)C(OC2=CC(=CC(=C12)O)O)C3=CC(=CC=C3)O,XMKJEGVCUJNTGF-UHFFFAOYSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
69333865,Trihydroxycholanic acid,408.6,C24H40O5,"InChI=1S/C24H40O5/c1-14(20(25)24(28,29)21(26)27)17-9-10-18-16-8-7-15-6-4-5-12-22(15,2)19(16)11-13-23(17,18)3/h14-20,25,28-29H,4-13H2,1-3H3,(H,26,27)/t14-,15?,16-,17+,18-,19-,20?,22-,23+/m0/s1",C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C)C(C(C(=O)O)(O)O)O,AYNUEFSRHKFCNX-DOASKDFYSA-N,2,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
69351741,"9H-Xanthene-9-propanoic acid, alpha-amino-alpha-((1S,2S)-2-carboxycyclopropyl)-, (alphaS)-",353.4,C20H19NO5,"InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13-,15?,20-/m0/s1",C1[C@@H](C1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O,VLZBRVJVCCNPRJ-UKEAJUSLSA-N,5,-0.2,4,1,NA,8,NA,7,4,NA,258,65,NA,517,NA,452,258,NA,5,24
69446284,"Carbamic acid [(3R,5S,6R,7S,10S,11S)-21-[2-(dimethylamino)ethylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] ester",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/t18-,20+,25+,26+,28-,30+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC,KUFRQPKVAWMTJO-LVKYINPESA-N,3,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
69471377,"4-((6Bs,10aR)-3-methyl-2,3,6b,9,10,10a-hexahydro-1H-pyrido[3',4':4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl)-1-(4-fluorophenyl)-1-butanone",393.5,C24H28FN3O,"InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m1/s1",CN1CCN2[C@@H]3CCN(C[C@@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F,HOIIHACBCFLJET-NHCUHLMSSA-N,8,3.8,4,8,NA,1,NA,2,1,NA,314,628,NA,78,NA,157,78,NA,5,16
69476685,Tetrahydroisoxazolopyridinol,140.14,C6H8N2O2,"InChI=1S/C6H8N2O2/c9-6-5-4(8-10-6)2-1-3-7-5/h1-3,5-9H",C1=CNC2C(ONC2=C1)O,QOXOBZTVRSWSSY-UHFFFAOYSA-N,2,0.2,NA,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,2,2
69482269,Amino-3-hydroxy-5-methylisoxazolepropionic acid,188.18,C7H12N2O4,"InChI=1S/C7H12N2O4/c1-4-6(8)7(12,9-13-4)3-2-5(10)11/h9,12H,2-3,8H2,1H3,(H,10,11)",CC1=C(C(NO1)(CCC(=O)O)O)N,XARWUUKHIOBGLS-UHFFFAOYSA-N,2,-3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
69554679,"1H-Pyrazolo[1,2-b]phthalazine-5,10-dione",200.19,C11H8N2O2,"InChI=1S/C11H8N2O2/c14-10-8-4-1-2-5-9(8)11(15)13-7-3-6-12(10)13/h1-6H,7H2",C1C=CN2N1C(=O)C3=CC=CC=C3C2=O,YHLMSNRQMYBLLW-UHFFFAOYSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
69612603,Chembl4177295,304.39,C16H24N4O2,"InChI=1S/C16H24N4O2/c1-3-5-11-6-8-16(9-11,7-4-2)20-14(21)12-13(18-10-17-12)19-15(20)22/h10-11H,3-9H2,1-2H3,(H,17,18)(H,19,22)",CCCC1CCC(C1)(CCC)N2C(=O)C3=C(NC2=O)N=CN3,KDVDHEFNRCQNIQ-UHFFFAOYSA-N,6,3.6,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
69612706,trans-1-(4-Hydroxycyclohexyl)-4-(fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazole,368.4,C20H21FN4O2,"InChI=1S/C20H21FN4O2/c1-27-20-22-11-10-17(24-20)19-18(15-4-2-3-5-16(15)21)23-12-25(19)13-6-8-14(26)9-7-13/h2-5,10-14,26H,6-9H2,1H3",COC1=NC=CC(=N1)C2=C(N=CN2C3CCC(CC3)O)C4=CC=CC=C4F,AQPITJHVHMHRTE-UHFFFAOYSA-N,2,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
69620381,1-Fluoro-3-(2-(4-(methylamino)phenyl)quinolin-6-yloxy)propan-2-ol,326.4,C19H19FN2O2,"InChI=1S/C19H19FN2O2/c1-21-15-5-2-13(3-6-15)18-8-4-14-10-17(7-9-19(14)22-18)24-12-16(23)11-20/h2-10,16,21,23H,11-12H2,1H3",CNC1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OCC(CF)O,QXGZMQJLUUBGMN-UHFFFAOYSA-N,7,3.5,7,3,NA,NA,NA,5,1,NA,607,260,NA,NA,NA,434,87,NA,4,16
69624989,Methyl-N-(1-methylpropyl)-3 isoquinolinecarboxamide,242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-4-10(2)16-15(18)14-9-12-7-5-6-8-13(12)11(3)17-14/h5-10H,4H2,1-3H3,(H,16,18)",CCC(C)NC(=O)C1=CC2=CC=CC=C2C(=N1)C,DKBAEDYBZWGLEB-UHFFFAOYSA-N,2,3.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
69626729,"7h-Thiazolo[3,2-b][1,2,4]triazin-7-one",153.16,C5H3N3OS,InChI=1S/C5H3N3OS/c9-4-3-6-8-1-2-10-5(8)7-4/h1-3H,C1=CSC2=NC(=O)C=NN21,HQLNTGDIBZGLRB-UHFFFAOYSA-N,2,0.2,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
69636646,2-Amino-4-[(2E)-3-(naphthalen-2-yl)prop-2-en-1-yl]pentanedioic acid,313.3,C18H19NO4,"InChI=1S/C18H19NO4/c19-16(18(22)23)11-15(17(20)21)7-3-4-12-8-9-13-5-1-2-6-14(13)10-12/h1-6,8-10,15-16H,7,11,19H2,(H,20,21)(H,22,23)/b4-3+",C1=CC=C2C=C(C=CC2=C1)/C=C/CC(CC(C(=O)O)N)C(=O)O,KNAYYBRIBNEIAL-ONEGZZNKSA-N,7,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
69663569,Sulfonamido-oxine,161.18,C5H7NO3S,"InChI=1S/C5H7NO3S/c6-10(7,8)5-3-1-2-4-9-5/h1-5H,(H2,6,7,8)",C1=CC(OC=C1)S(=O)(=O)N,FGIJYJBPKNTSJX-UHFFFAOYSA-N,2,0,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
69824606,Depo-Provera,386.5,C24H34O4,"InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14?,18-,19+,20+,22-,23+,24-/m1/s1",CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,PSGAAPLEWMOORI-UOHNGVEBSA-N,8,4.1,1,NA,NA,NA,NA,1,NA,NA,59,NA,NA,NA,NA,59,NA,NA,2,2
69879809,Cyclocurcumin,368.4,C21H20O6,"InChI=1S/C21H20O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h3-11,19,23-24H,12H2,1-2H3/b6-3+",COC1=C(C=CC(=C1)/C=C/C2=CC(=O)CC(O2)C3=CC(=C(C=C3)O)OC)O,IZLBLUIBVMGMIY-ZZXKWVIFSA-N,7,3,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
69954911,2-[[4-(Trifluoromethyl)phenyl]methyl]-1H-indole,275.27,C16H12F3N,"InChI=1S/C16H12F3N/c17-16(18,19)13-7-5-11(6-8-13)9-14-10-12-3-1-2-4-15(12)20-14/h1-8,10,20H,9H2",C1=CC=C2C(=C1)C=C(N2)CC3=CC=C(C=C3)C(F)(F)F,SJGQTBVINYFPTP-UHFFFAOYSA-N,1,5,11,1,1,7,NA,20,1,NA,651,59,59,415,NA,1184,59,NA,6,41
69989123,Aminochalcone,223.27,C15H13NO,"InChI=1S/C15H13NO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-11H,16H2",C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=C2N,DKQIZRNNADMWTR-UHFFFAOYSA-N,2,3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
70011181,Styrylxanthine,254.24,C13H10N4O2,"InChI=1S/C13H10N4O2/c18-12-10-11(15-8-14-10)16-13(19)17(12)7-6-9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,19)",C1=CC=C(C=C1)C=CN2C(=O)C3=C(NC2=O)N=CN3,ZYBPEVBYIUDJJB-UHFFFAOYSA-N,2,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
70065236,Methyl-(4-methoxyphenyl)-propanedioic acid,224.21,C11H12O5,"InChI=1S/C11H12O5/c1-11(9(12)13,10(14)15)7-3-5-8(16-2)6-4-7/h3-6H,1-2H3,(H,12,13)(H,14,15)",CC(C1=CC=C(C=C1)OC)(C(=O)O)C(=O)O,BHWGBUVHQSDQQB-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
70129641,3beta-(4-Chlorophenyl) tropane,235.75,C14H18ClN,"InChI=1S/C14H18ClN/c1-16-13-6-7-14(16)9-11(8-13)10-2-4-12(15)5-3-10/h2-5,11,13-14H,6-9H2,1H3/t11?,13-,14+",CN1[C@@H]2CC[C@H]1CC(C2)C3=CC=C(C=C3)Cl,QEHZKRWVYAVCDB-QXMXGUDHSA-N,2,3.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
70141270,3a-Hydroxyfuroindoline,177.2,C10H11NO2,"InChI=1S/C10H11NO2/c12-10-3-1-8-7(2-6-13-8)9(10)11-5-4-10/h1-2,6,11-12H,3-5H2",C1CNC2=C3C=COC3=CCC21O,JELAVQZCWYSCNL-UHFFFAOYSA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
70291624,"2-Chloro-21H,23H-porphyrin",344.8,C20H13ClN4,"InChI=1S/C20H13ClN4/c21-19-10-18-9-16-4-3-14(23-16)7-12-1-2-13(22-12)8-15-5-6-17(24-15)11-20(19)25-18/h1-11,23,25H",C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)Cl,FJILELGONJJLOL-UHFFFAOYSA-N,2,4.5,1,1,NA,NA,NA,2,NA,NA,75,75,NA,NA,NA,150,NA,NA,3,4
70499527,Furofuranone,124.09,C6H4O3,"InChI=1S/C6H4O3/c7-6-3-5-4(9-6)1-2-8-5/h1-2H,3H2",C1C2=C(C=CO2)OC1=O,BBMXYUMUEYABBY-UHFFFAOYSA-N,2,0.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
70630730,Indolyl hydantoin,215.21,C11H9N3O2,"InChI=1S/C11H9N3O2/c15-10-6-14(11(16)13-10)9-5-7-3-1-2-4-8(7)12-9/h1-5,12H,6H2,(H,13,15,16)",C1C(=O)NC(=O)N1C2=CC3=CC=CC=C3N2,JLNOILAHFXGFPG-UHFFFAOYSA-N,2,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
70639872,Isogambogic acid,628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27?,36-,37?,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45C6C[C@@H](C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\\C)/C(=O)O)O)C)C,GEZHEQNLKAOMCA-CAYOSERRSA-N,5,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
70673567,LYS01 free base,440.4,C23H23Cl2N5,"InChI=1S/C23H23Cl2N5/c1-30(12-10-28-20-6-8-26-22-14-16(24)2-4-18(20)22)13-11-29-21-7-9-27-23-15-17(25)3-5-19(21)23/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)",CN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)CCNC3=C4C=CC(=CC4=NC=C3)Cl,WDGQVCRQXSYPCW-UHFFFAOYSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
70674149,"8-(Trifluoromethyl)-1,2,3,4,5-benzopentathiepin-6-amine",319.4,C7H4F3NS5,"InChI=1S/C7H4F3NS5/c8-7(9,10)3-1-4(11)6-5(2-3)12-14-16-15-13-6/h1-2H,11H2",C1=C(C=C2C(=C1N)SSSSS2)C(F)(F)F,YKFGOBADMHOIFW-UHFFFAOYSA-N,6,3.6,5,1,2,NA,NA,8,NA,NA,404,81,162,NA,NA,647,NA,NA,4,16
70676474,3-[Naphthalen-2-yl(propoxy)methyl]azetidine,255.35,C17H21NO,"InChI=1S/C17H21NO/c1-2-9-19-17(16-11-18-12-16)15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,16-18H,2,9,11-12H2,1H3",CCCOC(C1CNC1)C2=CC3=CC=CC=C3C=C2,DWXUZONDTARNBN-UHFFFAOYSA-N,0,3.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
70678419,Bioymifi,494.3,C22H12BrN3O4S,"InChI=1S/C22H12BrN3O4S/c23-12-2-4-13(5-3-12)26-21(29)18(31-22(26)24)10-14-6-8-17(30-14)11-1-7-15-16(9-11)20(28)25-19(15)27/h1-10,24H,(H,25,27,28)/b18-10-,24-22?",C1=CC(=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC5=C(C=C4)C(=O)NC5=O)/SC2=N)Br,ULBOWKXOFOTCMU-NLDKGBHCSA-N,6,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
70678540,Chondroitin sulfate A,477.4,C14H23NO15S,"InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,AVJBPWGFOQAPRH-MMPMEFKSSA-N,6,-4.9,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
70678558,Copaene,204.35,C15H24,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1",CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C,VLXDPFLIRFYIME-XIQJJJERSA-N,7,4.5,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
70678949,"1-O-(1-O-Palmitoyl-2-O-tuberculostearoylglycero-3-phosphono)-2,5-di-O-D-mannopyranosyl-1-alpha-D-myo-inositol",1177.4,C56H105O23P,"InChI=1S/C56H105O23P/c1-4-6-8-10-12-13-14-15-16-17-18-23-27-31-41(59)72-35-38(74-42(60)32-28-24-20-19-22-26-30-37(3)29-25-21-11-9-7-5-2)36-73-80(70,71)79-54-52(77-55-50(68)45(63)43(61)39(33-57)75-55)48(66)47(65)49(67)53(54)78-56-51(69)46(64)44(62)40(34-58)76-56/h37-40,43-58,61-69H,4-36H2,1-3H3,(H,70,71)/t37?,38?,39-,40-,43-,44-,45+,46+,47?,48-,49+,50+,51+,52-,53-,54?,55-,56-/m1/s1",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCC(C)CCCCCCCC,WQFXOEJTASQGNX-BJDKLHCZSA-N,3,8.4,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
70679036,N(6)-(Glycylglycyl)-L-lysine,260.29,C10H20N4O4,"InChI=1S/C10H20N4O4/c11-5-8(15)14-6-9(16)13-4-2-1-3-7(12)10(17)18/h7H,1-6,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t7-/m0/s1",C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N,VSRKLTXYQXXAJP-ZETCQYMHSA-N,4,-4.5,1,NA,NA,1,NA,1,NA,NA,91,NA,NA,91,NA,91,NA,NA,3,3
70685091,"(1R,6S)-6-Hydroxy-5-methylidene-1-[(1S,2S)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione",302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11-,12+/m0/s1",C[C@](CO)([C@@H]([C@]12C(=O)N[C@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-ZZKLTDFHSA-N,6,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
70686864,Quinone form,441.5,C24H27NO5S,"InChI=1S/C24H27NO5S/c1-14-11-19(26)15(2)18(21(14)27)9-10-24(3,4)13-30-17-7-5-16(6-8-17)12-20-22(28)25-23(29)31-20/h5-8,11,20H,9-10,12-13H2,1-4H3,(H,25,28,29)",CC1=CC(=O)C(=C(C1=O)CCC(C)(C)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3)C,FZZHAEBWLMVRHU-UHFFFAOYSA-N,3,4.4,1,NA,NA,2,NA,NA,NA,NA,83,NA,NA,165,NA,NA,NA,NA,2,3
70687267,Bornaprinum,329.5,C21H31NO2,"InChI=1S/C21H31NO2/c1-3-22(4-2)13-8-14-24-20(23)21(18-9-6-5-7-10-18)16-17-11-12-19(21)15-17/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3/t17-,19+,21?/m1/s1",CCN(CC)CCCOC(=O)C1(C[C@@H]2CC[C@H]1C2)C3=CC=CC=C3,BDNMABJZSXTKAQ-VCPDFFEISA-N,5,4.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
70687579,"19,20-Dihydroervahanine A",676.9,C42H52N4O4,"InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24-,25+,30+,31+,35-,36?,39-,42+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC,PKHROTRJQXGCIW-XIVABZEMSA-N,6,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
70688334,"2-N-(1-Benzylpiperidin-4-yl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine",433.5,C25H31N5O2,"InChI=1S/C25H31N5O2/c1-31-22-9-8-20(16-23(22)32-2)17-27-24-10-13-26-25(29-24)28-21-11-14-30(15-12-21)18-19-6-4-3-5-7-19/h3-10,13,16,21H,11-12,14-15,17-18H2,1-2H3,(H2,26,27,28,29)",COC1=C(C=C(C=C1)CNC2=NC(=NC=C2)NC3CCN(CC3)CC4=CC=CC=C4)OC,RSFRMMSXJWXLBM-UHFFFAOYSA-N,4,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
70688370,Imbricatolic Acid,322.5,C20H34O3,"InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20-/m0/s1",C[C@@H](CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)CCO,NSRKLZRKJJQJLD-BEUFEYIVSA-N,5,4.9,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
70688393,Dimethyl Lithospermate,566.5,C29H26O12,"InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1",COC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O,YAXTXMBBIHBGPZ-ZBBBDWFHSA-N,7,3.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
70693292,8-Phenoxymethylcaffeine,300.31,C15H16N4O3,"InChI=1S/C15H16N4O3/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)COC3=CC=CC=C3,ZMYAPXMDMKEKHX-UHFFFAOYSA-N,5,1.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
70693544,CID 70693544,428.6,C24H44O6,"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21?,23+,24+/m0/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC([C@@H]1[C@@H]([C@H](CO1)O)O)O,NWGKJDSIEKMTRX-WRYXKDNVSA-N,12,6,1,1,NA,NA,NA,2,NA,NA,67,67,NA,NA,NA,134,NA,NA,3,4
70693676,"(1R,5R,6R,7S)-3-(3,4-Dihydroxybenzoyl)-4-hydroxy-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione",602.8,C38H50O6,"InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-41H,10,14,18-20,22H2,1-9H3/b32-31-/t28-,36+,37-,38+/m0/s1",CC(=CCC[C@@]1([C@H](C[C@]2(C(=O)/C(=C(\\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@@]1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C,SHBMQWRFQJLYJU-MXBCNIGZSA-N,1,10.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
70695641,Cholestyramine,296.5,C21H30N,"InChI=1S/C21H30N/c1-6-18-9-13-20(14-10-18)17(2)7-8-19-11-15-21(16-12-19)22(3,4)5/h9-17H,6-8H2,1-5H3/q+1",CCC1=CC=C(C=C1)C(C)CCC2=CC=C(C=C2)[N+](C)(C)C,HGMSJMJPXGGEBP-UHFFFAOYSA-N,8,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,52,NA,NA,1,1
70695665,"(+-)-(4Ar*,10R*,10aS*)-8-Chloro-1,2,3,4,10,10a-hexahydro-2-methyl-4a,10-(iminoethano)-4aH-(1)benzopyrano(3,2-c)pyridin-12-one",292.76,C15H17ClN2O2,"InChI=1S/C15H17ClN2O2/c1-18-5-4-15-12(8-18)10(7-14(19)17-15)11-6-9(16)2-3-13(11)20-15/h2-3,6,10,12H,4-5,7-8H2,1H3,(H,17,19)/t10-,12+,15+/m1/s1",CN1CC[C@]23[C@@H](C1)[C@H](CC(=O)N2)C4=C(O3)C=CC(=C4)Cl,MJRPHRMGEKCADU-GMXABZIVSA-N,4,1.8,1,NA,NA,1,NA,1,NA,NA,93,NA,NA,93,NA,93,NA,NA,3,3
70697007,trans-Decalinvesamicol,313.5,C21H31NO,"InChI=1S/C21H31NO/c23-21-15-19-9-5-4-8-18(19)14-20(21)22-12-10-17(11-13-22)16-6-2-1-3-7-16/h1-3,6-7,17-21,23H,4-5,8-15H2/t18-,19-,20?,21?/m0/s1",C1CC[C@H]2CC(C(C[C@@H]2C1)N3CCC(CC3)C4=CC=CC=C4)O,KBAUXYUOKBLCFC-IKJYFWGWSA-N,5,4.9,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
70697274,"Methyl (1R,2S,3S,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate",277.33,C16H20FNO2,"InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13-,14-,15+/m1/s1",CN1[C@@H]2CC[C@@H]1[C@H]([C@H](C2)C3=CC=C(C=C3)F)C(=O)OC,QUSLQENMLDRCTO-TUVASFSCSA-N,7,2.7,NA,NA,1,2,NA,1,1,NA,NA,NA,85,169,NA,85,85,NA,4,5
70697409,8-[(Phenylsulfanyl)Methyl]Caffeine,316.4,C15H16N4O2S,"InChI=1S/C15H16N4O2S/c1-17-11(9-22-10-7-5-4-6-8-10)16-13-12(17)14(20)19(3)15(21)18(13)2/h4-8H,9H2,1-3H3",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CSC3=CC=CC=C3,YVPZIZHNADXQNO-UHFFFAOYSA-N,4,1.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
70697623,"[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16R,17S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-FKHWODAVSA-N,8,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
70697735,(-)-Epicatechin-5-gallate,442.4,C22H18O10,"InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21-/m1/s1",C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O,LVJJFMLUMNSUFN-DYESRHJHSA-N,3,1.1,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
70697925,Guttic acid,628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13+/t23-,27+,36-,37+,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(\\C)/C(=O)O)O)C)C,GEZHEQNLKAOMCA-GXSDCXQCSA-N,5,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
70698035,Levistolide A,380.5,C24H28O4,"InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1",CCC/C=C\\1/C2=C([C@H]3[C@@H](CC2)[C@@H]4CC[C@@]3\\5C(=C4)C(=O)O/C5=C\\CCC)C(=O)O1,UBBRXVRQZJSDAK-ZJHGLIIDSA-N,5,4.9,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
70698175,(+)-4-Epi-cryptomeridiol,240.38,C15H28O2,"InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m0/s1",C[C@@]12CCC[C@]([C@H]1C[C@H](CC2)C(C)(C)O)(C)O,LKKDASYGWYYFIK-JURCDPSOSA-N,4,3,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
70698181,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[4-hydroxy-6-methyl-5-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]chromen-4-one",576.5,C27H28O14,"InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H](C(=O)[C@@H](O[C@@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)C)O)O)O)O,GKLSYIMLZDYQBJ-CGOKOBCESA-N,4,-0.3,3,1,NA,1,NA,3,NA,NA,243,81,NA,81,NA,243,NA,NA,4,8
70698202,Platycoside E,1549.6,C69H112O38,"InChI=1S/C69H112O38/c1-25-50(103-57-49(90)51(30(76)18-94-57)104-61-53(91)68(93,23-73)24-98-61)44(85)48(89)58(99-25)105-52-37(78)29(75)17-95-60(52)107-62(92)69-12-11-63(2,3)13-27(69)26-7-8-34-64(4)14-28(74)54(67(21-71,22-72)35(64)9-10-65(34,5)66(26,6)15-36(69)77)106-59-47(88)43(84)40(81)33(102-59)20-97-56-46(87)42(83)39(80)32(101-56)19-96-55-45(86)41(82)38(79)31(16-70)100-55/h7,25,27-61,70-91,93H,8-24H2,1-6H3/t25-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O,TZSYJZBVJYXHEK-SNQGWRGYSA-N,4,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
70698204,Chembl4548646,712.7,C40H40O12,"InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+",COC1=CC(=CC2=C1OC(C2COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)C4=CC(=C(C=C4)O)OC)CCCOC(=O)/C=C/C5=CC(=C(C=C5)O)OC,OVFZHMPISOASDF-KAVGSWPWSA-N,3,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
70698218,"[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",1371.5,C63H102O32,"InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59+,60+,61+,62+,63",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O,DSHSDWSTXKYPEQ-UDVDIBAVSA-N,4,-4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
70698300,Platyconic acid A,1239.3,C57H90O29,"InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55+,56+,57+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@]7(CO)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O,MMBAMPXMNQQFQO-JQIGHYGPSA-N,4,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
70698378,alpha-Neup5Ac-(2->6)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)]-D-GalpNAc,965.9,C36H59N3O27,"InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O,QDVVSMLRZUPDCM-NQXGSQGUSA-N,4,-9.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
70699275,Cholesterol glucoside,548.8,C33H56O6,"InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27?,28-,29?,30?,31-,32+,33-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C,FSMCJUNYLQOAIM-WWHLXHPUSA-N,4,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
70699298,16:3 Cholesteryl ester,619,C43H70O2,"InChI=1S/C43H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h8-9,11-12,14-15,24,33-34,36-40H,7,10,13,16-23,25-32H2,1-6H3/b9-8-,12-11-,15-14-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1",CC/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,ATQPKTPQHMREPM-BLQSHPTDSA-N,3,14.1,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
70699351,Stigmast-5-en-3beta-yl beta-D-glucopyranoside,576.8,C35H60O6,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29?,30-,31?,32?,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C(C([C@@H](C(O5)CO)O)O)O)C)C)C(C)C,NPJICTMALKLTFW-NEOYQNEMSA-N,4,7.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
70700216,"(4As,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate",505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24?,29-,30+,31+,32-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3C1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,WPTTVJLTNAWYAO-FUARBKCBSA-N,7,6.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
70701426,"N-(1,3-Benzothiazol-2-yl)-4-[(2-hydroxy-3-methoxyphenyl)methylamino]benzenesulfonamide",441.5,C21H19N3O4S2,"InChI=1S/C21H19N3O4S2/c1-28-18-7-4-5-14(20(18)25)13-22-15-9-11-16(12-10-15)30(26,27)24-21-23-17-6-2-3-8-19(17)29-21/h2-12,22,25H,13H2,1H3,(H,23,24)",COC1=CC=CC(=C1O)CNC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4S3,OWHBVKBNNRYMIN-UHFFFAOYSA-N,8,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
70702117,"(1S,3R)-5-[(2E)-2-[(7Ar)-1-[(2S)-5-(cyclopropylamino)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol",413.6,C27H43NO2,"InChI=1S/C27H43NO2/c1-18(6-5-15-28-22-10-11-22)23-12-13-24-21(7-4-14-27(23,24)3)9-8-20-16-25(29)19(2)26(30)17-20/h8-9,18,22-26,28-30H,2,4-7,10-17H2,1,3H3/b20-8?,21-9+/t18-,23?,24?,25-,26+,27+/m0/s1",C[C@@H](CCCNC1CC1)C2CCC\\3[C@@]2(CCC/C3=C\\C=C4C[C@H](C(=C)[C@H](C4)O)O)C,FLEHQRTTWKDNGI-XTJILODYSA-N,2,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
70702285,"(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28S,30R,31S,33S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol",1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-ZKJYHCOFSA-N,7,-15,37,3,2,19,NA,35,3,NA,1885,153,102,968,NA,1783,153,NA,6,99
70789090,"N,N-Diethyl-5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxamide",296.3,C18H17FN2O,"InChI=1S/C18H17FN2O/c1-3-21(4-2)18(22)17-11-10-15(13-20-17)9-8-14-6-5-7-16(19)12-14/h5-7,10-13H,3-4H2,1-2H3",CCN(CC)C(=O)C1=NC=C(C=C1)C#CC2=CC(=CC=C2)F,OIRFCCGPRDHQIS-UHFFFAOYSA-N,4,3.5,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
70789201,"(1R,2S,5R,7R,8R,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1",CC[C@H]1[C@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-RMNISARHSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
70872975,6beta-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23,28-29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=C4[C@@]3(CC[C@@H](C4)O)C)O)C,BRRFBROZTHKCHE-OLSNINGUSA-N,2,7.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
70940716,"(1R,2R)-2-[(2S,4Z,6Z,8R,9S,11R,13S,15S,16S)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5-,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1",C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C/C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C,OJCKRNPLOZHAOU-ZMSRVCFESA-N,5,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
70957463,Flortaucipir (18F),262.27,C16H10FN3,"InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H/i17-1",C1=CC2=C(C=C1C3=CN=C(C=C3)[18F])NC4=C2C=NC=C4,GETAAWDSFUCLBS-SJPDSGJFSA-N,10,3.3,118,44,NA,12,NA,50,7,11,7984,2977,NA,812,NA,3383,474,744,6,242
71059746,"5H-Pyrido(4,3-b)indole, 7-(6-fluoro-3-pyridinyl)-",263.27,C16H10FN3,"InChI=1S/C16H10FN3/c17-16-4-2-11(8-19-16)10-1-3-12-13-9-18-6-5-14(13)20-15(12)7-10/h1-9,20H",C1=CC2=C(C=C1C3=CN=C(C=C3)F)NC4=C2C=NC=C4,GETAAWDSFUCLBS-UHFFFAOYSA-N,7,3.3,206,80,NA,7,NA,67,7,5,13267,5152,NA,451,NA,4315,451,322,6,372
71090129,CID 71090129,450.6,C23H26N6O2S,"InChI=1S/C23H26N6O2S/c1-15(2)29-14-18(17-6-5-16-8-11-27(3)20(16)13-17)22-19(7-10-24-23(22)29)26-32(30,31)21-9-12-28(4)25-21/h5-7,9-10,12-15H,8,11H2,1-4H3,(H,24,26)",CC(C)N1C=C(C2=C(C=CN=C21)NS(=O)(=O)C3=NN(C=C3)C)C4=CC5=C(CCN5C)C=C4,FMWVTCZKCXPKFW-UHFFFAOYSA-N,5,2.9,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
71151675,"N-[(3R)-1-[3-(6-Fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide",459.6,C22H22FN3O3S2,"InChI=1S/C22H22FN3O3S2/c23-16-7-8-18-19(24-29-20(18)13-16)5-3-10-26-11-9-17(14-26)25-31(27,28)22-12-15-4-1-2-6-21(15)30-22/h1-2,4,6-8,12-13,17,25H,3,5,9-11,14H2/t17-/m1/s1",C1CN(C[C@@H]1NS(=O)(=O)C2=CC3=CC=CC=C3S2)CCCC4=NOC5=C4C=CC(=C5)F,BGAXIQZHRNDOGW-QGZVFWFLSA-N,2,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
71236992,Crenigacestat,464.4,C22H23F3N4O4,"InChI=1S/C22H23F3N4O4/c1-13(27-17(31)8-9-22(23,24)25)20(32)28-18-15-6-3-2-5-14(15)16-7-4-10-26-19(16)29(11-12-30)21(18)33/h2-7,10,13,18,30H,8-9,11-12H2,1H3,(H,27,31)(H,28,32)/t13-,18-/m0/s1",C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=C(N=CC=C3)N(C1=O)CCO)NC(=O)CCC(F)(F)F,YCBAQKQAINQRFW-UGSOOPFHSA-N,10,1.8,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
71239069,5-Hydroxymenthylcytosine,265.35,C14H23N3O2,"InChI=1S/C14H23N3O2/c1-8(2)13-10(6-9(3)7-11(13)18)17-5-4-12(15)16-14(17)19/h4-5,8-11,13,18H,6-7H2,1-3H3,(H2,15,16,19)",CC1CC(C(C(C1)O)C(C)C)N2C=CC(=NC2=O)N,KKLUSXFFBHLGAR-UHFFFAOYSA-N,2,1.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
71245042,"4-[4,4-Difluoro-1-(2-fluorophenyl)cyclohexyl]phenol",306.3,C18H17F3O,"InChI=1S/C18H17F3O/c19-16-4-2-1-3-15(16)17(9-11-18(20,21)12-10-17)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2",C1CC(CCC1(C2=CC=C(C=C2)O)C3=CC=CC=C3F)(F)F,HSMUKSLNDJOZQG-UHFFFAOYSA-N,6,5.3,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,NA,NA,NA,2,2
71270546,Luvadaxistat,284.23,C13H11F3N2O2,"InChI=1S/C13H11F3N2O2/c14-13(15,16)9-4-1-8(2-5-9)3-6-10-7-11(19)12(20)18-17-10/h1-2,4-5,7H,3,6H2,(H,17,19)(H,18,20)",C1=CC(=CC=C1CCC2=CC(=O)C(=O)NN2)C(F)(F)F,QBQMUMMSYHUDFM-UHFFFAOYSA-N,9,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
71296107,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45?,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2CC(/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-DZCFMHCPSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
71296128,Kavapyrone,244.24,C14H12O4,"InChI=1S/C14H12O4/c1-16-10-7-11(17-12(15)8-10)14-13(18-14)9-5-3-2-4-6-9/h2-8,13-14H,1H3/t13-,14-/m0/s1",COC1=CC(=O)OC(=C1)[C@H]2[C@@H](O2)C3=CC=CC=C3,MLGUXXSGWWCJQW-KBPBESRZSA-N,4,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
71296227,"1-Hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol",859.1,C45H79O13P,"InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41-,42+,43-,44-,45?/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC,KIQYUSYSJTUGFZ-UVYWGIEFSA-N,3,9.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71296871,KW-2307 base,778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28?,37?,38?,39?,42-,43-,44+,45+/m1/s1",CCC1=CC2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9C7[C@@](C=CC9)(C([C@@](C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-BNOAFZRRSA-N,10,3.6,1,1,NA,NA,NA,1,NA,NA,48,48,NA,NA,NA,48,NA,NA,3,3
71296876,"[(7S)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/t20?,22?,23?,24?,27?,35?,36?,39?,43-/m0/s1",CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C,NZCRJKRKKOLAOJ-LXVXMSHWSA-N,11,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
71296916,Hmr3647;RU66647,812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25?,26?,27?,28?,29?,32?,33?,36?,37?,38?,40?,42-,43-/m1/s1",CCC1[C@@]2(C(C(C(=O)C(C[C@@](C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-YTBAZVAZSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
71296921,Leurocristine;NSC-67574;22-Oxovincaleukoblastine,825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28?,37?,38?,39?,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9C7[C@@](C=CC9)(C([C@@](C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-BWGBWKQMSA-N,10,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
71296933,"(1R,13R)-10-Methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9?,10?,11?,12?,13?,14?,15-,16-/m1/s1",CC1CCC2C(C(OC3[C@@]24C1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-QIRUTVTNSA-N,12,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
71299436,"N-(4-(6-(Isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-N-methyl-4-[11C]methylbenzamide",366.5,C19H21N5OS,"InChI=1S/C19H21N5OS/c1-12(2)22-17-9-15(20-11-21-17)16-10-26-19(23-16)24(4)18(25)14-7-5-13(3)6-8-14/h5-12H,1-4H3,(H,20,21,22)/i3-1",CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)[11CH3],YWMSMVNZMJXUKI-KTXUZGJCSA-N,3,3.8,NA,NA,2,NA,NA,1,NA,NA,NA,NA,186,NA,NA,93,NA,NA,2,3
71299678,8-Bromo-cyclic adenosine diphosphate ribose,620.2,C15H20BrN5O13P2,"InChI=1S/C15H20BrN5O13P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(25)10-5(30-13)2-29-35(26,27)34-36(28,32-10)33-14-8(24)7(23)4(1-22)31-14/h3-5,7-10,13-14,22-25H,1-2H2,(H,26,27)(H2,17,18,19)/t4-,5-,7-,8-,9-,10-,13-,14+,36?/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(OP(=O)(O1)O)O[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O,PLQQKRPSINJWTK-VNMBDIRDSA-N,4,-3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
71300866,Bullatine A,343.5,C22H33NO2,"InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1",CCN1C[C@@]2(CCCC34[C@@H]2CC(C31)C56[C@@H]4[C@H](C(CC5)C(=C)[C@H]6O)O)C,OVXLNQAYPUEDSI-LVIQKLEBSA-N,6,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
71301276,"2H-Benzofuro(2,3-a)quinolizine, 1,3,4,6,7,12b-hexahydro-1-(methoxymethyl)-1-methyl-, (1S,12bS)-",285.4,C18H23NO2,"InChI=1S/C18H23NO2/c1-18(12-20-2)9-5-10-19-11-8-14-13-6-3-4-7-15(13)21-16(14)17(18)19/h3-4,6-7,17H,5,8-12H2,1-2H3/t17-,18-/m1/s1",C[C@@]1(CCCN2[C@@H]1C3=C(CC2)C4=CC=CC=C4O3)COC,OCUKPFWNSAAHRP-QZTJIDSGSA-N,6,3.3,4,1,NA,NA,NA,1,NA,NA,341,85,NA,NA,NA,85,NA,NA,3,6
71303674,5-Bromo-2\\'-deoxyuridine,309.11,C9H13BrN2O5,"InChI=1S/C9H13BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h4-7,13-14H,1-3H2,(H,11,15,16)/t4?,5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2CC(C(=O)NC2=O)Br)CO)O,ZXKQNGRKQAUEJT-XCXKOOTESA-N,1,-0.6,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,71,NA,214,NA,NA,2,4
71304806,L-gamma-Glutamyl-S-[2-(4-Nitrophenyl)-2-Oxoethyl]-L-Cysteinylglycine,470.5,C18H22N4O9S,"InChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1",C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-],DFOFAMKKGYFIOO-STQMWFEESA-N,5,-2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71306377,Cucurbitane,414.7,C30H54,"InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24?,25-,26-,28+,29-,30+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CCC4[C@H]3CCCC4(C)C)C)C)C,ZYZJWAJOTPNVPI-ZVBSCDOUSA-N,3,12.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
71306396,Kisspeptin,5857,C258H401N79O78,InChI=1S/C258H401N79O78/c1-21-131(16)204(329-220(381)152(70-77-189(264)351)301-213(374)147(53-34-84-281-257(274)275)299-234(395)173(118-341)322-226(387)164(103-140-110-278-123-288-140)315-242(403)181-58-38-87-331(181)247(408)133(18)290-232(393)172(117-340)321-222(383)158(95-125(4)5)293-197(359)114-287-238(399)178-55-36-88-332(178)249(410)155(71-78-190(265)352)306-218(379)150(68-75-187(262)349)300-212(373)146(52-33-83-280-256(272)273)298-233(394)171(116-339)294-198(360)113-286-210(371)170(115-338)319-237(398,CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@,KAHDONZOCXSKII-NJVVDGNHSA-N,5,-28,2,NA,NA,NA,NA,NA,NA,NA,131,NA,NA,NA,NA,NA,NA,NA,1,2
71306398,(2S)-2-[[(2R)-1-(2-Aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]pentanedioic acid,315.32,C13H21N3O6,"InChI=1S/C13H21N3O6/c1-13(5-2-6-16(13)9(17)7-14)12(22)15-8(11(20)21)3-4-10(18)19/h8H,2-7,14H2,1H3,(H,15,22)(H,18,19)(H,20,21)/t8-,13+/m0/s1",C[C@@]1(CCCN1C(=O)CN)C(=O)N[C@@H](CCC(=O)O)C(=O)O,BUSXWGRAOZQTEY-ISVAXAHUSA-N,5,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
71306399,3-[2-(6-Methyl-2-pyridinyl)ethynyl]-2-cyclohexene-1-one O-methyloxime,240.3,C15H16N2O,"InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3/b17-15-",CC1=NC(=CC=C1)C#CC2=C/C(=N\\OC)/CCC2,CNNZLFXCUQLKOB-ICFOKQHNSA-N,5,2.4,NA,NA,2,11,NA,2,3,NA,NA,NA,154,844,NA,154,230,NA,4,18
71306720,"2-Amino-4,6-dimethyl-3-oxo-9-N-[(3R,6S,7R,10R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48-,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,RJURFGZVJUQBHK-KYWMONIDSA-N,10,3.8,16,1,3,9,NA,31,2,NA,705,44,132,397,NA,1366,88,NA,6,62
71306735,"(1S,5R,7R,8R,11R,13R,14R)-8-[(2S,4S)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26?,27+,28+,29-,32+,33?,36?,37-,38-,40+,42?,43-/m1/s1",CCC1[C@@]2([C@@H]([C@H](C(=O)[C@@H](CC([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3C([C@H](CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-VLOBRWCWSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
71306795,"(3S,6R,9R,12R,15R,18S,24S,30S,33R)-30-Ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40?,41-,42-,43+,44+,45+,46-,47-,49?,50+,51-,52?/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)NC(C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-BMGRVWOJSA-N,9,7.5,53,10,18,43,2,99,14,NA,2198,415,747,1784,83,4107,581,NA,7,239
71306822,"(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28S,30S,31R,33S,35R,36R,37R,38S,39S,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol",1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-QBIJAQCISA-N,9,-15,37,3,2,19,NA,35,3,NA,1885,153,102,968,NA,1783,153,NA,6,99
71306914,"(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C,MMTWXUQMLQGAPC-HRSJJQGESA-N,4,3.3,3,1,NA,NA,NA,1,NA,NA,222,74,NA,NA,NA,74,NA,NA,3,5
71306969,Carboxymethyl chitosan,543.5,C20H37N3O14,"InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,18-,19+,20+/m1/s1",CC(=O)N[C@@H]1[C@H](C([C@H](O[C@H]1OC2[C@H](O[C@H]([C@@H]([C@H]2O)N)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O,HGNQXZLWHDQLRE-XADFZESNSA-N,6,-7.4,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
71307093,"[(4Z,6Z,8S,9R,10Z,12R,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17-,22+,23-,24?,26-/m1/s1",C[C@H]1C[C@H](C([C@@H](/C=C(\\[C@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)/C)C)O)OC,QTQAWLPCGQOSGP-RREWJJLESA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
71307449,"(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-Dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",801,C42H72O14,"InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,39+,40+,41+,42-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O,JBGYSAVRIDZNKA-SQBONPAESA-N,4,1.9,5,NA,NA,2,NA,4,NA,NA,388,NA,NA,155,NA,311,NA,NA,3,11
71307450,Akebia saponin D,929.1,C47H76O18,"InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23?,24-,25+,26+,27?,28?,29?,30-,31+,32+,33-,34-,35+,36+,37+,38?,39-,40?,43?,44-,45+,46?,47?/m0/s1",C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C)C)(C)C)C(=O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)COC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O,CCRXMHCQWYVXTE-VKJQVCSQSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
71307454,"(2S,3R,4S,5S,6R)-2-[4-[(3R,3As,6S,6aR)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22+,23-,24+,25+,26-,27-,28+,29+,30-,33+,34-",COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC,FFDULTAFAQRACT-NQRMFEFHSA-N,5,-1.4,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
71307557,"(1R,3As,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22+,23-,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34-,35+,37+,38+,39-,40-,41+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O,ISNDTNDJSXYNKT-LBUQETCRSA-N,3,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
71307576,"(1S,2R,3R,4S,5S,6S,8S,9S,13R,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22-,23+,24-/m1/s1",CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-QSTSZCNQSA-N,4,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
71307577,"(2S,3R,4R,4Ar,6aR,6bR,8aS,12aS,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid",680.8,C36H56O12,"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20-,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34+,35-,36-/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C,DBJLNNAUDGIUAE-HXZZEOLJSA-N,3,2.2,10,3,NA,2,NA,5,NA,NA,783,235,NA,157,NA,391,NA,NA,4,20
71307578,Theaflavin-3'-O-gallate,704.6,C36H32O15,"InChI=1S/C36H32O15/c37-15-6-22(40)19-11-27(45)35(50-28(19)8-15)18-10-26(44)33(47)31-17(18)3-13(1-2-21(31)39)34-30(12-20-23(41)7-16(38)9-29(20)49-34)51-36(48)14-4-24(42)32(46)25(43)5-14/h4-10,13,27,30,34-35,37-38,40-47H,1-3,11-12H2/t13?,27-,30-,34-,35-/m1/s1",C1CC(=O)C2=C(CC1[C@@H]3[C@@H](CC4=C(C=C(C=C4O3)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)C(=CC(=C2O)O)[C@@H]6[C@@H](CC7=C(C=C(C=C7O6)O)O)O,ODDFMQLXQNKFDP-TVKYVOJTSA-N,2,3.9,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
71307581,"[(1S,3As,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18-,20-,22+,23+/m1/s1",CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@@H](C1=C)CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-OPSLAZEYSA-N,3,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
71308155,Apica,364.5,C24H32N2O,"InChI=1S/C24H32N2O/c1-2-3-6-9-26-16-21(20-7-4-5-8-22(20)26)23(27)25-24-13-17-10-18(14-24)12-19(11-17)15-24/h4-5,7-8,16-19H,2-3,6,9-15H2,1H3,(H,25,27)",CCCCCN1C=C(C2=CC=CC=C21)C(=O)NC34CC5CC(C3)CC(C5)C4,MDJYHWLDDJBTMX-UHFFFAOYSA-N,8,5.7,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,82,NA,82,82,NA,3,3
71308156,"(1R,3R,4S,5S,13S,14R)-3-[(2S)-5-(2-Bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione",671.6,C32H47BrO10,"InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24?,25?,26-,29+,31-,32+/m0/s1",C[C@@H]1CC([C@]23C[C@@H]([C@@H]([C@H](O2)[C@@H](C)CCC(C4=C(C=CC(=C4)O)Br)OC)C)OC(=O)CC(OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C,RHJPBGWFGOAEID-KDDUYXKSSA-N,3,4.8,3,NA,NA,NA,NA,NA,NA,NA,216,NA,NA,NA,NA,NA,NA,NA,1,3
71308166,"(1R,2R,3Z,7S,11E,13S,15S)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7-/t11-,12+,13-,14+,15+/m0/s1",C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C\\C(=O)O1)O)O,KQNZDYYTLMIZCT-HHMYAMTESA-N,7,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
71308181,"[(1R,2R,5R,7S,9E,11R,12S,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14?/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-KXCFXOSESA-N,11,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
71308205,"(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4,6-Diamino-3-[(2S,3R,4R,5S)-3-amino-4,5-dihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,13+,14?,15+,16-,17+,18+,19+,20-/m0/s1",C[C@@H](C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-NQRKCNNJSA-N,5,-5.8,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
71308214,"4',7-Dihydroxyflavanol",258.269,C15H14O4,"InChI=1S/C15H14O4/c16-11-4-1-9(2-5-11)15-13(18)7-10-3-6-12(17)8-14(10)19-15/h1-6,8,13,15-18H,7H2",C1C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O)O,RHYGXRGFSFQNLC-UHFFFAOYSA-N,3,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
71308311,"(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28Z,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl dimethylphosphinate",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19-,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C\\C=C\\C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-QVXCGEACSA-N,7,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
71308475,"(1S,3R,4R,7R,9R,11R,15S,16S,17R,18S,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27-,28+,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",C[C@H]1C=CC=CCCC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-ISCGSDQNSA-N,12,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
71308557,"[(1R,2R,3Z,5R,7S,9Z,11R,12S,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14-/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1",C[C@H]1C/C=C\\[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C\\[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-IRESTULGSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
71308580,"[(4Z,6Z,8S,9S,10Z,12S,13R,14S,16S,17R)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10-,18-12-/t17-,19-,23-,24-,26+,27+,28-/m0/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\\[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)\\C)OC)OC(=O)N)/C)C)OC)OC,MCAHMSDENAOJFZ-GEBBTYDASA-N,4,1.8,3,3,NA,1,NA,6,NA,NA,176,176,NA,59,NA,352,NA,NA,4,13
71308642,"(1R,4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14?/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(\\[C@H]([C@H](/C=C\\C=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)/C)C,AZSNMRSAGSSBNP-PKKUKZFLSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
71308696,H-Ala-Gly-Cys(1)-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-DL-Ser-Cys(1)-OH,1637.9,C76H104N18O19S2,"InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H",C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O,NHXLMOGPVYXJNR-FQSIDJEASA-N,6,-3.1,385,152,101,108,1,143,36,5,14456,5707,3792,4055,38,5369,1352,188,8,931
71308731,"(1R,9S,13Z)-1-Amino-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",242.32,C15H18N2O,"InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15-/m1/s1",C/C=C\\1/[C@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,ZRJBHWIHUMBLCN-HNWKQCISSA-N,5,0,250,44,NA,2,NA,41,NA,1,15467,2722,NA,124,NA,2537,NA,62,5,338
71308794,"(17Z,19Z,21Z,23Z,25Z)-4,6,8,10,12,14,16,27-Octahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one",654.8,C35H58O11,"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6-,10-8-,12-9-,15-13-,23-14-",CCCCCC(C1C(CC(CC(CC(CC(CC(CC(/C(=C\\C=C/C=C\\C=C/C=C\\C(C(OC1=O)C)O)/C)O)O)O)O)O)O)O)O,IMQSIXYSKPIGPD-NJZBBQJYSA-N,5,3.2,12,17,NA,2,NA,38,1,NA,697,988,NA,116,NA,2209,58,NA,5,70
71310021,5-Doxyl,242.38,C14H28NO2,"InChI=1S/C14H28NO2/c1-5-7-9-11-14(10-8-6-2)15(16)13(3,4)12-17-14/h5-12H2,1-4H3",CCCCCC1(N(C(CO1)(C)C)[O])CCCC,RESAASZTYZUQHZ-UHFFFAOYSA-N,1,4.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
71310631,Aluminum (III) acetylacetonate,324.3,C15H21AlO6,"InChI=1S/3C5H8O2.Al/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3/b4-3+;2*4-3-;",C/C(=C\\C(=O)C)/O[Al](O/C(=C\\C(=O)C)/C)O/C(=C\\C(=O)C)/C,KILURZWTCGSYRE-RKFKAVRRSA-K,6,NULL,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
71311208,(R)-3-Hydroxybutyric acid polymerized,260.279,C12H20O6,"InChI=1S/C12H20O6/c1-8(14)6-11(15)18-10(3)7-12(16)17-9(2)4-5-13/h5,8-10,14H,4,6-7H2,1-3H3",CC(CC=O)OC(=O)CC(C)OC(=O)CC(C)O,QLACRIKFZRFWRU-UHFFFAOYSA-N,5,-0.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
71311849,Dapcin,1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-FAZHXZQASA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
71312019,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,26E,28Z,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13?,34-18-,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C\\C=C\\C=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-KFZNZFKNSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
71312086,Prostaglandin F2,354.5,C20H34O5,"InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12?/t15-,16+,17+,18-,19+/m0/s1",CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C/CCCC(=O)O)O)O)O,PXGPLTODNUVGFL-GNYNFXKBSA-N,5,2.7,2,NA,NA,NA,NA,2,NA,NA,135,NA,NA,NA,NA,135,NA,NA,2,4
71312131,CID 71312131,472.4,C18H32O14,"InChI=1S/C18H32O14/c19-2-9-6(22)1-7(23)17(29-9)32-16-13(26)11(4-21)30-18(14(16)27)31-15-8(24)5-28-10(3-20)12(15)25/h6-27H,1-5H2/t6-,7+,8-,9+,10+,11+,12+,13+,14+,15+,16-,17-,18-/m0/s1",C1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](CO[C@@H]([C@H]3O)CO)O)CO)O)CO)O,SPMCUTIDVYCGCK-IIIGWGBSSA-N,7,-4.3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
71312177,Hymenistatin,893.1,C47H72N8O9,"InChI=1S/C47H72N8O9/c1-9-27(6)37-43(60)51-38(28(7)10-2)44(61)52-39(29(8)11-3)47(64)55-24-14-17-35(55)45(62)53-22-12-15-33(53)41(58)48-32(25-30-18-20-31(56)21-19-30)40(57)49-36(26(4)5)46(63)54-23-13-16-34(54)42(59)50-37/h18-21,26-29,32-39,56H,9-17,22-25H2,1-8H3,(H,48,58)(H,49,57)(H,50,59)(H,51,60)(H,52,61)/t27-,28-,29-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1",CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)C(C)C)CC5=CC=C(C=C5)O)[C@@H](C)CC)[C@@H](C)CC,GEELDTSKBDMDCJ-GDLJMZEHSA-N,4,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
71312306,"Endrin, analytical standard",380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5-,6-,7+,10+,11+/m1/s1",C1[C@@H]2[C@@H]3[C@@H]([C@@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-SPJPLABQSA-N,11,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
71312368,"(1R,4S,4'Z,5'S,6R,6'S,8R,10E,13R,16E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9?,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-RWJZGKSFSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
71312551,Withanoside IV,782.9,C40H62O15,"InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO,VUQQGHSDHGOYRH-IFUSOADVSA-N,4,1,4,2,NA,NA,NA,5,NA,NA,326,163,NA,NA,NA,408,NA,NA,3,11
71312557,Eleutheroside E,742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1",COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC,FFDULTAFAQRACT-JSGUJALWSA-N,6,-1.4,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
71312690,"[3-[2-[2-[(1E,3E,5E,7E)-2,6-Dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate",1223.8,C77H125NO8P,"InChI=1S/C77H124NO8P/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-48-74(79)83-62-71(86-75(80)49-37-35-33-31-29-27-25-23-21-19-17-15-13-2)63-85-87(81,82)84-59-58-78-57-54-69(47-39-43-65(4)51-53-73-68(7)46-41-56-77(73,10)11)61-70(78)60-66(5)44-38-42-64(3)50-52-72-67(6)45-40-55-76(72,8)9/h38-39,42-44,47,50-54,57,60-61,71H,12-37,40-41,45-46,48-49,55-56,58-59,62-63H2,1-11H3/p+1/b44-38+,47-39+,52-50+,53-51+,64-42+,65-43+,66-60+",CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+]1=C(C=C(C=C1)/C=C/C=C(\\C)/C=C/C2=C(CCCC2(C)C)C)/C=C(\\C)/C=C/C=C(\\C)/C=C/C3=C(CCCC3(C)C)C)OC(=O)CCCCCCCCCCCCCCC,ZVFLDVACRJJJLS-IESNROCXSA-O,0,25.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
71315563,N-Methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine N-oxide,203.28,C13H17NO,"InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-,14?/m1/s1",C[C@H](CC1=CC=CC=C1)[N+](C)(CC#C)[O-],IVFPCTFUZXEDKP-PUODRLBUSA-N,3,2.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
71341166,"2-Butanone, 3,3'-[(2,2-dimethyl-1,3-propanediyl)diimino]bis-, dioxime",272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3",CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C,BPNZYADGDZPRTK-UHFFFAOYSA-N,5,1.4,16,8,NA,3,NA,NA,NA,6,1135,567,NA,213,NA,NA,NA,425,4,33
71345685,"2-[6-Amino-2-[2-(cyclohexylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol",391.4,C17H25N7O4,"InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)",C1CCC(CC1)C=NNC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N,XJFMHMFFBSOEPR-UHFFFAOYSA-N,5,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
71346280,"1,7-Bis(4-hydroxyphenyl)-1,4,6-heptatrien-3-one",292.3,C19H16O3,"InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H",C1=CC(=CC=C1C=CC=CC(=O)C=CC2=CC=C(C=C2)O)O,PALMCMYYFAHUGA-UHFFFAOYSA-N,4,4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
71351548,Ala-Val-Ile,301.38,C14H27N3O4,"InChI=1S/C14H27N3O4/c1-6-8(4)11(14(20)21)17-13(19)10(7(2)3)16-12(18)9(5)15/h7-11H,6,15H2,1-5H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-,11-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N,LYILPUNCKACNGF-NAKRPEOUSA-N,3,-1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71358659,"Dibenzo[b,f][1,4,5]thiadiazepine",212.27,C12H8N2S,InChI=1S/C12H8N2S/c1-3-7-11-9(5-1)13-14-10-6-2-4-8-12(10)15-11/h1-8H,C1=CC=C2C(=C1)N=NC3=CC=CC=C3S2,YUKZTUQPGFHRGV-UHFFFAOYSA-N,3,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71362579,Trp-Lys-Tyr-Met-Val-Met,857.1,C41H60N8O8S2,"InChI=1S/C41H60N8O8S2/c1-24(2)35(40(55)47-33(41(56)57)17-20-59-4)49-38(53)32(16-19-58-3)46-39(54)34(21-25-12-14-27(50)15-13-25)48-37(52)31(11-7-8-18-42)45-36(51)29(43)22-26-23-44-30-10-6-5-9-28(26)30/h5-6,9-10,12-15,23-24,29,31-35,44,50H,7-8,11,16-22,42-43H2,1-4H3,(H,45,51)(H,46,54)(H,47,55)(H,48,52)(H,49,53)(H,56,57)/t29-,31-,32-,33-,34-,35-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N,VQBTUIJFUPRJOH-LXOXETEGSA-N,3,-0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
71367300,1-Nitroso-L-tryptophan,233.22,C11H11N3O3,"InChI=1S/C11H11N3O3/c12-9(11(15)16)5-7-6-14(13-17)10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,15,16)/t9-/m0/s1",C1=CC=C2C(=C1)C(=CN2N=O)C[C@@H](C(=O)O)N,WBQJTPDOGLYTBE-VIFPVBQESA-N,3,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
71369229,"[6-(1-Methyl-1H-indol-7-yl)-2H-1,3-benzodioxol-5-yl]methanol",281.3,C17H15NO3,"InChI=1S/C17H15NO3/c1-18-6-5-11-3-2-4-13(17(11)18)14-8-16-15(20-10-21-16)7-12(14)9-19/h2-8,19H,9-10H2,1H3",CN1C=CC2=C1C(=CC=C2)C3=CC4=C(C=C3CO)OCO4,YMAGZXPVILPRAP-UHFFFAOYSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
71383786,H-Trp-Pro-Tyr-OH,464.5,C25H28N4O5,"InChI=1S/C25H28N4O5/c26-19(13-16-14-27-20-5-2-1-4-18(16)20)24(32)29-11-3-6-22(29)23(31)28-21(25(33)34)12-15-7-9-17(30)10-8-15/h1-2,4-5,7-10,14,19,21-22,27,30H,3,6,11-13,26H2,(H,28,31)(H,33,34)/t19-,21-,22-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O,LORJKYIPJIRIRT-BVSLBCMMSA-N,3,-0.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
71433778,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,18R,19R,21R,23S,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,CBPNZQVSJQDFBE-AQHKCTBXSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
71433797,"12-[1-(4-Dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3",CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC,BUROJSBIWGDYCN-UHFFFAOYSA-N,7,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
71436827,Constictic acid,402.3,C19H14O10,"InChI=1S/C19H14O10/c1-6-3-9(26-2)7(4-20)14-10(6)17(23)28-15-8(5-21)13(22)11-12(16(15)27-14)19(25)29-18(11)24/h3-4,19,21-22,25H,5H2,1-2H3",CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3CO)O)C(=O)OC4O)C=O)OC,FYPCEUKJORJHDL-UHFFFAOYSA-N,3,0.9,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
71439359,Rotundenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-9-4-5-13-12(9)8-11-6-7-15(13,3)14(16)10(11)2/h9,11-14,16H,2,4-8H2,1,3H3",CC1CCC2C1CC3CCC2(C(C3=C)O)C,SYLZYWQELDUCLB-UHFFFAOYSA-N,1,3.7,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
71439800,"2-[5-(3,7-Dimethylocta-2,6-dienyl)-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one",424.5,C25H28O6,"InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3",CC(=CCCC(=CCC1=CC(=C(C=C1O)O)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C)C,GJFHZVPRFLHEBR-UHFFFAOYSA-N,2,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
71447337,"10-Bromo-5,12-dihydroindolo[2,3-g]carbazole-2,3-diol",367.2,C18H11BrN2O2,"InChI=1S/C18H11BrN2O2/c19-8-1-2-9-10-3-4-12-17(18(10)21-13(9)5-8)11-6-15(22)16(23)7-14(11)20-12/h1-7,20-23H",C1=CC2=C(C=C1Br)NC3=C2C=CC4=C3C5=CC(=C(C=C5N4)O)O,TYGUTURXHKSOBP-UHFFFAOYSA-N,5,4.8,1,NA,NA,2,NA,NA,NA,NA,74,NA,NA,148,NA,NA,NA,NA,2,3
71448929,Ignavine,449.5,C27H31NO5,"InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17-,18+,19+,20?,21+,22-,24-,25?,26+,27-/m0/s1",C[C@]12CN3[C@@H]4[C@H]1[C@@]5(C3[C@H]6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8,FOIZZXKAYVIZQC-HHNXWBSMSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
71450067,Memagal,534.8,C34H50N2O3,"InChI=1S/C34H50N2O3/c1-31-17-24-18-32(2,21-31)23-33(19-24,22-31)35-13-6-4-5-7-14-36-15-12-34-11-10-26(37)16-28(34)39-30-27(38-3)9-8-25(20-36)29(30)34/h8-11,24,26,28,35,37H,4-7,12-23H2,1-3H3/t24?,26-,28-,31?,32?,33?,34-/m0/s1",CC12CC3CC(C1)(CC(C3)(C2)NCCCCCCN4CC[C@@]56C=C[C@@H](C[C@@H]5OC7=C(C=CC(=C67)C4)OC)O)C,LUJPPSLEDAYBGR-WDOOIYNRSA-N,6,6.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71452493,Procalcitonin,3475.9,C153H228N40O47S3,InChI=1S/C153H228N40O47S3/c1-17-76(8)120(146(233)164-67-115(207)185-119(75(6)7)145(232)163-64-113(205)167-78(10)152(239)192-50-29-38-107(192)143(230)165-68-118(211)212)187-126(213)77(9)168-147(234)122(80(12)196)188-132(219)93(45-47-110(157)202)172-144(231)108-39-30-51-193(108)153(240)104(58-86-35-25-20-26-36-86)182-150(237)124(82(14)198)190-140(227)100(59-88-63-160-72-166-88)178-134(221)97(55-84-31-21-18-22-32-84)176-129(216)91(37-27-28-49-154)170-137(224)102(61-112(159)204)179-135(222)98(56-85-33-23-19-24-,CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H]8CSSC[C@@H](C,CWCXERYKLSEGEZ-KDKHKZEGSA-N,6,-13.2,7,8,NA,1,NA,2,NA,1,306,350,NA,44,NA,87,NA,44,5,19
71453988,Lucidone A,402.5,C24H34O5,"InChI=1S/C24H34O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16-17,26,28H,7-11H2,1-6H3/t13-,14+,16+,17+,22+,23-,24+/m1/s1",CC(=O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,NKQOQQOOZLPVEV-FBHWSAQCSA-N,5,1.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
71454201,Fecnt,325.8,C17H21ClFNO2,"InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1",COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCF)C[C@@H]1C3=CC=C(C=C3)Cl,YYXOKPOCUHEGJE-JJXSEGSLSA-N,6,3.6,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,347,NA,NA,87,NA,2,5
71456691,5-(Benzylsulfanyl)Phthalimide,269.3,C15H11NO2S,"InChI=1S/C15H11NO2S/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)",C1=CC=C(C=C1)CSC2=CC3=C(C=C2)C(=O)NC3=O,HMSFMDLHJBHOPR-UHFFFAOYSA-N,5,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71456946,Songorine,357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-DVPYZRQCSA-N,7,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
71458533,5-[(4-Methoxybenzyl)Sulfanyl]Phthalimide,299.3,C16H13NO3S,"InChI=1S/C16H13NO3S/c1-20-11-4-2-10(3-5-11)9-21-12-6-7-13-14(8-12)16(19)17-15(13)18/h2-8H,9H2,1H3,(H,17,18,19)",COC1=CC=C(C=C1)CSC2=CC3=C(C=C2)C(=O)NC3=O,YSGUUOXLOOVUTJ-UHFFFAOYSA-N,5,2.7,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
71459763,Niodene,302.11,C10H11IN2O,"InChI=1S/C10H11IN2O/c11-8-4-10(6-12-5-8)14-7-9-2-1-3-13-9/h1-2,4-6,9,13H,3,7H2/t9-/m0/s1",C1C=C[C@H](N1)COC2=CC(=CN=C2)I,JYWJNXYRCZGGOY-VIFPVBQESA-N,8,1.3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
71460274,CID 71460274,3381.9,C164H258O68S2,"InChI=1S/C164H258O68S2/c1-24-26-65(2)68(5)41-74(168)117(179)85-33-36-152(11)106(203-85)55-109-162(21,231-152)64-161(20)105(210-109)51-89-83(220-161)28-25-27-82-99(199-89)59-157(16)108(202-82)56-107-153(12,230-157)39-38-151(10)112(211-107)61-158(17)111(224-151)54-101(176)163(22,232-158)103-32-31-84-90(204-103)53-110-156(15,219-84)62-113-150(9,223-110)37-34-102-155(14,225-113)63-114-164(23,227-102)147(192)149-159(18,226-114)58-81(175)134(218-149)133-79(173)47-93-136(216-133)120(182)119(181)92(200-93)44-72(166",C[C@H](CC[C@@H]([C@@H]([C@H](C)C[C@H](C(=C)/C(=C/CO)/C)O)O)OS(=O)(=O)O)[C@H]([C@@H](C)[C@H]1[C@@H]([C@@H]([C@H]2[C@H](O1)[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C[C@]5([C@H](O4)[C@H]([C@H]6[C@H](O5)C[C@H]([C@H](O6)[C@@H]([C@H](C[C@H]7[C@@H]([C@@H]([C@H]8[C@H](O7)C[C@H]9[C@H](O8)C[C@H]1[C@H](O9)[C@H]([C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)[C@H]1[C@@H]([C@H]([C@H]2[C@@H](O1)C[C@H]([C@@H](O2)[C@@H](C[C@H](C[C@H]1[C@@H]([C@H]([C@H]2[C@@H](O1)C[C@H]([C@@H](O2)[C@H]1[C@@H](C[C@]2([C@H](O1)[C@@H]([C@]1([C@H](O2)C[,BPCIZZSVZMIAJP-PTJODLDISA-N,0,-3,4,NA,1,NA,NA,5,NA,NA,269,NA,67,NA,NA,337,NA,NA,3,10
71461236,4-[(4-Bromobenzyl)Sulfanyl]Phthalonitrile,329.2,C15H9BrN2S,"InChI=1S/C15H9BrN2S/c16-14-4-1-11(2-5-14)10-19-15-6-3-12(8-17)13(7-15)9-18/h1-7H,10H2",C1=CC(=CC=C1CSC2=CC(=C(C=C2)C#N)C#N)Br,BYMBXVDUMFYTBP-UHFFFAOYSA-N,5,4.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
71461758,Distichamine,329.3,C18H19NO5,"InChI=1S/C18H19NO5/c1-21-10-5-14-18(15(20)6-10)3-4-19(14)8-11-12(18)7-13-17(16(11)22-2)24-9-23-13/h6-7,14H,3-5,8-9H2,1-2H3/t14-,18+/m1/s1",COC1=CC(=O)[C@]23CCN([C@@H]2C1)CC4=C(C5=C(C=C34)OCO5)OC,FNYADSSSNOZMIA-KDOFPFPSSA-N,5,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
71461789,"1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)benzotriazole-5-carboxylic acid",363.5,C22H25N3O2,"InChI=1S/C22H25N3O2/c1-13-10-15-16(22(4,5)9-8-21(15,2)3)12-19(13)25-18-7-6-14(20(26)27)11-17(18)23-24-25/h6-7,10-12H,8-9H2,1-5H3,(H,26,27)",CC1=CC2=C(C=C1N3C4=C(C=C(C=C4)C(=O)O)N=N3)C(CCC2(C)C)(C)C,QSRQAKVNYDAVIT-UHFFFAOYSA-N,8,5.8,1,NA,NA,1,NA,NA,NA,NA,88,NA,NA,88,NA,NA,NA,NA,2,2
71462730,Conchitriol,320.5,C20H32O3,"InChI=1S/C20H32O3/c1-17(2)5-4-6-18(3)13(17)9-16(23)20-8-7-19(11-20,12-21)15(22)10-14(18)20/h7-8,13-16,21-23H,4-6,9-12H2,1-3H3/t13-,14+,15-,16+,18-,19+,20+/m1/s1",C[C@@]12CCCC([C@H]1C[C@@H]([C@]34[C@H]2C[C@H]([C@](C3)(C=C4)CO)O)O)(C)C,AQCWXXFWDZMZFD-XDKCKUNGSA-N,7,4,NA,1,NA,NA,NA,2,NA,NA,NA,93,NA,NA,NA,186,NA,NA,2,3
71463576,Huprine W,314.8,C18H19ClN2O,"InChI=1S/C18H19ClN2O/c19-13-1-2-14-15(9-13)21-16-8-11-5-10(3-4-22)6-12(7-11)17(16)18(14)20/h1-2,5,9,11-12,22H,3-4,6-8H2,(H2,20,21)/t11-,12+/m0/s1",C1[C@H]2CC3=NC4=C(C=CC(=C4)Cl)C(=C3[C@@H]1CC(=C2)CCO)N,GAOPELPOAHCRBF-NWDGAFQWSA-N,7,2.9,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
71463602,"(S)-2-Amino-5-(1,3-dioxolan-2-YL)-pentanoicacid",661.7,C27H27N5O9S3,"InChI=1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12?,18-,20?,23?/m1/s1",CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)[C@H]3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C,AMMYEZPDRKXESR-UDUVRODXSA-N,5,1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
71463728,"(1R,2R,3R,6R,8S,12S,13S,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione",410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12?,13+,14-,15-,17-,18+,19+,20+/m0/s1",CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45C2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-CXKYBQEYSA-N,3,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
71463825,Ciclosporin A,1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-NSJDOISKSA-N,10,7.5,23,6,6,33,NA,50,8,NA,995,260,260,1428,NA,2164,346,NA,6,126
71463826,"(3S,5R,8R,9R,10R,12R,13R,14S,17S)-17-[(2R)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29-,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-FUGCFWOQSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
71463855,"(2b,3b,4a,16a)-2,3,16,23-Tetrahydroxyolean-12-en-28-oic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C,KGGGRGBDMBZXKF-YQJGEOIASA-N,3,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
71463896,3-Acetyl-11-keto-beta-boswellicacid,512.7,C32H48O5,"InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23?,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C,HMMGKOVEOFBCAU-XTTIIYOSSA-N,4,7.2,3,NA,NA,NA,NA,1,NA,NA,216,NA,NA,NA,NA,72,NA,NA,2,4
71463944,"(2R,3R,4S,5S,6R)-2-[[(3R,6S,9S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23?,24-,25-,26-,27+,28-,29+,30+,31-,32?,33-,34+,37+,38-,39+,40?,41+/m0/s1",C[C@]12CCC34C[C@@]35CC[C@@H](C(C5[C@H](CC4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-WGRBOJCUSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
71464054,"(4As,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23+,24-,25?,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC=C6[C@H]7CC(CC[C@@]7(CC[C@]6([C@@]5(CCC4[C@]3(C)CO)C)C)C(=O)O)(C)C)C)O)O)O)O)O,KEOITPILCOILGM-MTVILUOYSA-N,4,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
71464542,[3-Carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-trimethylazanium,388.6,C21H42NO5,"InChI=1S/C21H41NO5/c1-5-6-7-8-9-10-11-12-13-14-18(23)15-21(26)27-19(16-20(24)25)17-22(2,3)4/h18-19,23H,5-17H2,1-4H3/p+1",CCCCCCCCCCCC(CC(=O)OC(CC(=O)O)C[N+](C)(C)C)O,GFAZJTUXMHGTOC-UHFFFAOYSA-O,2,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71464603,Ala-Val-Asp-Ser,390.39,C15H26N4O8,"InChI=1S/C15H26N4O8/c1-6(2)11(19-12(23)7(3)16)14(25)17-8(4-10(21)22)13(24)18-9(5-20)15(26)27/h6-9,11,20H,4-5,16H2,1-3H3,(H,17,25)(H,18,24)(H,19,23)(H,21,22)(H,26,27)/t7-,8-,9-,11-/m0/s1",C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N,DDPKBJZLAXLQGZ-KBIXCLLPSA-N,4,-4.7,NA,2,NA,NA,NA,NA,NA,NA,NA,160,NA,NA,NA,NA,NA,NA,1,2
71464610,Arg-Thr-Cys-Cys,481.6,C16H31N7O6S2,"InChI=1S/C16H31N7O6S2/c1-7(24)11(23-12(25)8(17)3-2-4-20-16(18)19)14(27)21-9(5-30)13(26)22-10(6-31)15(28)29/h7-11,24,30-31H,2-6,17H2,1H3,(H,21,27)(H,22,26)(H,23,25)(H,28,29)(H4,18,19,20)/t7-,8+,9+,10+,11+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)O,FXWALQSAZZPDOT-NMUGVGKYSA-N,4,-5.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
71464633,Asp-Pro-Ser-Ser,404.37,C15H24N4O9,"InChI=1S/C15H24N4O9/c16-7(4-11(22)23)14(26)19-3-1-2-10(19)13(25)17-8(5-20)12(24)18-9(6-21)15(27)28/h7-10,20-21H,1-6,16H2,(H,17,25)(H,18,24)(H,22,23)(H,27,28)/t7-,8-,9-,10-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O,FOXXZZGDIAQPQI-XKNYDFJKSA-N,4,-7.9,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
71464659,Ala-Ala-Pro-Pro,354.4,C16H26N4O5,"InChI=1S/C16H26N4O5/c1-9(17)13(21)18-10(2)14(22)19-7-3-5-11(19)15(23)20-8-4-6-12(20)16(24)25/h9-12H,3-8,17H2,1-2H3,(H,18,21)(H,24,25)/t9-,10-,11-,12-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N,ZFXQNADNEBRERM-BJDJZHNGSA-N,4,-3.1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
71464671,Ala-Asn-Asp-Pro,415.4,C16H25N5O8,"InChI=1S/C16H25N5O8/c1-7(17)13(25)19-8(5-11(18)22)14(26)20-9(6-12(23)24)15(27)21-4-2-3-10(21)16(28)29/h7-10H,2-6,17H2,1H3,(H2,18,22)(H,19,25)(H,20,26)(H,23,24)(H,28,29)/t7-,8-,9-,10-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)N,YIQAOPNCIJVKDN-XKNYDFJKSA-N,4,-7.5,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
71464713,"3-[3-(3,5-Dimethyl-1h-Pyrazol-4-Yl)propoxy]-4-Fluorobenzoic Acid",292.3,C15H17FN2O3,"InChI=1S/C15H17FN2O3/c1-9-12(10(2)18-17-9)4-3-7-21-14-8-11(15(19)20)5-6-13(14)16/h5-6,8H,3-4,7H2,1-2H3,(H,17,18)(H,19,20)",CC1=C(C(=NN1)C)CCCOC2=C(C=CC(=C2)C(=O)O)F,WBFUHHBPNXWNCC-UHFFFAOYSA-N,11,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
71465631,"N-(4-Amino-4'-Fluoro[1,1'-Biphenyl]-3-Yl)oxane-4-Carboxamide",314.4,C18H19FN2O2,"InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)",C1COCCC1C(=O)NC2=C(C=CC(=C2)C3=CC=C(C=C3)F)N,ZFCDNONWGMYBHA-UHFFFAOYSA-N,8,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71472397,Sarcophytoxide,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6-,15-12+/t18-,19-,20-/m0/s1",C/C/1=C/CC[C@]2([C@@H](O2)CC/C(=C/[C@H]3C(=C(CO3)C)CC1)/C)C,OQGXDKRHMBRZCS-FLNKEUCVSA-N,3,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
71474363,Phe-Arg-His,458.5,C21H30N8O4,"InChI=1S/C21H30N8O4/c22-15(9-13-5-2-1-3-6-13)18(30)28-16(7-4-8-26-21(23)24)19(31)29-17(20(32)33)10-14-11-25-12-27-14/h1-3,5-6,11-12,15-17H,4,7-10,22H2,(H,25,27)(H,28,30)(H,29,31)(H,32,33)(H4,23,24,26)/t15-,16-,17-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N,MQWISMJKHOUEMW-ULQDDVLXSA-N,3,-3.3,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
71479709,Evobrutinib,429.5,C25H27N5O2,"InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)",C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N,QUIWHXQETADMGN-UHFFFAOYSA-N,11,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
71490514,Strophasterol A,444.6,C28H44O4,"InChI=1S/C28H44O4/c1-15(2)16(3)13-18-7-8-20(17(18)4)26(5)11-10-21-22(24(26)31)23(30)25-28(32-25)14-19(29)9-12-27(21,28)6/h15-20,23,25,29-30H,7-14H2,1-6H3/t16-,17+,18+,19-,20+,23+,25-,26+,27+,28-/m0/s1",C[C@@H]1[C@H](CC[C@H]1[C@]2(CCC3=C(C2=O)[C@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C)C[C@H](C)C(C)C,ULYVEOOCGBYFBH-KWLTWCCKSA-N,1,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71496458,Osimertinib,499.6,C28H33N7O2,"InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)",CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC,DUYJMQONPNNFPI-UHFFFAOYSA-N,13,3.7,NA,1,NA,NA,NA,NA,NA,NA,NA,53,NA,NA,NA,NA,NA,NA,1,1
71499384,CID 71499384,448.4,C23H23F3N2O4,"InChI=1S/C23H23F3N2O4/c1-30-18-12-15(13-19(31-2)22(18)32-3)8-9-21(29)27-10-11-28-17-7-5-4-6-16(17)14-20(28)23(24,25)26/h4-9,12-14H,10-11H2,1-3H3,(H,27,29)/b9-8+",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCN2C3=CC=CC=C3C=C2C(F)(F)F,WUYOECAJFJFUFC-CMDGGOBGSA-N,7,4.2,1,NA,NA,NA,NA,5,NA,NA,85,NA,NA,NA,NA,426,NA,NA,2,6
71503400,CU Cpt 22,362.4,C19H22O7,"InChI=1S/C19H22O7/c1-3-4-5-6-7-26-19(24)12-8-11-10-14(25-2)17(22)18(23)15(11)16(21)13(20)9-12/h8-10,22-23H,3-7H2,1-2H3,(H,20,21)",CCCCCCOC(=O)C1=CC(=O)C(=C2C(=C1)C=C(C(=C2O)O)OC)O,UBQFTTUFRSSOHE-UHFFFAOYSA-N,1,2.7,1,NA,NA,1,NA,1,NA,1,82,NA,NA,82,NA,82,NA,82,4,4
71507112,"(1S,2R)-2-(Benzylamino)-1-(2-phenylethynyl)cyclohexan-1-ol",305.4,C21H23NO,"InChI=1S/C21H23NO/c23-21(16-14-18-9-3-1-4-10-18)15-8-7-13-20(21)22-17-19-11-5-2-6-12-19/h1-6,9-12,20,22-23H,7-8,13,15,17H2/t20-,21+/m1/s1",C1CC[C@@]([C@@H](C1)NCC2=CC=CC=C2)(C#CC3=CC=CC=C3)O,RPLFNJRZTWWRMD-RTWAWAEBSA-N,1,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71508291,Suvn-D4010,383.5,C21H29N5O2,"InChI=1S/C21H29N5O2/c1-15(2)26-18-8-5-4-7-17(18)19(24-26)21-23-22-20(28-21)16-9-12-25(13-10-16)11-6-14-27-3/h4-5,7-8,15-16H,6,9-14H2,1-3H3",CC(C)N1C2=CC=CC=C2C(=N1)C3=NN=C(O3)C4CCN(CC4)CCCOC,DWTFBJGTRBMHPG-UHFFFAOYSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
71508666,"(4Z,7Z,10R,11E,13E,15Z,17R,19Z)-10,17-Dihydroxydocosa-4,7,11,13,15,19-hexaenoic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1",CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O,CRDZYJSQHCXHEG-HBMALMRFSA-N,6,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
71509318,"(6S,9S,9As)-Hexahydro-2,9-dimethyl-4,7-dioxo-N-(phenylmethyl)-6-[[4-(phosphonooxy)phenyl]methyl]-8-(8-quinolinylmethyl)-2H-pyrazino[2,1-c][1,2,4]triazine-1(6H)-carboxamide",658.6,C33H35N6O7P,"InChI=1S/C33H35N6O7P/c1-22-31-38(29(40)21-36(2)39(31)33(42)35-19-24-8-4-3-5-9-24)28(18-23-13-15-27(16-14-23)46-47(43,44)45)32(41)37(22)20-26-11-6-10-25-12-7-17-34-30(25)26/h3-17,22,28,31H,18-21H2,1-2H3,(H,35,42)(H2,43,44,45)/t22-,28-,31-/m0/s1",C[C@H]1[C@H]2N([C@H](C(=O)N1CC3=CC=CC4=C3N=CC=C4)CC5=CC=C(C=C5)OP(=O)(O)O)C(=O)CN(N2C(=O)NCC6=CC=CC=C6)C,VHOZWHQPEJGPCC-AZXNYEMZSA-N,6,0.3,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
71509513,"4-([1,1'-Biphenyl]-4-yl)-N-(6-methylpyridin-2-yl)thiazol-2-amine",343.4,C21H17N3S,"InChI=1S/C21H17N3S/c1-15-6-5-9-20(22-15)24-21-23-19(14-25-21)18-12-10-17(11-13-18)16-7-3-2-4-8-16/h2-14H,1H3,(H,22,23,24)",CC1=NC(=CC=C1)NC2=NC(=CS2)C3=CC=C(C=C3)C4=CC=CC=C4,FDBBOBMQYVUQMF-UHFFFAOYSA-N,4,5.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
71511839,Etelcalcetide,1048.3,C38H73N21O10S2,"InChI=1S/C38H73N21O10S2/c1-18(28(62)56-22(27(40)61)8-4-12-49-35(41)42)53-30(64)23(9-5-13-50-36(43)44)58-32(66)25(11-7-15-52-38(47)48)59-31(65)24(10-6-14-51-37(45)46)57-29(63)19(2)54-33(67)26(55-20(3)60)17-71-70-16-21(39)34(68)69/h18-19,21-26H,4-17,39H2,1-3H3,(H2,40,61)(H,53,64)(H,54,67)(H,55,60)(H,56,62)(H,57,63)(H,58,66)(H,59,65)(H,68,69)(H4,41,42,49)(H4,43,44,50)(H4,45,46,51)(H4,47,48,52)/t18-,19-,21+,22-,23-,24-,25-,26-/m1/s1",C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)[C@@H](CSSC[C@@H](C(=O)O)N)NC(=O)C,ANIAZGVDEUQPRI-ZJQCGQFWSA-N,10,-10.7,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
71520717,"N-((6-(Hydroxyamino)-6-oxohexyl)oxy)-3,5-dimethylbenzamide",294.35,C15H22N2O4,"InChI=1S/C15H22N2O4/c1-11-8-12(2)10-13(9-11)15(19)17-21-7-5-3-4-6-14(18)16-20/h8-10,20H,3-7H2,1-2H3,(H,16,18)(H,17,19)",CC1=CC(=CC(=C1)C(=O)NOCCCCCC(=O)NO)C,VRYZCEONIWEUAV-UHFFFAOYSA-N,10,1.8,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,77,NA,155,NA,NA,2,3
71521142,"3-(3-(Cyclopentylthio)-5-(((2-methyl-4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)oxy)methyl)-4h-1,2,4-triazol-4-yl)pyridine",520.7,C27H28N4O3S2,"InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3",CC1=C(C=CC(=C1)OCC2=NN=C(N2C3=CN=CC=C3)SC4CCCC4)C5=CC=C(C=C5)S(=O)(=O)C,UJGTUKMAJVCBIS-UHFFFAOYSA-N,9,4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,162,NA,NA,1,2
71521341,4-(Phenylseleno)-7-chloroquinoline,318.7,C15H10ClNSe,InChI=1S/C15H10ClNSe/c16-11-6-7-13-14(10-11)17-9-8-15(13)18-12-4-2-1-3-5-12/h1-10H,C1=CC=C(C=C1)[Se]C2=C3C=CC(=CC3=NC=C2)Cl,FTPVHAKIQIIZSF-UHFFFAOYSA-N,4,NULL,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
71522062,"[(2R,3R,4S,5R,6R)-2-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28-,29+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,GKRBWXABVALDGQ-OWARGZBISA-N,3,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71522140,Lancemaside A,1191.3,C57H90O26,"InChI=1S/C57H90O26/c1-22-41(79-47-40(70)42(27(60)21-75-47)80-46-37(67)32(62)25(58)19-74-46)36(66)39(69)48(77-22)82-44-33(63)26(59)20-76-50(44)83-51(73)57-16-15-52(2,3)17-24(57)23-9-10-29-54(6)13-12-31(78-49-38(68)34(64)35(65)43(81-49)45(71)72)53(4,5)28(54)11-14-55(29,7)56(23,8)18-30(57)61/h9,22,24-44,46-50,58-70H,10-21H2,1-8H3,(H,71,72)/t22-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,46-,47-,48-,49+,50-,54-,55+,56+,57+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O,BYBNLTUPSXGVAV-SNSHDPIMSA-N,4,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
71528764,"9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester",416.5,C22H41O5P,"InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)/b10-9-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC1COP(=O)(C1)O,PUPWWTUVIZOPTB-KTKRTIGZSA-N,5,6.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
71529602,"Methyl 9-((2-fluoro-4-methoxyphenyl)amino)thiazolo[5,4-f]quinazoline-2-carbimidate",383.4,C18H14FN5O2S,"InChI=1S/C18H14FN5O2S/c1-25-9-3-4-11(10(19)7-9)23-17-14-12(21-8-22-17)5-6-13-15(14)27-18(24-13)16(20)26-2/h3-8,20H,1-2H3,(H,21,22,23)",COC1=CC(=C(C=C1)NC2=NC=NC3=C2C4=C(C=C3)N=C(S4)C(=N)OC)F,RYBNARZBIXTFJS-UHFFFAOYSA-N,9,4.2,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
71529610,CID 71529610,404.3,C17H11Cl2N5OS,"InChI=1S/C17H11Cl2N5OS/c1-25-15(20)17-24-12-5-4-11-13(14(12)26-17)16(22-7-21-11)23-10-3-2-8(18)6-9(10)19/h2-7,20H,1H3,(H,21,22,23)",COC(=N)C1=NC2=C(S1)C3=C(C=C2)N=CN=C3NC4=C(C=C(C=C4)Cl)Cl,QSGKPYRFWJINEH-UHFFFAOYSA-N,8,5.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71531543,"4-[[(1S)-6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC,MIBATSHDJRIUJK-ZWXJPIIXSA-N,3,6.7,4,1,1,NA,NA,4,NA,NA,275,69,69,NA,NA,275,NA,NA,4,10
71532921,4-[2-[2-Hydroxyethyl(Phenyl)amino]-2-Oxidanylidene-Ethyl]-~{n}-Oxidanyl-Benzamide,314.34,C17H18N2O4,"InChI=1S/C17H18N2O4/c20-11-10-19(15-4-2-1-3-5-15)16(21)12-13-6-8-14(9-7-13)17(22)18-23/h1-9,20,23H,10-12H2,(H,18,22)",C1=CC=C(C=C1)N(CCO)C(=O)CC2=CC=C(C=C2)C(=O)NO,RFAZNTABYJYOAR-UHFFFAOYSA-N,8,1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,1,2
71533169,"5-(3-Chlorophenyl)-4-hexyl-2,4-dihydro-3H-1,2,4-triazole-3-thione",295.8,C14H18ClN3S,"InChI=1S/C14H18ClN3S/c1-2-3-4-5-9-18-13(16-17-14(18)19)11-7-6-8-12(15)10-11/h6-8,10H,2-5,9H2,1H3,(H,17,19)",CCCCCCN1C(=NNC1=S)C2=CC(=CC=C2)Cl,NXVBNYCEJOUACC-UHFFFAOYSA-N,3,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
71533696,Decoglurant,447.3,C21H11F6N5,"InChI=1S/C21H11F6N5/c22-20(23,24)15-6-4-13(5-7-15)16-9-17(21(25,26)27)32-19(31-16)14(11-30-32)3-1-12-2-8-18(28)29-10-12/h2,4-11H,(H2,28,29)",C1=CC(=CC=C1C2=NC3=C(C=NN3C(=C2)C(F)(F)F)C#CC4=CN=C(C=C4)N)C(F)(F)F,DMJHZVARRXJSEG-UHFFFAOYSA-N,7,4.4,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
71544843,Phosphoiodyn A,438.24,C16H24IO4P,"InChI=1S/C16H24IO4P/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15-21-22(19,20)16-14-18/h11,13,18H,1-3,5,7,9,12,14-16H2,(H,19,20)/b13-11+",C(CCCC#CC#CCCOP(=O)(CCO)O)CC/C=C/I,SPLMHQCLYOPLPK-ACCUITESSA-N,6,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71545566,Petrosiol E,394.6,C24H42O4,"InChI=1S/C24H42O4/c1-21(2)17-13-10-8-6-4-3-5-7-9-11-14-18-22(26)24(28)23(27)19-15-12-16-20-25/h21-28H,3-11,13-14,17-18,20H2,1-2H3/t22-,23+,24+/m0/s1",CC(C)CCCCCCCCCCCCC[C@@H]([C@H]([C@@H](C#CC#CCO)O)O)O,ROFGMZVDKPPDSR-RBZQAINGSA-N,1,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71552625,Rotenoisin B,496.5,C27H28O9,"InChI=1S/C27H28O9/c1-12(2)17-8-14-16(33-17)6-5-15-24(14)34-21-11-32-18-9-20(31-4)19(30-3)7-13(18)23(21)26(15)10-22-27(29,35-22)25(28)36-26/h5-7,9,17,21-23,25,28-29H,1,8,10-11H2,2-4H3/t17-,21-,22-,23+,25-,26+,27-/m1/s1",CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4[C@]36C[C@@H]7[C@@](O7)([C@@H](O6)O)O)OC)OC,VKSPBPTXXGCAIS-NJKAIOLNSA-N,6,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71555066,CID 71555066,322.3,C18H15FN4O,"InChI=1S/C18H15FN4O/c1-22-9-14(8-21-22)12-4-5-13(16(19)7-12)10-23-11-17-15(18(23)24)3-2-6-20-17/h2-9H,10-11H2,1H3",CN1C=C(C=N1)C2=CC(=C(C=C2)CN3CC4=C(C3=O)C=CC=N4)F,LIZQOZALTSDKFU-UHFFFAOYSA-N,6,1.5,2,1,NA,NA,NA,1,NA,NA,186,93,NA,NA,NA,93,NA,NA,3,4
71561915,CID 71561915,394.5,C15H15FN6O2S2,"InChI=1S/C15H15FN6O2S2/c1-8-13(25-15(18-2)20-8)12-11(16)7-19-14(22-12)21-9-4-3-5-10(6-9)26(17,23)24/h3-7H,1-2H3,(H,18,20)(H2,17,23,24)(H,19,21,22)",CC1=C(SC(=N1)NC)C2=NC(=NC=C2F)NC3=CC(=CC=C3)S(=O)(=O)N,GAIOPWBQKZMUNO-UHFFFAOYSA-N,7,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
71571306,"2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide",325.77,C13H12ClN3O3S,"InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)",COC1=C(C=C(C=C1)Cl)C2=CC(=O)NC(=S)N2CC(=O)N,ICYNYWFGIDGBRD-UHFFFAOYSA-N,8,1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
71571451,Polyphyllin-I,855,C44H70O16,"InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23?,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37?,38-,39+,40+,41?,42+,43+,44-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC(C6)OC7[C@@H]([C@H](C([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1,LRRDDWMXYOSKIC-IYGSDECOSA-N,3,1.5,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
71571502,Calycosin-7-glucoside,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22?/m1/s1",COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O,WACBUPFEGWUGPB-JQQDRUSQSA-N,3,0.6,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
71571512,"(2S,3'R,4S,4'S,5'R,6R,6'R,7S,7As)-4-[(2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15?,16+,17?,18-,19+,20+/m1/s1",CN[C@H]1C[C@H]([C@@H](C([C@@H]1O)O[C@H]2C3[C@H]([C@H]([C@H](O2)CO)O)O[C@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-BJNMFVRTSA-N,9,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
71577426,Telaglenastat,571.6,C26H24F3N7O3S,"InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)",C1=CC=NC(=C1)CC(=O)NC2=NN=C(S2)CCCCC3=NN=C(C=C3)NC(=O)CC4=CC(=CC=C4)OC(F)(F)F,PRAAPINBUWJLGA-UHFFFAOYSA-N,9,3.6,1,NA,NA,NA,NA,2,NA,NA,71,NA,NA,NA,NA,142,NA,NA,2,3
71581504,SaikosaponinD,781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22?,23-,24-,25?,26?,27+,28?,29?,30?,31-,32-,33?,34?,35+,37+,38+,39-,40+,41-,42?/m1/s1",C[C@@H]1C(C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC56[C@]4(CC([C@@]7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8[C@@H](C(C(C(O8)CO)O)O)O)O,KYWSCMDFVARMPN-DISCDMJRSA-N,3,2.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
71587645,Bisnorcymserine,351.4,C21H25N3O2,"InChI=1S/C21H25N3O2/c1-13(2)14-4-6-15(7-5-14)23-20(25)26-16-8-9-18-17(12-16)21(3)10-11-22-19(21)24-18/h4-9,12-13,19,22,24H,10-11H2,1-3H3,(H,23,25)/t19-,21+/m1/s1",CC(C)C1=CC=C(C=C1)NC(=O)OC2=CC3=C(C=C2)N[C@@H]4[C@]3(CCN4)C,ZIGIADNCAWZUAB-CTNGQTDRSA-N,8,4.4,3,1,NA,NA,NA,2,NA,NA,279,93,NA,NA,NA,186,NA,NA,3,6
71587742,"2-(6-Fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3,3-pentafluoropropoxy)phenyl]methyl]ethanamine",416.4,C20H18F6N2O,"InChI=1S/C20H18F6N2O/c21-15-4-5-17-14(11-28-18(17)9-15)6-7-27-10-13-2-1-3-16(8-13)29-12-19(22,23)20(24,25)26/h1-5,8-9,11,27-28H,6-7,10,12H2",C1=CC(=CC(=C1)OCC(C(F)(F)F)(F)F)CNCCC2=CNC3=C2C=CC(=C3)F,LIXYCQPIKCLHMF-UHFFFAOYSA-N,2,5.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71587769,Unii-8gfe8J4N0Z,385.5,C20H20FN3O2S,"InChI=1S/C20H20FN3O2S/c1-23-10-12-24(13-11-23)18-7-3-6-17-19(8-9-22-20(17)18)27(25,26)16-5-2-4-15(21)14-16/h2-9,14H,10-13H2,1H3",CN1CCN(CC1)C2=CC=CC3=C(C=CN=C32)S(=O)(=O)C4=CC=CC(=C4)F,XVIUHTAVQLTUGA-UHFFFAOYSA-N,3,3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
71587825,"(5-Methyl-hexahydropyrrolo(3,4-c)pyrrol-2-yl)-xanthene-9-one",320.4,C20H20N2O2,"InChI=1S/C20H20N2O2/c1-21-9-13-11-22(12-14(13)10-21)15-6-7-19-17(8-15)20(23)16-4-2-3-5-18(16)24-19/h2-8,13-14H,9-12H2,1H3/t13-,14+",CN1C[C@@H]2CN(C[C@@H]2C1)C3=CC4=C(C=C3)OC5=CC=CC=C5C4=O,WUJHMDPPANTBTQ-OKILXGFUSA-N,4,3.8,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
71589706,Wkkirrfvaqvim,1675.1,C79H131N23O15S,"InChI=1S/C79H131N23O15S/c1-11-45(7)63(101-70(109)54(29-19-21-36-81)94-67(106)53(28-18-20-35-80)93-66(105)51(82)41-49-42-90-52-27-17-16-26-50(49)52)75(114)96-56(31-23-38-89-79(86)87)68(107)95-55(30-22-37-88-78(84)85)69(108)98-59(40-48-24-14-13-15-25-48)72(111)100-61(43(3)4)73(112)91-47(9)65(104)92-57(32-33-60(83)103)71(110)99-62(44(5)6)74(113)102-64(46(8)12-2)76(115)97-58(77(116)117)34-39-118-10/h13-17,24-27,42-47,51,53-59,61-64,90H,11-12,18-23,28-41,80-82H2,1-10H3,(H2,83,103)(H,91,112)(H,92,104)(H,93,105)(H",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N,QLTDTNMQNHGRKU-ROPXJRCESA-N,1,-2.4,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
71590622,"(3E,4R)-3-[2-[(1R,4As,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene]-4-hydroxy-tetrahydrofuran-2-one",350.4,C20H30O5,"InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15+,16+,17+,19+,20?/m1/s1",C[C@@]12CC[C@@H](C([C@H]1CCC(=C)[C@H]2C/C=C/3\\[C@H](COC3=O)O)(C)CO)O,BOJKULTULYSRAS-NSEAZNEASA-N,1,2.2,3,NA,NA,NA,NA,3,NA,NA,210,NA,NA,NA,NA,210,NA,NA,2,6
71593923,"(2-Methyl-3-phenyl-phenyl)methyl (3S)-3-[(Z)-2-chloro-3,3,3-trifluoro-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate",422.9,C23H22ClF3O2,"InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20?/m1/s1",CC1=C(C=CC=C1C2=CC=CC=C2)COC(=O)C3[C@H](C3(C)C)/C=C(/C(F)(F)F)\\Cl,OMFRMAHOUUJSGP-OSRFAHOBSA-N,11,6,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,249,NA,NA,1,4
71594129,Geissoschizone,310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-2-13-10-21-8-7-20-16-5-3-4-6-17(16)22-12-23-11-15(19(20)22)14(13)9-18(20)21/h3-6,13-15,18-19H,2,7-12H2,1H3/t13-,14?,15+,18?,19?,20-/m1/s1",CC[C@@H]1CN2CC[C@@]34C2CC1[C@H]5C3N(COC5)C6=CC=CC=C46,UWLOMFVIMPLRPC-JJGQVZEASA-N,1,3.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
71597152,"[(3S,4Ar,6aR,6bS,8aR,11R,12S,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20-,21+,24+,25-,26+,27?,29-,30+,31-,32-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)C2[C@H]1C)C)C,UDXDFWBZZQHDRO-RSZOSKJISA-N,3,9.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
71597391,Triterpenoids,472.7,C29H44O5,"InChI=1S/C29H44O5/c1-24(2)11-13-29(23(32)33)14-12-26(4)17(18(29)15-24)7-8-20-25(3)16-19(30)22(31)28(6,34)21(25)9-10-27(20,26)5/h7,9,18-20,22,30-31,34H,8,10-16H2,1-6H3,(H,32,33)/t18-,19-,20+,22-,25+,26+,27+,28-,29-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)O)O)O)C)C)(C)C)C(=O)O,WYJAKKNMIDWZKG-VJZIOILKSA-N,3,3.9,31,5,6,11,NA,42,1,NA,1601,258,310,568,NA,2169,52,NA,6,96
71616976,Asfural,237.21,C11H11NO5,"InChI=1S/C11H11NO5/c13-5-7-1-2-8(17-7)6-16-11(15)9-3-4-10(14)12-9/h1-2,5,9H,3-4,6H2,(H,12,14)",C1CC(=O)NC1C(=O)OCC2=CC=C(O2)C=O,CAGSFFPKAGECCQ-UHFFFAOYSA-N,2,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71622657,"6-(Diphenylamino)-2,4,5-trimethylpyridin-3-ol",304.4,C20H20N2O,"InChI=1S/C20H20N2O/c1-14-15(2)20(21-16(3)19(14)23)22(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,23H,1-3H3",CC1=C(C(=NC(=C1O)C)N(C2=CC=CC=C2)C3=CC=CC=C3)C,QNPFVFXYPHSBPX-UHFFFAOYSA-N,3,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71623221,Terresterol,576.8,C34H56O7,"InChI=1S/C34H56O7/c1-20(35)40-19-22(26(37)18-29(31(5,6)39)41-21(2)36)23-12-16-34(9)25-10-11-27-30(3,4)28(38)14-15-32(27,7)24(25)13-17-33(23,34)8/h22-23,26-29,37-39H,10-19H2,1-9H3/t22-,23+,26+,27-,28-,29+,32+,33+,34-/m0/s1",CC(=O)OC[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](C[C@H](C(C)(C)O)OC(=O)C)O,FDNZVAKKHHFURP-XMPRBOKCSA-N,4,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
71627175,"1,2-Dihexadecyl-sn-glycero-3-phospho{N-[2-(aminooxy)acetamido]ethanolamine}",737,C39H81N2O8P,"InChI=1S/C39H81N2O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-45-35-38(36-49-50(43,44)48-34-31-41-39(42)37-47-40)46-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,41,42)(H,43,44)/t38-/m1/s1",CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC(=O)CON)OCCCCCCCCCCCCCCCC,MGZOZRJPBONCJO-KXQOOQHDSA-N,4,10.4,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
71627238,alpha-L-Rhap-(1->3)-[alpha-L-Rhap-(1->3)-beta-D-Glcp-(1->4)]-alpha-D-Glcp-(1->2)-alpha-D-Glcp,796.7,C30H52O24,"InChI=1S/C30H52O24/c1-6-11(34)15(38)18(41)27(46-6)52-23-14(37)9(4-32)49-29(20(23)43)51-22-10(5-33)50-30(54-25-17(40)13(36)8(3-31)48-26(25)45)21(44)24(22)53-28-19(42)16(39)12(35)7(2)47-28/h6-45H,3-5H2,1-2H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)CO)CO)O)O)O)O,UVJPCPROJZIFAV-YAUCMBIBSA-N,4,-8.5,2,1,NA,NA,NA,1,NA,NA,164,82,NA,NA,NA,82,NA,NA,3,4
71655974,"Ethyl 8'-methyl-2',4-dioxo-2-(piperidin-1-yl)-2'H-spiro[cyclopent[2]ene-1,3'-imidazo[1,2-a]pyridine]-3-carboxylate",369.4,C20H23N3O4,"InChI=1S/C20H23N3O4/c1-3-27-18(25)15-14(24)12-20(16(15)22-9-5-4-6-10-22)19(26)21-17-13(2)8-7-11-23(17)20/h7-8,11H,3-6,9-10,12H2,1-2H3",CCOC(=O)C1=C(C2(CC1=O)C(=O)N=C3N2C=CC=C3C)N4CCCCC4,WZHBYTVHUFURPY-UHFFFAOYSA-N,2,1.4,9,4,NA,NA,NA,5,NA,1,734,326,NA,NA,NA,408,NA,82,4,19
71656212,"1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1,3-benzodioxol-5-yl)-hydroxymethyl]piperidine-1-carboxylate",549.4,C24H21F6NO7,"InChI=1S/C24H21F6NO7/c25-23(26,27)20(24(28,29)30)38-21(32)31-7-5-13(6-8-31)22(33,14-1-3-16-18(9-14)36-11-34-16)15-2-4-17-19(10-15)37-12-35-17/h1-4,9-10,13,20,33H,5-8,11-12H2",C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)(C4=CC5=C(C=C4)OCO5)O)C(=O)OC(C(F)(F)F)C(F)(F)F,SXHQLPHDBLTFPM-UHFFFAOYSA-N,7,5.1,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,82,NA,329,NA,NA,2,5
71656493,6-Bromo-N-propionyltryptamine,295.17,C13H15BrN2O,"InChI=1S/C13H15BrN2O/c1-2-13(17)15-6-5-9-8-16-12-7-10(14)3-4-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17)",CCC(=O)NCCC1=CNC2=C1C=CC(=C2)Br,FMKMDMGPUIOZEN-UHFFFAOYSA-N,4,2.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
71656520,"1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(3-phenoxybenzyl)piperazine-1-carboxylate",462.4,C21H20F6N2O3,"InChI=1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2",C1CN(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)OC(C(F)(F)F)C(F)(F)F,AVSCNEOUWSVZEY-UHFFFAOYSA-N,6,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71657619,"1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate",507.4,C20H22F9N3O2,"InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2",C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F,SQZJGTOZFRNWCX-UHFFFAOYSA-N,6,5.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
71665874,Bicelaphanol A,558.7,C34H38O7,"InChI=1S/C34H38O7/c1-31(2)9-7-11-33(5)17-14-20(36)19(35)13-16(17)22(27(40)29(31)33)24-23-18(15-21(37)25(24)38)34(6)12-8-10-32(3,4)30(34)28(41)26(23)39/h13-15,29,35-36,39,41H,7-12H2,1-6H3/b24-22+/t29-,33+,34+/m0/s1",C[C@]12CCCC([C@@H]1C(=O)/C(=C/3\\C4=C(C(=C5[C@@](C4=CC(=O)C3=O)(CCCC5(C)C)C)O)O)/C6=CC(=C(C=C26)O)O)(C)C,SMQORYMYDFZMJE-HLUCXODASA-N,4,5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71668282,Phleomycin D1,1427.5,C55H86N20O21S2,"InChI=1S/C55H86N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h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
71668407,"(1R,9S,12S,13S,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29-,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1",C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-ZIUDIOLZSA-N,10,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
71684354,Schembl21172433,298.3,C18H18O4,"InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17?/m1/s1",C1[C@H](C(C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O,HVDGDHBAMCBBLR-XPCCGILXSA-N,7,3.3,1,1,NA,1,NA,4,NA,NA,63,63,NA,63,NA,250,NA,NA,4,7
71684421,"9alpha,15S-Dihydroxy-11-oxothromba-5Z,13E-dien-1-oic acid",368.5,C20H32O6,"InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15?,16?,17?,18-/m1/s1",CCCCCC(/C=C/[C@@H]1C(C(CC(=O)O1)O)C/C=C\\CCCC(=O)O)O,KJYIVXDPWBUJBQ-ACXZMJBWSA-N,3,2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,1,1
71684595,"2alpha,3beta-Dihydroxyolean-12-en-28-oic acid",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21?,22?,23-,27-,28?,29+,30?/m0/s1",C[C@@]12CCC3[C@@](C1CC=C4C2(CCC5([C@H]4CC(CC5)(C)C)C(=O)O)C)(CC([C@@H](C3(C)C)O)O)C,MDZKJHQSJHYOHJ-VCVATUJPSA-N,1,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
71684638,"2,4,6,8,10,12-Docosahexaenoic acid, ethyl ester",356.5,C24H36O2,"InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h12-23H,3-11H2,1-2H3/b13-12+,15-14-,17-16-,19-18-,21-20-,23-22-",CCCCCCCCC/C=C/C=C\\C=C/C=C\\C=C/C=C\\C(=O)OCC,TYLNXKAVUJJPMU-PWQIQEKYSA-N,6,8.7,3,NA,NA,1,NA,1,NA,NA,247,NA,NA,82,NA,82,NA,NA,3,5
71684684,"O-2-Amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranosyl-(1->4)-O-[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl-(1->6)]-D-streptamine",496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17?,18-,19-,20+/m1/s1",C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H](C([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-OBOPTQIOSA-N,4,-5.8,1,NA,NA,NA,NA,1,NA,NA,63,NA,NA,NA,NA,63,NA,NA,2,2
71699712,Atglistatin,283.37,C17H21N3O,"InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)",CN(C)C1=CC=C(C=C1)C2=CC(=CC=C2)NC(=O)N(C)C,AWOPBSAJHCUSAS-UHFFFAOYSA-N,8,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
71699760,"[(1R,2R,3E,5R,7S,9E,11R,12S,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18?,22-,23-,24+,25?,26+,29+,30+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)C(C3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-BSUFZEKSSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
71712255,Carnosaldehyde,316.4,C20H28O3,"InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-15-19(3,4)8-5-9-20(15,11-21)16(13)18(23)17(14)22/h10-12,15,22-23H,5-9H2,1-4H3/t15-,20+/m0/s1",CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C=O)O)O,RCVGXYUBWJMZTF-MGPUTAFESA-N,3,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71716078,"(1R,2R,5R,7R,10R,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-Octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone",736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-/m1/s1",C[C@@H]1C[C@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-XCDNWBFMSA-N,6,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
71716390,Neurostatin,1910.1,C87H152N4O41,"InChI=1S/C87H152N4O41/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(100)50(90-60(105)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-121-80-70(112)68(110)73(58(43-95)124-80)126-82-71(113)78(74(59(44-96)125-82)127-79-63(89-48(4)98)75(66(108)57(42-94)122-79)128-81-69(111)67(109)65(107)56(41-93)123-81)132-87(84(116)117)39-53(102)62(91-85(118)119)77(131-87)72(54(103)40-92)129-86(83(114)115)38-52(101)61(88-47(3)97)76(130-86)64(106)55(104)46-120-49(5)99/h34,36,50-59,61-82,91-96,100-104,106-113H,6-33,35,3",CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)NC(=O)O)O)C(=O)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCCCC)O,RPFGGVOFYMYSEB-MGEKJXBCSA-N,6,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
71716811,Retro-2,320.4,C19H16N2OS,"InChI=1S/C19H16N2OS/c1-13-11-12-17(23-13)18-20-16-10-6-5-9-15(16)19(22)21(18)14-7-3-2-4-8-14/h2-12,18,20H,1H3",CC1=CC=C(S1)C2NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4,BOAPXDSRULBILC-UHFFFAOYSA-N,4,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
71717297,[3H]Pentazocine,289.4,C19H27NO,"InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1/i6T,12T",[3H]C1=CC2=C(C(=C1O)[3H])[C@]3(CCN([C@@H](C2)[C@H]3C)CC=C(C)C)C,VOKSWYLNZZRQPF-BXKNQVALSA-N,7,3.3,1,1,NA,NA,NA,2,1,NA,79,79,NA,NA,NA,158,79,NA,4,5
71717736,Strebluslignanol,300.3,C18H20O4,"InChI=1S/C18H20O4/c1-3-4-12-5-7-16(20)14(9-12)15-10-13(6-8-17(15)21)18(22)11(2)19/h3,5-11,18-22H,1,4H2,2H3/t11-,18+/m1/s1",C[C@H]([C@@H](C1=CC(=C(C=C1)O)C2=C(C=CC(=C2)CC=C)O)O)O,PCEGAFMZBXEUGY-ZMZPIMSZSA-N,3,2.8,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
71717902,[3H]Norepinephrine,171.19,C8H11NO3,"InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1/i8T",[3H][C@](CN)(C1=CC(=C(C=C1)O)O)O,SFLSHLFXELFNJZ-CMIMLBRMSA-N,6,-1.2,1,NA,NA,3,NA,2,2,NA,65,NA,NA,196,NA,131,131,NA,4,8
71719127,[3H]-Diprenorphine,427.6,C26H35NO4,"InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1/i13T/t13?,18-,19-,22-,24-,25+,26-",[3H]C1[C@@H]([C@@]2(CC[C@]13[C@H]4CC5=C6[C@]3([C@H]2OC6=C(C=C5)O)CCN4CC7CC7)OC)C(C)(C)O,OIJXLIIMXHRJJH-OUHRCCBOSA-N,6,3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,1,1
71719166,[18F]-Fluspidine,323.4,C21H24FNO,"InChI=1S/C21H24FNO/c22-13-10-20-18-8-4-5-9-19(18)21(24-20)11-14-23(15-12-21)16-17-6-2-1-3-7-17/h1-9,20H,10-16H2/i22-2",C1CN(CCC12C3=CC=CC=C3C(O2)CC[17F])CC4=CC=CC=C4,LDFPQKADFLEDQV-ONBQKKEBSA-N,6,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
71719409,Epiguaidiol A,238.37,C15H26O2,"InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1",CC(=C)[C@H]1CC[C@@]([C@H]2CC[C@]([C@H]2C1)(C)O)(C)O,RQHOQQOEZPFYTD-LXFSFDBISA-N,3,2.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
71720840,Methyl 4-caffeoylquinate,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,24H,7-8H2,1H3/b5-3+/t12-,13-,15?,17?/m1/s1",COC(=O)C1(C[C@H](C([C@@H](C1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,SMFKCIHIAHWGGL-JUEQGWKHSA-N,5,-0.1,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
71720845,[18F]Fbppa,381.5,C23H31FN4,"InChI=1S/C23H31FN4/c1-7-27(11-9-8-10-24)22-20-18(5)14-28(23(20)26-19(6)25-22)21-16(3)12-15(2)13-17(21)4/h12-14H,7-11H2,1-6H3/i24-1",CCN(CCCC[18F])C1=NC(=NC2=C1C(=CN2C3=C(C=C(C=C3C)C)C)C)C,UOASOXUQYBONSS-MIGPCILRSA-N,2,6,2,NA,NA,3,NA,3,1,NA,165,NA,NA,248,NA,248,83,NA,4,9
71720884,"Methyl 2-Bromo-5-(7h-Pyrrolo[2,3-D]pyrimidin-4-Ylamino)benzoate",347.17,C14H11BrN4O2,"InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)",COC(=O)C1=C(C=CC(=C1)NC2=NC=NC3=C2C=CN3)Br,YHDDNFHODNKNQV-UHFFFAOYSA-N,6,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71722059,"2,5-Dioxopyrrolidin-1-yl 4-(bis(4-chlorophenyl)methyl)piperazine-1-carboxylate",462.3,C22H21Cl2N3O4,"InChI=1S/C22H21Cl2N3O4/c23-17-5-1-15(2-6-17)21(16-3-7-18(24)8-4-16)25-11-13-26(14-12-25)22(30)31-27-19(28)9-10-20(27)29/h1-8,21H,9-14H2",C1CC(=O)N(C1=O)OC(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl,BEADRWVIFHOSGN-UHFFFAOYSA-N,9,3.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
71729958,Formacidine,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27+,28-,29+,30+,31-,32+,34+,35-,36+,37+,38+,39+,40+,41-,42-,43+/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C,ACTOXUHEUCPTEW-JNQYENBPSA-N,12,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
71729975,"Ethyl 3-((6-(4,5-dihydro-1H-benzo[d]azepin-3(2H)-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoate",417.5,C24H27N5O2,"InChI=1S/C24H27N5O2/c1-2-31-23(30)10-14-26-21-17-22(28-24(27-21)20-9-5-6-13-25-20)29-15-11-18-7-3-4-8-19(18)12-16-29/h3-9,13,17H,2,10-12,14-16H2,1H3,(H,26,27,28)",CCOC(=O)CCNC1=CC(=NC(=N1)C2=CC=CC=N2)N3CCC4=CC=CC=C4CC3,WBKCKEHGXNWYMO-UHFFFAOYSA-N,8,4.3,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,70,NA,141,NA,NA,2,3
71732146,Unii-5V51S7839P,815.3,C49H82O5S2,"InChI=1S/C49H82O5S2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-40-49(51)54-46(45-53-48(50)39-36-35-38-47-41-43-55-56-47)44-52-42-37-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,46-47H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-45H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-/t46-,47-/m1/s1",CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCC[C@@H]1CCSS1)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC,NGVYBCPIILDCHJ-QNPQWMQQSA-N,3,16,1,NA,NA,5,NA,1,2,NA,87,NA,NA,434,NA,87,173,NA,4,9
71733822,2-Cl-ADP(alpha-BH3),455.45,C10H13BClN5O9P2,"InChI=1S/C10H13BClN5O9P2/c11-27(20,26-28(21,22)23)24-1-3-5(18)6(19)9(25-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)(H2,21,22,23)/q-1/t3-,5-,6-,9-,27-/m1/s1",[B-][P@@](=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)N)O)O)OP(=O)(O)O,XLTJNJOUVKOQCW-MWZJDIDNSA-N,4,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71745064,Ethyl 3-(benzylamino)-4-(cyclohexylamino)benzoate,352.5,C22H28N2O2,"InChI=1S/C22H28N2O2/c1-2-26-22(25)18-13-14-20(24-19-11-7-4-8-12-19)21(15-18)23-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,19,23-24H,2,4,7-8,11-12,16H2,1H3",CCOC(=O)C1=CC(=C(C=C1)NC2CCCCC2)NCC3=CC=CC=C3,VHQAJFNLPQULSV-UHFFFAOYSA-N,6,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71749430,"[(1S,2R,3R,4R,5R,6R,7S,8S,9R,10R,13S,16S,17R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,30+,31-,32+,33+/m1/s1",CC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-GKVQVCCJSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
71749648,"(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4R,5S,6S)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-NDJJZKGWSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
71749672,"(3R,4R,6Ar,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid",470.7,C30H46O4,"InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21?,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CCC5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@H]1C)C)C,YIMHGPSYDOGBPI-YEIMTCQQSA-N,3,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
71750969,"(1S)-2,2-Dideuterio-2-[[(2S)-1,1-dideuterio-2-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]ethanol",409.5,C22H25F2NO4,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1/i11D2,12D2",[2H]C([2H])([C@@H]([C@H]1CCC2=C(O1)C=CC(=C2)F)O)NC([2H])([2H])[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O,KOHIRBRYDXPAMZ-IIDLGYDESA-N,7,3,5,NA,NA,NA,NA,NA,NA,NA,284,NA,NA,NA,NA,NA,NA,NA,1,5
71750998,"[(2R,3R,5R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",335.23,C11H16N2O8P,"InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8+,9?,11-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2C([C@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N,DAYLJWODMCOQEW-GQEBFOJWSA-O,1,-3.4,17,3,3,5,NA,64,NA,NA,1059,187,187,312,NA,3988,NA,NA,5,92
71751667,"(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25R,27R)-12-[(E)-1-[(1R,3S,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35-,36-,37+,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-XOKIQWJDSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
71761628,"4-((7-Methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)methyl)benzoic acid",329.4,C18H19NO3S,"InChI=1S/C18H19NO3S/c1-22-16-6-7-17-15(10-16)12-19(8-9-23-17)11-13-2-4-14(5-3-13)18(20)21/h2-7,10H,8-9,11-12H2,1H3,(H,20,21)",COC1=CC2=C(C=C1)SCCN(C2)CC3=CC=C(C=C3)C(=O)O,JIGDAUOKKYKRKO-UHFFFAOYSA-N,5,0.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
71762117,1-[(3S)-3-(4-Phenylphenyl)butyl]piperidine,293.4,C21H27N,"InChI=1S/C21H27N/c1-18(14-17-22-15-6-3-7-16-22)19-10-12-21(13-11-19)20-8-4-2-5-9-20/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3/t18-/m0/s1",C[C@@H](CCN1CCCCC1)C2=CC=C(C=C2)C3=CC=CC=C3,BJQAKTZCQPXMQT-SFHVURJKSA-N,5,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71762118,1-[(3R)-3-(4-Phenylphenyl)butyl]piperidine,293.4,C21H27N,"InChI=1S/C21H27N/c1-18(14-17-22-15-6-3-7-16-22)19-10-12-21(13-11-19)20-8-4-2-5-9-20/h2,4-5,8-13,18H,3,6-7,14-17H2,1H3/t18-/m1/s1",C[C@H](CCN1CCCCC1)C2=CC=C(C=C2)C3=CC=CC=C3,BJQAKTZCQPXMQT-GOSISDBHSA-N,5,5.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
71762131,7-Hydroxy-8-methoxyflavone,268.26,C16H12O4,"InChI=1S/C16H12O4/c1-19-16-12(17)8-7-11-13(18)9-14(20-15(11)16)10-5-3-2-4-6-10/h2-9,17H,1H3",COC1=C(C=CC2=C1OC(=CC2=O)C3=CC=CC=C3)O,DEEUASFOBQPPHH-UHFFFAOYSA-N,2,3.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
71767809,CID 71767809,353.5,C21H27N3O2,"InChI=1S/C21H27N3O2/c1-2-26-21(25)17-13-19(22-14-16-9-5-3-6-10-16)20(23-15-17)24-18-11-7-4-8-12-18/h3,5-6,9-10,13,15,18,22H,2,4,7-8,11-12,14H2,1H3,(H,23,24)",CCOC(=O)C1=CC(=C(N=C1)NC2CCCCC2)NCC3=CC=CC=C3,WRUIDZKNUAHKTR-UHFFFAOYSA-N,5,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
71768093,d(5'-CGCGCGCGCGCGCGCGCGCGCGCG-3'),7359,C228H289N96O142P23,"InChI=1S/C228H289N96O142P23/c229-133-1-13-301(217(339)265-133)146-26-86(109(49-325)420-146)444-468(353,354)398-62-122-98(38-158(433-122)314-74-254-170-182(314)278-206(242)290-194(170)328)456-480(377,378)400-52-112-88(28-148(423-112)303-15-3-135(231)267-219(303)341)446-470(357,358)411-64-124-100(40-160(435-124)316-76-256-172-184(316)280-208(244)292-196(172)330)458-482(381,382)402-54-114-90(30-150(425-114)305-17-5-137(233)269-221(305)343)448-472(361,362)413-66-126-102(42-162(437-126)318-78-258-174-186(318)282",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O,VUIKXKJIWVOSMF-GHTOIXBYSA-N,4,-56.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,1,1
71769121,2-(Cyclohexylamino)-1-(4-cyclopentylpiperazin-1-yl)-2-methylpropan-1-one,321.5,C19H35N3O,"InChI=1S/C19H35N3O/c1-19(2,20-16-8-4-3-5-9-16)18(23)22-14-12-21(13-15-22)17-10-6-7-11-17/h16-17,20H,3-15H2,1-2H3",CC(C)(C(=O)N1CCN(CC1)C2CCCC2)NC3CCCCC3,PTIKACCGNXYZFA-UHFFFAOYSA-N,2,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
71771687,Chembl4529926,615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-FRKYWMJVSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
71772041,Naringenin-7-O-glucuronide,448.4,C21H20O11,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)",C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O,BDCRTIDKZGEVEN-UHFFFAOYSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
71773143,Amyloid |A-Peptide (1-42),4514,C203H311N55O60S,InChI=1S/C203H311N55O60S/c1-28-106(20)164(195(310)220-91-149(267)228-130(71-98(4)5)181(296)238-129(66-70-319-27)179(294)251-158(100(8)9)193(308)218-87-146(264)215-88-151(269)250-160(102(12)13)198(313)255-163(105(18)19)199(314)258-165(107(21)29-2)200(315)227-112(26)202(317)318)257-201(316)166(108(22)30-3)256-169(284)109(23)224-147(265)89-216-171(286)122(51-40-42-67-204)233-188(303)139(81-145(208)263)244-192(307)143(94-260)230-150(268)92-219-194(309)159(101(10)11)252-191(306)141(83-157(280)281)245-177(292)127,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC3C=NC=N3)NC(=,XPESWQNHKICWDY-QYFPAAMGSA-N,4,-13.7,62,14,NA,NA,NA,11,NA,1,4547,1027,NA,NA,NA,807,NA,73,4,88
71773168,"[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",929.1,C47H76O18,"InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38?,39-,40-,43-,44-,45+,46+,47-/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O,CCRXMHCQWYVXTE-DMGCPSEDSA-N,3,0.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
71773197,"2-[(1R,2R,3S,4R,5R,6S)-3-(Diaminomethylideneamino)-4-[(2S,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,21+/m0/s1",C[C@H]1[C@@]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-XHHRZABSSA-N,0,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
71773433,"(41S,7As,13aR,13bR)-10-Oxohexadecahydrodipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridine 4-oxide",264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12-,13-,15+,17?/m1/s1",C1C[C@@H]2[C@H]3CCC[N+]4([C@H]3[C@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-ACTGZQEFSA-N,3,1,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
71774333,"[(1S,2R,3R,4R,5S,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32+,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-OJXXFFCHSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
71774435,DiBAC4(3),682.7,C33H42N6O10,"InChI=1S/C33H42N6O10/c1-5-9-16-36-26(40)22(27(41)37(32(36)46)17-10-6-2)24-20(30(44)48-34-24)14-13-15-21-25(35-49-31(21)45)23-28(42)38(18-11-7-3)33(47)39(29(23)43)19-12-8-4/h13-15,22-23,34H,5-12,16-19H2,1-4H3/b14-13+,21-15-",CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)C2=C(C(=O)ON2)/C=C/C=C\\3/C(=NOC3=O)C4C(=O)N(C(=O)N(C4=O)CCCC)CCCC,LOIXQLQVWJDLBX-TWGYAANKSA-N,1,4.5,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
71774987,"(4R,4Ar,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one",327.4,C19H21NO4,"InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19+/m1/s1",C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O,UZHSEJADLWPNLE-FCLVOEFKSA-N,5,2.1,2,NA,NA,4,NA,6,NA,NA,146,NA,NA,293,NA,439,NA,NA,3,12
71811295,"(E)-3-(2-Ethyl-7-fluoro-4-oxo-3-phenethyl-3,4-dihydroquinazoline-6-yl)-N-hydroxyacrylamide",381.4,C21H20FN3O3,"InChI=1S/C21H20FN3O3/c1-2-19-23-18-13-17(22)15(8-9-20(26)24-28)12-16(18)21(27)25(19)11-10-14-6-4-3-5-7-14/h3-9,12-13,28H,2,10-11H2,1H3,(H,24,26)/b9-8+",CCC1=NC2=C(C=C(C(=C2)F)/C=C/C(=O)NO)C(=O)N1CCC3=CC=CC=C3,NAMOJMZBPJZNOD-CMDGGOBGSA-N,6,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
71811909,Fosmetpantotenate,474.4,C20H31N2O9P,"InChI=1S/C20H31N2O9P/c1-14(19(26)29-5)22-32(27,31-15-9-7-6-8-10-15)30-13-20(2,3)17(24)18(25)21-12-11-16(23)28-4/h6-10,14,17,24H,11-13H2,1-5H3,(H,21,25)(H,22,27)/t14-,17-,32?/m0/s1",C[C@@H](C(=O)OC)NP(=O)(OCC(C)(C)[C@H](C(=O)NCCC(=O)OC)O)OC1=CC=CC=C1,HUWUHKIPYXWUPN-YVRVQSMLSA-N,6,1.1,NA,NA,NA,2,NA,4,2,NA,NA,NA,NA,173,NA,347,173,NA,3,8
71811910,Omaveloxolone,554.7,C33H44F2N2O3,"InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)NC(=O)C(C)(F)F,RJCWBNBKOKFWNY-IDPLTSGASA-N,10,6.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,325,NA,NA,1,4
71816417,Isograndifoliol,302.4,C19H26O3,"InChI=1S/C19H26O3/c1-12-9-13-5-6-16-18(2,3)7-4-8-19(16,11-20)14(13)10-15(21)17(12)22/h9-10,16,20H,4-8,11H2,1-3H3,(H,21,22)/t16-,19-/m0/s1",CC1=C(C(=O)C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)CO)O,LZLHHGFIKUAWST-LPHOPBHVSA-N,1,3.1,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
72165213,"1-Methyl-3-(4-methyl-3-pyridinyl)-6-(2-pyridinylmethoxy)-1H-Pyrazolo[3,4-b]pyrazine",332.4,C18H16N6O,"InChI=1S/C18H16N6O/c1-12-6-8-19-9-14(12)16-17-18(24(2)23-16)22-15(10-21-17)25-11-13-5-3-4-7-20-13/h3-10H,11H2,1-2H3",CC1=C(C=NC=C1)C2=NN(C3=NC(=CN=C23)OCC4=CC=CC=N4)C,RDLSKDOSNKLEAQ-UHFFFAOYSA-N,8,1.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
72187569,"2,6-Dioxo-5-{2-[2-(Trifluoromethyl)phenyl]ethyl}-1,2,3,6-Tetrahydropyrimidine-4-Carboxylic Acid",328.24,C14H11F3N2O4,"InChI=1S/C14H11F3N2O4/c15-14(16,17)9-4-2-1-3-7(9)5-6-8-10(12(21)22)18-13(23)19-11(8)20/h1-4H,5-6H2,(H,21,22)(H2,18,19,20,23)",C1=CC=C(C(=C1)CCC2=C(NC(=O)NC2=O)C(=O)O)C(F)(F)F,AWIYFELWZKLJAG-UHFFFAOYSA-N,3,1.9,NA,2,NA,1,NA,1,1,NA,NA,132,NA,66,NA,66,66,NA,4,5
72190183,4-[(E)-2-(Aminomethyl)-3-fluoroprop-2-enoxy]benzenesulfonamide,260.29,C10H13FN2O3S,"InChI=1S/C10H13FN2O3S/c11-5-8(6-12)7-16-9-1-3-10(4-2-9)17(13,14)15/h1-5H,6-7,12H2,(H2,13,14,15)/b8-5+",C1=CC(=CC=C1OC/C(=C/F)/CN)S(=O)(=O)N,GJRSZKOPZAJCGZ-VMPITWQZSA-N,5,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
72190300,5-Pahsa,538.9,C34H66O4,"InChI=1S/C34H66O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)",CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O,QBGKCWKQYJQHJX-UHFFFAOYSA-N,5,14.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
72190879,"N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide",458.4,C19H18F4N4O5,"InChI=1S/C19H18F4N4O5/c1-30-9-14(10-3-4-15(12(20)5-10)32-19(21,22)23)26-18(29)27-8-16(28)25-13-6-11(31-2)7-24-17(13)27/h3-7,14H,8-9H2,1-2H3,(H,25,28)(H,26,29)/t14-/m1/s1",COC[C@H](C1=CC(=C(C=C1)OC(F)(F)F)F)NC(=O)N2CC(=O)NC3=C2N=CC(=C3)OC,AWJSRXUQLSPAOI-CQSZACIVSA-N,10,2,1,1,NA,NA,NA,1,NA,NA,91,91,NA,NA,NA,91,NA,NA,3,3
72191364,Bbdhq,332.19,C16H14BrNO2,"InChI=1S/C16H14BrNO2/c17-13-3-1-2-11(8-13)10-20-14-6-4-12-5-7-16(19)18-15(12)9-14/h1-4,6,8-9H,5,7,10H2,(H,18,19)",C1CC(=O)NC2=C1C=CC(=C2)OCC3=CC(=CC=C3)Br,MHQJPPPGGALWQB-UHFFFAOYSA-N,5,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
72193709,2''-O-Acetyl-ADP-D-ribose,601.4,C17H25N5O15P2,"InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1",CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O,BFNOPXRXIQJDHO-YDKGJHSESA-N,8,-5.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,1,2
72201027,Sgc-cbp30,509,C28H33ClN4O3,"InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1",CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC(=C(C=C4)OC)Cl)C[C@H](C)N5CCOCC5,GEPYBHCJBORHCE-SFHVURJKSA-N,8,5.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
72375487,7-Hydroxy-5-methoxy-4-methyl-3-(4-methylpiperazin-1-yl)-2H-chromen-2-one,304.34,C16H20N2O4,"InChI=1S/C16H20N2O4/c1-10-14-12(21-3)8-11(19)9-13(14)22-16(20)15(10)18-6-4-17(2)5-7-18/h8-9,19H,4-7H2,1-3H3",CC1=C(C(=O)OC2=C1C(=CC(=C2)O)OC)N3CCN(CC3)C,PTCBGTIMLJUXAO-UHFFFAOYSA-N,5,1.6,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
72547959,"2-[[6-[3,3-Bis(Fluoranyl)pyrrolidin-1-Yl]-4-[1-(Oxetan-3-Yl)piperidin-4-Yl]pyridin-2-Yl]amino]pyridine-4-Carbonitrile",440.5,C23H26F2N6O,"InChI=1S/C23H26F2N6O/c24-23(25)4-8-31(15-23)22-11-18(17-2-6-30(7-3-17)19-13-32-14-19)10-21(29-22)28-20-9-16(12-26)1-5-27-20/h1,5,9-11,17,19H,2-4,6-8,13-15H2,(H,27,28,29)",C1CN(CCC1C2=CC(=NC(=C2)N3CCC(C3)(F)F)NC4=NC=CC(=C4)C#N)C5COC5,RHFIAUKMKYHHFA-UHFFFAOYSA-N,9,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
72548771,3-(1H-Indol-3-yl)propylhydrazine,189.26,C11H15N3,"InChI=1S/C11H15N3/c12-14-7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13-14H,3-4,7,12H2",C1=CC=C2C(=C1)C(=CN2)CCCNN,GAXXKHZTOVVVMM-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
72551579,"(5Z,8Z,11Z,14Z,17Z)-20-Hydroxyicosa-5,8,11,14,17-pentaenoic acid",318.4,C20H30O3,"InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13-",C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)O,PPMOWWAALQWWLJ-NUKMUHRASA-N,5,4.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
72663453,Schembl21227414,447.5,C24H30FNO6,"InChI=1S/C24H30FNO6/c1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23/h5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27)",CC(=O)NCCC1=C(C=C(C=C1)OC2C(C(C(C(O2)(C)C)OC)O)O)C3=CC(=CC=C3)F,PDBWOHBMJQOBHL-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,258,NA,NA,1,3
72682646,a-Fluoromethylhistidine,187.17,C7H10FN3O2,"InChI=1S/C7H10FN3O2/c8-2-6-10-3-4(11-6)1-5(9)7(12)13/h3,5H,1-2,9H2,(H,10,11)(H,12,13)",C1=C(NC(=N1)CF)CC(C(=O)O)N,KULOBNRHIVPCLW-UHFFFAOYSA-N,2,-3.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
72682693,Dermatan hydrogen sulphate,517.5,C18H31NO14S,"InChI=1S/C18H31NO14S/c1-4-8-12(22)13(23)10(31-14(8)17(24)25)6-30-16-11(19-7(2)21)18(29-3)32-9(5-20)15(16)33-34(26,27)28/h8-16,18,20,22-23H,4-6H2,1-3H3,(H,19,21)(H,24,25)(H,26,27,28)",CCC1C(C(C(OC1C(=O)O)COC2C(C(OC(C2OS(=O)(=O)O)CO)OC)NC(=O)C)O)O,DYTJJIPHSVVNGF-UHFFFAOYSA-N,1,-3.2,3,NA,NA,1,NA,1,NA,NA,219,NA,NA,73,NA,73,NA,NA,3,5
72695824,Demethylmaritidine,273.33,C16H19NO3,"InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/t11-,15-,16+/m1/s1",COC1=C(C=C2CN3CC[C@]4([C@H]3C[C@@H](C=C4)O)C2=C1)O,TZTBAJFJEZRQCV-LYRGGWFBSA-N,1,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
72698618,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13+/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)\\C,NZCRJKRKKOLAOJ-KOPWYESNSA-N,9,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
72706840,"3-[4-(Morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile",305.33,C17H15N5O,"InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)",C1COCCN1C2=NC=NC3=C2C(=CN3)C4=CC=CC(=C4)C#N,BHTWDJBVZQBRKP-UHFFFAOYSA-N,9,2.1,NA,NA,NA,9,NA,5,1,NA,NA,NA,NA,774,NA,430,86,NA,3,15
72708496,"5,6-Bis((E)-benzylideneamino)-2-mercaptopyrimidin-4(3H)-one",334.4,C18H14N4OS,"InChI=1S/C18H14N4OS/c23-17-15(19-11-13-7-3-1-4-8-13)16(21-18(24)22-17)20-12-14-9-5-2-6-10-14/h1-12H,(H2,21,22,23,24)/b19-11?,20-12+",C1=CC=C(C=C1)C=NC2=C(NC(=S)NC2=O)/N=C/C3=CC=CC=C3,NEEVCWPRIZJJRJ-LWRDCAMISA-N,2,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
72728242,"5-Acetamido-2-[2-[3-acetamido-2-[4-[5-acetamido-6-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid",2129.3,C95H165N5O47,InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58,CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5(CC(C(C(O5)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)OC6(CC(C(C(O6)C(C(CO)OC7(CC(C(C(O7)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O,LEZNRPFLOGYEIO-UHFFFAOYSA-N,3,-0.9,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
72728820,"21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3",CC1CC(=CCC2CC(CC3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5C4(C(=CC=C1)CO5)O)O)C)C,YZBLFMPOMVTDJY-UHFFFAOYSA-N,9,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
72734382,4-Acetamido-N-(2-amino-4-fluorophenyl)benzamide,287.29,C15H14FN3O2,"InChI=1S/C15H14FN3O2/c1-9(20)18-12-5-2-10(3-6-12)15(21)19-14-7-4-11(16)8-13(14)17/h2-8H,17H2,1H3,(H,18,20)(H,19,21)",CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)N,RRJDFENBXIEAPD-UHFFFAOYSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
72734520,Abivertinib,487.5,C26H26FN7O2,"InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)",CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)F,UOFYSRZSLXWIQB-UHFFFAOYSA-N,9,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
72750241,"(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3",CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-UHFFFAOYSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
72758394,"5-[[3-Chloro-4-(2,3-dihydroxypropoxy)phenyl]methylidene]-3-(2-methylphenyl)-2-propylimino-1,3-thiazolidin-4-one",461,C23H25ClN2O4S,"InChI=1S/C23H25ClN2O4S/c1-3-10-25-23-26(19-7-5-4-6-15(19)2)22(29)21(31-23)12-16-8-9-20(18(24)11-16)30-14-17(28)13-27/h4-9,11-12,17,27-28H,3,10,13-14H2,1-2H3",CCCN=C1N(C(=O)C(=CC2=CC(=C(C=C2)OCC(CO)O)Cl)S1)C3=CC=CC=C3C,LPAUOXUZGSBGDU-UHFFFAOYSA-N,6,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
72809410,"11-[4-(Hydroxyiminomethyl)phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",449.6,C28H35NO4,"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3",CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)C5=CC=C(C=C5)C=NO,GJMNAFGEUJBOCE-UHFFFAOYSA-N,5,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
72812793,"N-[1-[[(Cyanoamino)(5-quinolinylamino)methylene]amino]-2,2-dimethylpropyl]-3,4-dimethoxybenzeneacetamide",474.6,C26H30N6O3,"InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)",CC(C)(C)C(NC(=O)CC1=CC(=C(C=C1)OC)OC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3,PUHSRMSFDASMAE-UHFFFAOYSA-N,8,4.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
72834455,"15-Chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione",350.8,C18H19ClO5,"InChI=1S/C18H19ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5-6,8,10-11,21-22H,2,4,7,9H2,1H3",CC1CC=CCCC=CC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1,FJVQHTGEXYKKBS-UHFFFAOYSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
72941671,"Butanoic acid, 3-methyl-, (1R,2R,4E,5S,5'S)-4-(2,4-hexadiyn-1-ylidene)tetrahydrospiro(3,6-dioxabicyclo(3.1.0)hexane-2,2'-(2H)pyran)-5'-yl ester",330.4,C19H22O5,"InChI=1S/C19H22O5/c1-4-5-6-7-8-15-17-18(23-17)19(24-15)10-9-14(12-21-19)22-16(20)11-13(2)3/h8,13-14,17-18H,9-12H2,1-3H3/b15-8+/t14-,17+,18+,19+/m0/s1",CC#CC#C/C=C/1\\[C@@H]2[C@@H](O2)[C@]3(O1)CC[C@@H](CO3)OC(=O)CC(C)C,IZOBIZVXEKNCNN-ZNQIEUMMSA-N,4,2.7,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,69,NA,139,NA,NA,2,3
72941980,"L-Cysteine, L-cysteinyl-L-histidyl-L-alpha-glutamyl-L-alanyl-L-seryl-L-glutaminyl-",776.8,C28H44N10O12S2,"InChI=1S/C28H44N10O12S2/c1-12(22(43)37-18(8-39)27(48)35-15(2-4-20(30)40)25(46)38-19(10-52)28(49)50)33-24(45)16(3-5-21(41)42)34-26(47)17(6-13-7-31-11-32-13)36-23(44)14(29)9-51/h7,11-12,14-19,39,51-52H,2-6,8-10,29H2,1H3,(H2,30,40)(H,31,32)(H,33,45)(H,34,47)(H,35,48)(H,36,44)(H,37,43)(H,38,46)(H,41,42)(H,49,50)/t12-,14-,15-,16-,17-,18-,19-/m0/s1",C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)N,PBMDUICGBHXMTM-ABEVXSGRSA-N,4,-7.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
72943314,"2-[3-[2-[2-[2-[2-[3-[(3',6'-Dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide",993.1,C52H60N6O12S,"InChI=1S/C52H60N6O12S/c1-32-47-43(30-51(2,3)31-44(47)61)58(57-32)34-7-10-37(48(53)62)42(27-34)54-14-4-16-64-18-20-66-22-24-68-25-23-67-21-19-65-17-5-15-55-50(71)56-33-6-11-39-38(26-33)49(63)70-52(39)40-12-8-35(59)28-45(40)69-46-29-36(60)9-13-41(46)52/h6-13,26-29,54,59-60H,4-5,14-25,30-31H2,1-3H3,(H2,53,62)(H2,55,56,71)",CC1=NN(C2=C1C(=O)CC(C2)(C)C)C3=CC(=C(C=C3)C(=O)N)NCCCOCCOCCOCCOCCOCCCNC(=S)NC4=CC5=C(C=C4)C6(C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)OC5=O,QUGHMMYGFASWKI-UHFFFAOYSA-N,2,5.4,1,NA,1,1,NA,1,NA,NA,72,NA,72,72,NA,72,NA,NA,4,4
72946782,Santacruzamate A,278.35,C15H22N2O3,"InChI=1S/C15H22N2O3/c1-2-20-15(19)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,19)",CCOC(=O)NCCCC(=O)NCCC1=CC=CC=C1,HTOYBIILVCHURC-UHFFFAOYSA-N,10,1.9,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
72955272,"[8,14,18-Trihydroxy-19-(4-hydroxy-3,5-dimethyl-6-oxooxan-2-yl)-5,7,9,11,13,15-hexamethylnonadeca-1,3,11,16-tetraen-6-yl] carbamate",593.8,C33H55NO8,"InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)",CC1C(OC(=O)C(C1O)C)CC(C=CC(C)C(C(C)C=C(C)CC(C)C(C(C)C(C(C)C=CC=C)OC(=O)N)O)O)O,AADVCYNFEREWOS-UHFFFAOYSA-N,5,5.4,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
72959086,N-[8-[2-Hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide,504.6,C25H36N4O5S,"InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)",CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)O,HXLOHDZQBKCUCR-UHFFFAOYSA-N,5,1.7,1,1,NA,1,NA,1,NA,NA,80,80,NA,80,NA,80,NA,NA,4,4
72959169,1-{4-[1-(4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzyl}-azetidine-3-carboxylic acid,516.6,C29H35F3N2O3,"InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)",CCC1=C(C=CC(=C1)C(=NOCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)C)CN4CC(C4)C(=O)O,KIHYPELVXPAIDH-UHFFFAOYSA-N,9,4.8,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,391,NA,NA,1,5
72960700,Polyphyllin A;Chonglou saponin I;Polyphyllin-I pound>>Polyphyllin D,855,C44H70O16,"InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3",CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1,LRRDDWMXYOSKIC-UHFFFAOYSA-N,4,1.5,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
72978663,"2-Cyclohexen-1-one, 3-[2-(6-methyl-2-pyridinyl)ethynyl]-, O-methyloxime",240.3,C15H16N2O,"InChI=1S/C15H16N2O/c1-12-5-3-7-14(16-12)10-9-13-6-4-8-15(11-13)17-18-2/h3,5,7,11H,4,6,8H2,1-2H3",CC1=NC(=CC=C1)C#CC2=CC(=NOC)CCC2,CNNZLFXCUQLKOB-UHFFFAOYSA-N,5,2.4,NA,NA,2,11,NA,2,3,NA,NA,NA,154,848,NA,154,231,NA,4,18
73013747,Ccr2-RA-[R],351.8,C18H19ClFNO3,"InChI=1S/C18H19ClFNO3/c1-10(22)15-16(11-5-3-2-4-6-11)21(18(24)17(15)23)14-8-7-12(19)9-13(14)20/h7-9,11,16,23H,2-6H2,1H3/t16-/m0/s1",CC(=O)C1=C(C(=O)N([C@H]1C2CCCCC2)C3=C(C=C(C=C3)Cl)F)O,VQNLJXWZGVRLBA-INIZCTEOSA-N,1,4.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
73014187,"[(2S,4R)-4-[4-[[(1S)-2,3-Dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate",443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14?,15-,18+,19+/m1/s1",C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@H]5C[C@@H](C(C5)COS(=O)(=O)N)O,MPUQHZXIXSTTDU-LPISGYMPSA-N,5,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,193,NA,NA,2,4
73052938,"[(3r)-3-Aminopiperidin-1-Yl][2-(1-Ethyl-1h-Pyrrolo[2,3-B]pyridin-2-Yl)-7-Methoxy-1-Methyl-1h-Benzimidazol-5-Yl]methanone",432.5,C24H28N6O2,"InChI=1S/C24H28N6O2/c1-4-30-19(12-15-7-5-9-26-22(15)30)23-27-18-11-16(13-20(32-3)21(18)28(23)2)24(31)29-10-6-8-17(25)14-29/h5,7,9,11-13,17H,4,6,8,10,14,25H2,1-3H3/t17-/m1/s1",CCN1C(=CC2=C1N=CC=C2)C3=NC4=C(N3C)C(=CC(=C4)C(=O)N5CCC[C@H](C5)N)OC,JCCVZBCVMBEDEN-QGZVFWFLSA-N,4,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
73066226,Propentophylline,307.37,C15H23N4O3,"InChI=1S/C15H23N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10,12H,4-9H2,1-3H3/q+1",CCC[N+]1=CN=C2C1C(=O)N(C(=O)N2C)CCCCC(=O)C,POGISAMZFLRXFN-UHFFFAOYSA-N,1,0.2,2,1,NA,NA,NA,NA,NA,NA,177,89,NA,NA,NA,NA,NA,NA,2,3
73075931,"6,7,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione",378.4,C19H22O8,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3",CC1CC=CC(=O)C(C(CC2C(O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,SSNQAUBBJYCSMY-UHFFFAOYSA-N,4,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
73077881,"3-[2-[(3-Methoxyphenylamino)carbonyl]ethenyl]-4,6-dichloroindole-2-carboxylic acid",405.2,C19H14Cl2N2O4,"InChI=1S/C19H14Cl2N2O4/c1-27-12-4-2-3-11(9-12)22-16(24)6-5-13-17-14(21)7-10(20)8-15(17)23-18(13)19(25)26/h2-9,23H,1H3,(H,22,24)(H,25,26)",COC1=CC=CC(=C1)NC(=O)C=CC2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O,HVIZCUHMEYYJNN-UHFFFAOYSA-N,3,4.4,NA,NA,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,2,2
73101855,Ethyl 2-[[1-cyclohexyl-2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate,473.6,C24H35N5O5,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)",CCOC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCC3=CC=C(C=C3)C(=NO)N,ZXIBCJHYVWYIKI-UHFFFAOYSA-N,6,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
73102746,"1-Methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3",CC(C)C1=CC2C(CCC2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-UHFFFAOYSA-N,3,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
73152427,"1-[3-(3,4-Dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxymethanimine",327.2,C16H20Cl2N2O,"InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3",CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C=NOC,NRLIFEGHTNUYFL-UHFFFAOYSA-N,3,4.1,NA,NA,NA,4,1,NA,1,NA,NA,NA,NA,365,96,NA,96,NA,3,6
73156994,"2-Hydroxy-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide",714,C40H75NO9,"InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)",CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCCCCCCCC)O)O,HOMYIYLRRDTKAA-UHFFFAOYSA-N,3,9.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
73157012,"[3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate",754.7,C34H42O19,"InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3",COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O,FHIJMQWMMZEFBL-UHFFFAOYSA-N,3,-0.5,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
73157327,"[6-[[2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3",CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-UHFFFAOYSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
73157747,"[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",784.7,C38H40O18,"InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3",COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O,WZAXZHIVHPRTIU-UHFFFAOYSA-N,1,0.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
73157754,"[4-Hydroxy-2,5-bis(hydroxymethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate",562.5,C24H34O15,"InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3",COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O,PQHNJDATPYXLIX-UHFFFAOYSA-N,1,-1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
73157789,"[(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",518.5,C22H30O14,"InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3",COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O,ZPEADZHVGOCGKH-UHFFFAOYSA-N,3,-2,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
73181367,"2-(4-Hydroxy-3,7-dimethylocta-2,6-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol",332.39,C16H28O7,"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3",CC(=CCC(C(=CCOC1C(C(C(C(O1)CO)O)O)O)C)O)C,PBPYEEMQIFDGSQ-UHFFFAOYSA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
73194627,Apo-9'-Fucoxanthinone,266.33,C15H22O4,"InChI=1S/C15H22O4/c1-10(16)6-7-13-14(3,4)8-12(19-11(2)17)9-15(13,5)18/h6,12,18H,8-9H2,1-5H3",CC(=O)C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C,OLSFSBZBHVQLQE-UHFFFAOYSA-N,3,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
73210496,5-O-Feruloylquinic acid,368.3,C17H20O9,"InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)",COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O,RAGZUCNPTLULOL-UHFFFAOYSA-N,3,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
73213908,2-(4-Hydroxy-3-(4-hydroxybenzyl)-benzyl)-4-(4-hydroxybenzyl)phenol,412.5,C27H24O4,"InChI=1S/C27H24O4/c28-24-7-1-18(2-8-24)13-20-5-11-27(31)23(15-20)17-21-6-12-26(30)22(16-21)14-19-3-9-25(29)10-4-19/h1-12,15-16,28-31H,13-14,17H2",C1=CC(=CC=C1CC2=CC(=C(C=C2)O)CC3=CC(=C(C=C3)O)CC4=CC=C(C=C4)O)O,WZFIJLNTQYXDQA-UHFFFAOYSA-N,2,6.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
73223071,"Isonicotinic acid [2-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzylidene]-hydrazide",351.2,C19H22BN3O3,"InChI=1S/C19H22BN3O3/c1-18(2)19(3,4)26-20(25-18)16-8-6-5-7-15(16)13-22-23-17(24)14-9-11-21-12-10-14/h5-13H,1-4H3,(H,23,24)",B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C=NNC(=O)C3=CC=NC=C3,FPSIOKHQRLREBJ-UHFFFAOYSA-N,2,NULL,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
73224197,2-(2-(2-Dimethylaminothiazol-5-yl)ethenyl)-6-(2-(fluoro)ethoxy)benzoxazole,333.4,C16H16FN3O2S,"InChI=1S/C16H16FN3O2S/c1-20(2)16-18-10-12(23-16)4-6-15-19-13-5-3-11(21-8-7-17)9-14(13)22-15/h3-6,9-10H,7-8H2,1-2H3",CN(C)C1=NC=C(S1)C=CC2=NC3=C(O2)C=C(C=C3)OCCF,GSZMUPHKOPBPPS-UHFFFAOYSA-N,4,3.9,24,5,NA,2,NA,3,NA,1,1889,394,NA,157,NA,236,NA,79,5,35
73242192,(20R)-3beta-Hydroxy-D:C-friedoolean-8-en-29-oic acid,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22-,23+,26-,27-,28+,29+,30+/m1/s1",C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@@]3(CC2)C)CCC5[C@]4(CC[C@@H](C5(C)C)O)C)C)(C)C(=O)O,BHVJSLPLFOAMEV-GTXRVFIZSA-N,4,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
73242213,"(25R)-3,11,23-Trioxo-7beta,15alpha-dihydroxy-lanost-8-ene-26-oic acid",516.7,C30H44O7,"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18?,19+,21+,23+,28+,29-,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)C1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O,DYOKDAQBNHPJFD-YAKSBSPASA-N,4,2.2,3,NA,NA,1,NA,1,NA,NA,223,NA,NA,74,NA,74,NA,NA,3,5
73265283,Metenkephalin,573.7,C27H35N5O7S,"InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/t20-,21+,22+/m0/s1",CSCC[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,YFGBQHOOROIVKG-BHDDXSALSA-N,3,-2.1,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
73265388,"Methyl (1R,9S,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",778.9,C45H54N4O8,"InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38-,39+,42+,43+,44-,45-/m0/s1",CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,GBABOYUKABKIAF-SULIYOFUSA-N,10,3.6,1,1,NA,NA,NA,1,NA,NA,48,48,NA,NA,NA,48,NA,NA,3,3
73323377,"[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3",CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O,FNMHEHXNBNCPCI-UHFFFAOYSA-N,4,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
73330716,"2-(4-(2-(Methylamino)pyridine-5-yl)-1,3-butadiene-1-yl)benzothiazole-6-ol",309.4,C17H15N3OS,"InChI=1S/C17H15N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h2-11,21H,1H3,(H,18,19)/b4-2+,5-3+",CNC1=NC=C(C=C1)/C=C/C=C/C2=NC3=C(S2)C=C(C=C3)O,LBCRWMJTAFCLCL-ZUVMSYQZSA-N,4,4.2,44,10,NA,3,NA,27,6,4,3244,737,NA,221,NA,1991,442,295,6,94
73345410,"2-[(1S,4S,8R,10S,13S,16S,34S)-34-[(2S)-Butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide",919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19+,23-,24-,25+,26-,27-,31-,32-,64?/m0/s1",CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-XYJGPTGDSA-N,14,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,118,NA,NA,2,3
73346043,"(9Z,12Z)-N-(3-Methoxybenzyl)octadeca-9,12-dienamide",399.6,C26H41NO2,"InChI=1S/C26H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h7-8,10-11,18-20,22H,3-6,9,12-17,21,23H2,1-2H3,(H,27,28)/b8-7-,11-10-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCC1=CC(=CC=C1)OC,BMQBTHWVNBJSPS-NQLNTKRDSA-N,7,7.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
73346080,(9Z)-N-[(3-Methoxyphenyl)methyl]-9-octadecenamide,401.6,C26H43NO2,"InChI=1S/C26H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h10-11,18-20,22H,3-9,12-17,21,23H2,1-2H3,(H,27,28)/b11-10-",CCCCCCCC/C=C\\CCCCCCCC(=O)NCC1=CC(=CC=C1)OC,ZMKZIKHBSPDWEF-KHPPLWFESA-N,5,8.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
73346849,Enanderinanin J,808.9,C44H56O14,"InChI=1S/C44H56O14/c1-17(45)52-22-15-20-19-9-14-40(56-31(19)41-24(22)38-12-7-10-36(3,4)26(38)28(47)43(41,50)57-34(38)54-30(20)41)21-16-23(53-18(2)46)25-39-13-8-11-37(5,6)27(39)29(48)44(51)42(25,33(40)49)32(21)55-35(39)58-44/h20-30,32,34-35,47-48,50-51H,7-16H2,1-6H3/t20-,21+,22-,23-,24-,25-,26+,27+,28-,29-,30+,32+,34-,35-,38+,39-,40-,41+,42+,43-,44-/m0/s1",CC(=O)O[C@H]1C[C@@H]2[C@@H]3[C@]4([C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]6O3)O)O)(C)C)C7=C2CC[C@]8(O7)[C@@H]9C[C@@H]([C@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]2([C@]1([C@@H]9O[C@H]3O2)C8=O)O)O)(C)C)OC(=O)C,WSLVTMUJVXHIIJ-AANANRQESA-N,2,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
73350391,Yuanhuatine,604.6,C34H36O10,"InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,25+,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1",C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2(C1=O)O)O)CO)O[C@@](O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C,PDCNPZNDXUXVKI-URAILZDISA-N,4,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
73352644,Americanin B,492.5,C27H24O9,"InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+",C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O,VDIFGESBHJLSFS-OWOJBTEDSA-N,7,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
73356082,beta-ENDORPHIN,3465,C158H251N39O46S,InChI=1S/C158H251N39O46S/c1-17-84(9)126(153(237)182-102(44-29-34-65-163)137(221)186-112(74-118(166)206)142(226)171-86(11)131(215)183-110(73-94-48-52-96(204)53-49-94)146(230)177-99(41-26-31-62-160)135(219)175-98(40-25-30-61-159)134(218)170-78-122(210)173-106(158(242)243)56-59-124(213)214)193-154(238)127(85(10)18-2)192-132(216)87(12)172-143(227)113(75-119(167)207)185-136(220)100(42-27-32-63-161)178-147(231)111(72-92-38-23-20-24-39-92)184-144(228)107(68-81(3)4)188-155(239)129(89(14)201)195-152(236)125(83(7)8)1,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(,JMHFFDIMOUKDCZ-XKMGUCBZSA-N,8,-13.9,36,17,4,15,1,14,3,NA,1676,791,186,698,47,652,140,NA,7,90
73356109,7-Aminoactinomycin D,1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36-,37-,42+,43+,44-,45-,48-,49-/m0/s1",C[C@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)N[C@H]6[C@@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-OEVNKTERSA-N,8,3.1,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,132,NA,132,NA,NA,2,4
73409722,"[[1-(4-Bromophenyl)ethylamino]-(2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]phosphonic acid",454.2,C17H17BrN3O5P,"InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)",CC(C1=CC=C(C=C1)Br)NC(C2=C3C(=CC=C2)NC(=O)C(=O)N3)P(=O)(O)O,XXZGNAZRWCBSBK-UHFFFAOYSA-N,4,-1.6,6,NA,1,1,NA,4,2,NA,440,NA,73,73,NA,293,147,NA,5,14
73415765,Unii-CQ2F5O6yiy,975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40-,41-,42+,44-,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-ODCOUYPHSA-N,3,-1.2,5,1,NA,2,NA,7,1,NA,360,72,NA,144,NA,504,72,NA,5,16
73427331,Sulfoglucuronyl paragloboside,1287.3,C52H90N2O32S,"InChI=1S/C52H90N2O32S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(61)25(53-23(2)59)22-76-49-36(66)35(65)42(30(21-58)80-49)82-51-38(68)43(32(62)27(18-55)78-51)83-48-31(54-24(3)60)34(64)41(29(20-57)79-48)81-50-39(69)44(33(63)28(19-56)77-50)84-52-40(70)45(86-87(73,74)75)37(67)46(85-52)47(71)72/h16-17,25-46,48-52,55-58,61-70H,4-15,18-22H2,1-3H3,(H,53,59)(H,54,60)(H,71,72)(H,73,74,75)/b17-16+/t25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,48-,49+,50-,51-,52+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O,BUUOEKTVAGWAAB-ALAZXLCYSA-N,4,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
73427341,Ceramidetrihexoside,869,C40H72N2O18,"InChI=1S/C40H72N2O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(48)24(41-22(2)46)21-55-39-34(53)33(52)36(28(20-45)58-39)59-40-35(54)37(31(50)27(19-44)57-40)60-38-29(42-23(3)47)32(51)30(49)26(18-43)56-38/h16-17,24-40,43-45,48-54H,4-15,18-21H2,1-3H3,(H,41,46)(H,42,47)/b17-16+/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O,IZUGJFIVXAZJFA-OTHRLYQNSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
73427359,Gangliotriaosylceramide,869,C40H72N2O18,"InChI=1S/C40H72N2O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(48)24(41-22(2)46)21-55-39-34(53)32(51)37(27(19-44)57-39)60-40-35(54)33(52)36(28(20-45)58-40)59-38-29(42-23(3)47)31(50)30(49)26(18-43)56-38/h16-17,24-40,43-45,48-54H,4-15,18-21H2,1-3H3,(H,41,46)(H,42,47)/b17-16+/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35+,36-,37+,38-,39+,40-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O,AVOIPKBKYMNJEB-UDXVKSKKSA-N,2,-0.3,NA,NA,NA,NA,NA,7,NA,NA,NA,NA,NA,NA,NA,496,NA,NA,1,7
73427362,9-O-Acetylated GD3,1290.4,C56H95N3O30,"InChI=1S/C56H95N3O30/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(67)31(57-27(2)63)25-82-51-45(75)44(74)47(38(24-62)84-51)85-52-46(76)50(42(72)36(22-60)83-52)89-56(54(79)80)21-34(69)40(59-29(4)65)49(88-56)43(73)37(23-61)86-55(53(77)78)20-33(68)39(58-28(3)64)48(87-55)41(71)35(70)26-81-30(5)66/h18-19,31-52,60-62,67-76H,6-17,20-26H2,1-5H3,(H,57,63)(H,58,64)(H,59,65)(H,77,78)(H,79,80)/b19-18+/t31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50-,51+,52-,55+,56-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](COC(=O)C)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C)O,ODBNHBMRTCHJEH-RYXDBFSOSA-N,3,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
73437631,CID 73437631,450.7,C26H42O4S,"InChI=1S/C26H42O4S/c1-6-7-8-9-10-11-12-13-14-17-31-24-21(3)26(30,25(4,5)19-22(24)27)16-15-20(2)18-23(28)29/h15-16,18,30H,6-14,17,19H2,1-5H3,(H,28,29)/b16-15+,20-18-/t26-/m1/s1",CCCCCCCCCCCSC1=C([C@@](C(CC1=O)(C)C)(/C=C/C(=C\\C(=O)O)/C)O)C,OCWCDYPZCHQUOK-RUGYGENXSA-N,2,7.4,NA,NA,NA,1,NA,1,NA,1,NA,NA,NA,84,NA,84,NA,84,3,3
73437646,Deutetrabenazine,323.5,C19H27NO3,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1/i3D3,4D3",[2H]C([2H])([2H])OC1=C(C=C2[C@H]3CC(=O)[C@@H](CN3CCC2=C1)CC(C)C)OC([2H])([2H])[2H],MKJIEFSOBYUXJB-VFJJUKLQSA-N,11,2.9,1,1,37,4,7,6,12,NA,70,70,2598,281,491,421,842,NA,7,68
73441610,"(1S,5R,7S)-3-[Hydroxy(phenyl)methylidene]-6,6-dimethyl-1,5,7-tris(3-methylbut-2-enyl)bicyclo[3.3.1]nonane-2,4,9-trione",502.7,C33H42O4,"InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,34H,15,18-20H2,1-8H3/t25-,32+,33-/m0/s1",CC(=CC[C@H]1C[C@@]2(C(=O)C(=C(C3=CC=CC=C3)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)CC=C(C)C)C,KLFBRRJTELLZLW-RFQWPUQQSA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
73441910,CID 73441910,538.9,C25H23ClF4N4O3,"InChI=1S/C25H23ClF4N4O3/c1-13-11-32(12-31-13)19-3-4-20-24(36)33(7-8-34(20)23(19)35)14(2)21-5-6-22(37-21)15-9-18(27)17(26)10-16(15)25(28,29)30/h3-4,9-12,14,21-22H,5-8H2,1-2H3/t14-,21-,22+/m0/s1",CC1=CN(C=N1)C2=CC=C3C(=O)N(CCN3C2=O)[C@@H](C)[C@@H]4CC[C@@H](O4)C5=CC(=C(C=C5C(F)(F)F)Cl)F,AKCDDYGYIGPEKL-JQOQJDEVSA-N,8,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
73442840,Austedo,323.5,C19H27NO3,"InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1/i3D3,4D3",[2H]C([2H])([2H])OC1=C(C=C2[C@@H]3CC(=O)[C@H](CN3CCC2=C1)CC(C)C)OC([2H])([2H])[2H],MKJIEFSOBYUXJB-WEZHFFAMSA-N,9,2.9,NA,NA,9,NA,NA,1,1,NA,NA,NA,748,NA,NA,83,83,NA,3,11
73455027,Lysine amine,161.2,C6H15N3O2,"InChI=1S/C6H15N3O2/c7-4-2-1-3-5(8)6(10)11-9/h5H,1-4,7-9H2",C(CCN)CC(C(=O)ON)N,GLKLZLPABBUQND-UHFFFAOYSA-N,2,-1.4,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
73554183,"[(4E,6E,8R,9R,10E,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m1/s1",C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-DVKIRIBLSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
73554535,"(2R,6R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-Dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid",516.7,C30H44O7,"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,19+,21?,23+,28+,29-,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O,DYOKDAQBNHPJFD-PMVVSAHYSA-N,3,2.2,4,NA,NA,1,NA,1,NA,NA,283,NA,NA,71,NA,71,NA,NA,3,6
73602802,(123I)Iodobenzamide,243.03,C7H6INO,"InChI=1S/C7H6INO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)/i8-4",C1=CC=C(C(=C1)C(=O)N)[123I],YEOYYWCXWUDVCX-VYJFISKDSA-N,4,0.9,NA,NA,NA,6,3,2,11,1,NA,NA,NA,464,232,155,850,77,5,23
73652135,Stimulon,1990.1,C92H148O46,"InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,3",CC[C@H](C)[C@H](C[C@@H](CC(=O)O[C@@H](C[C@@H](CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(CC[C@@H]([C@@]([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)O)[C@@H](C)CC)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O,DRHZYJAUECRAJM-DWSYSWFDSA-N,7,-2.4,5,NA,NA,NA,NA,NA,NA,NA,336,NA,NA,NA,NA,NA,NA,NA,1,5
73657651,"5-Acetamido-6-[2-[5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid",1472.7,C70H125N3O29,"InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)",CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)OC3(CC(C(C(O3)C(C(CO)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O,CSXAHYACQIWDLT-UHFFFAOYSA-N,0,5.3,1,NA,NA,1,NA,5,1,NA,69,NA,NA,69,NA,346,69,NA,4,8
73746259,Hydroxyoctadecadienoic acid,296.4,C18H32O3,"InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h14-16,19H,2-13H2,1H3,(H,20,21)",CCCCCCCCCCCCCC=CC=C(C(=O)O)O,NOCWDMQAHCQAKS-UHFFFAOYSA-N,4,7.5,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
73754991,"2-[(1S,11S,13S,17S,27S,33S,35S,36S)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/t31-,32-,39-,40-,41-,42-,43+,44+,47?,48?/m0/s1",C=CC[N+]12CC[C@@]34[C@@H]1C[C@@H](C(=CCO)C2)C5=CN6[C@H]7C(=CN([C@@H]53)C8=CC=CC=C48)[C@H]9C[C@H]1[C@@]7(CC[N+]1(CC9=CCO)CC=C)C1=CC=CC=C16,MUQUYTSLDVKIOF-HIOLIMPUSA-N,6,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
73754993,[125I]AB-Meca,523.299,C18H20IN7O4,"InChI=1S/C18H20IN7O4/c1-21-17(29)14-12(27)13(28)18(30-14)26-7-25-11-15(23-6-24-16(11)26)22-5-8-2-3-10(20)9(19)4-8/h2-4,6-7,12-14,18,27-28H,5,20H2,1H3,(H,21,29)(H,22,23,24)/t12-,13+,14-,18+/m0/s1/i19-2",CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=CC(=C(C=C4)N)[125I])O)O,LOGOEBMHHXYBID-WBKNRDRNSA-N,5,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
73754995,[125I]Heat,419.3,C19H20INO2,"InChI=1S/C19H20INO2/c20-18-11-16(22)8-7-14(18)9-10-21-12-15-6-5-13-3-1-2-4-17(13)19(15)23/h1-4,7-8,11,15,21-22H,5-6,9-10,12H2/i20-2",C1CC2=CC=CC=C2C(=O)C1CNCCC3=C(C=C(C=C3)O)[125I],MIQRUWUVLIWVAW-STTHPYEQSA-N,5,4.4,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
73754996,4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile,397.23,C15H18IN3O2,"InChI=1S/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3/i16-2",CC(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)[125I])O,WGSPBWSPJOBKNT-RFLHHMENSA-N,5,2.5,NA,NA,1,1,NA,NA,NA,NA,NA,NA,66,66,NA,NA,NA,NA,2,2
73755000,[125I]Iodoaminopotentidine,601.5,C26H34IN7O2,"InChI=1S/C26H34IN7O2/c27-23-17-21(8-9-24(23)29)25(35)30-11-12-32-26(33-19-28)31-10-5-15-36-22-7-4-6-20(16-22)18-34-13-2-1-3-14-34/h4,6-9,16-17H,1-3,5,10-15,18,29H2,(H,30,35)(H2,31,32,33)/i27-2",C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC(=C(C=C3)N)[125I])NC#N,VJTYCMQYDRXNNY-ALRLDUCRSA-N,5,3.2,NA,NA,1,1,NA,1,NA,NA,NA,NA,91,91,NA,91,NA,NA,3,3
73755034,[11C] SB207145 (PET ligand),339.8,C16H21ClN2O4,"InChI=1S/C16H21ClN2O4/c1-19-4-2-10(3-5-19)9-23-16(20)11-8-12(17)13(18)15-14(11)21-6-7-22-15/h8,10H,2-7,9,18H2,1H3/i1-1",[11CH3]N1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl,FWDOTRBSNDBFMN-BJUDXGSMSA-N,5,2.2,3,1,NA,NA,NA,NA,NA,NA,263,88,NA,NA,NA,NA,NA,NA,2,4
73755038,[11C]Butylthio-TZTP,268.4,C12H19N3S2,"InChI=1S/C12H19N3S2/c1-3-4-8-16-12-11(13-17-14-12)10-6-5-7-15(2)9-10/h6H,3-5,7-9H2,1-2H3/i1-1",CN1CCC=C(C1)C2=NSN=C2SCCC[11CH3],SFXHHGRYNXLPKT-BJUDXGSMSA-N,5,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
73755040,[11C]Xanomeline,280.42,C14H23N3OS,"InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3/i2-1",CCCCCCOC1=NSN=C1C2=CCCN(C2)[11CH3],JOLJIIDDOBNFHW-JVVVGQRLSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
73755044,"[(1R,2R,3S,5S)-4-(6-Amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methyl phosphono hydrogen phosphate",483.33,C13H19N5O9P2S,"InChI=1S/C13H19N5O9P2S/c1-30-12-16-10(14)6-11(17-12)18(4-15-6)7-5-2-13(5,9(20)8(7)19)3-26-29(24,25)27-28(21,22)23/h4-5,7-9,19-20H,2-3H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7?,8+,9+,13+/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)C3[C@H]4C[C@]4([C@H]([C@H]3O)O)COP(=O)(O)OP(=O)(O)O)N,WJDVSMBTIILRAJ-OCUKCYLTSA-N,0,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
73755062,"(4Z,7S,8S,9E,11E,13Z,15E,17S,19Z)-7,8,17-Trihydroxydocosa-4,9,11,13,15,19-hexaenoic acid",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1",CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\[C@@H]([C@H](C/C=C\\CCC(=O)O)O)O)O,OIWTWACQMDFHJG-LDOXQWQISA-N,6,3.1,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,139,NA,NA,2,3
73755066,alpha-Conotoxin PnIA,1622.8,C65H95N19O22S4,"InChI=1S/C65H95N19O22S4/c1-29(2)18-37-63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42-27-110-108-26-41(72-49(89)23-66)59(100)80-43(60(101)78-39(24-85)57(98)76-37)28-109-107-25-40(51(69)92)79-54(95)34(19-32-11-13-33(86)14-12-32)74-56(97)36(22-50(90)91)75-61(102)44-8-5-15-82(44)64(105)38(21-48(68)88)77-55(96)35(20-47(67)87)73-53(94)31(4)70-52(93)30(3)71-58(42)99/h11-14,29-31,34-46,85-86H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,7",C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)CN)C(=O)N[C@H](C(=O)N1)C)CC(C)C)CO)C(=O)N)CC6=CC=C(C=C6)O)CC(=O)O)CC(=O)N)CC(=O)N,VUVGEYBNLLGGBG-MVPSLEAZSA-N,7,-9.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
73755067,L-alpha-Lysophosphatidylinositol,376.25,C11H21O12P,"InChI=1S/C11H21O12P/c1-4(12)21-2-5(13)3-22-24(19,20)23-11-9(17)7(15)6(14)8(16)10(11)18/h5-11,13-18H,2-3H2,1H3,(H,19,20)/t5-,6?,7-,8+,9+,10+,11?/m0/s1",CC(=O)OC[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O,FBDBXJJQMHPGMP-FNFFQOHASA-N,4,-5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
73755086,"(1,5,9-Trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl) acetate",348.5,C22H36O3,"InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3",CC1=CCCC(=CCC2(CCC(O2)(C(CC1)OC(=O)C)C)C(C)C)C,HVBACKJYWZTKCA-UHFFFAOYSA-N,4,4.7,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,169,NA,NA,2,3
73755088,Nvp-aam077,454.2,C17H17BrN3O5P,"InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17-/m0/s1",C[C@@H](C1=CC=C(C=C1)Br)N[C@H](C2=C3C(=CC=C2)NC(=O)C(=O)N3)P(=O)(O)O,XXZGNAZRWCBSBK-XYZCENFISA-N,6,-1.6,6,NA,1,1,NA,4,2,NA,440,NA,73,73,NA,293,147,NA,5,14
73755103,[11C]-DTBZ (PET ligand),332.5,C20H31NO3,"InChI=1S/C20H31NO3/c1-13(2)8-15-12-21-7-6-14-9-18(23-4)19(24-5)10-16(14)20(21,3)11-17(15)22/h9-10,13,15,17,22H,6-8,11-12H2,1-5H3/t15-,17-,20-/m0/s1/i4-1",CC(C)C[C@H]1CN2CCC3=CC(=C(C=C3[C@@]2(C[C@@H]1O)C)OC)O[11CH3],QJPLBORGTBURBF-VEFADGFBSA-N,5,3.4,1,NA,1,12,NA,2,3,1,80,NA,80,960,NA,160,240,80,6,20
73755106,"2-[(1R,4S,10S,13S,16S,34S)-34-Butan-2-yl-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide",919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1",CCC(C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)C(C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-JZTFPUPKSA-N,11,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,117,NA,NA,2,3
73755114,"3-[(4Z,10Z,14Z)-18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid",564.7,C34H36N4O4,"InChI=1S/C34H36N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13?,27-14?,28-15-,29-14-,30-15?,31-16?,32-16?",CC\\1=C(C2=CC3=C(C(=C(N3)/C=C\\4/C(=C(/C(=C/C5=C(C(=C(N5)/C=C1\\N2)C=C)C)/N4)C=C)C)C)CCC(=O)O)CCC(=O)O,YLWVQFBYKLFJMB-GKYDYYQYSA-N,0,5,1,NA,1,NA,NA,4,NA,NA,68,NA,68,NA,NA,273,NA,NA,3,6
73755160,"3,5-Dichloro-N-(2-chloro-5-methylphenyl)-2-hydroxybenzamide",330.6,C14H10Cl3NO2,"InChI=1S/C14H10Cl3NO2/c1-7-2-3-10(16)12(4-7)18-14(20)9-5-8(15)6-11(17)13(9)19/h2-6,19H,1H3,(H,18,20)",CC1=CC(=C(C=C1)Cl)NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O,UCOQCHLODZCXRH-UHFFFAOYSA-N,6,5.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
73755190,2-{[(4-Bromophenyl)methyl]sulfanyl}-N-[4-(butan-2-yl)phenyl]acetamide,392.4,C19H22BrNOS,"InChI=1S/C19H22BrNOS/c1-3-14(2)16-6-10-18(11-7-16)21-19(22)13-23-12-15-4-8-17(20)9-5-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,22)",CCC(C)C1=CC=C(C=C1)NC(=O)CSCC2=CC=C(C=C2)Br,QKUYZJOTWYRWNF-UHFFFAOYSA-N,6,5.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
73755210,Waixenicin A,460.6,C26H36O7,"InChI=1S/C26H36O7/c1-16-8-7-9-18(3)25-22(12-10-16)23(15-31-26(25)33-21(6)29)24(32-20(5)28)13-11-17(2)14-30-19(4)27/h8,11,15,22,24-26H,3,7,9-10,12-14H2,1-2,4-6H3/b16-8?,17-11+/t22-,24+,25+,26-/m1/s1",CC1=CCCC(=C)[C@H]2[C@H](CC1)C(=CO[C@@H]2OC(=O)C)[C@H](C/C=C(\\C)/COC(=O)C)OC(=O)C,DCZJIZRGTZFSQY-VWQHOESYSA-N,7,3.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,167,NA,NA,1,2
73755256,CID 73755256,443.5,C27H29N3O3,"InChI=1S/C27H29N3O3/c28-24-17-23(24)21-12-7-13-22(16-21)33-15-14-25(30-26(31)20-10-5-2-6-11-20)27(32)29-18-19-8-3-1-4-9-19/h1-13,16,23-25H,14-15,17-18,28H2,(H,29,32)(H,30,31)/t23-,24+,25+/m0/s1",C1[C@H]([C@@H]1N)C2=CC(=CC=C2)OCC[C@H](C(=O)NCC3=CC=CC=C3)NC(=O)C4=CC=CC=C4,DTPSXFMGMQOVTG-ISJGIBHGSA-N,6,3.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
73755546,Pseudoginsenoside F11,801,C42H72O14,"InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,39-,40-,41-,42+/m1/s1",CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C[C@@]4(C(CC(C5[C@]4(CCC5[C@@]6(CCC(O6)C(C)(C)O)C)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O,JBGYSAVRIDZNKA-JSCHQAEYSA-N,5,1.9,5,NA,NA,2,NA,4,NA,NA,389,NA,NA,156,NA,311,NA,NA,3,11
73755989,20(S)-Ginsenoside Rg3,785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,39-,40+,41+,42-/m0/s1",CC(=CCC[C@@](C)(C1CC[C@@]2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-GMTINJNOSA-N,5,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
73758129,"2-[3,5-Dihydroxy-2-[[(1S,4S,5R,9R,13S,17S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38-,39+,40-,41+,42-/m0/s1",CC1C(C(C(C(O1)OC2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=C[C@@]56[C@]4(CC([C@@]7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O,KYWSCMDFVARMPN-RKLKBPLSSA-N,6,2.5,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
73759730,"N-[[(4As,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]amino]benzamide",445.5,C26H27N3O4,"InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/t20?,23?,25-,26+/m0/s1",C=CCN1CC[C@]23C4C(=NNC(=O)C5=CC=CC=C5)CC[C@]2(C1CC6=C3C(=C(C=C6)O)O4)O,AKXCFAYOTIEFOH-NKWGRMOZSA-N,4,3.5,1,1,NA,NA,NA,NA,1,NA,79,79,NA,NA,NA,NA,79,NA,3,3
73759777,"(1R,9R)-15-Hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",726.8,C30H46O16S2,"InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16?,17?,18?,19?,20?,21?,23?,24?,25?,26?,28?,29-,30-/m1/s1",CC(C)CC(=O)OC1C(C(C(OC1OC2CC(C3CC[C@@]45CC(CCC4[C@@]3(C2)C)C(=C)C5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O,FYQXODZRNSCOTR-OMRGLTNJSA-N,0,1.2,1,1,NA,2,NA,2,1,NA,64,64,NA,127,NA,127,64,NA,5,7
73759784,"(1R,5S,13R)-1-Hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione",292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6?,7?,8?,9?,10?,13-,14-,15+/m1/s1",CC(=C)C1C2C3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-NTPDOPBDSA-N,6,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
73759789,SAN 15-754; Sandoz 15-754; alpha-Bromocryptine; alpha-Bromoergocryptine; alpha-Ergolactin,654.6,C32H40BrN5O5,"InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18?,23?,24?,25?,31-,32+/m1/s1",CC(C)CC1C(=O)N2CCCC2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)C4CN(C5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O,OZVBMTJYIDMWIL-HBMCXELDSA-N,4,3.8,NA,NA,1,2,NA,NA,2,NA,NA,NA,68,136,NA,NA,136,NA,3,5
73759795,"5-[(10R,13R,14S)-14-Hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19?,20?,21?,22?,24?,25?,26?,27?,28-,29+,30-/m0/s1",CC1C(C(C(C(O1)OC2CC[C@@]3(C4CC[C@@]5(C(CC[C@@]5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-LNFZXKJNSA-N,6,1.9,4,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,4
73759808,"Oxireno[9,10]cyclodeca[1,2-b]furan-9(1aH)-one, 2,3,6,7,7a,8,10a,10b-octahydro-1a,5-dimethyl-8-methylene-",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/t11?,12?,13?,15-/m1/s1",CC1=CCC[C@@]2(C(O2)C3C(CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-CDKPOMLUSA-N,9,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
73759809,A-23187;Antibiotic A-23187,523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15?,16?,17?,18?,22?,27?,29-/m0/s1",CC1CC[C@]2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-ZOEAMFGFSA-N,7,5.9,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
73774610,"3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-beta-D-Galactopyranosyl 3-Deoxy-3-[4-(3-Fluorophenyl)-1h-1,2,3-Triazol-1-Yl]-1-Thio-beta-D-Galactopyranoside",648.6,C28H30F2N6O8S,"InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1",C1=CC(=CC(=C1)F)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)F)O)CO)O,YGIDGBAHDZEYMT-MQFIMZJJSA-N,7,0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
73774630,"5-Amino-3,4-dimethyl-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridazine-6-carboxamide",444.5,C17H15F3N4O3S2,"InChI=1S/C17H15F3N4O3S2/c1-8-9(2)23-24-16-12(8)13(21)14(28-16)15(25)22-7-10-3-5-11(6-4-10)29(26,27)17(18,19)20/h3-6H,7,21H2,1-2H3,(H,22,25)",CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)N)C,UDSFKIFLJPECRN-UHFFFAOYSA-N,7,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
73818350,"[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate",828.8,C37H48O21,"InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O,KZLDMAIXPXOZCX-UHFFFAOYSA-N,2,-1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
73866844,18-Hydroxyeicosapentaenoic acid,318.4,C20H30O3,"InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h3-6,8,10,12,14,16,18-19,21H,2,7,9,11,13,15,17H2,1H3,(H,22,23)",CCC(CCCCCCC=CC=CC=CC=CC=CC(=O)O)O,IVVBLUGHDNNLFF-UHFFFAOYSA-N,2,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
73891137,"2-[2-(4-Chlorophenoxy)ethoxy]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine",318.76,C15H15ClN4O2,"InChI=1S/C15H15ClN4O2/c1-10-9-11(2)20-14(17-10)18-15(19-20)22-8-7-21-13-5-3-12(16)4-6-13/h3-6,9H,7-8H2,1-2H3",CC1=CC(=NC2=NC(=NN12)OCCOC3=CC=C(C=C3)Cl)C,XQFMOBKQELKMKF-UHFFFAOYSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
73896891,Cyclo[Abu-Sar-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-D-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46-,47+,49+,50+,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-LQJDIJJQSA-N,10,7.5,57,11,19,50,3,103,18,NA,2224,429,741,1951,117,4019,702,NA,7,261
73897149,Boc-Asn-Phe-Pro-aldehyde,460.5,C23H32N4O6,"InChI=1S/C23H32N4O6/c1-23(2,3)33-22(32)26-17(13-19(24)29)20(30)25-18(12-15-8-5-4-6-9-15)21(31)27-11-7-10-16(27)14-28/h4-6,8-9,14,16-18H,7,10-13H2,1-3H3,(H2,24,29)(H,25,30)(H,26,32)/t16-,17-,18-/m0/s1",CC(C)(C)OC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C=O,PRNODNHSQAVLBN-BZSNNMDCSA-N,1,0.7,1,NA,NA,NA,NA,2,NA,NA,96,NA,NA,NA,NA,191,NA,NA,2,3
73897257,"(18E)-12-[(E)-1-(4-Chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+",CCC1/C=C(/CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)/C(=C/C4CCC(C(C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-AMASXYNMSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
73946536,"(1R,3S,5E)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-8-hydroxy-8-methylnonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",444.7,C29H48O3,"InChI=1S/C29H48O3/c1-20(10-7-6-8-16-28(3,4)32)25-14-15-26-22(11-9-17-29(25,26)5)12-13-23-18-24(30)19-27(31)21(23)2/h12-13,20,24-27,30-32H,2,6-11,14-19H2,1,3-5H3/b22-12+,23-13+/t20-,24-,25-,26+,27+,29-/m1/s1",C[C@H](CCCCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](C[C@@H](C3=C)O)O)C,NXSMZYQLQNEMOK-DVNFIFBASA-N,1,6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
73951506,"1-[4-[4-[[(4S)-2-(2,4-Dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone",531.4,C26H28Cl2N4O4,"InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26?/m0/s1",CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl,XMAYWYJOQHXEEK-ZZHFZYNASA-N,12,4.3,12,5,NA,12,1,6,2,NA,545,227,NA,545,45,272,91,NA,6,38
73952271,"(1S,15S,16R,17R,18S,19E,21Z,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11-,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m0/s1",C[C@H]1/C=C/C=C\\CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-LAOSQEDYSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
73981748,"2,3,4',5-Tetrahydroxystilbene 2-o-D-glucoside",406.4,C20H22O9,"InChI=1S/C20H22O9/c21-9-15-16(25)17(26)18(27)20(28-15)29-19-11(7-13(23)8-14(19)24)4-1-10-2-5-12(22)6-3-10/h1-8,15-18,20-27H,9H2",C1=CC(=CC=C1C=CC2=C(C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O)O,JAYVHSBYKLLDJC-UHFFFAOYSA-N,3,1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
74030053,CID 74030053,816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)",CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C,KFUFLYSBMNNJTF-UHFFFAOYSA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
74083963,CID 74083963,1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33+,34-,35+,36+,37-,38-,39+,40+,41+,42+/m1/s1",C[C@@H]1C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-GGUWDUSBSA-N,10,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
74096943,"[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3",CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O,GKRBWXABVALDGQ-UHFFFAOYSA-N,3,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
74129501,"2-[6-(2-Amino-3-hydroxyoctadec-4-enoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",623.8,C30H57NO12,"InChI=1S/C30H57NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)19(31)18-40-29-27(39)25(37)28(22(17-33)42-29)43-30-26(38)24(36)23(35)21(16-32)41-30/h14-15,19-30,32-39H,2-13,16-18,31H2,1H3",CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)N)O,MQKSCOKUMZMISB-UHFFFAOYSA-N,3,1.5,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,NA,NA,2,2
74223726,CID 74223726,331.4,C19H17N5O,"InChI=1S/C19H17N5O/c1-11-8-14(25-19-16-9-23-24-17(16)6-7-20-19)4-5-15(11)18-12(2)21-10-22-13(18)3/h4-10H,1-3H3,(H,23,24)",CC1=C(C=CC(=C1)OC2=NC=CC3=C2C=NN3)C4=C(N=CN=C4C)C,IDIUJOHYYBNCPC-UHFFFAOYSA-N,8,3.4,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,182,NA,NA,91,NA,2,3
74325379,Flobetapir,360.4,C20H25FN2O3,"InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3",CNC1=CC=C(C=C1)C=CC2=CN=C(C=C2)OCCOCCOCCF,YNDIAUKFXKEXSV-UHFFFAOYSA-N,4,3.5,46,17,NA,NA,NA,13,NA,1,3439,1271,NA,NA,NA,972,NA,75,4,77
74343116,"[1-[Hydroxy-(2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate",1047.099,C47H85O19P3,"InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)",CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,CNWINRVXAYPOMW-UHFFFAOYSA-N,2,8.3,44,5,2,15,NA,23,3,NA,2319,264,105,791,NA,1212,158,NA,6,92
74369077,"5-[2-(4-Bromothiophen-2-yl)vinyl]benzene-1,3-diol",297.17,C12H9BrO2S,"InChI=1S/C12H9BrO2S/c13-9-5-12(16-7-9)2-1-8-3-10(14)6-11(15)4-8/h1-7,14-15H",C1=C(C=C(C=C1O)O)C=CC2=CC(=CS2)Br,SHAGNFQUDNLILB-UHFFFAOYSA-N,1,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
74405712,CID 74405712,416.5,C23H28O7,"InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3",COC1=CC(=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC,DTZKTJXOROSTPI-UHFFFAOYSA-N,1,2.9,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
74405857,"(1R,4S,5S,6S)-4-[[(2S)-2-Amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2$l^{6}",366.4,C12H18N2O7S2,"InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)",CSCCC(C(=O)NC1(CS(=O)(=O)C2C1C2C(=O)O)C(=O)O)N,VOYCNOJFAJAILW-UHFFFAOYSA-N,5,-4.4,1,NA,NA,1,NA,1,1,1,80,NA,NA,80,NA,80,80,80,5,5
74766007,"(2S)-2-Amino-5-[[(4S,5R)-4-hydroxy-5-methylimidazolidin-2-yl]amino]pentanal",216.28,C9H20N4O2,"InChI=1S/C9H20N4O2/c1-6-8(15)13-9(12-6)11-4-2-3-7(10)5-14/h5-9,11-13,15H,2-4,10H2,1H3/t6-,7+,8+,9?/m1/s1",C[C@@H]1[C@@H](NC(N1)NCCC[C@@H](C=O)N)O,BPOUMVURSZYIQA-ROVKLQMOSA-N,2,-1.8,6,6,3,3,NA,3,1,1,377,377,189,189,NA,189,63,63,7,23
74787536,"2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-Hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23-,24-,25+,26?,27?,28?,29?,30?,31-,32-,33?,34?,37+,38-,39-,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O,QMNWISYXSJWHRY-ZZLDRFQDSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
74787537,"(1R,4R,5S,6S)-4-[[(2S)-2-Amino-4-methylsulfanylbutanoyl]amino]-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid",366.4,C12H18N2O7S2,"InChI=1S/C12H18N2O7S2/c1-22-3-2-5(13)9(15)14-12(11(18)19)4-23(20,21)8-6(7(8)12)10(16)17/h5-8H,2-4,13H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t5-,6+,7+,8-,12+/m0/s1",CSCC[C@@H](C(=O)N[C@@]1(CS(=O)(=O)[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)N,VOYCNOJFAJAILW-OZFRBSTCSA-N,4,-4.4,1,NA,NA,1,NA,1,1,1,80,NA,NA,80,NA,80,80,80,5,5
74787553,"(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-Dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13?,18-14+,33-19?,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)C)OC,BUROJSBIWGDYCN-OZFXDLPUSA-N,6,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
74787565,"[(1S,3R,5S,6R,8S)-6-Hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12?,13-,14?,15?,16?,18?,19-,20-,21?,22+,23-/m0/s1",C[C@]12C[C@@]3([C@H]4C[C@]1(C4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O,YKRGDOXKVOZESV-NYDDMCLXSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
74787566,"[(1R,2S,6S)-2-(Hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate",512.5,C23H28O13,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13?,14-,15?,16?,17?,18?,19?,21?,22?,23+/m0/s1",COC1=C(C=CC(=C1)C(=O)OC2[C@H]3C=COC([C@H]3[C@@]4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O,AKNILCMFRRDTEY-KAPZOGEHSA-N,4,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
74787987,"7-[(3S,4R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18-,20-,21?,22+,23+,24+,25-,26-,27?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](C([C@@H](OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-BMFDSOMCSA-N,3,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
74787988,"Naringin, 97%",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16?,18+,20-,21+,22+,23-,24+,25?,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-ODOGPVEPSA-N,7,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
74891316,CID 74891316,884.8,C41H44N2O20,"InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)/t15-,20-,24-,25+,26-,31+,34-,37-,38+,39+,41-/m0/s1",C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OCC6=CC(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)[N+](=O)[O-])O,BOIXMGNMIWJAEW-LCTCPDETSA-N,1,1.7,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,251,NA,NA,NA,NA,1,3
74932838,"[4-Tert-butyl-2-[5-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium",836,C39H51N2O12S3,"InChI=1S/C39H50N2O12S3/c1-6-40(21-11-23-54(44,45)46)28-16-18-31-32(38(2,3)4)26-29(53-35(31)25-28)13-8-7-9-14-36-39(5,20-10-15-37(42)43)33-27-30(56(50,51)52)17-19-34(33)41(36)22-12-24-55(47,48)49/h7-9,13-14,16-19,25-27H,6,10-12,15,20-24H2,1-5H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1",CC[N+](=C1C=CC2=C(C=C(OC2=C1)C=CC=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)CCCC(=O)O)C(C)(C)C)CCCS(=O)(=O)O,NNVPTVBOZDYWJL-UHFFFAOYSA-O,0,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
74950937,Cerebrosides,812.3,C48H93NO8,"InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,41-43,45-48,50-51,53-55H,3-34,36,38-40H2,1-2H3,(H,49,52)",CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCCCCCCCCCCCC)O,POQRWMRXUOPCLD-UHFFFAOYSA-N,3,15.6,12,4,1,4,NA,13,NA,NA,757,252,63,252,NA,820,NA,NA,5,34
74960882,Egonol gentiobioside,650.6,C31H38O15,"InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3",COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCOC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O,NBGJGWFIDMDCAW-UHFFFAOYSA-N,5,0,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
74969379,Sarafotoxin S6b,2563.9,C110H159N27O34S5,InChI=1S/C110H159N27O34S5/c1-9-55(6)88(108(168)130-77(110(170)171)40-59-45-116-64-22-14-13-21-62(59)64)136-107(167)87(54(4)5)135-102(162)76(44-86(148)149)128-93(153)67(29-31-82(114)141)121-99(159)73(41-60-46-115-52-117-60)126-106(166)81-49-174-173-48-63(113)90(150)131-78(47-138)103(163)134-79-50-175-176-51-80(105(165)123-70(37-53(2)3)96(156)124-72(39-58-25-27-61(140)28-26-58)97(157)125-71(98(158)133-81)38-57-19-11-10-12-20-57)132-94(154)68(30-32-83(142)143)120-91(151)65(23-15-17-34-111)118-101(161)75(43-85(,CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CC3=CNC=N3)NC(=O)C4CSSCC(C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)O)CCSC)C(C)O)CC(=O)O)CCCCN)CCC(=O)O)CO)N,ZHRYDGYRZIWZPS-UHFFFAOYSA-N,4,-9.9,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
74977392,"Coumestan base + 2O, O-Hex",430.4,C21H18O10,"InChI=1S/C21H18O10/c22-7-14-16(24)17(25)18(26)21(31-14)28-9-2-4-11-13(6-9)30-20(27)15-10-3-1-8(23)5-12(10)29-19(11)15/h1-6,14,16-18,21-26H,7H2",C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O,JSKGNHCHUPJTOQ-UHFFFAOYSA-N,4,1,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,2,2
75001312,"1-[4-Benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide",653.8,C38H47N5O5,"InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)",CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=C6C(=C5)C=CO6,UBUFVRJUGFJQSI-UHFFFAOYSA-N,3,3.5,2,NA,NA,NA,NA,4,NA,NA,138,NA,NA,NA,NA,277,NA,NA,2,6
75070350,4-[[4-Oxo-2-thioxo-3-[3-(trifluoromethyl)benzyl]thiazolidin-5-ylidene]methyl]benzoic Acid,423.4,C19H12F3NO3S2,"InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)",C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S,DJTINRHPPGAPLD-UHFFFAOYSA-N,2,4.9,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
75109426,"2-(4,8-Dimethylnona-3,7-dienyl)-2,7-dimethylchromen-5-ol",326.5,C22H30O2,"InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3",CC1=CC(=C2C=CC(OC2=C1)(C)CCC=C(C)CCC=C(C)C)O,WQOSNKWCIQZRGH-UHFFFAOYSA-N,3,6.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
75124306,5-(4-Hydroxyphenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-oxopentanamide,380.4,C22H24N2O4,"InChI=1S/C22H24N2O4/c1-28-19-8-9-21-20(13-19)16(14-24-21)10-11-23-22(27)12-18(26)7-4-15-2-5-17(25)6-3-15/h2-3,5-6,8-9,13-14,24-25H,4,7,10-12H2,1H3,(H,23,27)",COC1=CC2=C(C=C1)NC=C2CCNC(=O)CC(=O)CCC3=CC=C(C=C3)O,BPMOENJVOOOATO-UHFFFAOYSA-N,3,3,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
75130910,Gomisin D,530.6,C28H34O10,"InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3",CC1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5C(C1(C)O)OC(=O)C(C(CO4)C)(C)O)OC)OC)OC)OCO3,VLLFEMVDMFTBHG-UHFFFAOYSA-N,3,3.5,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
75144772,"2-Hydroxy-4-oxo-2-[2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butanoic acid",728.6,C32H40O19,"InChI=1S/C32H40O19/c33-11-19-23(37)25(39)27(41)29(50-19)48-17-5-1-15(2-6-17)13-46-21(35)9-32(45,31(43)44)10-22(36)47-14-16-3-7-18(8-4-16)49-30-28(42)26(40)24(38)20(12-34)51-30/h1-8,19-20,23-30,33-34,37-42,45H,9-14H2,(H,43,44)",C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)O)O)OC4C(C(C(C(O4)CO)O)O)O,PMVCHAWVCIWVLP-UHFFFAOYSA-N,3,-2.7,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,1,1
75146533,"[3-[[3-[2,3-Di(octadeca-9,12-dienoyloxy)propoxy-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] octadeca-9,12-dienoate",1449.9,C81H142O17P2,"InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)",CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)O)OC(=O)CCCCCCCC=CCC=CCCCCC,LSHJMDWWJIYXEM-UHFFFAOYSA-N,0,24,53,11,7,51,NA,100,2,NA,2483,515,328,2389,NA,4685,94,NA,6,224
75149161,3-[4-Hydroxy-2-methoxy-5-(3-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3",CC(C1=C(C=C(C(=C1)C=CC(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C,SWPKMTGYQGHLJS-UHFFFAOYSA-N,3,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
75162135,"[1-(1-Acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 3-methylpent-2-enoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3",CCC(=CC(=O)OC1CC(C2C(C1=C)CC(=O)C2C(C)OC(=O)C)C(C)C)C,CFUPNMDNSQIWBB-UHFFFAOYSA-N,3,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
75201901,Chembl4277264,356.4,C21H16N4O2,"InChI=1S/C21H16N4O2/c1-13-11-15(27-21-17-6-10-26-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-25(19)20/h3-12H,1-2H3",CC1=C(C=CC(=C1)OC2=NC=CC3=C2C=CO3)C4=C(N=CC5=NC=CN54)C,HWAIAGZSWHOLLK-UHFFFAOYSA-N,6,4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
75227402,"Lanosta-7,9(11),24-trien-26-oic acid,3-oxo-",452.7,C30H44O3,"InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)",CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C,AQUHIKXTCOSRFY-UHFFFAOYSA-N,4,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
75242679,"[3,4,5-Trihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]oxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate",682.6,C31H38O17,"InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)46-28-24(37)20(12-32)47-31(28,14-33)48-30-26(39)25(38)23(36)21(45-30)13-44-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3",COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O,BBUQNXDJRVCZTI-UHFFFAOYSA-N,3,-0.5,2,1,NA,NA,NA,NA,NA,NA,169,85,NA,NA,NA,NA,NA,NA,2,3
75251601,"8a-[3-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",1239.3,C57H90O29,"InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)",CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O,MMBAMPXMNQQFQO-UHFFFAOYSA-N,2,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
75275581,H-DL-Trp-DL-Arg-DL-Trp-DL-Trp-DL-Trp-DL-Trp-NH2,1104.3,C61H65N15O6,"InChI=1S/C61H65N15O6/c62-44(24-34-29-67-45-17-6-1-12-39(34)45)56(78)72-50(22-11-23-66-61(64)65)57(79)74-53(27-37-32-70-48-20-9-4-15-42(37)48)59(81)76-54(28-38-33-71-49-21-10-5-16-43(38)49)60(82)75-52(26-36-31-69-47-19-8-3-14-41(36)47)58(80)73-51(55(63)77)25-35-30-68-46-18-7-2-13-40(35)46/h1-10,12-21,29-33,44,50-54,67-71H,11,22-28,62H2,(H2,63,77)(H,72,78)(H,73,80)(H,74,79)(H,75,82)(H,76,81)(H4,64,65,66)",C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CC5=CNC6=CC=CC=C65)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)NC(CC9=CNC1=CC=CC=C19)C(=O)N)N,IRJDOVLLPORVJP-UHFFFAOYSA-N,1,4.7,4,NA,NA,1,NA,2,NA,NA,300,NA,NA,75,NA,150,NA,NA,3,7
75296842,"(6E)-2,5-Dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2",C1=CC(=CC=C1C=CC(=C2C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O,IAVUBSCVWHLRGE-UHFFFAOYSA-N,3,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
75464811,"6-[[(3S,4S,6Ar,6bR,8R,8aR,9R,10R,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid",1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27?,28?,29?,30?,31-,32+,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43+,44+,47?,48?,49?,51+,52-,53-,54+,55+/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-JVVFDPJCSA-N,6,0.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,2,2
75528891,1-O-Acetylbritannilactone,308.4,C17H24O5,"InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1",CC1=C([C@H]([C@H]2[C@@H](C1)OC(=O)C2=C)O)[C@@H](C)CCCOC(=O)C,QKUFZFLZBUSEHN-CZLJMHDISA-N,7,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
75641285,"L-Alaninamide,N-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-(2-naphthalenyl)-L-alanyl-N-(2-aminoethyl)-",499.6,C26H37N5O5,"InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)",CC(C)CC(CC(=O)NO)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN,AWNBSWDIOCXWJW-UHFFFAOYSA-N,4,1.3,7,NA,NA,NA,NA,1,NA,NA,531,NA,NA,NA,NA,76,NA,NA,2,8
76070959,Mitochonic acid 5,329.3,C18H13F2NO3,"InChI=1S/C18H13F2NO3/c19-10-5-6-12(15(20)7-10)17(22)8-13(18(23)24)14-9-21-16-4-2-1-3-11(14)16/h1-7,9,13,21H,8H2,(H,23,24)",C1=CC=C2C(=C1)C(=CN2)C(CC(=O)C3=C(C=C(C=C3)F)F)C(=O)O,BOKQALWNGNLTOC-UHFFFAOYSA-N,4,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
76178760,"Ethyl 2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyacetate",218.16,C8H10O7,"InChI=1S/C8H10O7/c1-2-14-7(12)5(11)6-3(9)4(10)8(13)15-6/h5-6,9-11H,2H2,1H3",CCOC(=O)C(C1C(=C(C(=O)O1)O)O)O,OXFYSKSQJRMLKU-UHFFFAOYSA-N,2,-0.3,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
76181739,Dihydroxyeicosatrienoic acid,338.5,C20H34O4,"InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)19(22)20(23)24/h14-17,21-22H,2-13H2,1H3,(H,23,24)",CCCCCCCCCCCCCC=CC=CC(=C(C(=O)O)O)O,AVUQWNIWFSWLIY-UHFFFAOYSA-N,2,8.1,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
76286467,Shiga-X22,670.7,C33H45F3N2O9,"InChI=1S/C33H45F3N2O9/c1-38(2)28-6-3-27(4-7-28)5-10-32-37-30-9-8-29(25-31(30)47-32)46-24-23-44-20-19-42-16-15-40-12-11-39-13-14-41-17-18-43-21-22-45-26-33(34,35)36/h3-10,25H,11-24,26H2,1-2H3/b10-5+",CN(C)C1=CC=C(C=C1)/C=C/C2=NC3=C(O2)C=C(C=C3)OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F,OETXVWLVVLZBSJ-BJMVGYQFSA-N,2,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76310958,"(1-Methylpiperidin-4-yl)methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate",340.8,C16H21ClN2O4,"InChI=1S/C16H21ClN2O4/c1-19-4-2-10(3-5-19)9-23-16(20)11-8-12(17)13(18)15-14(11)21-6-7-22-15/h8,10H,2-7,9,18H2,1H3",CN1CCC(CC1)COC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl,FWDOTRBSNDBFMN-UHFFFAOYSA-N,7,2.2,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
76311998,"2-(3,4,5-Trihydroxyphenyl)-3-(D-galactopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium",465.4,C21H21O12,"InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21?/m1/s1",C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O,XENHPQQLDPAYIJ-UNVSAEOCSA-O,0,NULL,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
76312358,Sidol,406.5,C23H34O6,"InChI=1S/C23H34O6/c1-13-10-22-11-16(13)5-6-17(22)21(4)8-7-20(29-15(3)25)23(27,12-28-14(2)24)18(21)9-19(22)26/h16-20,26-27H,1,5-12H2,2-4H3/t16-,17+,18+,19+,20-,21+,22+,23+/m1/s1",CC(=O)OC[C@]1([C@@H](CC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)C)OC(=O)C)O,FNEXYKFLYBHKOC-JHMJXZSVSA-N,3,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
76313567,"[4-[Bis(1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone",434.4,C23H22N4O5,"InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2",C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6,CLSNATLUIXZPMV-UHFFFAOYSA-N,7,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
76313965,Pulmonarin B,451.2,C17H27Br2N2O2,"InChI=1S/C17H26Br2N2O2/c1-21(2,3)9-7-5-6-8-20-16(22)12-13-10-14(18)17(23-4)15(19)11-13/h10-11H,5-9,12H2,1-4H3/p+1",C[N+](C)(C)CCCCCNC(=O)CC1=CC(=C(C(=C1)Br)OC)Br,ZFCFWTKTJYTCIV-UHFFFAOYSA-O,3,3.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
76318337,N-[[5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindol-2-yl]methyl]prop-2-yn-1-amine,429.6,C28H35N3O,"InChI=1S/C28H35N3O/c1-3-15-29-21-26-19-25-20-27(11-12-28(25)30(26)2)32-18-7-10-23-13-16-31(17-14-23)22-24-8-5-4-6-9-24/h1,4-6,8-9,11-12,19-20,23,29H,7,10,13-18,21-22H2,2H3",CN1C2=C(C=C(C=C2)OCCCC3CCN(CC3)CC4=CC=CC=C4)C=C1CNCC#C,CTGSLKYRZVBABZ-UHFFFAOYSA-N,5,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76319594,"(2R,6R)-1,3-Dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene",204.35,C15H24,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11?,12-,13?,14+,15?/m1/s1",CC1=CC[C@@H]2C3[C@H]1C2(CCC3C(C)C)C,VLXDPFLIRFYIME-MFEYBKIZSA-N,5,4.5,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
76324338,"2-[(4R,5S,6S,7R,9R,10R,11E,13E,16S)-6-[(2S,3R,4R,5S,6R)-5-[(2R,4S,5R,6R)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25+,26+,27-,28-,29+,30+,31-,32+,34+,35-,36-,37-,38-,39+,40+,41-,42+,43+/m1/s1",C[C@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C,ACTOXUHEUCPTEW-IMDCDJEBSA-N,9,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
76328936,CID 76328936,449.8,C17H20ClF4N7O,"InChI=1S/C17H20ClF4N7O/c1-23-15-10(17(20,21)22)4-24-16(27-15)26-12-5-25-29(14(12)18)13-2-3-28(6-11(13)19)9-7-30-8-9/h4-5,9,11,13H,2-3,6-8H2,1H3,(H2,23,24,26,27)/t11-,13-/m0/s1",CNC1=NC(=NC=C1C(F)(F)F)NC2=C(N(N=C2)[C@H]3CCN(C[C@@H]3F)C4COC4)Cl,PUXPEQJKNAWNQA-AAEUAGOBSA-N,7,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
76330464,Foliol,322.4,C19H30O4,"InChI=1S/C19H30O4/c1-11-8-18-9-12(11)3-4-13(18)17(2)6-5-15(21)19(23,10-20)14(17)7-16(18)22/h12-16,20-23H,1,3-10H2,2H3/t12-,13+,14+,15-,16+,17+,18+,19+/m1/s1",C[C@@]12CC[C@H]([C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(CO)O)O,SZPJIRVHWFKRLW-HKQJUHHRSA-N,3,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
76331805,11-O-Protocatechuoylbergenin,464.4,C21H20O12,"InChI=1S/C21H20O12/c1-30-17-11(24)5-8-13(15(17)26)18-19(33-21(8)29)16(27)14(25)12(32-18)6-31-20(28)7-2-3-9(22)10(23)4-7/h2-5,12,14,16,18-19,22-27H,6H2,1H3/t12-,14-,16+,18+,19-/m1/s1",COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C=C4)O)O)O)O)OC2=O)O,MFNRPVDJVZFOAE-IONYDWJHSA-N,4,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76419979,H-DL-His-DL-Cys-DL-Leu-Gly-DL-Lys-DL-Trp-DL-Leu-Gly-DL-His-DL-Pro-DL-Asp-DL-Lys-DL-Phe-OH,1537.8,C72H104N20O16S,"InChI=1S/C72H104N20O16S/c1-40(2)25-51(63(98)80-36-60(94)84-55(30-45-34-77-39-82-45)71(106)92-24-14-21-58(92)70(105)89-54(31-61(95)96)68(103)85-50(20-11-13-23-74)66(101)90-56(72(107)108)27-42-15-6-5-7-16-42)86-67(102)53(28-43-32-78-48-18-9-8-17-46(43)48)88-65(100)49(19-10-12-22-73)83-59(93)35-79-64(99)52(26-41(3)4)87-69(104)57(37-109)91-62(97)47(75)29-44-33-76-38-81-44/h5-9,15-18,32-34,38-41,47,49-58,78,109H,10-14,19-31,35-37,73-75H2,1-4H3,(H,76,81)(H,77,82)(H,79,99)(H,80,98)(H,83,93)(H,84,94)(H,85,103)(H,86",CC(C)CC(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CC6=CN=CN6)N,VTBYVGRYDXYLHZ-UHFFFAOYSA-N,4,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
76460640,[4-Tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-ethyl-(3-sulfopropyl)azanium,810,C37H49N2O12S3,"InChI=1S/C37H48N2O12S3/c1-6-38(19-9-21-52(42,43)44)26-14-16-29-30(36(2,3)4)24-27(51-33(29)23-26)11-7-12-34-37(5,18-8-13-35(40)41)31-25-28(54(48,49)50)15-17-32(31)39(34)20-10-22-53(45,46)47/h7,11-12,14-17,23-25H,6,8-10,13,18-22H2,1-5H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1",CC[N+](=C1C=CC2=C(C=C(OC2=C1)C=CC=C3C(C4=C(N3CCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)CCCC(=O)O)C(C)(C)C)CCCS(=O)(=O)O,VQKCHRPCNVKMJE-UHFFFAOYSA-O,0,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
76470654,"N-[2-(4-Hydroxy-phenyl)-ethyl]-2-(2,5-dimethoxy-phenyl)-3-(3-methoxy-4-hydroxy-phenyl)-acrylamide",449.5,C26H27NO6,"InChI=1S/C26H27NO6/c1-31-20-9-11-24(32-2)21(16-20)22(14-18-6-10-23(29)25(15-18)33-3)26(30)27-13-12-17-4-7-19(28)8-5-17/h4-11,14-16,28-29H,12-13H2,1-3H3,(H,27,30)",COC1=CC(=C(C=C1)OC)C(=CC2=CC(=C(C=C2)O)OC)C(=O)NCCC3=CC=C(C=C3)O,ZZTHOXZXWINLQI-UHFFFAOYSA-N,2,4.4,NA,NA,NA,4,NA,1,NA,NA,NA,NA,NA,350,NA,88,NA,NA,2,5
76537133,"6-(3,12-Dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)",CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(C4(C)C)O)C)O)C)C,BTYTWXWAFWKSTA-UHFFFAOYSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76849261,"4-[3-(4-Bromophenyl)-5-(6-methyl-2-oxo-4-phenyl-3H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid",558.4,C29H24BrN3O4,"InChI=1S/C29H24BrN3O4/c1-17-7-12-22-21(15-17)27(19-5-3-2-4-6-19)28(29(37)31-22)23-16-24(18-8-10-20(30)11-9-18)33(32-23)25(34)13-14-26(35)36/h2-12,15,24,28H,13-14,16H2,1H3,(H,35,36)",CC1=CC2=C(C(C(=O)N=C2C=C1)C3=NN(C(C3)C4=CC=C(C=C4)Br)C(=O)CCC(=O)O)C5=CC=CC=C5,ACUGSRUCGXYFTL-UHFFFAOYSA-N,6,3.4,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,191,NA,96,NA,NA,2,3
76850220,"[(2E)-3-Ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] acetate",277.34,C14H15NO3S,"InChI=1S/C14H15NO3S/c1-4-15-12-8-11(18-10(3)17)5-6-13(12)19-14(15)7-9(2)16/h5-8H,4H2,1-3H3/b14-7+",CCN\\1C2=C(C=CC(=C2)OC(=O)C)S/C1=C/C(=O)C,RLEOCVDWLAYGRX-VGOFMYFVSA-N,2,2.3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
76955651,CID 76955651,397.4,C18H18F3N3O2S,"InChI=1S/C18H18F3N3O2S/c1-9-4-15(26-24-9)14-6-12-16(7-19)27-17(22)23-18(12,8-25-14)11-3-2-10(20)5-13(11)21/h2-5,12,14,16H,6-8H2,1H3,(H2,22,23)/t12-,14+,16+,18+/m0/s1",CC1=NOC(=C1)[C@H]2C[C@H]3[C@H](SC(=N[C@]3(CO2)C4=C(C=C(C=C4)F)F)N)CF,JIAYOIBUKDISBO-IYPIGGPWSA-N,6,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
76955701,Deuterium-substituted L-DOPA,200.21,C9H11NO4,"InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/i3D2,6D",[2H][C@@](C(=O)O)(C([2H])([2H])C1=CC(=C(C=C1)O)O)N,WTDRDQBEARUVNC-QZRTVAIESA-N,3,-2.7,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,191,NA,NA,96,NA,2,3
76956326,Azan f-18,282.35,C17H18FN3,"InChI=1S/C17H18FN3/c1-21-13-5-6-16(21)14(8-13)11-7-12(10-19-9-11)15-3-2-4-17(18)20-15/h2-4,7,9-10,13-14,16H,5-6,8H2,1H3/t13-,14+,16+/m0/s1/i18-1",CN1[C@H]2CC[C@@H]1[C@H](C2)C3=CN=CC(=C3)C4=NC(=CC=C4)[18F],JGOKWXDQJRLPLM-LJCRIJTBSA-N,2,2.7,1,NA,NA,1,NA,NA,NA,1,100,NA,NA,100,NA,NA,NA,100,3,3
76957235,"beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)",437.5,C12H23NO10S3,"InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25-/m1/s1",C[S@@](=O)CCCC/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,GMMLNKINDDUDCF-JRWRFYLSSA-N,5,-2.1,5,NA,NA,5,NA,11,NA,NA,337,NA,NA,337,NA,741,NA,NA,3,21
76961750,Unii-igx59W7JD8,614.6,C28H39O11PS,"InChI=1S/C28H39O11PS/c1-27(2,3)25(29)35-19-37-40(31,38-20-36-26(30)28(4,5)6)24(41(32,33)34)17-11-13-21-12-10-16-23(18-21)39-22-14-8-7-9-15-22/h7-10,12,14-16,18,24H,11,13,17,19-20H2,1-6H3,(H,32,33,34)/t24-/m1/s1",CC(C)(C)C(=O)OCOP(=O)([C@@H](CCCC1=CC(=CC=C1)OC2=CC=CC=C2)S(=O)(=O)O)OCOC(=O)C(C)(C)C,PMGZJNCIQHGNLT-XMMPIXPASA-N,4,5.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
76964229,"Cetamolol, (R)-",310.39,C16H26N2O4,"InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)/t12-/m1/s1",CC(C)(C)NC[C@H](COC1=CC=CC=C1OCC(=O)NC)O,UWCBNAVPISMFJZ-GFCCVEGCSA-N,4,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
76966617,Ceramide 9,1030.7,C66H127NO6,"InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-17-/t62-,63+,66-/m0/s1",CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)O,GCDXVKZXCQGDHC-BLCQCPAESA-N,4,25.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
76967808,"N-[(1S)-1-[(E)-[(Cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide",474.6,C26H30N6O3,"InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1",CC(C)(C)[C@@H](NC(=O)CC1=CC(=C(C=C1)OC)OC)/N=C(/NC#N)\\NC2=CC=CC3=C2C=CC=N3,PUHSRMSFDASMAE-DEOSSOPVSA-N,5,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
76969982,Epicatechin-3'-glucuronide,466.4,C21H22O12,"InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15+,16+,17-,18-,19+,21-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O,BUONZQIZWIITTB-CVPXIJHMSA-N,5,-1.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
76971721,Olesoxime,399.7,C27H45NO,"InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=NO)CC[C@]34C)C,QNTASHOAVRSLMD-GYKMGIIDSA-N,8,8.8,2,NA,4,4,NA,16,1,NA,152,NA,304,304,NA,1218,76,NA,5,27
76973979,"1-[(1R,2R,3S,4S)-3-Hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea",366.5,C18H26N2O4S,"InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)/t13-,14+,15+,18+/m0/s1",CC1=CC=C(C=C1)S(=O)(=O)NC(=O)N[C@@H]2[C@@H]3CC[C@]([C@@H]2O)(C3(C)C)C,RMTYNAPTNBJHQI-LUXYFRNMSA-N,4,3.2,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
77014306,N-[4-(2-Hydrazinylethyl)phenyl]-4-phenylbutanamide dihydrochloride salt (12d),297.4,C18H23N3O,"InChI=1S/C18H23N3O/c19-20-14-13-16-9-11-17(12-10-16)21-18(22)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,13-14,19H2,(H,21,22)",C1=CC=C(C=C1)CCCC(=O)NC2=CC=C(C=C2)CCNN,NTJQPAASNHXPGP-UHFFFAOYSA-N,4,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
77137103,But-2-enedioic acid bis-(2-carboxy-5-trifluoromethyl-phenyl) ester,492.3,C20H10F6O8,"InChI=1S/C20H10F6O8/c21-19(22,23)9-1-3-11(17(29)30)13(7-9)33-15(27)5-6-16(28)34-14-8-10(20(24,25)26)2-4-12(14)18(31)32/h1-8H,(H,29,30)(H,31,32)",C1=CC(=C(C=C1C(F)(F)F)OC(=O)C=CC(=O)OC2=C(C=CC(=C2)C(F)(F)F)C(=O)O)C(=O)O,NLDHDGMUDOBRRD-UHFFFAOYSA-N,1,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
77142662,Ianthellamide A,490.17,C13H18Br2N2O6S,"InChI=1S/C13H18Br2N2O6S/c1-8(18)17-3-2-4-22-12(7-16)9-5-10(14)13(11(15)6-9)23-24(19,20)21/h5-6,12H,2-4,7,16H2,1H3,(H,17,18)(H,19,20,21)",CC(=O)NCCCOC(CN)C1=CC(=C(C(=C1)Br)OS(=O)(=O)O)Br,LUKTVGRPGJKVIG-UHFFFAOYSA-N,1,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
77147228,"[3-Nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate",884.8,C41H44N2O20,"InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)",CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OCC6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-])O,BOIXMGNMIWJAEW-UHFFFAOYSA-N,1,1.7,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,251,NA,NA,NA,NA,1,3
77269978,2-Amino-5-(2-amino-5-hydro-5-methyl-4-imidazolon-1-yl)-pentanoic acid,228.25,C9H16N4O3,"InChI=1S/C9H16N4O3/c1-5-7(14)12-9(11)13(5)4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,14)",CC1C(=O)N=C(N1CCCC(C(=O)O)N)N,IZQCCWBAXNYULX-UHFFFAOYSA-N,1,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
77282689,Bullatine G,357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13?,15-,16-,17+,18?,19-,20+,21+,22?/m1/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-VCKPGWDBSA-N,4,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
77534788,"Methyl 2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate",343.29,C17H13NO7,"InChI=1S/C17H13NO7/c1-9-7-13(25-16(9)21)24-8-12(17(22)23-2)18-14(19)10-5-3-4-6-11(10)15(18)20/h3-8,13H,1-2H3",CC1=CC(OC1=O)OC=C(C(=O)OC)N2C(=O)C3=CC=CC=C3C2=O,UBVNIMAEIBGUEL-UHFFFAOYSA-N,2,1.6,NA,2,NA,1,NA,NA,NA,NA,NA,154,NA,77,NA,NA,NA,NA,2,3
77844601,"N-(3,4-Dichlorophenyl)-1H-indazole-5-carboxamide",306.1,C14H9Cl2N3O,"InChI=1S/C14H9Cl2N3O/c15-11-3-2-10(6-12(11)16)18-14(20)8-1-4-13-9(5-8)7-17-19-13/h1-7H,(H,17,19)(H,18,20)",C1=CC2=C(C=C1C(=O)NC3=CC(=C(C=C3)Cl)Cl)C=NN2,IQCPUPDYBUPHRL-UHFFFAOYSA-N,7,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
77844718,N-(3-Chloro-4-fluorophenyl)-1-methylindazole-5-carboxamide,303.72,C15H11ClFN3O,"InChI=1S/C15H11ClFN3O/c1-20-14-5-2-9(6-10(14)8-18-20)15(21)19-11-3-4-13(17)12(16)7-11/h2-8H,1H3,(H,19,21)",CN1C2=C(C=C(C=C2)C(=O)NC3=CC(=C(C=C3)F)Cl)C=N1,ISZVIYGCASWHFG-UHFFFAOYSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
77844719,N-(3-Chloro-4-fluorophenyl)-2-methylindazole-5-carboxamide,303.72,C15H11ClFN3O,"InChI=1S/C15H11ClFN3O/c1-20-8-10-6-9(2-5-14(10)19-20)15(21)18-11-3-4-13(17)12(16)7-11/h2-8H,1H3,(H,18,21)",CN1C=C2C=C(C=CC2=N1)C(=O)NC3=CC(=C(C=C3)F)Cl,BAPSXXUHQQELCY-UHFFFAOYSA-N,6,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
77906396,"[(2R,3R,4R,5R,6R,7S,8S,10R,13S,16S,17R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25-,26+,27-,28-,30+,31-,32?,33+/m1/s1",CC(=O)O[C@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@@H]([C@@H]1O)OC)O)C56[C@H](CC[C@@]7([C@H]5[C@H](C2[C@H]6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-NLZQSBDBSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
77906398,"(6R)-6-[(2S)-2-[[(4Ar,12aS,14aR)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,34+,35+,38?,39?,40?,41?,42?/m1/s1",CC1([C@@H]2CCC3([C@@H](C2(CCC1O[C@@H]4C(C(C(C(O4)C(=O)O)O)O)O[C@H]5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7([C@@H]6CC(CC7)(C)C(=O)O)C)C)C)C,LPLVUJXQOOQHMX-OEWPUOCGSA-N,0,3.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
77911614,Kyp 2047;kyp2047,339.4,C20H25N3O2,"InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,17-18H,4-6,9-14H2",C1CC(N(C1)C(=O)C2CCCN2C(=O)CCCC3=CC=CC=C3)C#N,SPXFAUXQZWJGCJ-UHFFFAOYSA-N,3,2.3,1,NA,NA,9,NA,10,NA,1,81,NA,NA,725,NA,806,NA,81,4,21
78071341,Deacetyl ganoderic acid F,528.6,C30H40O8,"InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19,25,36H,8-13H2,1-7H3,(H,37,38)",CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)O)C)C,MNXGGTWKTCLFDT-UHFFFAOYSA-N,1,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
78072821,"8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(4-chlorophenyl)-8-(2-fluoroethyl)-, methyl ester, (1R,2S,3S,5S)-",325.8,C17H21ClFNO2,"InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3",COC(=O)C1C2CCC(N2CCF)CC1C3=CC=C(C=C3)Cl,YYXOKPOCUHEGJE-UHFFFAOYSA-N,2,3.6,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
78099821,Carbacyclic phosphatidic acid,416.5,C22H41O5P,"InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)",CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(=O)(C1)O,PUPWWTUVIZOPTB-UHFFFAOYSA-N,4,6.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,1,2
78121525,3-Hydroxy-n-propargyl-1-aminoindan,187.24,C12H13NO,"InChI=1S/C12H13NO/c1-2-7-13-11-8-12(14)10-6-4-3-5-9(10)11/h1,3-6,11-14H,7-8H2",C#CCNC1CC(C2=CC=CC=C12)O,NMAOXAKDLRBCFC-UHFFFAOYSA-N,2,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
78209992,"(R)-4-((3-Chloro-2-fluorophenyl)amino)-7-methoxyquinazolin-6-yl 2,4-dimethylpiperazine-1-carboxylate",459.9,C22H23ClFN5O3,"InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1",C[C@@H]1CN(CCN1C(=O)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC)C,MXDSJQHFFDGFDK-CYBMUJFWSA-N,10,4.1,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,NA,NA,NA,2,2
78210254,"N-(3-((4Ar,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl)-4-fluorophenyl)-5-methoxypyrazine-2-carboxamide",498.5,C22H20F2N8O2S,"InChI=1S/C22H20F2N8O2S/c1-34-18-8-26-17(7-27-18)19(33)30-14-2-3-16(24)15(4-14)22-11-32(21-28-5-13(23)6-29-21)9-12(22)10-35-20(25)31-22/h2-8,12H,9-11H2,1H3,(H2,25,31)(H,30,33)/t12-,22-/m0/s1",COC1=NC=C(N=C1)C(=O)NC2=CC(=C(C=C2)F)[C@]34CN(C[C@H]3CSC(=N4)N)C5=NC=C(C=N5)F,VQSRKMNBWMHJKY-YTEVENLXSA-N,6,1.3,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
78243717,"(E)-1-(2-Hydroxyphenyl)-3-((1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one",321.4,C19H19N3O2,"InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1",C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O,INAICWLVUAKEPB-QSTFCLMHSA-N,8,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
78302078,N-[(5-Hydroxy-2-pyridinyl)methyl]adenosine,374.35,C16H18N6O5,"InChI=1S/C16H18N6O5/c23-5-10-12(25)13(26)16(27-10)22-7-21-11-14(19-6-20-15(11)22)18-3-8-1-2-9(24)4-17-8/h1-2,4,6-7,10,12-13,16,23-26H,3,5H2,(H,18,19,20)",C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O,IRZNDKKKFMEHTG-UHFFFAOYSA-N,4,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
78318119,Rezafungin,1226.4,C63H85N8O17,"InChI=1S/C63H84N8O17/c1-8-9-10-28-87-45-25-21-40(22-26-45)38-13-11-37(12-14-38)39-15-17-42(18-16-39)56(80)64-46-31-48(76)61(88-29-27-71(5,6)7)68-60(84)52-53(77)34(2)32-70(52)63(86)50(36(4)73)66-59(83)51(55(79)54(78)41-19-23-43(74)24-20-41)67-58(82)47-30-44(75)33-69(47)62(85)49(35(3)72)65-57(46)81/h11-26,34-36,44,46-55,61,72-73,75-79H,8-10,27-33H2,1-7H3,(H5-,64,65,66,67,68,74,80,81,82,83,84)/p+1/t34-,35+,36+,44+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,61+/m0/s1",CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)OCC[N+](C)(C)C)O,LNFCWEXGZIEGJW-TXSVMFMRSA-O,6,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
78319077,(R)-4-(2-Hydroxy-5-methylphenyl)-5-methylhexanoic acid,236.31,C14H20O3,"InChI=1S/C14H20O3/c1-9(2)11(5-7-14(16)17)12-8-10(3)4-6-13(12)15/h4,6,8-9,11,15H,5,7H2,1-3H3,(H,16,17)/t11-/m1/s1",CC1=CC(=C(C=C1)O)[C@H](CCC(=O)O)C(C)C,OTFJKFQXIKLEDB-LLVKDONJSA-N,2,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
78319901,"cis-2,6-Dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine",379.5,C21H25N5O2,"InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+",C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C,ATUUNJCZCOMUKD-OKILXGFUSA-N,9,3.2,NA,NA,NA,13,NA,3,NA,NA,NA,NA,NA,1087,NA,251,NA,NA,2,16
78357784,B/B Homodimerizer,1482.7,C82H107N5O20,"InChI=1S/C82H107N5O20/c1-15-61(57-43-71(98-9)77(102-13)72(44-57)99-10)79(90)86-37-19-17-27-63(86)81(92)106-65(33-29-52-31-35-67(94-5)69(39-52)96-7)55-23-21-25-59(41-55)104-50-75(88)83-47-54(49-85(3)4)48-84-76(89)51-105-60-26-22-24-56(42-60)66(34-30-53-32-36-68(95-6)70(40-53)97-8)107-82(93)64-28-18-20-38-87(64)80(91)62(16-2)58-45-73(100-11)78(103-14)74(46-58)101-12/h21-26,31-32,35-36,39-46,54,61-66H,15-20,27-30,33-34,37-38,47-51H2,1-14H3,(H,83,88)(H,84,89)/t61-,62-,63-,64-,65+,66+/m0/s1",CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCC(CNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC)CN(C)C,NSBGUMKAXUXKGI-BPNHAYRBSA-N,5,12.2,1,NA,NA,1,NA,7,NA,NA,73,NA,NA,73,NA,511,NA,NA,3,9
78357827,Actinomycin-D,1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42+,43+,44+,45+,48+,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,RJURFGZVJUQBHK-DCUCITLNSA-N,10,3.8,17,1,3,11,NA,36,2,NA,739,43,130,478,NA,1564,87,NA,6,70
78357834,6-O-alpha-Maltosyl-beta-cyclodextrin hydrate,1459.3,C54H90O45,"InChI=1S/C54H90O45/c55-1-10-19(63)20(64)29(73)47(83-10)92-38-11(2-56)84-46(30(74)21(38)65)82-9-18-45-28(72)37(81)54(91-18)98-44-17(8-62)89-52(35(79)26(44)70)96-42-15(6-60)87-50(33(77)24(42)68)94-40-13(4-58)85-48(31(75)22(40)66)93-39-12(3-57)86-49(32(76)23(39)67)95-41-14(5-59)88-51(34(78)25(41)69)97-43-16(7-61)90-53(99-45)36(80)27(43)71/h10-81H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47-,48?,49-",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@@H]4[C@@H]([C@H]([C@H](O3)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@H](O[C@H](O4)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)O)O)CO)O)O)O)O,QFSFPJHBIGWPMD-PBVGKYIBSA-N,4,-18.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
78358336,"(1R,6R,8S,10R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15?,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,FPUXKXIZEIDQKW-FTFMYPOGSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
78358483,"Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12-,13-,14?,16+,17+/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3C([C@@H]([C@@H](C(O3)CO)O)O)O,IBFYXTRXDNAPMM-VWSFEJNESA-N,3,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
78358493,"[(3R,4R,5R,9S,11S,13R,16S,17R,18R)-4,13,18-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate",449.5,C27H31NO5,"InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17-,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1",C[C@]12CN3[C@@H]4[C@H]1C5(C3[C@H]6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8,FOIZZXKAYVIZQC-XGOHUXEVSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
78358496,Oligomycins,791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15-,21-18+/t25-,26+,27+,28?,29?,30-,31?,32-,33-,34+,35+,36-,38-,40+,41?,42-,44+,45-/m1/s1",CC[C@@H]/1CC[C@H]2C(C([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)CC(C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@H](C(=O)C([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-DJRUDOHVSA-N,9,7.1,15,NA,4,15,1,25,2,NA,825,NA,220,825,55,1375,110,NA,6,62
78358512,"(5S,6S,8S,13R,16S)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23?/m1/s1",CCN1C[C@]2(CC[C@@H](C34C2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC,RBSZCNOWHDHRFZ-ANISAPMCSA-N,4,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
78358527,"[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-JQGYJHISSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
78385649,"[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate",666.6,C31H38O16,"InChI=1S/C31H38O16/c1-14-24(38)26(40)27(41)30(44-14)47-28-25(39)22(13-43-23(37)8-5-16-3-6-18(33)20(35)11-16)46-31(29(28)45-15(2)32)42-10-9-17-4-7-19(34)21(36)12-17/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O,HFJIGXAMJFDVFR-UHFFFAOYSA-N,3,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
78409818,"[17-Acetyloxy-8-(furan-3-yl)-4,12-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylbut-2-enoate",584.7,C33H44O9,"InChI=1S/C33H44O9/c1-8-16(2)30(37)42-24-13-23(40-18(4)34)31(5)15-39-27-28(31)32(24,6)22-12-25(35)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,7)29(27)36/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3",CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3O)C)C)C6=COC=C6)O)C)C)OC(=O)C,KQNNSYZQMSOOQH-UHFFFAOYSA-N,3,3.3,6,1,NA,NA,NA,6,NA,NA,466,78,NA,NA,NA,466,NA,NA,3,13
78577433,"(2S,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6S)-2-[[(3S,4Ar,6aR,6bS,8aS,11S,12aS,14aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,34+,35+,38-,39+,40+,41-,42-/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-OFONILRHSA-N,11,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
78577434,"(1S,3S,5S)-2-[(2S)-2-Amino-2-[(5R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile",315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11?,12-,13+,14+,15-,17?,18?/m1/s1",C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5CC(C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-APVRQELCSA-N,10,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
81689735,"2-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-5-methyl-1,3,4-oxadiazole",257.29,C14H15N3O2,"InChI=1S/C14H15N3O2/c1-9-16-17-14(19-9)6-3-10-8-15-13-5-4-11(18-2)7-12(10)13/h4-5,7-8,15H,3,6H2,1-2H3",CC1=NN=C(O1)CCC2=CNC3=C2C=C(C=C3)OC,ZGFUHVGCOVQFNB-UHFFFAOYSA-N,6,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
84108682,Amino-methylisoxazole-propionic acid,170.17,C7H10N2O3,"InChI=1S/C7H10N2O3/c1-4-5(2-3-6(10)11)9-12-7(4)8/h2-3,8H2,1H3,(H,10,11)",CC1=C(ON=C1CCC(=O)O)N,JAQBFKLQSSVOPM-UHFFFAOYSA-N,1,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
85102049,"5-[2-(2-Methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",362.5,C21H30O5,"InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)",CC12CCCC(C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O,OREKSZUASHFFQA-UHFFFAOYSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
85138495,N-Butylphenylnitrone,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3",CCCC[N+](=CC1=CC=CC=C1)[O-],KBSMCMWBRXSBEM-UHFFFAOYSA-N,5,2.2,3,NA,NA,NA,NA,1,NA,NA,263,NA,NA,NA,NA,88,NA,NA,2,4
85148197,Garciniaxanthone E,464.5,C28H32O6,"InChI=1S/C28H32O6/c1-15(2)7-6-8-17(5)10-12-20-19(11-9-16(3)4)23-26(32)24-21(30)13-18(29)14-22(24)34-28(23)27(33)25(20)31/h7,9-10,13-14,29-31,33H,6,8,11-12H2,1-5H3",CC(=CCCC(=CCC1=C(C2=C(C(=C1O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)C)C,BRKFTRQHPIQVNO-UHFFFAOYSA-N,2,7.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
85185120,Parishin A,996.9,C45H56O25,"InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2",C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O,WYKQPGOKTKQHQG-UHFFFAOYSA-N,1,-3,1,1,1,NA,NA,NA,NA,NA,85,85,85,NA,NA,NA,NA,NA,3,3
85227799,"[5-[[6-[5-(4-Hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate",521.6,C28H43NO8,"InChI=1S/C28H43NO8/c1-17(9-12-24-26(32)28(16-34-28)15-27(6,33-7)37-24)8-11-23-18(2)14-22(20(4)36-23)29-25(31)13-10-19(3)35-21(5)30/h8-10,12-13,18-20,22-24,26,32H,11,14-16H2,1-7H3,(H,29,31)",CC1CC(C(OC1CC=C(C)C=CC2C(C3(CC(O2)(C)OC)CO3)O)C)NC(=O)C=CC(C)OC(=O)C,XKSGIJNRMWHQIQ-UHFFFAOYSA-N,4,2.6,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
85364156,Relamorelin,791,C43H50N8O5S,"InChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)/t28?,34-,35+,36+/m0/s1",C1CC(CNC1)C(=O)N[C@H](CC2=CSC3=CC=CC=C32)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N,IPMQOGDSJZQLFX-BIBZJUPHSA-N,6,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
85368941,Sanguiin H11,952.6,C41H28O27,"InChI=1S/C41H28O27/c42-11-1-7(36(56)57)2-15(22(11)46)64-33-21-20(29(53)30(54)31(33)55)19-8(3-12(43)25(49)28(19)52)37(58)63-6-16-32(66-40(21)61)34-35(41(62)65-16)68-39(60)10-5-14(45)24(48)27(51)18(10)17-9(38(59)67-34)4-13(44)23(47)26(17)50/h1-5,16,32,34-35,41-55,62H,6H2,(H,56,57)",C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C(C(=C6OC8=CC(=CC(=C8O)O)C(=O)O)O)O)O,KGFYOSJVKULAKR-UHFFFAOYSA-N,3,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
85468770,"2-[8-[[1-(3-Chlorobenzyl)piperidine-4-yl]amino]octyl]-2H-isoindole-1,3-dione",482.1,C28H36ClN3O2,"InChI=1S/C28H36ClN3O2/c29-23-11-9-10-22(20-23)21-31-18-14-24(15-19-31)30-16-7-3-1-2-4-8-17-32-27(33)25-12-5-6-13-26(25)28(32)34/h5-6,9-13,20,24,30H,1-4,7-8,14-19,21H2",C1CN(CCC1NCCCCCCCCN2C(=O)C3=CC=CC=C3C2=O)CC4=CC(=CC=C4)Cl,GHBHHSZWICSFCD-UHFFFAOYSA-N,5,5.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
85469571,"2-[3-(4-Chlorobenzyloxy)benzylidene]-2,3,6,7-tetrahydro-5H-imidazo[2,1-b][1,3]thiazine-3-one",384.9,C20H17ClN2O2S,"InChI=1S/C20H17ClN2O2S/c21-16-7-5-14(6-8-16)13-25-17-4-1-3-15(11-17)12-18-19(24)23-9-2-10-26-20(23)22-18/h1,3-8,11-12H,2,9-10,13H2/b18-12-",C1CN2C(=O)/C(=C/C3=CC(=CC=C3)OCC4=CC=C(C=C4)Cl)/N=C2SC1,XJBQRMOGMULGPP-PDGQHHTCSA-N,6,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
85550853,CID 85550853,58.06,C2H4NO,"InChI=1S/C2H3NO/c1-2(3)4/h1H2,(H-,3,4)/p+1",[CH2+]C(=O)N,KSFMHQQOLOWGQA-UHFFFAOYSA-O,0,-0.9,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
85610722,2-Hydroxy-tricosenoic acid,368.6,C23H44O3,"InChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(24)23(25)26/h21,24H,2-20H2,1H3,(H,25,26)",CCCCCCCCCCCCCCCCCCCCC=C(C(=O)O)O,ANRIJNQWOUURCG-UHFFFAOYSA-N,1,10.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
85668777,"6-(3,3-Dimethyl-2-methylideneindol-1-yl)hexanoic acid",273.37,C17H23NO2,"InChI=1S/C17H23NO2/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20/h6-7,9-10H,1,4-5,8,11-12H2,2-3H3,(H,19,20)",CC1(C(=C)N(C2=CC=CC=C21)CCCCCC(=O)O)C,LVVRHAVPVOVPGG-UHFFFAOYSA-N,1,4,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
85768813,Hydroperoxyoctadecadienoic acid,312.4,C18H32O4,"InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h14-16,21H,2-13H2,1H3,(H,19,20)",CCCCCCCCCCCCCC=CC=C(C(=O)O)OO,KTUZOHAXBNRSHO-UHFFFAOYSA-N,2,7.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
85790439,Syndesine,305.33,C12H23N3O6,"InChI=1S/C12H23N3O6/c13-9(11(18)19)3-1-7(16)5-15-6-8(17)2-4-10(14)12(20)21/h5,7-10,16-17H,1-4,6,13-14H2,(H,18,19)(H,20,21)",C(CC(C(=O)O)N)C(CN=CC(CCC(C(=O)O)N)O)O,QWGIOMIEVFVREE-UHFFFAOYSA-N,4,-7.2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
85829316,Dithienylmaleimide,261.3,C12H7NO2S2,"InChI=1S/C12H7NO2S2/c14-11-9(7-3-1-5-16-7)10(12(15)13-11)8-4-2-6-17-8/h1-6H,(H,13,14,15)",C1=CSC(=C1)C2=C(C(=O)NC2=O)C3=CC=CS3,CGKKXXIMVVUXBR-UHFFFAOYSA-N,2,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
85844223,2-Methoxyphenyl dimethylcarbamate,195.21,C10H13NO3,"InChI=1S/C10H13NO3/c1-11(2)10(12)14-9-7-5-4-6-8(9)13-3/h4-7H,1-3H3",CN(C)C(=O)OC1=CC=CC=C1OC,WTSBSTGTHGORCH-UHFFFAOYSA-N,2,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
85844893,Aluminol,79.06,C4H4Al,InChI=1S/C4H4.Al/c1-3-4-2;/h1-4H;,C1=C[Al]C=C1,YIROANIDLCHRJC-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
85893177,Hydroxy-[hydroxy-methyl-(2-phenylethyl)silyl]oxy-methyl-(2-phenylethyl)silane,346.6,C18H26O3Si2,"InChI=1S/C18H26O3Si2/c1-22(19,15-13-17-9-5-3-6-10-17)21-23(2,20)16-14-18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3",C[Si](CCC1=CC=CC=C1)(O)O[Si](C)(CCC2=CC=CC=C2)O,SVVIAZFLOMWKNF-UHFFFAOYSA-N,0,NULL,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,1,1
85915771,"3,4-Dihydroxytetrahydrofuran-3-carboxylic acid",148.11,C5H8O5,"InChI=1S/C5H8O5/c6-3-1-10-2-5(3,9)4(7)8/h3,6,9H,1-2H2,(H,7,8)",C1C(C(CO1)(C(=O)O)O)O,BKZLPJWBRQQEGC-UHFFFAOYSA-N,1,-1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
85937505,"Pyridine-2,4,6-tricarbohydrazide",253.22,C8H11N7O3,"InChI=1S/C8H11N7O3/c9-13-6(16)3-1-4(7(17)14-10)12-5(2-3)8(18)15-11/h1-2H,9-11H2,(H,13,16)(H,14,17)(H,15,18)",C1=C(C=C(N=C1C(=O)NN)C(=O)NN)C(=O)NN,UHWCOGJCXQBLOJ-UHFFFAOYSA-N,1,-2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
85950298,Cyclic 3-Hydroxymelatonin,248.28,C13H16N2O3,"InChI=1S/C13H16N2O3/c1-8(16)15-6-5-13(17)10-7-9(18-2)3-4-11(10)14-12(13)15/h3-4,7,12,14,17H,5-6H2,1-2H3",CC(=O)N1CCC2(C1NC3=C2C=C(C=C3)OC)O,VADOSKJWFKUPQF-UHFFFAOYSA-N,4,0.4,2,NA,NA,1,NA,1,NA,NA,182,NA,NA,91,NA,91,NA,NA,3,4
85959895,"3-(2,3-Dihydroxyphenyl)-1-phenylpropane-1-one",242.27,C15H14O3,"InChI=1S/C15H14O3/c16-13(11-5-2-1-3-6-11)10-9-12-7-4-8-14(17)15(12)18/h1-8,17-18H,9-10H2",C1=CC=C(C=C1)C(=O)CCC2=C(C(=CC=C2)O)O,JPKVVUMITUDDNG-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
86007824,Hydroxydocosahexaenoic acid,344.5,C22H32O3,"InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h10-20,23H,2-9H2,1H3,(H,24,25)",CCCCCCCCCC=CC=CC=CC=CC=CC=C(C(=O)O)O,LMKIIOSMODSXGM-UHFFFAOYSA-N,2,7.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
86150014,"4-[2-(3-Hydroxyphenyl)ethyl]-2,6-dimethoxyphenol",274.31,C16H18O4,"InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3",COC1=CC(=CC(=C1O)OC)CCC2=CC(=CC=C2)O,HJFGFCYQHBUEMB-UHFFFAOYSA-N,2,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
86155714,Allenylimine,53.06,C3H3N,"InChI=1S/C3H3N/c1-2-3-4/h4H,1H2",C=C=C=N,ABQREIBGQOOFQE-UHFFFAOYSA-N,2,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
86218818,3-(5-Imidazolyl)propionylhistamine,233.27,C11H15N5O,"InChI=1S/C11H15N5O/c17-11(2-1-9-5-12-7-15-9)14-4-3-10-6-13-8-16-10/h5-8H,1-4H2,(H,12,15)(H,13,16)(H,14,17)",C1=C(NC=N1)CCC(=O)NCCC2=CN=CN2,JXMSGYYKVRNTSG-UHFFFAOYSA-N,2,-0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
86223064,"6-(Dimethylamino)-2-(2-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)methyl]amino}ethyl)-1h-Benzo[de]isoquinoline-1,3(2h)-Dione",395.5,C20H21N5O2S,"InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3",CC1=NN=C(S1)CNCCN2C(=O)C3=C4C(=C(C=C3)N(C)C)C=CC=C4C2=O,MZVBLDCRQKXSHR-UHFFFAOYSA-N,4,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
86277830,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12?,17-13+,34-18?,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)C)OC,CBPNZQVSJQDFBE-RERLVDEVSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
86277833,CID 86277833,604.3,C29H26Cl4N4O2,"InChI=1S/C29H26Cl4N4O2/c30-26-4-1-5-27(31)24(26)20-38-34-18-22-8-14-36(15-9-22)12-3-13-37-16-10-23(11-17-37)19-35-39-21-25-28(32)6-2-7-29(25)33/h1-2,4-11,14-19H,3,12-13,20-21H2/q+2/b34-18-,35-19-",C1=CC(=C(C(=C1)Cl)CO/N=C\\C2=CC=[N+](C=C2)CCC[N+]3=CC=C(C=C3)/C=N\\OCC4=C(C=CC=C4Cl)Cl)Cl,RAHLDBGBLYIYDN-OQWDZDEYSA-N,5,7.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
86277887,SAFit2,803,C46H62N2O10,"InChI=1S/C46H62N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h11,14-15,18,20,28-31,33,37-38,43H,6-10,12-13,16-17,19,21-27H2,1-5H3/t37-,38+,43-/m0/s1",COC1=C(C=C(C=C1)CC[C@H](C2=CC(=CC=C2)OCCN3CCOCC3)OC(=O)[C@@H]4CCCCN4C(=O)[C@@H](C5CCCCC5)C6=CC(=C(C(=C6)OC)OC)OC)OC,ZDBWLRLGUBSLPG-FDHYQTMZSA-N,8,8.2,1,NA,1,NA,NA,NA,NA,NA,85,NA,85,NA,NA,NA,NA,NA,2,2
86278273,Chlorotoxin,3996,C158H249N53O47S11,InChI=1S/C158H249N53O47S11/c1-77(2)55-96-138(241)205-105(144(247)186-86(125(165)228)28-18-47-173-156(166)167)70-264-262-68-103-131(234)177-63-115(217)176-64-116(218)183-87(25-12-15-44-159)128(231)178-65-117(219)184-88(29-19-48-174-157(168)169)129(232)179-66-118(220)185-89(26-13-16-45-160)133(236)202-107-72-267-269-75-110-149(252)195-98(56-81-23-10-9-11-24-81)143(246)208-124(80(5)213)154(257)209-123(79(4)212)153(256)199-102(61-122(226)227)141(244)196-99(58-83-62-172-76-181-83)139(242)189-92(37-39-113(163)215,C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]4C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCSC)CCC(=O)N)CC5=CNC=N5)CC(=O)O)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CCSC)N)CCSC)C(=O)N[C@H](C(=O)NCC(=O)N8CCC[C@H]8C(=O)N[C,QPAKKWCQMHUHNI-GQIQPHNSSA-N,6,-22,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
86278359,"2-(4,6-Dimethylpyrimidin-2-yl)-5-((2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)carbonyl)octahydropyrrolo(3,4-C)pyrrole",407.4,C21H22FN7O,"InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+",CC1=CC(=NC(=N1)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C,SQOCEMCKYDVLMM-IYBDPMFKSA-N,8,2.8,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
86278368,Meso-Tetra(4-carboxyphenyl)porphine,790.8,C48H30N4O8,"InChI=1S/C48H30N4O8/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58/h1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60)",C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=C(C=C9)C(=O)O)N3)C(=O)O,HHDUMDVQUCBCEY-UHFFFAOYSA-N,14,8.5,4,NA,1,6,NA,9,1,NA,256,NA,64,381,NA,576,63,NA,5,21
86280045,Phthalocyanine,514.5,C32H18N8,"InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)",C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94,IEQIEDJGQAUEQZ-UHFFFAOYSA-N,10,6.4,10,1,NA,6,NA,11,NA,NA,569,57,NA,341,NA,625,NA,NA,4,28
86280366,"(2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid",448.4,C21H20O11,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21?/m0/s1",C1C(OC2=CC(=CC(=C2C1=O)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O,BDCRTIDKZGEVEN-YKCLCNASSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
86280523,Etc-159,391.4,C19H17N7O3,"InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)",CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)C4=CC=CC=C4,QTRXIFVSTWXRJJ-UHFFFAOYSA-N,9,0.5,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
86287400,"(1R,4S,4'Z,5'S,6R,6'S,8R,10Z,13R,14Z,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9-,23-12-,25-14+,27-11?,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]/1C/C(=C\\C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(C(=C/C=C1)CO5)O)O)C)/C,YZBLFMPOMVTDJY-AMFIFCOJSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
86287409,Rapamycin 42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate,1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12-,17-13-,34-18-,38-26-/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C\\C=C/C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-QWRHTZMXSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
86287410,1-Methyl-N-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)-indazole-3-carboxamide,315.4,C18H24N4O,"InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+/i2D3",[2H]C([2H])([2H])N1C2=CC=CC=C2C(=N1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C,MFWNKCLOYSRHCJ-GHZBYRHTSA-N,9,2.8,4,NA,NA,4,NA,NA,3,NA,218,NA,NA,218,NA,NA,164,NA,3,11
86287422,CID 86287422,680.8,C36H56O12,"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19?,20?,21-,22?,23?,24-,25+,26-,27?,28+,32-,33-,34+,35?,36+/m1/s1",C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CCC5(C4CC(CC5)(C)C)C(=O)O)CO)(CC(C([C@@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C,DBJLNNAUDGIUAE-HGSCIFNISA-N,4,2.2,10,3,NA,2,NA,5,NA,NA,783,235,NA,157,NA,391,NA,NA,4,20
86287518,Imidacloprid,255.66,C9H10ClN5O2,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",C1CN(/C(=N/[N+](=O)[O-])/N1)CC2=CN=C(C=C2)Cl,YWTYJOPNNQFBPC-UHFFFAOYSA-N,17,1.2,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,110,55,NA,NA,NA,2,3
86287519,Clothianidin,249.68,C6H8ClN5O2S,"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)",CN/C(=N\\[N+](=O)[O-])/NCC1=CN=C(S1)Cl,PGOOBECODWQEAB-UHFFFAOYSA-N,16,1.3,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
86289046,(Z)-6-(2-Oxo-4-tridecyloxetan-3-ylidene)hexanamide,365.5,C22H39NO3,"InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)/b19-16-",CCCCCCCCCCCCCC1/C(=C/CCCCC(=O)N)/C(=O)O1,RJBBAPPWVJEOMC-MNDPQUGUSA-N,3,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
86289069,Schembl21944070,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39?,40+,41+,42+/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)NC(CO)[C@@H](C)O)O,DEQANNDTNATYII-FLDZURHUSA-N,7,1,8,2,NA,5,NA,6,2,NA,347,87,NA,217,NA,260,87,NA,5,23
86289590,Mastoparan-V,1556,C73H126N20O15S,"InChI=1S/C73H126N20O15S/c1-13-41(7)59(78)72(107)92-56(36-57(77)94)71(106)91-55(35-46-37-80-48-24-16-15-23-47(46)48)70(105)87-49(25-17-20-29-74)65(100)81-38-58(95)93-60(42(8)14-2)73(108)84-43(9)62(97)82-44(10)63(98)86-52(28-32-109-12)66(101)83-45(11)64(99)85-50(26-18-21-30-75)67(102)88-51(27-19-22-31-76)68(103)90-54(34-40(5)6)69(104)89-53(61(79)96)33-39(3)4/h15-16,23-24,37,39-45,49-56,59-60,80H,13-14,17-22,25-36,38,74-76,78H2,1-12H3,(H2,77,94)(H2,79,96)(H,81,100)(H,82,97)(H,83,101)(H,84,108)(H,85,99)(H,86,98",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N,FYJKBFOGJAVCAL-MRBAVNCWSA-N,5,0.4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
86289912,"Trehalose 6,6'-dimycolate",2053.4,C130H250O15,InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h1,CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O,XETCRXVKJHBPMK-MJSODCSWSA-N,6,52.5,1,NA,NA,NA,NA,1,NA,NA,68,NA,NA,NA,NA,68,NA,NA,2,2
86289926,Ridaforolimusum,990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49?,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-QSRQGROMSA-N,6,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
86290953,Mevidalen,450.4,C24H29Cl2NO3,"InChI=1S/C24H29Cl2NO3/c1-15-18-7-4-6-16(10-11-24(2,3)30)19(18)12-17(14-28)27(15)23(29)13-20-21(25)8-5-9-22(20)26/h4-9,15,17,28,30H,10-14H2,1-3H3/t15-,17+/m0/s1",C[C@H]1C2=CC=CC(=C2C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)CCC(C)(C)O,XHCSBQBBGNQINS-DOTOQJQBSA-N,7,4.4,NA,1,NA,2,NA,NA,NA,1,NA,91,NA,182,NA,NA,NA,91,3,4
86294073,Zuranolone,409.6,C25H35N3O2,"InChI=1S/C25H35N3O2/c1-24(30)9-7-18-17(11-24)3-4-20-19(18)8-10-25(2)21(20)5-6-22(25)23(29)15-28-14-16(12-26)13-27-28/h13-14,17-22,30H,3-11,15H2,1-2H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1",C[C@]1(CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=C(C=N5)C#N)C)O,HARRKNSQXBRBGZ-GVKWWOCJSA-N,9,4.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,81,NA,81,NA,NA,2,2
86295201,4-[[(7S)-8-Cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide,521.7,C28H39N7O3,"InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m0/s1",CC[C@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C,XQVVPGYIWAGRNI-QFIPXVFZSA-N,9,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
86340175,"[(3S,4R)-3-Amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone",473.6,C27H31N5O3,"InChI=1S/C27H31N5O3/c1-30-25-20(11-18(13-24(25)35-2)27(34)31-10-9-23(33)19(28)15-31)29-26(30)22-12-17-5-3-4-6-21(17)32(22)14-16-7-8-16/h3-6,11-13,16,19,23,33H,7-10,14-15,28H2,1-2H3/t19-,23+/m0/s1",CN1C2=C(C=C(C=C2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)N=C1C4=CC5=CC=CC=C5N4CC6CC6,BDYDINKSILYBOL-WMZHIEFXSA-N,6,2,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
86342261,Lentztrehalose,444.4,C17H32O13,"InChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8?,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1",CC(C)(C(CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O)O,JQXMCRHNXBMTMR-AOTIWLIOSA-N,3,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
86567195,Fenebrutinib,664.8,C37H44N8O4,"InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1",C[C@H]1CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)C8COC8,WNEODWDFDXWOLU-QHCPKHFHSA-N,11,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
86572672,Matrine 1beta-oxide,264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13?,15-,17?/m0/s1",C1C[C@H]2CN3C(CCCC3=O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-],XVPBINOPNYFXID-AQYCGZOBSA-N,10,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
86573619,Schiff base,384.4,C19H24N6O3,"InChI=1S/C19H24N6O3/c1-3-11-5-15(20)13(7-17(11)26)9-22-24-19(28)25-23-10-14-8-18(27)12(4-2)6-16(14)21/h5-10,26-27H,3-4,20-21H2,1-2H3,(H2,24,25,28)/b22-9+,23-10+",CCC1=CC(=C(C=C1O)/C=N/NC(=O)N/N=C/C2=C(C=C(C(=C2)O)CC)N)N,MUUKLJYMJUVYPA-HHAMRVRLSA-N,4,2.2,41,3,NA,13,NA,27,3,NA,2203,161,NA,698,NA,1451,161,NA,5,87
86573857,H-Phe-D-Val-Phe-D-Leu-Met-OH,655.8,C34H49N5O6S,"InChI=1S/C34H49N5O6S/c1-21(2)18-27(31(41)36-26(34(44)45)16-17-46-5)37-32(42)28(20-24-14-10-7-11-15-24)38-33(43)29(22(3)4)39-30(40)25(35)19-23-12-8-6-9-13-23/h6-15,21-22,25-29H,16-20,35H2,1-5H3,(H,36,41)(H,37,42)(H,38,43)(H,39,40)(H,44,45)/t25-,26-,27+,28-,29+/m0/s1",CC(C)C[C@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N,DZULWABHLAOJOY-WNJKUOTESA-N,1,0.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
86574136,"(5S,9S,10R,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10?,11?,12+,13?,14?,15-/m0/s1",C[C@H]1CCC2[C@@H]([C@@H](OC3[C@]24C1CCC(O3)(OO4)C)O)C,BJDCWCLMFKKGEE-HCBCDUGMSA-N,6,2.5,4,NA,2,1,NA,6,NA,NA,219,NA,110,55,NA,329,NA,NA,4,13
86574170,"(4As,6aS,6bR,8S,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22-,23?,27+,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C(C1[C@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O,KLHSKTMVSOWVLD-JWVIQDPQSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
86577299,"(1S,3Ar,8aS)-7-isopropyl-1-methyl-4-methylene-2,3,3a,5,6,8a-hexahydroazulen-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m0/s1",CC(C)C1=C[C@H]2[C@@H](CC[C@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-KKUMJFAQSA-N,4,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
86579284,"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-QGFYHPQASA-N,6,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
86582973,Donecopride,393,C22H33ClN2O2,"InChI=1S/C22H33ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h13-14,16-17H,2-12,15,24H2,1H3",COC1=CC(=C(C=C1C(=O)CCC2CCN(CC2)CC3CCCCC3)Cl)N,FTRZTHFGTILUPE-UHFFFAOYSA-N,7,5,7,NA,NA,1,NA,NA,NA,NA,613,NA,NA,88,NA,NA,NA,NA,2,8
86583360,G(M3) Ganglioside,1263.6,C65H118N2O21,"InChI=1S/C65H118N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h18-19,36,38,46-51,53-63,68-70,72-74,76-80H,4-17,20-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b19-18-,38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O,PFJKOHUKELZMLE-VEUXDRLPSA-N,5,10.1,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,78,NA,234,NA,NA,2,4
86595083,Styrene-maleic acid,218.2,C12H10O4,"InChI=1S/C12H10O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6?,10-8-",C1=CC=C(C=C1)C=C/C(=C/C(=O)O)/C(=O)O,DTCCVIYSGXONHU-CJHDCQNGSA-N,2,1.8,NA,NA,1,2,NA,1,NA,NA,NA,NA,78,157,NA,78,NA,NA,3,4
86620451,Adenosineal,295.25,C11H13N5O5,"InChI=1S/C11H13N5O5/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-18)8(20)7(19)5(1-17)21-11/h2-5,7-8,17,19-20H,1H2,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C=O)N,ODEFNXLTOZEOHG-IOSLPCCCSA-N,2,-1.8,NA,1,NA,NA,NA,1,NA,NA,NA,78,NA,NA,NA,78,NA,NA,2,2
86656470,Nitro-oleic acid,327.5,C18H33NO4,"InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18(20)21)19(22)23/h9-10,17H,2-8,11-16H2,1H3,(H,20,21)/b10-9-",CCCCCCCC/C=C\\CCCCCCC(C(=O)O)[N+](=O)[O-],YDIQDTPFXHYJHI-KTKRTIGZSA-N,5,7.2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,74,NA,148,NA,NA,2,3
86660321,"1,7-Bis(4'-hydroxy-3'-trifluoromethoxyphenyl)-4-methoxycarbonylethyl 1,6-heptadiene 3,5-dione",562.4,C25H20F6O8,"InChI=1S/C25H20F6O8/c1-37-23(36)11-6-16(17(32)7-2-14-4-9-19(34)21(12-14)38-24(26,27)28)18(33)8-3-15-5-10-20(35)22(13-15)39-25(29,30)31/h2-5,7-10,12-13,16,34-35H,6,11H2,1H3",COC(=O)CCC(C(=O)C=CC1=CC(=C(C=C1)O)OC(F)(F)F)C(=O)C=CC2=CC(=C(C=C2)O)OC(F)(F)F,FLJGQIKXQXUOOL-UHFFFAOYSA-N,2,5.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
86674075,N-Azidoacetylgalactosamine,262.22,C8H14N4O6,"InChI=1S/C8H14N4O6/c9-12-10-1-4(14)11-5-7(16)6(15)3(2-13)18-8(5)17/h3,5-8,13,15-17H,1-2H2,(H,11,14)/t3-,5-,6+,7-,8?/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)NC(=O)CN=[N+]=[N-])O)O)O,AFNOHTDETQTADW-IANFNVNHSA-N,2,-0.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
86736649,"trans-2,4-Decadienal",152.23,C10H16O,"InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6?,9-8+",CCCCCC=C/C=C/C=O,JZQKTMZYLHNFPL-ANYPYVPJSA-N,2,3.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
86741379,"2-[(E)-[1-(2-Amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid",435.4,C13H17N5O8S2,"InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7+/m1/s1",C[C@@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N,WZPBZJONDBGPKJ-HMTIBFNOSA-N,9,0.3,NA,2,NA,NA,NA,NA,NA,NA,NA,104,NA,NA,NA,NA,NA,NA,1,2
86744112,Oxazaborine,80.88,C3H4BNO,"InChI=1S/C3H4BNO/c1-2-4-5-6-3-1/h1-3,5H",B1=CC=CON1,BNTVCWONOSYDEP-UHFFFAOYSA-N,2,NULL,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
86763358,3-Chloro-5-[6-(5-Fluoropyridin-2-Yl)pyrimidin-4-Yl]benzonitrile,310.71,C16H8ClFN4,"InChI=1S/C16H8ClFN4/c17-12-4-10(7-19)3-11(5-12)15-6-16(22-9-21-15)14-2-1-13(18)8-20-14/h1-6,8-9H",C1=CC(=NC=C1F)C2=CC(=NC=N2)C3=CC(=CC(=C3)C#N)Cl,FQAXDSVNYVVQSE-UHFFFAOYSA-N,9,2.9,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
86764100,Tavapadon,391.3,C19H16F3N3O3,"InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)",CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C,AKQXQLUNFKDZBN-UHFFFAOYSA-N,8,3.3,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,279,NA,93,93,NA,3,5
86767267,"(Z)-4-[(1S,2S,8R,17R,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27-,36+,37-,38+/m0/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-WZSDKLKESA-N,4,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
87056188,"N-[(1S)-2-Hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-6-methyl-5-(3-methyl-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide",489.5,C22H22F3N7O3,"InChI=1S/C22H22F3N7O3/c1-12-10-31-19(29-18(12)32-11-26-13(2)30-32)16(9-27-31)20(33)28-17(21(3,4)34)14-5-7-15(8-6-14)35-22(23,24)25/h5-11,17,34H,1-4H3,(H,28,33)/t17-/m0/s1",CC1=CN2C(=C(C=N2)C(=O)N[C@@H](C3=CC=C(C=C3)OC(F)(F)F)C(C)(C)O)N=C1N4C=NC(=N4)C,HXMZXPQNCNEBPD-KRWDZBQOSA-N,4,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
87064713,Thienobenzodiazepine,200.26,C11H8N2S,"InChI=1S/C11H8N2S/c1-2-8-3-4-10-9(5-7-14-10)11(8)13-12-6-1/h1-6H,7H2",C1C=C2C(=CC=C3C2=NN=CC=C3)S1,FBQWNZHNXNQNKD-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,1,NA,NA,79,NA,NA,NA,NA,79,NA,NA,2,2
87083609,Fluoroethyltyrosine,227.23,C11H14FNO3,"InChI=1S/C11H14FNO3/c12-5-6-13-10(11(15)16)7-8-1-3-9(14)4-2-8/h1-4,10,13-14H,5-7H2,(H,15,16)/t10-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)NCCF)O,LFYVSSQMWGSMSF-JTQLQIEISA-N,2,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
87093934,n-(2-Hydroxypropyl)-methacrylamide,143.18,C7H13NO2,"InChI=1S/C7H13NO2/c1-5(7(8)10)3-4-6(2)9/h3,6,9H,4H2,1-2H3,(H2,8,10)/b5-3+",CC(C/C=C(\\C)/C(=O)N)O,WXFIFTYQCGZRGR-HWKANZROSA-N,2,0,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
87094086,"[2,3,4,5-Tetrakis(trifluoromethyl)phenoxy]boronic acid",409.92,C10H3BF12O3,"InChI=1S/C10H3BF12O3/c12-7(13,14)2-1-3(26-11(24)25)5(9(18,19)20)6(10(21,22)23)4(2)8(15,16)17/h1,24-25H",B(O)(O)OC1=C(C(=C(C(=C1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F,CQKXFEWAVWAUIZ-UHFFFAOYSA-N,0,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87098264,Hydroxymethylenediphosphonate,189.99,CH4O7P2,InChI=1S/CH2O7P2/c2-1(7-9(3)4)8-10(5)6/h1-2H/p+2,C(O)(O[P+](=O)O)O[P+](=O)O,HGAVECSPCLYBMI-UHFFFAOYSA-P,1,-1.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
87135269,Carboxy methyl lysine,204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c1-10(8(13)14)6(7(11)12)4-2-3-5-9/h6H,2-5,9H2,1H3,(H,11,12)(H,13,14)/t6-/m0/s1",CN([C@@H](CCCCN)C(=O)O)C(=O)O,RRUYWEMUWIRRNB-LURJTMIESA-N,2,-2.7,22,3,NA,4,NA,25,1,1,1320,180,NA,240,NA,1500,60,60,6,56
87141275,Palmitoylethanolamine,299.5,C18H37NO2,"InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)18(21)16-19/h18,21H,2-16,19H2,1H3",CCCCCCCCCCCCCCCC(=O)C(CN)O,AWSKUFRMBJOZKF-UHFFFAOYSA-N,2,5.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,241,NA,NA,1,3
87148622,Hydroxynonenol,158.24,C9H18O2,"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h8,10-11H,2-7H2,1H3",CCCCCCCC=C(O)O,QRIOOMWVHJMPFT-UHFFFAOYSA-N,2,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
87161396,Carbobenzoxy-valyl-alanyl-aspartyl-fluoromethylketone,932.9,C43H54F2N6O15,"InChI=1S/C43H54F2N6O15/c1-21(2)33(50-42(63)65-19-25-13-9-7-10-14-25)40(61)46-23(5)38(59)48-27(17-29(52)53)35(56)31(44)37(58)32(45)36(57)28(18-30(54)55)49-39(60)24(6)47-41(62)34(22(3)4)51-43(64)66-20-26-15-11-8-12-16-26/h7-16,21-24,27-28,31-34H,17-20H2,1-6H3,(H,46,61)(H,47,62)(H,48,59)(H,49,60)(H,50,63)(H,51,64)(H,52,53)(H,54,55)/t23-,24-,27-,28-,31?,32?,33-,34-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(C(=O)C(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1)F)F)NC(=O)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2,GLUBGSQJZSHRHV-FCBBYGLXSA-N,2,3.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
87169185,Ethynyl deoxyuridine,252.22,C11H12N2O5,"InChI=1S/C11H12N2O5/c1-2-11(5-7(15)8(6-14)18-11)13-4-3-9(16)12-10(13)17/h1,3-4,7-8,14-15H,5-6H2,(H,12,16,17)/t7-,8+,11+/m0/s1",C#C[C@@]1(C[C@@H]([C@H](O1)CO)O)N2C=CC(=O)NC2=O,MAOBEYNUXMAMLT-VAOFZXAKSA-N,2,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
87169580,"2,9-Dimethyl-4,7-diphenyl-1,10-phenanthrolinedisulfonic acid",522.6,C26H22N2O6S2,"InChI=1S/C26H22N2O6S2/c1-16-15-21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)25(35(29,30)31)26(2,36(32,33)34)28-24(20)23(19)27-16/h3-15,28H,1-2H3,(H,29,30,31)(H,32,33,34)",CC1=CC(=C2C=CC3=C(C2=N1)NC(C(=C3C4=CC=CC=C4)S(=O)(=O)O)(C)S(=O)(=O)O)C5=CC=CC=C5,SDEJZNDOGDHERS-UHFFFAOYSA-N,2,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87177844,2-Diethoxyphosphoryl-2-methyl-1-oxido-3H-pyrrole,234.21,C9H17NO4P,"InChI=1S/C9H17NO4P/c1-4-13-15(12,14-5-2)9(3)7-6-8-10(9)11/h6,8H,4-5,7H2,1-3H3/q-1",CCOP(=O)(C1(CC=CN1[O-])C)OCC,RBIBUMNTNOWUGT-UHFFFAOYSA-N,0,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
87192631,r(+)-N-Propargyl-1-aminoindane mesylate,265.33,C13H15NO3S,"InChI=1S/C13H15NO3S/c1-3-10-14-13(17-18(2,15)16)9-8-11-6-4-5-7-12(11)13/h1,4-7,14H,8-10H2,2H3/t13-/m1/s1",CS(=O)(=O)O[C@@]1(CCC2=CC=CC=C21)NCC#C,XIGHSMRDMBENCK-CYBMUJFWSA-N,2,1.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
87209050,Azulenyl nitrone,171.19,C11H9NO,"InChI=1S/C11H9NO/c13-12-8-10-7-6-9-4-2-1-3-5-11(9)10/h1-8,13H",C1=CC=C2C=CC(=C2C=C1)C=NO,LHPJANNUQBDRNT-UHFFFAOYSA-N,4,2.6,NA,NA,1,2,NA,2,NA,NA,NA,NA,84,167,NA,167,NA,NA,3,5
87246177,Ethynyl uridine,268.22,C11H12N2O6,"InChI=1S/C11H12N2O6/c1-2-11(9(17)8(16)6(5-14)19-11)13-4-3-7(15)12-10(13)18/h1,3-4,6,8-9,14,16-17H,5H2,(H,12,15,18)/t6-,8-,9-,11-/m1/s1",C#C[C@@]1([C@@H]([C@@H]([C@H](O1)CO)O)O)N2C=CC(=O)NC2=O,HGHAWOKGZGDPKH-PNHWDRBUSA-N,2,-2.4,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
87246209,n-Arachidonylethanolamine,333.6,C22H39NO,"InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-24/h6-7,9-10,12-13,15-16,23-24H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCNCCO,LJKYKFRQAQCNIN-DOFZRALJSA-N,2,6,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
87271200,Sulfhydryl glutathione,339.4,C10H17N3O6S2,"InChI=1S/C10H17N3O6S2/c14-7(2-1-5(13-21)10(18)19)12-6(4-20)9(17)11-3-8(15)16/h5-6,13,20-21H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1",C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)NS,VKJCJSNMDRRWSG-WDSKDSINSA-N,2,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
87275915,Thioacetyl lysine,204.29,C8H16N2O2S,"InChI=1S/C8H16N2O2S/c1-6(13)10-7(8(11)12)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,13)(H,11,12)/t7-/m0/s1",CC(=S)N[C@@H](CCCCN)C(=O)O,PCRUXQWYJHBVNC-ZETCQYMHSA-N,2,-3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
87276554,6-Aminoquinolyl N-hydroxysuccinimidyl-carbamate,316.27,C14H12N4O5,"InChI=1S/C14H12N4O5/c15-9-2-3-10-8(7-9)1-4-11(16-10)23-14(21)18(22)17-12(19)5-6-13(17)20/h1-4,7,22H,5-6,15H2",C1CC(=O)N(C1=O)N(C(=O)OC2=NC3=C(C=C2)C=C(C=C3)N)O,MEYZIGGCNFHINA-UHFFFAOYSA-N,2,0.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87281350,Methacrylamido phenylboronic acid,205.02,C10H12BNO3,"InChI=1S/C10H12BNO3/c1-8(2)10(13)12-15-11(14)9-6-4-3-5-7-9/h3-7,14H,1H2,2H3,(H,12,13)",B(C1=CC=CC=C1)(O)ONC(=O)C(=C)C,WZITWZXQKWFWAB-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
87323467,Difluoroboradiaza-s-indacene,187.94,C9H3BF2N2,InChI=1S/C9H3BF2N2/c11-6-2-1-4-3-5-9(13-14-10-5)8(12)7(4)6/h1-3H,B1=NN=C2C1=CC3=CC=C(C3=C2F)F,IEOVCYPWIIOIRH-UHFFFAOYSA-N,2,NULL,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
87329071,Dibenzopyrone,196.2,C13H8O2,InChI=1S/C13H8O2/c14-11-6-3-7-12-13(11)10-5-2-1-4-9(10)8-15-12/h1-8H,C1=CC2=COC3=CC=CC(=O)C3=C2C=C1,ASIPLGLDOUQLOQ-UHFFFAOYSA-N,2,1.8,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
87329973,Cyclopentaquinoline,167.21,C12H9N,"InChI=1S/C12H9N/c1-3-9-6-7-10-4-2-8-13-12(10)11(9)5-1/h1-8,13H",C1=CC2=C3C(=CC=CN3)C=CC2=C1,NKHZINRPHKMTLU-UHFFFAOYSA-N,2,2.7,3,1,NA,NA,NA,1,NA,NA,260,87,NA,NA,NA,87,NA,NA,3,5
87359201,Oxadiazinone,306.32,C11H19N2O4PS,"InChI=1S/C11H19N2O4PS/c1-6-15-18(19,17-14-5)16-10-7-9(4)12-11(13-10)8(2)3/h7-8H,6H2,1-5H3",CCOP(=S)(OC1=NC(=NC(=C1)C)C(C)C)OOC,QQSGDKKFXBGYON-UHFFFAOYSA-N,2,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
87399614,Hydroxynonenal,156.22,C9H16O2,"InChI=1S/C9H16O2/c1-2-3-4-5-6-7-9(11)8-10/h7-8,11H,2-6H2,1H3",CCCCCCC=C(C=O)O,STRVVRPNBAHXRJ-UHFFFAOYSA-N,2,3,31,3,4,4,NA,14,2,1,2110,204,272,272,NA,953,136,68,7,59
87423409,"(1R,9S,12S,15R,16E,18R,19R,21R,23S,26E,28Z,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-Dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14?,33-19-,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C\\C=C\\C=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-AFTOUBNRSA-N,7,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
87460142,Hydrogenmaleate,178.14,C6H10O6,"InChI=1S/C6H10O6/c7-1-2-12-5(9)3-4(8)6(10)11/h4,7-8H,1-3H2,(H,10,11)",C(COC(=O)CC(C(=O)O)O)O,FWWOWPGPERBCNJ-UHFFFAOYSA-N,2,-1.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
87489562,Dibenzazepinone,207.23,C14H9NO,InChI=1S/C14H9NO/c16-13-7-3-6-12-14(13)11-5-2-1-4-10(11)8-9-15-12/h1-9H,C1=CC2=CC=NC3=CC=CC(=O)C3=C2C=C1,OSTMDYMTUHITDI-UHFFFAOYSA-N,2,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
87489584,Aza-anthrapyrazole,219.24,C14H9N3,"InChI=1S/C14H9N3/c1-2-4-10-8-12-11(7-9(10)3-1)5-6-13-14(12)16-17-15-13/h1-8H,(H,15,16,17)",C1=CC=C2C=C3C(=CC2=C1)C=CC4=NNN=C43,MDNREWZRMPTNNM-UHFFFAOYSA-N,2,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
87503479,Hydroxymethylene diphosphonate,171.97,CH2O6P2,InChI=1S/CH2O6P2/c2-1-5-8(3)7-9(4)6-1/h1-2H/q+2,C1(O[P+](=O)O[P+](=O)O1)O,ABMRTBWXXZCULQ-UHFFFAOYSA-N,2,-1,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
87566865,Fluorodihydroxyphenylalanine,215.18,C9H10FNO4,"InChI=1S/C9H10FNO4/c10-9(8(12)13,11(14)15)6-7-4-2-1-3-5-7/h1-5,14-15H,6H2,(H,12,13)/t9-/m0/s1",C1=CC=C(C=C1)C[C@@](C(=O)O)(N(O)O)F,UOOGNCAZDRBXTK-VIFPVBQESA-N,2,-1.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
87571363,Lys-Glu-Asp,390.39,C15H26N4O8,"InChI=1S/C15H26N4O8/c16-6-2-1-3-8(17)13(24)18-9(4-5-11(20)21)14(25)19-10(15(26)27)7-12(22)23/h8-10H,1-7,16-17H2,(H,18,24)(H,19,25)(H,20,21)(H,22,23)(H,26,27)/t8-,9-,10-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N,LLSUNJYOSCOOEB-GUBZILKMSA-N,4,-7.4,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
87622762,"(6S)-7-[[2-(2-Amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/t8?,12-/m0/s1",C=CC1=C(N2[C@H](C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-MYIOLCAUSA-N,8,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
87634051,Arsal,103.94,CHAsO,InChI=1S/CHAsO/c2-1-3/h1H,C(=O)[As],RSNRBYAKRNESHL-UHFFFAOYSA-N,1,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
87635756,Trimethyl-silylpropionic acid,143.24,C6H11O2Si,"InChI=1S/C6H11O2Si/c1-6(2,3)4(9)5(7)8/h4H,1-3H3,(H,7,8)",CC(C)(C)C(C(=O)O)[Si],NCLVWURNPHYYOX-UHFFFAOYSA-N,1,NULL,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
87648602,Cys-Arg,277.35,C9H19N5O3S,"InChI=1S/C9H19N5O3S/c10-5(4-18)7(15)14-6(8(16)17)2-1-3-13-9(11)12/h5-6,18H,1-4,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t5-,6-/m0/s1",C(C[C@@H](C(=O)O)NC(=O)[C@H](CS)N)CN=C(N)N,RGTVXXNMOGHRAY-WDSKDSINSA-N,4,-4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
87676084,Boc-aspartyl-fluoromethyl-ketone,524.5,C21H30F2N2O11,"InChI=1S/C21H30F2N2O11/c1-20(2,3)35-18(33)24-9(7-11(26)27)15(30)13(22)17(32)14(23)16(31)10(8-12(28)29)25-19(34)36-21(4,5)6/h9-10,13-14H,7-8H2,1-6H3,(H,24,33)(H,25,34)(H,26,27)(H,28,29)/t9-,10-,13?,14?/m0/s1",CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)C(C(=O)C(C(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)F)F,JVLHRLULTYAXEP-MBFGLIKCSA-N,2,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
87718757,Carboxy ethyl lysine,218.25,C9H18N2O4,"InChI=1S/C9H18N2O4/c1-2-11(9(14)15)7(8(12)13)5-3-4-6-10/h7H,2-6,10H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1",CCN([C@@H](CCCCN)C(=O)O)C(=O)O,KAFFQMLVNPOSNC-ZETCQYMHSA-N,2,-2.4,2,NA,NA,NA,NA,2,1,NA,158,NA,NA,NA,NA,158,79,NA,3,5
87815447,Alanyl-glutamyl-aspartic acid,333.29,C12H19N3O8,"InChI=1S/C12H19N3O8/c1-5(13)10(20)14-6(2-3-8(16)17)11(21)15-7(12(22)23)4-9(18)19/h5-7H,2-4,13H2,1H3,(H,14,20)(H,15,21)(H,16,17)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)N,KXEVYGKATAMXJJ-ACZMJKKPSA-N,4,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
87877320,"2,4,5-Trihydroxyphenyl-ethylamine",169.18,C8H11NO3,"InChI=1S/C8H11NO3/c1-2-9-5-3-7(11)8(12)4-6(5)10/h3-4,9-12H,2H2,1H3",CCNC1=CC(=C(C=C1O)O)O,YRVZFNDTTKZWMP-UHFFFAOYSA-N,2,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
87892638,Methanobenzodioxepine,160.17,C10H8O2,"InChI=1S/C10H8O2/c1-2-4-9-7(3-1)5-8-6-10(8)12-11-9/h1-5,10H,6H2",C1C2C1=CC3=CC=CC=C3OO2,CWHGYSXLWPMGHV-UHFFFAOYSA-N,2,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
88029092,Acetyl-tyrosinyl-valyl-alanyl-aspartyl-chloromethyl-ketone,1108,C49H64Cl2N8O17,"InChI=1S/C49H64Cl2N8O17/c1-21(2)39(58-46(73)33(54-25(7)60)17-27-9-13-29(62)14-10-27)48(75)52-23(5)44(71)56-31(19-35(64)65)41(68)37(50)43(70)38(51)42(69)32(20-36(66)67)57-45(72)24(6)53-49(76)40(22(3)4)59-47(74)34(55-26(8)61)18-28-11-15-30(63)16-12-28/h9-16,21-24,31-34,37-40,62-63H,17-20H2,1-8H3,(H,52,75)(H,53,76)(H,54,60)(H,55,61)(H,56,71)(H,57,72)(H,58,73)(H,59,74)(H,64,65)(H,66,67)/t23-,24-,31-,32-,33-,34-,37?,38?,39-,40-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(C(=O)C(C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C)Cl)Cl)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C,KECSOSXQKNHEJK-FPIHIBMQSA-N,2,1.7,NA,NA,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,2,2
88043442,Hydroxylysino-5-ketonorleucine,305.33,C12H23N3O6,"InChI=1S/C12H23N3O6/c1-7(16)2-4-9(11(18)19)14-15-10(12(20)21)5-3-8(17)6-13/h8-10,14-15,17H,2-6,13H2,1H3,(H,18,19)(H,20,21)/t8-,9+,10+/m1/s1",CC(=O)CC[C@@H](C(=O)O)NN[C@@H](CC[C@H](CN)O)C(=O)O,FVQQDIZJQNWFRP-UTLUCORTSA-N,2,-6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
88046200,"Cefdinir,(S)",395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/t8-,12+/m1/s1",C=CC1=C(N2[C@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-PELKAZGASA-N,8,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
88051037,Sulfo-biotin,324.4,C10H16N2O6S2,"InChI=1S/C10H16N2O6S2/c13-9(14)7(20(16,17)18)3-1-2-6-8-5(4-19-6)11-10(15)12-8/h5-8H,1-4H2,(H,13,14)(H2,11,12,15)(H,16,17,18)/t5-,6-,7?,8-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCC(C(=O)O)S(=O)(=O)O)NC(=O)N2,WLHYPRLTYLWIKO-LTFBUPNTSA-N,2,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
88066952,"Galalpha1,3Galbeta1,4GlcNAc",545.5,C20H35NO16,"InChI=1S/C20H35NO16/c1-6(26)21-7(2-22)11(28)17(8(27)3-23)36-20-16(33)18(13(30)10(5-25)35-20)37-19-15(32)14(31)12(29)9(4-24)34-19/h2,7-20,23-25,27-33H,3-5H2,1H3,(H,21,26)/t7-,8+,9+,10+,11+,12-,13-,14-,15+,16+,17+,18-,19+,20-/m0/s1",CC(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O,VRKYNVFHLUJXRA-YNFHJEDASA-N,2,-6.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,161,NA,81,NA,NA,2,3
88119905,Quinobenzothiazine,250.32,C15H10N2S,"InChI=1S/C15H10N2S/c1-2-4-13-11(3-1)9-12-14(17-13)6-5-10-7-8-16-18-15(10)12/h1-9,16H",C1=CC=C2C(=C1)C=C3C(=N2)C=CC4=C3SNC=C4,AJSCRVZFXKBCLM-UHFFFAOYSA-N,2,4.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
88131086,Phenyl-isopropyl-methyl-propargylamine,187.28,C13H17N,"InChI=1S/C13H17N/c1-5-13(14(4)11(2)3)12-9-7-6-8-10-12/h1,6-11,13H,2-4H3",CC(C)N(C)C(C#C)C1=CC=CC=C1,HQTSZNJJLBYIPR-UHFFFAOYSA-N,2,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
88177645,"(6S,7S)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",547.6,C22H23N6O7S2,"InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m0/s1",CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@@H]2[C@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)O,ORFOPKXBNMVMKC-CEZXYXJGSA-O,0,-0.2,NA,1,NA,NA,NA,NA,NA,NA,NA,44,NA,NA,NA,NA,NA,NA,1,1
88298277,Homocysteinyl thiol,151.3,C4H9NOS2,"InChI=1S/C4H9NOS2/c5-3(1-2-7)4(6)8/h3,7H,1-2,5H2,(H,6,8)/t3-/m0/s1",C(CS)[C@@H](C(=O)S)N,NVRDSFRPJQZTCI-VKHMYHEASA-N,2,0.1,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
88557248,"US10174040, Comparative Example",443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19?/m0/s1",C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H](C(C5)O)COS(=O)(=O)N,MPUQHZXIXSTTDU-QILHDJAHSA-N,3,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,193,NA,NA,2,4
88602735,Umibecestat,513.799,C19H15ClF7N5O2,"InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1",C[C@]1(CO[C@@](C(=N1)N)(C)C(F)(F)F)C2=C(C=CC(=N2)NC(=O)C3=C(C=C(C=N3)C(F)(F)F)Cl)F,PSBBWFNMHDUTRH-DLBZAZTESA-N,8,2.9,5,1,NA,NA,NA,NA,NA,NA,449,90,NA,NA,NA,NA,NA,NA,2,6
88626394,Phenylphenanthroimidazole,294.3,C21H14N2,"InChI=1S/C21H14N2/c1-2-7-15(8-3-1)21-22-19-13-12-17-16-9-5-4-6-14(16)10-11-18(17)20(19)23-21/h1-13H,(H,22,23)",C1=CC=C(C=C1)C2=NC3=C(N2)C=CC4=C3C=CC5=CC=CC=C54,NAIGXIXEPKSMBJ-UHFFFAOYSA-N,2,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
88849734,e-Farnesyl acetate,264.4,C17H28O2,"InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10?,16-12+",CC(=CCCC(=CCC/C(=C/COC(=O)C)/C)C)C,ZGIGZINMAOQWLX-SKJKBLLGSA-N,2,5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
89077401,"5-[(3As,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8?/t15?,17-,18+,19-,20+,21+/m0/s1",CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O,HIFJCPQKFCZDDL-QYUAYYPJSA-N,8,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
89252947,Pantoyl-gamma-aminobutyric acid,233.26,C10H19NO5,"InChI=1S/C10H19NO5/c1-10(2,5-12)8(14)7(13)6(3-4-11)9(15)16/h6,8,12,14H,3-5,11H2,1-2H3,(H,15,16)/t6?,8-/m0/s1",CC(C)(CO)[C@H](C(=O)C(CCN)C(=O)O)O,XZGIPDMLSWFFOG-XDKWHASVSA-N,2,-3.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
89360385,"(1S,4R,5S)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid",354.31,C16H18O9,"InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12?,14+,16-/m0/s1",C1[C@@H]([C@H](C(C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O,CWVRJTMFETXNAD-DFYPWNRJSA-N,2,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
89375732,Amino-naphthalenyl 2-cyanoacrylate,238.24,C14H10N2O2,"InChI=1S/C14H10N2O2/c1-9(8-15)14(17)18-13-11-5-3-2-4-10(11)6-7-12(13)16/h2-7H,1,16H2",C=C(C#N)C(=O)OC1=C(C=CC2=CC=CC=C21)N,CWRMTQWLCVLELB-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
89508569,Jegosapogenol A,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19?,20?,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1",C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)C)C)(C)C)O,AYDKOFQQBHRXEW-INDJYRKTSA-N,4,4.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
89528182,alpha-Cyperone;(+)-alpha-Cyperone,218.33,C15H22O,"InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12?,15-/m0/s1",CC1=C2CC(CC[C@]2(CCC1=O)C)C(=C)C,KUFXJZXMWHNCEH-CVRLYYSRSA-N,3,3.8,2,NA,NA,2,NA,3,NA,NA,161,NA,NA,161,NA,241,NA,NA,3,7
89532783,Unii-3K6270MG59,183.27,C9H13NOS,"InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1",CNC[C@H]1C2=C(CCO1)C=CS2,ABDDQTDRAHXHOC-QMMMGPOBSA-N,5,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
89578867,"(1R,15S)-17-Ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene",310.4,C20H26N2O,"InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13?,17-,20?/m0/s1",CCC1C[C@H]2C[C@@H]3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC,HSIBGVUMFOSJPD-WBPAKMTCSA-N,11,3.9,2,NA,1,1,NA,8,2,NA,130,NA,65,65,NA,520,130,NA,5,14
89624207,"(2S)-2-[4-[4-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one",1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20?,21?,22?,23?,24?,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,41+,42?,43?,44?,45?,49+,50+,51?,52?/m1/s1",CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)[C@H](C(C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-ARMLCFENSA-N,11,0.6,3,NA,4,6,NA,9,NA,NA,196,NA,262,393,NA,589,NA,NA,4,22
89668069,Coumarin 10,257.329,C16H19NO2,"InChI=1S/C16H19NO2/c1-10-8-14(18)19-16-12-5-3-7-17-6-2-4-11(15(12)17)9-13(10)16/h9-10H,2-8H2,1H3",CC1CC(=O)OC2=C1C=C3CCCN4C3=C2CCC4,ZXGMMHMAGOAFGQ-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
89683805,Enasidenib,473.4,C19H17F6N7O,"InChI=1S/C19H17F6N7O/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32)",CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O,DYLUUSLLRIQKOE-UHFFFAOYSA-N,12,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
89706867,PDE5-IN-6c,420.9,C23H21ClN4O2,"InChI=1S/C23H21ClN4O2/c1-14(29)28-8-7-21-18(13-28)23(17-9-15(11-25)3-5-20(17)27-21)26-12-16-4-6-22(30-2)19(24)10-16/h3-6,9-10H,7-8,12-13H2,1-2H3,(H,26,27)",CC(=O)N1CCC2=NC3=C(C=C(C=C3)C#N)C(=C2C1)NCC4=CC(=C(C=C4)OC)Cl,YLBRHUHHQIYMSH-UHFFFAOYSA-N,7,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
89741565,"2-(4-Ethyl-6-methylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-7-(1-methylpiperidin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one",416.5,C24H28N6O,"InChI=1S/C24H28N6O/c1-5-19-22-11-21(27-30(22)13-16(3)25-19)20-12-23(31)29-14-18(10-15(2)24(29)26-20)17-6-8-28(4)9-7-17/h10-14,17H,5-9H2,1-4H3",CCC1=NC(=CN2C1=CC(=N2)C3=CC(=O)N4C=C(C=C(C4=N3)C)C5CCN(CC5)C)C,GYFRQCMDLBNZSF-UHFFFAOYSA-N,5,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
89777239,"5-Amino-N-(3-fluoro-4-methoxybenzyl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide",360.4,C17H17FN4O2S,"InChI=1S/C17H17FN4O2S/c1-8-9(2)21-22-17-13(8)14(19)15(25-17)16(23)20-7-10-4-5-12(24-3)11(18)6-10/h4-6H,7,19H2,1-3H3,(H,20,23)",CC1=C(N=NC2=C1C(=C(S2)C(=O)NCC3=CC(=C(C=C3)OC)F)N)C,VFNHDIWHQGVWLL-UHFFFAOYSA-N,7,3,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,NA,NA,NA,2,2
89780278,Dibenzocyclooctyne,204.27,C16H12,"InChI=1S/C16H12/c1-2-8-14-10-4-6-12-16(14)15-11-5-3-9-13(15)7-1/h3-6,9-12H,1,7H2",C1CC2=CC=CC=C2C3=CC=CC=C3C#C1,ZUHQCDZJPTXVCU-UHFFFAOYSA-N,1,4.2,1,NA,NA,NA,NA,2,NA,NA,74,NA,NA,NA,NA,148,NA,NA,2,3
89815618,1-Trifluoromethoxyphenyl-3-(1-propionylpiperidin-4-yl) urea,361.36,C16H22F3N3O3,"InChI=1S/C16H22F3N3O3/c1-2-13(23)22-10-6-12(7-11-22)20-14(24)21-15(25-16(17,18)19)8-4-3-5-9-15/h3-5,8,12H,2,6-7,9-11H2,1H3,(H2,20,21,24)",CCC(=O)N1CCC(CC1)NC(=O)NC2(CC=CC=C2)OC(F)(F)F,YTBWXRXIRPVHMH-UHFFFAOYSA-N,2,2.4,3,1,NA,NA,NA,1,NA,NA,232,77,NA,NA,NA,77,NA,NA,3,5
89909462,"(13S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol",576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21?,26?,27?,29?,30-/m0/s1",C1C(C(OC2=C1C(=CC3=C2C4C([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-AHGHQTTGSA-N,4,2.4,2,NA,NA,NA,NA,NA,NA,NA,159,NA,NA,NA,NA,NA,NA,NA,1,2
90027494,"8-((S)-1-(8-(Trifluoromethyl)-7-((1s,4R)-4-(trifluoromethyl)cyclohexyloxy)naphthalen-2-yl)ethyl)-8-azabicyclo[3.2.1]octane-3-carboxylic acid",543.5,C28H31F6NO3,"InChI=1S/C28H31F6NO3/c1-15(35-20-7-8-21(35)13-18(12-20)26(36)37)17-3-2-16-4-11-24(25(23(16)14-17)28(32,33)34)38-22-9-5-19(6-10-22)27(29,30)31/h2-4,11,14-15,18-22H,5-10,12-13H2,1H3,(H,36,37)/t15-,18?,19?,20?,21?,22?/m0/s1",C[C@@H](C1=CC2=C(C=C1)C=CC(=C2C(F)(F)F)OC3CCC(CC3)C(F)(F)F)N4C5CCC4CC(C5)C(=O)O,PZASAAIJIFDWSB-CKPDSHCKSA-N,2,5.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
90044747,Benzo[alpha]pyrene,200.23,C16H8,InChI=1S/C16H8/c1-2-9-4-7-13-11-6-5-10-8-14(11)12(3-1)15(9)16(10)13/h1-8H,C1=CC2=C3C(=C1)C4=C5C=CC(=C4)C3=C5C=C2,AXFBAIOSECPASO-UHFFFAOYSA-N,2,4.7,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,132,NA,132,NA,NA,2,4
90082813,CID 90082813,342.4,C17H14N2O4S,"InChI=1S/C17H14N2O4S/c1-22-13-8-14(23-2)11(9-5-3-4-6-10(9)13)7-12-15(20)18-17(24)19-16(12)21/h3-8H,1-2H3,(H2,18,19,20,21,24)",COC1=CC(=C(C2=CC=CC=C21)C=C3C(=O)NC(=S)NC3=O)OC,JHOPCCOYRKEHQU-UHFFFAOYSA-N,2,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
90111638,2-(4-((2-(3-Chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl)methyl)phenyl)acetic acid,405.8,C21H15ClF3NO2,"InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)",C1=CC(=CC(=C1)Cl)C2=NC(=CC(=C2)CC3=CC=C(C=C3)CC(=O)O)C(F)(F)F,LTSUMTMGJHPGFX-UHFFFAOYSA-N,6,5.4,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
90125683,(R)-Methysticin,274.27,C15H14O5,"InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2-",COC1=CC(=O)OC(C1)/C=C\\C2=CC3=C(C=C2)OCO3,GTEXBOVBADJOQH-RQOWECAXSA-N,6,2.4,3,NA,NA,NA,NA,1,NA,NA,231,NA,NA,NA,NA,77,NA,NA,2,4
90195525,beta-Methyl amino alanine,118.13,C4H10N2O2,"InChI=1S/C4H10N2O2/c1-2-3(6-5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1",CC[C@@H](C(=O)O)NN,AJYLWDRNNNHBEV-VKHMYHEASA-N,2,-2.7,2,5,NA,1,NA,6,2,1,169,423,NA,85,NA,508,169,85,6,17
90384115,"(1S,5R,6S,10R,11S,15R,16S,20R,21S,25R,26S,30R,31S,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol",1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36?,37?,38?,39?,40?,41?,42?/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H](C(O1)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O[C@@H]8[C@H](OC(O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-VOXAOYDDSA-N,8,-15,37,3,2,19,NA,35,3,NA,1885,153,102,968,NA,1783,153,NA,6,99
90395752,"7-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-6-Methoxy-2-Methyl-4-(Quinolin-4-Yl)-9h-Pyrimido[4,5-B]indole",435.5,C26H21N5O2,"InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)",CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)NC4=NC(=NC(=C34)C5=CC=NC6=CC=CC=C56)C)OC,AEANZCXROGPSBY-UHFFFAOYSA-N,9,5.2,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,59,NA,1,1
90408860,"(S)-(3-Fluoro-2-(trifluoromethyl)pyridin-4-yl)(1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-1H-[1,2,3]triazolo[4,5-c]pyridin-5(4H)-yl)methanone",425.3,C17H12F5N7O,"InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1",C[C@H]1CC2=C(CN1C(=O)C3=C(C(=NC=C3)C(F)(F)F)F)N=NN2C4=NC=C(C=N4)F,LMDWZBQISRTEBH-QMMMGPOBSA-N,9,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
90409366,"(r)-(2-Chloro-3-(trifluoromethyl)phenyl)(1-(5-fluoropyrimidin-2-yl)-4-methyl-1,4,6,7-tetrahydro-5h-[1,2,3]triazolo[4,5-c]pyridin-5-yl)methanone",440.8,C18H13ClF4N6O,"InChI=1S/C18H13ClF4N6O/c1-9-15-13(29(27-26-15)17-24-7-10(20)8-25-17)5-6-28(9)16(30)11-3-2-4-12(14(11)19)18(21,22)23/h2-4,7-9H,5-6H2,1H3/t9-/m1/s1",C[C@@H]1C2=C(CCN1C(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl)N(N=N2)C4=NC=C(C=N4)F,CWFVVQFVGMFTBD-SECBINFHSA-N,9,3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
90420193,Ziritaxestat,588.7,C30H33FN8O2S,"InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3",CCC1=C(N2C=C(C=C(C2=N1)C)N3CCN(CC3)CC(=O)N4CC(C4)O)N(C)C5=NC(=C(S5)C#N)C6=CC=C(C=C6)F,REQQVBGILUTQNN-UHFFFAOYSA-N,12,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
90443403,"6-Aminobenzo[d]thiazole-2,7-dicarbonitrile",200.22,C9H4N4S,"InChI=1S/C9H4N4S/c10-3-5-6(12)1-2-7-9(5)14-8(4-11)13-7/h1-2H,12H2",C1=CC2=C(C(=C1N)C#N)SC(=N2)C#N,IOKGSBLCHJSDRC-UHFFFAOYSA-N,2,2,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
90467300,4-Acetyl-1-(4-amino-3-imidazole-1-yl-phenyl)piperazine,285.34,C15H19N5O,"InChI=1S/C15H19N5O/c1-12(21)18-6-8-19(9-7-18)13-2-3-14(16)15(10-13)20-5-4-17-11-20/h2-5,10-11H,6-9,16H2,1H3",CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)N)N3C=CN=C3,MUGPCDYPUGZGBK-UHFFFAOYSA-N,4,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
90470438,"(1R,2R,3R,7R,9S,10R,11S,12S)-3,10,11-Trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one",312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11+,12+,13+,14-,15+/m1/s1",CC1=C[C@@H]2[C@]([C@H](C1=O)O)([C@@]3([C@@H]([C@H]([C@@H]([C@@]34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-NLQGNSOMSA-N,9,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
90470449,"[(1S)-1-[(1R,5R,6S,9S,11S,12R,14R)-9,12-Dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate",538.7,C31H42N2O6,"InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29-,30-,31-/m0/s1",CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C,ISNYUQWBWALXEY-KQSRDXMQSA-N,7,1.6,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
90470563,Methyl 4-[(2R)-6-methyl-4-oxoheptan-2-yl]benzoate,262.34,C16H22O3,"InChI=1S/C16H22O3/c1-11(2)9-15(17)10-12(3)13-5-7-14(8-6-13)16(18)19-4/h5-8,11-12H,9-10H2,1-4H3/t12-/m1/s1",C[C@H](CC(=O)CC(C)C)C1=CC=C(C=C1)C(=O)OC,HWGXPHSUTYGITL-GFCCVEGCSA-N,2,3.3,1,NA,NA,NA,NA,3,NA,NA,60,NA,NA,NA,NA,180,NA,NA,2,4
90470831,"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",622.6,C29H34O15,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,DUXQKCCELUKXOE-CVACCJHASA-N,3,-0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
90472028,Humic acid,227.17,C9H9NO6,"InChI=1S/C9H9NO6/c11-7(12)6-4-1-2-5(3-4)9(6,8(13)14)10(15)16/h1-2,4-6H,3H2,(H,11,12)(H,13,14)",C1C2C=CC1C(C2C(=O)O)(C(=O)O)[N+](=O)[O-],QJZYHAIUNVAGQP-UHFFFAOYSA-N,8,0,1,1,NA,NA,NA,2,NA,NA,58,58,NA,NA,NA,115,NA,NA,3,4
90472060,Lixisenatide,4858,C215H347N61O65S,InChI=1S/C215H347N61O65S/c1-16-115(10)173(210(337)256-141(68-74-170(299)300)194(321)261-148(94-122-98-232-126-50-24-23-49-124(122)126)199(326)258-143(89-111(2)3)196(323)247-134(58-32-40-83-223)189(316)262-149(96-160(226)285)180(307)235-100-161(286)233-104-165(290)274-85-42-60-156(274)207(334)267-154(108-280)206(333)265-151(105-277)181(308)237-101-162(287)239-117(12)213(340)276-87-44-62-158(276)214(341)275-86-43-61-157(275)208(335)268-153(107-279)204(331)249-132(56-30-38-81-221)187(314)246-131(55-29-37-80-22,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C,XVVOERDUTLJJHN-IAEQDCLQSA-N,10,-30.8,14,1,NA,9,NA,13,NA,NA,860,61,NA,553,NA,799,NA,NA,4,37
90472490,"[(1S,3R,6S,8R,11S,12R,15R,16R)-7,7,11,16-Tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",616.9,C41H60O4,"InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34-,35+,38-,39+,40-,41+/m1/s1",C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]34[C@]2(CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,ZIWPYEIAPMTNTE-WRABICDASA-N,7,12.6,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
90473752,Lividic acid,500.5,C27H32O9,"InChI=1S/C27H32O9/c1-4-6-8-10-16(28)12-15-13-19(34-3)23(30)25-21(15)27(33)35-20-14-18(29)22(26(31)32)17(24(20)36-25)11-9-7-5-2/h13-14,29-30H,4-12H2,1-3H3,(H,31,32)",CCCCCC1=C(C(=CC2=C1OC3=C(C(=CC(=C3O)OC)CC(=O)CCCCC)C(=O)O2)O)C(=O)O,YFNNJORBJZUGCV-UHFFFAOYSA-N,3,6.2,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
90473812,"(2R,4S,5R,7R,10R,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol",359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13?,14+,15-,16-,17+,18-,19-,20+,21?,22?/m1/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC([C@H]31)C56[C@H]4C[C@@H]([C@H](C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-NHLCJFAYSA-N,2,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
90474101,"[(2S,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25+,26?,27+,28+,29?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@H](C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O,FBSKJMQYURKNSU-ATNHWWIESA-N,4,-0.5,11,NA,NA,2,NA,10,NA,NA,703,NA,NA,128,NA,639,NA,NA,3,23
90474206,11-Dehydrosinulariolide,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-6-5-10-20(4)17(23-20)12-15-9-11-19(3,16(21)8-7-13)24-18(22)14(15)2/h6,15,17H,2,5,7-12H2,1,3-4H3/b13-6-/t15-,17+,19-,20+/m1/s1",C/C/1=C/CC[C@]2([C@@H](O2)C[C@H]3CC[C@](C(=O)CC1)(OC(=O)C3=C)C)C,BCEKDLJRXSZZRB-FPTYZNIUSA-N,3,3,1,NA,NA,3,NA,3,NA,NA,85,NA,NA,254,NA,254,NA,NA,3,7
90475062,"(3R,4S,5S,6R)-4-[[(1R,3R,4R,5S,8S)-4,8-Dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol",324.28,C12H20O10,"InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6+,7-,8-,9+,10+,11?,12-/m1/s1",C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)O)O,JWMBOBQNPBCYER-YCSXVPLMSA-N,3,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
90475112,4-Chloro-N-[(2S)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide,406.9,C25H27ClN2O,"InChI=1S/C25H27ClN2O/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29)/t17-,23-,24?/m0/s1",C[C@@H](C1=CC=CC2=CC=CC=C21)N[C@H]3CCCCC3NC(=O)C4=CC=C(C=C4)Cl,YTFUQWWKTIWYEY-NVQCTNQPSA-N,4,5.9,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
90475902,beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-D-Glcp,707.6,C26H45NO21,"InChI=1S/C26H45NO21/c1-6(32)27-11-22(48-25-18(39)14(35)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)46-21-10(5-31)45-26(19(40)16(21)37)47-20-9(4-30)42-23(41)17(38)15(20)36/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13+,14+,15-,16-,17-,18-,19-,20-,21+,22-,23?,24+,25+,26+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O,HCXIEPLIUZXCMD-NLFJORDCSA-N,3,-8.5,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,76,NA,76,76,NA,3,3
90477445,"4-Carboxy-2,6-dinitrophenyllysine",356.29,C13H16N4O8,"InChI=1S/C13H16N4O8/c14-4-2-1-3-8(13(20)21)15-11-9(16(22)23)5-7(12(18)19)6-10(11)17(24)25/h5-6,8,15H,1-4,14H2,(H,18,19)(H,20,21)/t8-/m0/s1",C1=C(C=C(C(=C1[N+](=O)[O-])N[C@@H](CCCCN)C(=O)O)[N+](=O)[O-])C(=O)O,WMSPZRZYIGOEDS-QMMMGPOBSA-N,3,-0.9,1,NA,NA,1,NA,1,NA,NA,84,NA,NA,84,NA,84,NA,NA,3,3
90478421,Penicillin S,378.9,C14H19ClN2O4S2,"InChI=1S/C14H19ClN2O4S2/c1-7(15)4-5-22-6-8(18)16-9-11(19)17-10(13(20)21)14(2,3)23-12(9)17/h4,9-10,12H,5-6H2,1-3H3,(H,16,18)(H,20,21)/t9-,10+,12-/m1/s1",CC(=CCSCC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)Cl,ADIHZDIWDRJIOQ-JFGNBEQYSA-N,4,2.4,2,3,NA,NA,NA,NA,NA,NA,96,144,NA,NA,NA,NA,NA,NA,2,5
90478901,"Panamine, 21-ormosanin-20-yl-",631,C40H66N6,"InChI=1S/C40H66N6/c1-3-17-44-24-39(22-28(32(44)11-1)20-26-8-6-16-41-36(26)39)34-13-5-10-31(42-34)30-14-15-35-40-23-29(33-12-2-4-18-45(33)25-40)21-27-9-7-19-46(37(27)40)38(30)43-35/h26-38,41-43H,1-25H2/t26-,27-,28+,29-,30?,31?,32+,33+,34+,35-,36+,37+,38-,39+,40+/m0/s1",C1CCN2C[C@]3(C[C@H]([C@H]2C1)C[C@H]4[C@H]3NCCC4)[C@H]5CCCC(N5)C6CC[C@H]7[C@]89C[C@H](C[C@H]1[C@H]8N([C@@H]6N7)CCC1)[C@H]1CCCCN1C9,AALLVKSRUNOPFP-JGPWTZGGSA-N,3,5.5,2,NA,NA,NA,NA,3,NA,NA,143,NA,NA,NA,NA,214,NA,NA,2,5
90479276,Unii-2Z504YT5AG,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23-,24+,28+,31?,35+,37?,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6C[C@@H]7C([C@H](CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-MVVGXNPNSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
90479372,Martinostat,354.5,C22H30N2O2,"InChI=1S/C22H30N2O2/c1-24(14-17-4-2-16(3-5-17)6-7-21(25)23-26)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h2-7,18-20,26H,8-15H2,1H3,(H,23,25)/b7-6+",CN(CC1=CC=C(C=C1)/C=C/C(=O)NO)CC23CC4CC(C2)CC(C4)C3,WNIDBXBLQFPAJA-VOTSOKGWSA-N,7,3.9,1,NA,NA,NA,NA,2,NA,NA,87,NA,NA,NA,NA,173,NA,NA,2,3
90479374,Brimapitide,3822.4,C164H286N66O40,InChI=1S/C164H286N66O40/c1-84(2)77-106(217-139(254)108(79-89-33-10-9-11-34-89)220-146(261)112-48-28-72-226(112)153(268)105(55-58-119(171)236)216-148(263)123(86(5)6)222-147(262)115-51-29-73-227(115)151(266)103(45-25-69-199-163(188)189)214-142(257)110(83-231)221-137(252)100(53-56-117(169)234)202-126(241)90(168)80-122(239)240)138(253)219-109(81-120(172)237)140(255)218-107(78-85(3)4)141(256)223-124(87(7)232)149(264)224-125(88(8)233)155(270)229-75-31-50-114(229)144(259)212-99(44-24-68-198-162(186)187)135(250)213,C[C@@H]([C@H](C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)N3CCC[C@@H]3C(=O)N4CCC[C@@H]4C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@H]6CCCN6C(=O)[C@@H](CCC(=O)N)NC(=O)[C@@,BAAXVYBAMNDCIB-BMCUWHFPSA-N,5,-20.9,2,NA,NA,NA,NA,2,NA,NA,164,NA,NA,NA,NA,164,NA,NA,2,4
90479675,Glabrolide,468.7,C30H44O4,"InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1",C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O,SSHDNSCEQSPWIM-FVTWEACWSA-N,4,5.9,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
90479750,"[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29?,30?,33+,34-,35+,36+,37-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]1[C@@](C(C23)OC)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C,XLTANAWLDBYGFU-FXNNDXAGSA-N,0,1,3,1,NA,1,NA,1,NA,NA,229,76,NA,76,NA,76,NA,NA,4,6
90479758,"(2R)-2-Hydroxy-3-[(2R,6R,11R)-11-hydroxy-2-[(E,2R)-4-[(2'R,4R,6S)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31?,32+,33?,34-,35-,36-,37+,38?,39?,41-,42+,43+,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H](C3C(=C)[C@H](C4C(O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=C[C@@]7(O6)[C@@H](CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-QRJUTTKYSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
90479772,(3R)-3-(Benzyloxy)-D-aspartic acid,239.22,C11H13NO5,"InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m1/s1",C1=CC=C(C=C1)CO[C@H]([C@H](C(=O)O)N)C(=O)O,BYOBCYXURWDEDS-RKDXNWHRSA-N,3,-2.4,2,1,2,NA,NA,2,NA,NA,154,77,154,NA,NA,154,NA,NA,4,7
90479782,Tertiapin-Q,2452,C106H175N35O24S4,InChI=1S/C106H175N35O24S4/c1-10-55(6)83-103(163)139-84(56(7)11-2)104(164)140-85(57(8)12-3)105(165)141-40-24-32-78(141)102(162)133-71(43-60-47-118-53-122-60)96(156)128-68(33-34-79(112)142)92(152)135-75-50-168-169-51-76(136-94(154)69(41-54(4)5)129-87(147)58(9)111)100(160)132-73(45-81(114)144)98(158)137-77(101(161)131-72(44-80(113)143)97(157)127-67(93(153)138-83)31-23-39-119-106(116)117)52-167-166-49-74(88(148)121-48-82(145)123-64(28-16-20-36-108)89(149)124-63(86(115)146)27-15-19-35-107)134-91(151)66(30-18-22-,CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC4=CNC5=CC=CC=C54)CCCCN)CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)N)CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)CCC(=O)N)CC6=CNC=N6)[C@@H](C)CC)[C@@H](C)CC,GMZAXHIZSCRCHM-MIPBWYARSA-N,6,-6.3,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
90479798,"(2S,3S)-2-[4-[4-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S)-4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one",1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20?,21?,22?,23?,24?,27+,28?,30?,31?,32?,33?,34+,35?,36?,37?,41+,42?,43?,44?,45?,49+,50+,51?,52?/m1/s1",CC1C(C(C[C@@H](O1)OC2=CC3=CC4=C(C(=O)[C@H]([C@@H](C4)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC5CC(C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)(C)O)C(=C3C(=C2C)O)O)OC8CC(C(C(O8)C)O)O)O,CFCUWKMKBJTWLW-YZCDWGPJSA-N,10,0.6,3,NA,4,6,NA,9,NA,NA,196,NA,262,393,NA,589,NA,NA,4,22
90479800,Hemokinin 1 (mouse),1413.7,C61H100N22O15S,"InChI=1S/C61H100N22O15S/c1-32(2)27-42(55(95)76-38(49(64)89)22-26-99-4)75-47(88)30-74-51(91)43(29-35-16-18-36(86)19-17-35)80-56(96)44(28-34-11-6-5-7-12-34)81-53(93)41(20-21-46(63)87)78-52(92)39(14-9-24-72-60(67)68)79-58(98)48(33(3)85)83-54(94)40(15-10-25-73-61(69)70)77-57(97)45(31-84)82-50(90)37(62)13-8-23-71-59(65)66/h5-7,11-12,16-19,32-33,37-45,48,84-86H,8-10,13-15,20-31,62H2,1-4H3,(H2,63,87)(H2,64,89)(H,74,91)(H,75,88)(H,76,95)(H,77,97)(H,78,92)(H,79,98)(H,80,96)(H,81,93)(H,82,90)(H,83,94)(H4,65,66,71)(H4",C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)N)O,ZOLDEMZLDJFVRY-RULPZMNSSA-N,2,-5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
90479802,H-D-Phe-Cys(1)-Tyr-D-Trp-Arg-Thr-DL-Pen(1)-Thr-NH2,1104.3,C51H69N13O11S2,"InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41?/m1/s1",C[C@H]([C@H]1C(=O)NC(C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,OFMQLVRLOGHAJI-KOFBULAQSA-N,2,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
90479803,TI-Jip,1341.6,C61H104N20O14,"InChI=1S/C61H104N20O14/c1-32(2)28-41(51(87)74-40(49(65)85)30-36-16-8-7-9-17-36)75-53(89)43(31-46(64)84)76-52(88)42(29-33(3)4)77-56(92)47(34(5)82)79-57(93)48(35(6)83)78-55(91)45-22-15-27-81(45)59(95)39(20-13-25-71-61(68)69)73-50(86)38(19-10-11-23-62)72-54(90)44-21-14-26-80(44)58(94)37(63)18-12-24-70-60(66)67/h7-9,16-17,32-35,37-45,47-48,82-83H,10-15,18-31,62-63H2,1-6H3,(H2,64,84)(H2,65,85)(H,72,90)(H,73,86)(H,74,87)(H,75,89)(H,76,88)(H,77,92)(H,78,91)(H,79,93)(H4,66,67,70)(H4,68,69,71)/t34-,35-,37+,38+,39+,4",C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)N)O,BWQKOFMNXWAKES-QHYOMBHZSA-N,2,-4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
90479805,Ctop,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27-,33-,35+,36+,37-,38+,39+,40+,41?/m1/s1",C[C@H]([C@H]1C(=O)NC(C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,PZWWYAHWHHNCHO-KOFBULAQSA-N,3,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
90479819,"(1R,3R,6R,7S,8S,10R,12R,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11?,15+,17+,18?,19-,20-/m1/s1",C[C@@H]1C(=O)OC2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-REVVDZANSA-N,5,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
90488708,H-Gln-Val-Pro-Ser-Arg-Pro-Asn-Arg-Ala-Pro-OH,1121.3,C47H80N18O14,"InChI=1S/C47H80N18O14/c1-23(2)35(62-36(69)25(48)14-15-33(49)67)44(77)64-19-7-12-31(64)41(74)61-29(22-66)39(72)59-27(10-5-17-56-47(53)54)43(76)63-18-6-11-30(63)40(73)60-28(21-34(50)68)38(71)58-26(9-4-16-55-46(51)52)37(70)57-24(3)42(75)65-20-8-13-32(65)45(78)79/h23-32,35,66H,4-22,48H2,1-3H3,(H2,49,67)(H2,50,68)(H,57,70)(H,58,71)(H,59,72)(H,60,73)(H,61,74)(H,62,69)(H,78,79)(H4,51,52,55)(H4,53,54,56)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,35-/m0/s1",C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)N,LHQOQXYEPUSHJL-LNIRUYPRSA-N,3,-9.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
90488715,H-Phe-Cys(1)-Phe-Trp-Lys-Thr-Cys(1)-Thr-ol,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34+,36+,37+,38+,39-,40+,41+,42+/m1/s1",C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O,DEQANNDTNATYII-XOEBDJBESA-N,8,1,10,3,NA,5,NA,6,2,NA,431,129,NA,216,NA,259,86,NA,5,26
90488724,H-D-Pyr-Leu-D-Tyr-Glu-Asn-Lys-D-Pro-Arg-Arg-D-Pro-Tyr-D-Ile-Leu-OH,1672.9,C78H121N21O20,"InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(",CC[C@@H](C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]5CCC(=O)N5,PCJGZPGTCUMMOT-IMEZQUPBSA-N,3,-3.7,40,11,15,74,1,34,14,1,2017,555,756,3731,50,1714,706,50,8,190
90488731,"Nogo Extracellular Peptide, 1-40",4625,C206H324N56O65,InChI=1S/C206H324N56O65/c1-23-104(15)163(258-169(292)109(20)226-174(297)126(59-67-148(210)272)240-201(324)166(107(18)26-4)261-199(322)160(101(9)10)255-153(277)92-223-171(294)120(41-30-33-75-207)230-186(309)138(86-115-51-57-119(271)58-52-115)249-202(325)165(106(17)25-3)260-182(305)121(228-111(22)268)44-36-78-220-205(215)216)200(323)241-128(61-69-150(212)274)178(301)232-123(43-32-35-77-209)176(299)251-144(95-265)195(318)247-140(89-159(288)289)190(313)234-125(62-70-154(278)279)172(295)222-91-152(276)229-141(87,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC1=CNC=N1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC,OLEKMOOQFWTQGD-SJQNMCRDSA-N,2,-18.5,2,NA,NA,3,NA,NA,1,NA,151,NA,NA,226,NA,NA,75,NA,3,6
90488742,Difopein,6387,C273H424N76O89S6,InChI=1S/C273H424N76O89S6/c1-122(2)79-160(233(399)313-159(271(437)438)63-66-206(366)367)305-202(360)110-287-216(382)134(25)299-218(384)136(27)295-198(356)108-291-259(425)190-55-43-73-346(190)267(433)181(87-130(17)18)333-255(421)186(116-439)338-231(397)157(67-77-443-35)309-245(411)172(93-196(275)354)314-221(387)139(30)302-227(393)155(61-64-204(362)363)307-235(401)162(81-124(5)6)320-249(415)178(99-211(376)377)329-237(403)165(84-127(11)12)319-242(408)169(90-145-103-286-152-52-40-38-50-149(145)152)325-254(420)1,C[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC5=CNC=N5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O),NTCJKZSYQTZRQE-CSMGIIAWSA-N,4,-16.5,NA,NA,NA,5,NA,1,NA,1,NA,NA,NA,418,NA,84,NA,84,3,7
90488753,Myristoyl-Gly-Lys-Glu-Ala-Pro-Pro-Ala-Pro-Pro-Gln-Ser(PO3H2)-Pro-NH2,1464.6,C66H110N15O20P,"InChI=1S/C66H110N15O20P/c1-4-5-6-7-8-9-10-11-12-13-14-28-53(83)70-39-54(84)73-43(22-15-16-33-67)58(89)74-45(30-32-55(85)86)57(88)71-41(2)62(93)80-37-20-26-50(80)65(96)78-35-18-24-48(78)60(91)72-42(3)63(94)81-38-21-27-51(81)66(97)79-36-19-25-49(79)61(92)75-44(29-31-52(68)82)59(90)76-46(40-101-102(98,99)100)64(95)77-34-17-23-47(77)56(69)87/h41-51H,4-40,67H2,1-3H3,(H2,68,82)(H2,69,87)(H,70,83)(H,71,88)(H,72,91)(H,73,84)(H,74,89)(H,75,92)(H,76,90)(H,85,86)(H2,98,99,100)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,",CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N5CCC[C@H]5C(=O)N,JLHWBVQBEGDSEZ-LFOOZZFTSA-N,6,-2.9,2,NA,NA,1,NA,1,NA,NA,165,NA,NA,83,NA,83,NA,NA,3,4
90488758,Astressin 2B,4042,C183H307N49O53,"InChI=1S/C183H307N49O53/c1-26-30-47-106(203-151(256)107(48-34-39-70-184)204-155(260)112(53-44-75-198-181(194)195)209-169(274)125(80-96(13)14)227-179(284)182(24,87-97(15)16)231-175(280)127(82-105-89-196-91-199-105)222-170(275)126(81-104-45-32-31-33-46-104)221-174(279)132(90-233)226-168(273)124(79-95(11)12)220-173(278)130(85-143(249)250)201-103(23)234)163(268)228-146(100(20)28-3)178(283)216-120(61-69-142(247)248)164(269)229-147(101(21)29-4)177(282)215-119(60-68-141(245)246)161(266)207-109(50-36-41-72-186)153(",CCCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)N)CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@](C)(CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](C,IVIBPRHVUKMKSX-YJHXGIRISA-N,4,-15.4,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
90488786,[Arg8]-Vasopressin,1084.2,C46H65N15O12S2,"InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/t27-,28-,29+,30+,31-,32+,33-,34-/m1/s1",C1C[C@@H](N(C1)C(=O)[C@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N,KBZOIRJILGZLEJ-MCRCNMGXSA-N,3,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
90488788,Calpastatin Peptide B27-WT,3177.6,C142H230N36O44S,InChI=1S/C142H230N36O44S/c1-18-74(11)111(172-129(211)97(65-81-38-42-83(185)43-39-81)168-136(218)113(77(14)181)174-131(213)100(69-180)170-130(212)99(68-179)169-124(206)92(52-60-223-17)162-132(214)101-33-26-57-176(101)138(220)98(66-109(195)196)154-79(16)183)135(217)163-90(46-50-107(191)192)121(203)159-88(44-48-105(187)188)122(204)164-93(61-70(3)4)116(198)152-67-104(186)155-84(29-20-22-53-143)117(199)156-86(31-24-55-150-141(146)147)118(200)160-91(47-51-108(193)194)125(207)171-110(73(9)10)134(216)175-114(78(15),CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O,ZXJCOYBPXOBJMU-HSQGJUDPSA-N,4,-9.4,47,3,6,13,NA,75,1,NA,2735,175,349,757,NA,4365,58,NA,6,145
90488794,"H-Arg-Arg-Pro-Hyp-Gly-D-2Thi-Ser-D-Tic-Oic(3axi,7axi)-Arg-OH",1304.5,C59H89N19O13S,"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33?,35-,37+,38+,39+,40-,41+,42?,43+,44+,45+",C1CCC2C(C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,QURWXBZNHXJZBE-JNFYKTHFSA-N,6,-6.4,6,NA,NA,NA,NA,NA,NA,NA,336,NA,NA,NA,NA,NA,NA,NA,1,6
90488802,Conantokin-R,3098.4,C127H201N35O49S3,InChI=1S/C127H201N35O49S3/c1-15-57(8)93(116(192)142-62(13)96(172)145-69(24-16-19-36-128)99(175)137-51-89(167)144-83-52-213-214-53-84(113(189)157-82(43-63-29-31-64(163)32-30-63)117(193)162-40-23-28-85(162)126(210)211)158-109(185)80(48-86(132)164)156-115(191)92(56(6)7)159-104(180)71(148-112(83)188)26-18-21-38-130)161-111(187)81(49-87(133)165)155-108(184)78(46-67(122(202)203)123(204)205)152-102(178)72(27-22-39-136-127(134)135)147-95(171)60(11)140-105(181)75(42-54(2)3)151-106(182)76(44-65(118(194)195)119(196)19,CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)C(C)C)CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C,MJQQZSPLVNQFRB-HHXUSTKESA-N,3,-18.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
90488841,(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Acetamido-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-amino-N-[(2S)-,2169.7,C97H181N37O19,InChI=1S/C97H181N37O19/c1-50(2)40-67(76(100)137)127-89(150)72(45-55(11)12)130-82(143)64(30-23-37-114-95(105)106)122-78(139)60(26-17-19-33-98)120-79(140)62(28-21-35-112-93(101)102)123-87(148)70(43-53(7)8)129-81(142)61(27-18-20-34-99)121-80(141)63(29-22-36-113-94(103)104)124-88(149)71(44-54(9)10)131-90(151)73(46-59-47-111-49-117-59)132-91(152)74(48-135)133-77(138)57(15)118-85(146)69(42-52(5)6)128-83(144)65(31-24-38-115-96(107)108)126-92(153)75(56(13)14)134-84(145)66(32-25-39-116-97(109)110)125-86(147)68(41-51,C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)C,QTWXJKVJIKDSLC-KIZXDXQLSA-N,1,-2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
90488890,Kisspeptin 234,1295.4,C63H78N18O13,"InChI=1S/C63H78N18O13/c1-34(74-35(2)82)56(88)79-50(29-52(65)84)62(94)80-48(27-39-31-71-43-21-12-10-19-41(39)43)61(93)81-49(28-51(64)83)58(90)73-32-53(85)75-46(25-37-16-7-4-8-17-37)57(89)72-33-54(86)76-47(26-38-30-70-42-20-11-9-18-40(38)42)60(92)77-44(22-13-23-69-63(67)68)59(91)78-45(55(66)87)24-36-14-5-3-6-15-36/h3-12,14-21,30-31,34,44-50,70-71H,13,22-29,32-33H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,87)(H,72,89)(H,73,90)(H,74,82)(H,75,85)(H,76,86)(H,77,92)(H,78,91)(H,79,88)(H,80,94)(H,81,93)(H4,67,68,69)/t34-,44",C[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N)NC(=O)C,IUPKBWSKNCAQJQ-JYYYXURSSA-N,2,-1.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
90488910,Lpyfd-NH2,652.7,C33H44N6O8,"InChI=1S/C33H44N6O8/c1-19(2)15-23(34)33(47)39-14-6-9-27(39)32(46)38-26(17-21-10-12-22(40)13-11-21)31(45)37-25(16-20-7-4-3-5-8-20)30(44)36-24(29(35)43)18-28(41)42/h3-5,7-8,10-13,19,23-27,40H,6,9,14-18,34H2,1-2H3,(H2,35,43)(H,36,44)(H,37,45)(H,38,46)(H,41,42)/t23-,24-,25-,26-,27-/m0/s1",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N)N,IZXBZWOUOODINS-IRGGMKSGSA-N,3,-2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
90488914,"(3'R,3As,4S,4'R,5'R,6R,6'R,7S,7aS)-4-[(2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13-,14-,15?,16+,17+,18-,19+,20?/m1/s1",CN[C@H]1C[C@H]([C@@H](C([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-SZNRJEGWSA-N,9,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
90488951,"(1S,14S,18R,20S,23S,28S,34R)-28-[(2R)-2,3-Dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone",788.9,C35H48N8O11S,"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16?,17-,18+,22-,23-,24+,25-,26+,35+/m0/s1",C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](NC2=O)C[C@](C)(CO)O)C)[C@H](C)O,KPKZJLCSROULON-RCGKFKHASA-N,9,-1.7,12,NA,1,4,NA,15,NA,NA,632,NA,53,211,NA,790,NA,NA,4,32
90488965,"(1S,3S,11R,14R)-14-(Hydroxymethyl)-3-[3-[[(1S,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione",710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30-,31-/m1/s1",CN1C(=O)[C@@]2(N(C(=O)[C@@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@]56C[C@]78C(=O)N([C@@](C(=O)N7[C@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO,ZRZWBWPDBOVIGQ-KIDIPURZSA-N,6,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
90488972,Cranad 2,410.3,C23H25BF2N2O2,"InChI=1S/C23H25BF2N2O2/c1-27(2)20-11-5-18(6-12-20)9-15-22-17-23(30-24(25,26)29-22)16-10-19-7-13-21(14-8-19)28(3)4/h5-17H,1-4H3",[B-]1(OC(=C/C(=C/C=C2C=CC(=[N+](C)C)C=C2)/O1)/C=C/C3=CC=C(C=C3)N(C)C)(F)F,PVXQJYXODFZTBR-UHFFFAOYSA-N,3,NULL,5,1,NA,1,NA,1,NA,NA,449,90,NA,90,NA,90,NA,NA,4,8
90489000,C200H312N62O57S6,4689,C200H312N62O57S6,InChI=1S/C200H312N62O57S6/c1-13-102(10)157-194(316)261-74-36-54-142(261)189(311)239-116(46-23-28-66-203)167(289)244-128(78-106-84-221-112-42-19-17-40-109(106)112)176(298)230-114(44-21-26-64-201)161(283)223-89-147(269)229-135-91-320-321-93-137-183(305)245-129(79-107-85-222-113-43-20-18-41-110(107)113)177(299)234-115(45-22-27-65-202)164(286)231-119(49-31-69-217-197(208)209)165(287)232-120(50-32-70-218-198(210)211)166(288)233-122(52-34-72-220-200(214)215)169(291)248-134(90-263)181(303)243-127(77-105-38-15-14-1,CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)N)C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N4)CCC(=O)O)CC(C)C)CCC(=O)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)C)CC(=O)N)CCCNC(=N)N)CC5=CNC=N5)CC(=O)O)C(=O)NC(C(C)C)C(=O)N6CCCC6C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N7CCCC7C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CCC(=O)O)CC8=CC=CC=C8)CO)CCCNC(=N)N),LICLJUGDURFZIM-UHFFFAOYSA-N,2,-26.6,2,NA,NA,4,NA,7,NA,NA,143,NA,NA,285,NA,499,NA,NA,3,13
90489002,Cyclotraxin B,1200.4,C48H73N13O17S3,"InChI=1S/C48H73N13O17S3/c1-24(62)39-46(75)58-28(6-3-4-15-49)43(72)56-29(12-13-38(67)68)41(70)52-21-37(66)55-33(48(77)78)23-81-80-22-27(50)40(69)59-32(19-35(51)64)47(76)61-16-5-7-34(61)45(74)57-30(14-17-79-2)42(71)53-20-36(65)54-31(44(73)60-39)18-25-8-10-26(63)11-9-25/h8-11,24,27-34,39,62-63H,3-7,12-23,49-50H2,1-2H3,(H2,51,64)(H,52,70)(H,53,71)(H,54,65)(H,55,66)(H,56,72)(H,57,74)(H,58,75)(H,59,69)(H,60,73)(H,67,68)(H,77,78)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,39+/m1/s1",C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)CCSC)CC(=O)N)N)C(=O)O)CCC(=O)O)CCCCN)O,JLBMMJHZUYBFGX-ZHTCEXBHSA-N,3,-9,1,NA,NA,NA,NA,3,NA,NA,84,NA,NA,NA,NA,251,NA,NA,2,4
90489010,"3-[4-[(1Z,3E,5Z)-6-[4-(Diethylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]propyl-triethylazanium",447.7,C30H45N3,"InChI=1S/C30H45N3/c1-6-32(7-2)30-20-18-28(19-21-30)16-13-11-12-14-17-29-22-25-31(26-23-29)24-15-27-33(8-3,9-4)10-5/h11-14,16-23,25-26H,6-10,15,24,27H2,1-5H3/q+2",CCN(CC)C1=CC=C(C=C1)/C=C\\C=C\\C=C/C2=CC=[N+](C=C2)CCC[N+](CC)(CC)CC,QIMSZQJQVSKLAI-UHFFFAOYSA-N,0,6.8,2,NA,NA,2,NA,2,NA,NA,140,NA,NA,140,NA,140,NA,NA,3,6
90489698,"1,3,4,6,6a,7,8,9,10,12,13,13a-Dodecahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13-,14-,15-/m1/s1",C1CCN2C[C@H]3C[C@H]([C@H]2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-KBUPBQIOSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
90656115,"N-[(2S)-3-(3,6-Dibromocarbazol-9-yl)-2-fluoropropyl]-6-methoxypyridin-2-amine",507.2,C21H18Br2FN3O,"InChI=1S/C21H18Br2FN3O/c1-28-21-4-2-3-20(26-21)25-11-15(24)12-27-18-7-5-13(22)9-16(18)17-10-14(23)6-8-19(17)27/h2-10,15H,11-12H2,1H3,(H,25,26)/t15-/m0/s1",COC1=CC=CC(=N1)NC[C@@H](CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)F,GAQWKARFCURWKO-HNNXBMFYSA-N,6,6.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
90656913,"(3Z,5Z,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16-,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C\\[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-UTRUWJARSA-N,5,6,33,3,3,30,NA,77,6,2,1767,161,161,1607,NA,4124,321,107,7,154
90657271,[1-Amino-4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-oxobutan-2-yl]-trimethylazanium,298.36,C13H24N5O3,"InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10?/m0/s1",C[N+](C)(C)C(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N,FOOBQHKMWYGHCE-RGURZIINSA-O,0,-3.5,NA,NA,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,2,2
90657292,"3,4-Dihydroxymandelic aldehyde",168.15,C8H8O4,"InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H/t8-/m0/s1",C1=CC(=C(C=C1[C@H](C=O)O)O)O,YUGMCLJIWGEKCK-QMMMGPOBSA-N,6,-0.6,3,1,NA,1,NA,2,NA,NA,273,91,NA,91,NA,182,NA,NA,4,7
90657341,4'-Demethylepipodophyllotoxin ethylidene-beta-D-glucoside,588.6,C29H32O13,"InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15?,20?,21-,22?,24-,25-,26-,27?,29+/m1/s1",C[C@@H]1OCC2C(O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3C4COC(=O)C4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O,VJJPUSNTGOMMGY-IKGNNFSTSA-N,5,0.6,1,1,NA,NA,NA,2,NA,NA,51,51,NA,NA,NA,102,NA,NA,3,4
90657964,"3-Oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxyoxan-2-yl]methoxy]propanoic acid",1361.1,C60H64O36,"InChI=1S/C60H64O36/c61-17-35-44(73)48(77)53(82)58(93-35)90-31-5-1-21(9-27(31)63)4-8-41(70)86-19-37-46(75)50(79)54(83)59(95-37)91-32-6-2-22(10-28(32)64)3-7-40(69)85-18-36-45(74)49(78)52(81)57(94-36)88-24-13-26(62)25-15-34(56(89-33(25)14-24)23-11-29(65)43(72)30(66)12-23)92-60-55(84)51(80)47(76)38(96-60)20-87-42(71)16-39(67)68/h1-15,35-38,44-55,57-61,63-66,72-84H,16-20H2,(H,67,68)/b7-3+,8-4+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1",C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)/C=C/C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC5=CC(=O)C6=CC(=C(OC6=C5)C7=CC(=C(C(=C7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O,YIGWHEBKCOWVMQ-BHKYSLMUSA-N,0,-4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
90658509,"(Z)-N,N'-(But-2-ene-2,3-diyl)diacetamide",170.21,C8H14N2O2,"InChI=1S/C8H14N2O2/c1-5(9-7(3)11)6(2)10-8(4)12/h1-4H3,(H,9,11)(H,10,12)/b6-5-",C/C(=C(\\C)/NC(=O)C)/NC(=O)C,FTTNHUULIMOCKS-WAYWQWQTSA-N,5,-0.4,1,NA,NA,NA,NA,NA,NA,NA,61,NA,NA,NA,NA,NA,NA,NA,1,1
90658963,Ginsenoside R1,933.1,C47H80O18,"InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42+,44+,45+,46+,47-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C,LLPWNQMSUYAGQI-IOGAVWHUSA-N,1,1.1,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
90659886,Schembl20742884,248.3,C11H22NO5,"InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3/p+1/t8?,9-/m1/s1",CC(CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C)O,UEFRDQSMQXDWTO-YGPZHTELSA-O,1,-0.6,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
90659973,"(2E)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,33S,35S,36S,38E)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13-,30-14-,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48?/m0/s1",C=CC[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C\\CO)/C2)/C/5=C/N6[C@H]7/C(=C\\N([C@@H]53)C8=CC=CC=C48)/[C@H]\\9C[C@H]1[C@@]7(CC[N+]1(C/C9=C/CO)CC=C)C1=CC=CC=C16,MUQUYTSLDVKIOF-BAURZYLOSA-N,7,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
90677470,"2-[2-[[5-[(4-Bromophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine",502.4,C21H24BrN7O3,"InChI=1S/C21H24BrN7O3/c1-32-17-8-4-15(5-9-17)12-28-19(26-11-10-25-18(23)24)27-20(30)29(21(28)31)13-14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H4,23,24,25)(H,26,27,30)",COC1=CC=C(C=C1)CN2C(=NC(=O)N(C2=O)CC3=CC=C(C=C3)Br)NCCN=C(N)N,IRCKZEUJNJUYCC-UHFFFAOYSA-N,6,1.4,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
90792276,1-[2-Thiazol-5-yl-(2-aminoethyl)]-4-n-propylpiperazine,254.4,C12H22N4S,"InChI=1S/C12H22N4S/c1-2-3-15-4-6-16(7-5-15)9-11(13)12-8-14-10-17-12/h8,10-11H,2-7,9,13H2,1H3",CCCN1CCN(CC1)CC(C2=CN=CS2)N,VINIFEAXTRDFJK-UHFFFAOYSA-N,1,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
90797856,"(1R,2R,3R)-5-[2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/t20-,24-,25+,26-,27-,28-,30-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-NHGKKTCZSA-N,6,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
90798921,"(4R,6R,8R)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14-,15-/m1/s1",C[C@@H]1C[C@@H]2[C@H](O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-DFKRKDTASA-N,6,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
90843149,Bilineal,326.4,C20H14N4O,"InChI=1S/C20H14N4O/c25-13-20-8-7-19(24-20)12-18-6-5-17(23-18)11-16-4-3-15(22-16)10-14-2-1-9-21-14/h1-13,24H",C1=CC(=CC2=NC(=CC3=NC(=CC4=CC=C(N4)C=O)C=C3)C=C2)N=C1,CQJBDROUAKRUDP-UHFFFAOYSA-N,2,1.1,1,NA,NA,1,NA,NA,NA,NA,70,NA,NA,70,NA,NA,NA,NA,2,2
90867011,"5,7,8-Trimethyl-1,4-benzoxazine",175.23,C11H13NO,"InChI=1S/C11H13NO/c1-7-6-8(2)10-11(9(7)3)13-5-4-12-10/h4,6H,5H2,1-3H3",CC1=CC(=C2C(=C1C)OCC=N2)C,PFITTXFZSKDPEQ-UHFFFAOYSA-N,1,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
90960799,"1-[3-Azido-5-(azidomethyl)benzyl]-1,2,3,4-tetrahydroisoquinoline",319.4,C17H17N7,"InChI=1S/C17H17N7/c18-23-21-11-13-7-12(8-15(9-13)22-24-19)10-17-16-4-2-1-3-14(16)5-6-20-17/h1-4,7-9,17,20H,5-6,10-11H2",C1CNC(C2=CC=CC=C21)CC3=CC(=CC(=C3)N=[N+]=[N-])CN=[N+]=[N-],VRTXPGOAADPBEQ-UHFFFAOYSA-N,1,5.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
91050611,"(n-[4,4-Bis(3-methyl-2-thienyl)-3-butenyl]-4-(methylamino)-4,5,6,7-tetrahydrobenzo[d]isoxazol-3-ol)",416.6,C22H28N2O2S2,"InChI=1S/C22H28N2O2S2/c1-14-9-12-27-20(14)16(21-15(2)10-13-28-21)6-5-11-24-22(25)19-17(23-3)7-4-8-18(19)26-24/h6,9-10,12-13,17,22-23,25H,4-5,7-8,11H2,1-3H3",CC1=C(SC=C1)C(=CCCN2C(C3=C(O2)CCCC3NC)O)C4=C(C=CS4)C,RCEGUFAKPGVDFI-UHFFFAOYSA-N,1,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
91050674,Chembl4450227,537.6,C32H31N3O5,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23-,31+,32-/m1/s1",CCCCCCOC(=O)[C@@]1(C[C@@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@]1(O2)C)CNC6=O)O,ZHEHVZXPFVXKEY-LYGOBDSISA-N,5,5.1,7,1,NA,2,NA,5,NA,NA,450,64,NA,129,NA,321,NA,NA,4,15
91053173,2-Aminoethoxy diphenylborinate,241.1,C14H16BNO2,"InChI=1S/C14H16BNO2/c16-11-12-17-18-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2",B(C1=CC=CC=C1)(C2=CC=CC=C2)OOCCN,OMUIHSAOJDGWOX-UHFFFAOYSA-N,1,NULL,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
91110640,"(1S,10S,21R)-7-Ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone",540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/t15-,17-,19-,20?/m1/s1",CC=C1C(=O)NC(C(=O)O[C@H]2CC(=O)N[C@@H](C(=O)N[C@H](CSSCCC=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-MWQPNCDWSA-N,9,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
91188455,2-Chloro-n6-(3-iodobenzyl)-n-methyl-5'-carbamoyladenosine,574.8,C19H20ClIN6O5,"InChI=1S/C19H20ClIN6O5/c1-26(6-8-3-2-4-9(21)5-8)16-10-17(25-19(20)24-16)27(7-23-10)18-12(29)11(28)14(32-18)13(30)15(22)31/h2-5,7,11-14,18,28-30H,6H2,1H3,(H2,22,31)/t11-,12+,13?,14-,18+/m0/s1",CN(CC1=CC(=CC=C1)I)C2=NC(=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)C(C(=O)N)O)O)O)Cl,ZNQCBXLLQAHXBE-LKQPMALASA-N,1,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
91320999,Octahydro-biisoquinoline,264.4,C18H20N2,"InChI=1S/C18H20N2/c1-3-7-15-13(5-1)9-11-19-17(15)18-16-8-4-2-6-14(16)10-12-20-18/h1,3,5,7-9,11,14,18,20H,2,4,6,10,12H2",C1CC=C2C(C1)CCNC2C3=NC=CC4=CC=CC=C43,GLIWZIBIBQIWCJ-UHFFFAOYSA-N,2,3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
91346901,Styryl-fluorobenzoxazole,239.24,C15H10FNO,InChI=1S/C15H10FNO/c16-15-17-14-12(7-4-8-13(14)18-15)10-9-11-5-2-1-3-6-11/h1-10H,C1=CC=C(C=C1)C=CC2=C3C(=CC=C2)OC(=N3)F,FBCOHMATDUDKES-UHFFFAOYSA-N,1,4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
91412856,"1-Methyl-4-phenyl-1,2,3,6-tetrahydrophenylpyridine",249.3,C18H19N,"InChI=1S/C18H19N/c1-18(17-9-5-6-14-19-17)12-10-16(11-13-18)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3",CC1(CCC(=CC1)C2=CC=CC=C2)C3=CC=CC=N3,FAGMEGQLONQFPO-UHFFFAOYSA-N,1,4.2,NA,1,NA,1,NA,1,NA,NA,NA,100,NA,100,NA,100,NA,NA,3,3
91440465,Phospho-proline,195.11,C5H10NO5P,"InChI=1S/C5H10NO5P/c7-5(8)4-2-1-3-6(4)12(9,10)11/h4H,1-3H2,(H,7,8)(H2,9,10,11)/t4-/m0/s1",C1C[C@H](N(C1)P(=O)(O)O)C(=O)O,SDRLIJGZABUQRL-BYPYZUCNSA-N,2,-1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
91457341,"7h-1,3-Dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide",231.21,C11H9N3O3,"InChI=1S/C11H9N3O3/c12-11(15)14-2-1-7-3-9-10(17-6-16-9)4-8(7)5-13-14/h1-5H,6H2,(H2,12,15)",C1OC2=C(O1)C=C3C=NN(C=CC3=C2)C(=O)N,VETKCGOXAJKPIJ-UHFFFAOYSA-N,1,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
91471336,2-Amino-5-(2-amino-4-methyl-5-oxo-2-imidazoline-1-yl)pentanoic acid,228.25,C9H16N4O3,"InChI=1S/C9H16N4O3/c1-5-7(14)13(9(11)12-5)4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H2,11,12)(H,15,16)",CC1C(=O)N(C(=N1)N)CCCC(C(=O)O)N,YHJMCVUKVWBNEL-UHFFFAOYSA-N,1,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91517014,Prenyloxycinnamic acid,232.27,C14H16O3,"InChI=1S/C14H16O3/c1-11(2)8-9-17-13(14(15)16)10-12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,15,16)",CC(=CCOC(=CC1=CC=CC=C1)C(=O)O)C,RSYAFPXAZBTDRM-UHFFFAOYSA-N,1,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
91542469,Bis-gamma-glutamylputrescine,346.38,C14H26N4O6,"InChI=1S/C14H26N4O6/c15-7-1-2-8-18(11(19)5-3-9(16)13(21)22)12(20)6-4-10(17)14(23)24/h9-10H,1-8,15-17H2,(H,21,22)(H,23,24)/t9-,10-/m0/s1",C(CCN(C(=O)CC[C@@H](C(=O)O)N)C(=O)CC[C@@H](C(=O)O)N)CN,IWKWVNDKYSNPKG-UWVGGRQHSA-N,1,-7.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
91582103,3-Iodothyroacetic acid,370.14,C14H11IO4,"InChI=1S/C14H11IO4/c15-12-7-9(8-14(17)18)1-6-13(12)19-11-4-2-10(16)3-5-11/h1-7,16H,8H2,(H,17,18)",C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CC(=O)O)I,JDBDXSUPAYTFGB-UHFFFAOYSA-N,4,3.2,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
91617579,Hygromycin-B,527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20+/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-SIGCQSELSA-N,2,-6.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
91617878,14-Deoxylagosin,654.8,C35H58O11,"InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14-/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1",CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C\\C=C\\C=C\\C=C\\C=C\\[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O,IMQSIXYSKPIGPD-IUIVKZSISA-N,6,3.2,12,17,NA,2,NA,38,1,NA,692,981,NA,115,NA,2192,58,NA,5,70
91664021,"10-Iodo-11h-Indolo[3,2-C]quinoline-6-Carboxylic Acid",388.16,C16H9IN2O2,"InChI=1S/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)",C1=CC=C2C(=C1)C3=C(C4=C(N3)C(=CC=C4)I)C(=N2)C(=O)O,SDRAETFVRBBLOB-UHFFFAOYSA-N,8,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
91664034,"2-[(1S,2S,3R,5S,6R)-3-(Diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15?,16-,17-,18-,21+/m0/s1",C[C@H]1[C@@]([C@H]([C@@H](O1)OC2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-NIGNBTLHSA-N,0,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
91666318,(Alginate)n,194.14,C6H10O7,"InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3-,4?,6+/m0/s1",[C@H]1([C@@H]([C@@H](OC([C@H]1O)C(=O)O)O)O)O,AEMOLEFTQBMNLQ-QTWKXLRFSA-N,3,-2.3,4,NA,NA,3,NA,4,NA,NA,212,NA,NA,159,NA,212,NA,NA,3,11
91668174,Donepezil C-11,378.5,C24H29NO3,"InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/i1-1",COC1=C(C=C2CC(C(=O)C2=C1)CC3CCN(CC3)CC4=CC=CC=C4)O[11CH3],ADEBPBSSDYVVLD-BJUDXGSMSA-N,4,4.3,1,1,NA,8,NA,NA,2,NA,83,83,NA,662,NA,NA,165,NA,4,12
91668478,"4-[(1S,2S,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/t23-,27+,36-,37+,38-/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)CC=C(C)C(=O)O)O)C)C,GEZHEQNLKAOMCA-VDMQVCGESA-N,6,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
91668531,"N-[4-(1-Oxo-1,2,3,4-Tetrahydro-5h-Pyrido[4,3-B]indol-5-Yl)butyl]acetamide",299.37,C17H21N3O2,"InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)",CC(=O)NCCCCN1C2=C(C3=CC=CC=C31)C(=O)NCC2,RYVLOOXFFIFQEN-UHFFFAOYSA-N,8,1.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
91692850,beta-D-Fructofuranosyl alpha-D-glucopyranoside,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5?,6-,7?,8+,9-,10?,11-,12?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O,CZMRCDWAGMRECN-GCGUNJLOSA-N,5,-3.7,279,113,8,62,2,220,11,NA,9073,3675,260,2016,65,7154,358,NA,7,695
91697162,"5beta-Stigmast-7-en-26-oic acid, 2beta,3beta,14,20,22,28-hexahydroxy-6-oxo-, gamma-lactone, (22R,24S,25S,28R)-",520.7,C29H44O8,"InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14?,15?,16-,17-,19-,21+,22-,23-,24?,26+,27+,28+,29+/m0/s1",CC1[C@@H](C(OC1=O)C)CC([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O,NEFYSBQJYCICOG-JRIAWJDDSA-N,3,1,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
91699518,Methyl N-(N-benzyloxycarbonyl-beta-l-aspartyl)-beta-d-glucosaminide,442.4,C19H26N2O10,"InChI=1S/C19H26N2O10/c1-29-18-14(16(25)15(24)12(8-22)31-18)21-13(23)7-11(17(26)27)20-19(28)30-9-10-5-3-2-4-6-10/h2-6,11-12,14-16,18,22,24-25H,7-9H2,1H3,(H,20,28)(H,21,23)(H,26,27)/t11-,12-,14-,15-,16-,18-/m0/s1",CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2,VOJNYENZTLYXOJ-VVZBFCDESA-N,1,-1.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
91711144,"3'-(L-alpha-Amino-p-methoxyhydrocinnamamido)-3'-deoxy-N,N-dimethyladenosine",471.5,C22H29N7O5,"InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16+,18-,22-/m0/s1",CN(C)C1=NC=NC2=C1N=CN2[C@@H]3[C@H]([C@@H]([C@@H](O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O,RXWNCPJZOCPEPQ-AVAWMZQISA-N,5,0,4,2,2,11,NA,8,1,1,199,99,99,547,NA,398,50,50,7,29
91723653,"(S,1Z,6Z)-8-Isopropyl-1-methyl-5-methylenecyclodeca-1,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8-,14-7-/t15-/m0/s1",C/C/1=C/CCC(=C)/C=C\\[C@@H](CC1)C(C)C,GAIBLDCXCZKKJE-ACWLMNNXSA-N,5,4.7,2,NA,NA,1,NA,1,NA,NA,136,NA,NA,68,NA,68,NA,NA,3,4
91740219,"4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-, (S)-",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18-,20?,21-,22?,23-,24?,25+,26?,27-/m1/s1",CC1C(C(C(C(O1)O[C@H]2[C@@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-UURCFQRRSA-N,7,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
91744425,Mitrinermin,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+",CCC1CN2CCC3(C2CC1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-DTQAZKPQSA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,996,213,NA,427,NA,569,NA,NA,4,31
91746126,Omuralide,213.23,C10H15NO4,"InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5?,6?,7-,10+/m0/s1",CC1[C@H]2[C@](C(=O)O2)(NC1=O)C(C(C)C)O,FWPWHHUJACGNMZ-OECXWRGYSA-N,3,0.7,2,NA,NA,2,NA,1,1,NA,156,NA,NA,156,NA,78,78,NA,4,6
91746147,"Cholest-4-en-26-oic acid, 7alpha-hydroxy-3-oxo",430.6,C27H42O4,"InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17-,20-,21+,22+,23-,24+,26+,27-/m1/s1",C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C,SATGKQGFUDXGAX-SLTBQWEQSA-N,2,5.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
91746156,N-Acetylneuraminic Acid Dimer,600.5,C22H36N2O17,"InChI=1S/C22H36N2O17/c1-7(27)23-14(9(29)3-10(30)20(36)37)18(35)17(34)13(6-26)40-22(21(38)39)4-11(31)15(24-8(2)28)19(41-22)16(33)12(32)5-25/h9,11-19,25-26,29,31-35H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,36,37)(H,38,39)/t9-,11+,12+,13+,14+,15-,16+,17+,18+,19?,22?/m0/s1",CC(=O)N[C@H]1[C@@H](CC(OC1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H](CO)[C@H]([C@@H]([C@@H]([C@H](CC(=O)C(=O)O)O)NC(=O)C)O)O)O,RBHZITKOXCMFCZ-LBLOFTIXSA-N,2,-6.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
91746164,Adenosine 5'-diphosphoribose,559.32,C15H23N5O14P2,"InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14+,15?/m1/s1",C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H](C(O4)O)O)O)O)O)N,SRNWOUGRCWSEMX-LWHCKINCSA-N,4,-6.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,73,NA,146,NA,NA,2,3
91746167,"[[(2R,3S,4R,5S)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20+/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-FTAFPTFXSA-N,7,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
91746179,"4-Oxo-4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12?,13?,16-,17?,18-,19-/m1/s1",C[C@@H]1CCC2[C@H]([C@@H](OC3[C@@]24C1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-XIIQFBLFSA-N,7,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
91746192,"[(1S,6S,7S,8R,9R,13R,14R,16S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28?,29+,31+,32?,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@]34C1[C@H]([C@@H](C23)OC)[C@]5([C@H]([C@@H](C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-CEWJUYEGSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
91746214,"6,9alpha-Methylene-11alpha,15S-dihydroxy-16-methyl-prosta-5E,13E-dien-18-yn-1-oic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17?,18-,19?,20-,21?/m1/s1",CC#CCC(C)[C@@H](/C=C/[C@H]1C(CC2C1C/C(=C/CCCC(=O)O)/C2)O)O,HIFJCPQKFCZDDL-JYTNZNGZSA-N,6,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
91746257,"D-Glucose, O-alpha-D-glucopyranosyl-(1->4)-O-alpha-D-glucopyranosyl-(1->4)-",504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14?,15?,16+,17-,18-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-GJSXVTDISA-N,3,-6.9,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,137,NA,NA,2,3
91746275,"1-[(2S,3S,4R,5S)-3,4-Dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid",336.21,C11H15NO9P,"InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m0/s1",C1=CC(=C[N+](=C1)[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O)C(=O)O,JOUIQRNQJGXQDC-XKNYDFJKSA-O,0,-2.7,2,NA,1,NA,NA,8,NA,NA,157,NA,78,NA,NA,628,NA,NA,3,11
91746433,NG-Amino-L-arginine,189.22,C6H15N5O2,"InChI=1S/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/t4-/m1/s1",C(C[C@H](C(=O)O)N)CN=C(N)NN,NCHSYZVVWKVWFQ-SCSAIBSYSA-N,4,-4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
91746569,"(1S,9R,13S)-5,5,9-Trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane",272.5,C20H32,"InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16?,17?,19+,20+/m0/s1",C[C@@]12CCCC(C1CC[C@]34C2CC[C@@H](C3)C(=C)C4)(C)C,ONVABDHFQKWOSV-GAIHSPJBSA-N,4,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
91746574,Neozolaniol,382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14-,15-,16?,17?,18?,19?/m1/s1",CC1=CC2C(C[C@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-DIIGPTBUSA-N,5,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
91746587,"9,19-Cyclolanost-24-en-3-ol, (3beta)-",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25-,27?,28?,29?,30?/m0/s1",CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-UIJAFBIVSA-N,5,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
91746591,"Stigmasta-7,24(28)-dien-3-ol, 4-methyl-, (3beta,4alpha,5alpha,24Z)-",426.7,C30H50O,"InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20?,21-,24?,25-,26?,27?,28-,29?,30?/m0/s1",C/C=C(/CCC(C)C1CCC2C1(CCC3C2=CC[C@@H]4C3(CC[C@@H]([C@H]4C)O)C)C)\\C(C)C,LPZCCMIISIBREI-SRRJBYSMSA-N,2,9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
91746597,"(1Ar,4R,4aR,7R,7aS,7bS)-1,1,4,7-Tetramethyldecahydro-1H-cyclopropa[e]azulen-4-ol",222.37,C15H26O,"InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9?,10-,11-,12-,13-,15-/m1/s1",CC1CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CC[C@@]2(C)O,AYXPYQRXGNDJFU-CKVZAATNSA-N,4,3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,82,NA,82,NA,NA,2,2
91746601,alpha-Chlordan,409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8?,9?/m1/s1",C1[C@@H]2[C@H]([C@@H]([C@@H]1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-GRRMHUNGSA-N,5,4.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
91746647,"(1R,9S)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13-,14?,15?/m1/s1",C1CCN2C[C@H]3C[C@H](C2C1)C=C4C3NCCC4,SKOLRLSBMUGVOY-LMRVLLHPSA-N,5,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
91746672,"(1S,5S,9S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13?,14-,15-/m0/s1",C[C@H]1CCC2[C@@H](C(=O)OC3[C@]24C1CC[C@@](O3)(OO4)C)C,BLUAFEHZUWYNDE-UCMWLNPBSA-N,7,2.8,16,5,1,2,NA,17,NA,NA,724,226,45,90,NA,769,NA,NA,5,41
91747167,Ferutinin,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21+,22+/m0/s1",CC1=CC[C@@]2(CC[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C,CYSHNJQMYORNJI-YVNJGZBMSA-N,4,4.5,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
91747826,Isocalamenediol,238.37,C15H26O2,"InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m1/s1",CC(C)[C@H]1CC[C@](C2[C@@]1(CC(=C)CC2)O)(C)O,AHNGXHRYFGQWSL-URLJDCLXSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
91748887,trans-alpha-Necrodyl acetate,196.29,C12H20O2,"InChI=1S/C12H20O2/c1-8-6-11(7-14-10(3)13)12(4,5)9(8)2/h6,9,11H,7H2,1-5H3/t9-,11+/m0/s1",C[C@H]1C(=C[C@@H](C1(C)C)COC(=O)C)C,LZTCNNXHQNNINB-GXSJLCMTSA-N,2,2.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
91750167,Isogermafurenolide,232.32,C15H20O2,"InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,12-13H,1-2,7-8H2,3-5H3/t12-,13?,15+/m0/s1",CC1=C2C[C@H]([C@](CC2OC1=O)(C)C=C)C(=C)C,IEOHWPUTLCTSCQ-RMTCENKZSA-N,2,3.5,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
91751381,Shyobunon,220.35,C15H24O,"InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12?,13?,15-/m1/s1",CC(C)C1CC[C@@](C(C1=O)C(=C)C)(C)C=C,GWHRSRIPLDHJHR-SSDMNJCBSA-N,2,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
91758817,"(2S,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-Hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",622.9,C36H62O8,"InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,33-,34+,35+,36?/m0/s1",CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C,CKUVNOCSBYYHIS-ZUHZXIPASA-N,1,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
91798609,"(6Z)-2,5-Dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11-/t12-,13-,16-,17-,19+,20+,21-,22-,23-,26?,27?/m1/s1",C1=CC(=CC=C1/C=C/C(=C/2\\C(=C(C(=O)C(C2=O)(C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O,IAVUBSCVWHLRGE-GVGFMMGQSA-N,3,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
91799043,"(1R,2R,3R,5E)-5-[(2E)-2-[(1R,3As,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12+/t20?,24-,25+,26-,27-,28-,30-/m1/s1",CC(CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-LOWFCROLSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
91800179,Dinophysistoxin 2,805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+/t26-,27+,28-,30+,31+,32+,33+,34-,35+,36-,37-,38+,39-,41-,42-,43-,44-/m1/s1",C[C@@H]1CCCO[C@@]12CCC[C@H](O2)[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,BRFKTXCAUCYQBT-KIXJXINUSA-N,5,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
91808059,Propargyl caffeamide,217.22,C12H11NO3,"InChI=1S/C12H11NO3/c1-2-7-13-12(16)6-4-9-3-5-10(14)11(15)8-9/h1,3-6,8,14-15H,7H2,(H,13,16)/b6-4+",C#CCNC(=O)/C=C/C1=CC(=C(C=C1)O)O,HLHSUNWAPXINQU-GQCTYLIASA-N,4,1.1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
91810840,N-Hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide,328.4,C18H20N2O4,"InChI=1S/C18H20N2O4/c21-11-10-20(17(22)12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(23)19-24/h1-9,21,24H,10-13H2,(H,19,23)",C1=CC=C(C=C1)CC(=O)N(CCO)CC2=CC=C(C=C2)C(=O)NO,GTFAUKGKYICUDS-UHFFFAOYSA-N,8,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91810857,"(4R)-4-[(3R,5R,6S,8S,10R,13R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17?,18?,19?,20+,21+,23-,24-/m1/s1",C[C@H](CCC(=O)O)C1CCC2[C@@]1(CCC3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-PZBLHXAHSA-N,4,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
91810863,"(1S,2R,5R,7R,9R,11R,13R,14R)-8-[4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26?,27+,28+,29-,32?,33-,36?,37-,38?,40?,42-,43-/m1/s1",CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](C([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-INGGLORSSA-N,10,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
91820153,"7-[(2S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17?,19+,21-,22+,23+,24-,25+,26?,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-BKCQJFQGSA-N,5,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
91820580,Astaxanthin dirhamnoside,889.1,C52H72O12,"InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35-,36-,39-,40-,43-,44-,45+,46+,47+,48+,49+,50+/m0/s1",C[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]2C(=O)C(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C(=O)[C@H](CC3(C)C)O[C@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)C)\\C)\\C)/C)/C)C,BTGYPRJWGLDQRP-DQLMOFESSA-N,4,8.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91824279,"7-[(3-Aminopropyl)amino]-1,1,1-Trifluoroheptane-2,2-Diol",258.279,C10H21F3N2O2,"InChI=1S/C10H21F3N2O2/c11-10(12,13)9(16,17)5-2-1-3-7-15-8-4-6-14/h15-17H,1-8,14H2",C(CCC(C(F)(F)F)(O)O)CCNCCCN,IVRAKANOVJJYCX-UHFFFAOYSA-N,3,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91824817,"3-((5-((4,6-Dimethylpyridin-2-yl)methoxy)-5-oxopentanoyl)oxy)-N,N-dimethylpropan-1-amine oxide",352.4,C18H28N2O5,"InChI=1S/C18H28N2O5/c1-14-11-15(2)19-16(12-14)13-25-18(22)8-5-7-17(21)24-10-6-9-20(3,4)23/h11-12H,5-10,13H2,1-4H3",CC1=CC(=NC(=C1)COC(=O)CCCC(=O)OCCC[N+](C)(C)[O-])C,PMZHZQKUELYBNJ-UHFFFAOYSA-N,1,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91826096,C51H64N12O12S2,1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40-,51?/m0/s1",C[C@H]1C(=O)N([C@H]2CSC([C@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-LDUXBRJQSA-N,8,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,136,NA,NA,1,2
91827005,Bacoside A3,929.1,C47H76O18,"InChI=1S/C47H76O18/c1-21(2)14-22-15-45(7,57)38-23-8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-44(28,6)46(23)19-47(38,65-22)58-20-46)62-41-37(64-39-34(55)31(52)25(17-49)60-39)36(32(53)26(18-50)61-41)63-40-35(56)33(54)30(51)24(16-48)59-40/h14,22-41,48-57H,8-13,15-20H2,1-7H3/t22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,43-,44+,45-,46-,47-/m0/s1",CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)C)(C)O)C,CDEVGTJBRPBOPH-INTDMYAHSA-N,3,2.1,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
91827019,Withanoside VI,782.9,C40H62O15,"InChI=1S/C40H62O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-34,36-37,41-48,50H,7-16H2,1-5H3/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39+,40-/m1/s1",CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)O)C,MKCYAASFWFGIJK-BWBMWEGTSA-N,4,0.3,1,1,NA,NA,NA,2,NA,NA,91,91,NA,NA,NA,182,NA,NA,3,4
91827348,"2-[[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]ethylphosphonic acid",432.28,C11H18N2O10P2S,"InChI=1S/C11H18N2O10P2S/c14-7-1-2-13(11(26)12-7)10-9(16)8(15)6(23-10)5-22-25(20,21)4-3-24(17,18)19/h1-2,6,8-10,15-16H,3-5H2,(H,20,21)(H,12,14,26)(H2,17,18,19)/t6-,8+,9+,10-/m1/s1",C1=CN(C(=S)NC1=O)[C@H]2[C@H]([C@H]([C@H](O2)COP(=O)(CCP(=O)(O)O)O)O)O,RCFKBLDZKDFBNO-DOWZNPNQSA-N,5,-4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91827435,"(3S,5S,8R,9S,10S,13S,14S,17Z)-3-Ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",329.5,C21H31NO2,"InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18-/t14-,15-,16-,17-,19-,20-,21-/m0/s1",C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\\4([C@H]3CC/C4=N/O)C)(C#C)O,FFIBGVYTWNPLPN-DVDSCGHJSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
91844434,"2-[3-[Bis(2-aminoethyl)amino]propyl]benzo[de]isoquinoline-1,3-dione",340.4,C19H24N4O2,"InChI=1S/C19H24N4O2/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25/h1-2,4-7H,3,8-13,20-21H2",C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCN(CCN)CCN,GEISPTJETONXKC-UHFFFAOYSA-N,0,0.7,4,NA,NA,NA,NA,2,NA,NA,295,NA,NA,NA,NA,148,NA,NA,2,6
91844660,"5H-Cyclopenta(d)pyrimidine-2,4-diamine, 7-(4-fluorophenyl)-6,7-dihydro-N2-(3-methoxy-4-(3-methyl-1H-1,2,4-triazol-1-yl)phenyl)-N4-methyl-, (7S)-",445.5,C24H24FN7O,"InChI=1S/C24H24FN7O/c1-14-27-13-32(31-14)20-11-8-17(12-21(20)33-3)28-24-29-22-18(15-4-6-16(25)7-5-15)9-10-19(22)23(26-2)30-24/h4-8,11-13,18H,9-10H2,1-3H3,(H2,26,28,29,30)/t18-/m0/s1",CC1=NN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(CC[C@H]4C5=CC=C(C=C5)F)C(=N3)NC)OC,NDVMOVOEROCRIO-SFHVURJKSA-N,7,4.7,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,NA,NA,NA,NA,NA,1,3
91864535,Porphyra 334,346.33,C14H22N2O8,"InChI=1S/C14H22N2O8/c1-7(18)11(13(21)22)16-9-4-14(23,6-17)3-8(12(9)24-2)15-5-10(19)20/h7,11,16-18,23H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t7-,11+,14+/m1/s1",C[C@H]([C@@H](C(=O)O)NC1=C(C(=NCC(=O)O)C[C@](C1)(CO)O)OC)O,AWCCBAPDJMUZOK-HFHAVAFHSA-N,3,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
91873173,"7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-BEDUMGIKSA-N,4,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
91873338,"Methyl (1R,15R,17R,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20+,22+/m1/s1",CC[C@@H]1C[C@@H]2C[C@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-WNSHACJQSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
91873445,"[(1S,2S,6S,10S,11R,13S,15R)-1,6-Dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-phenylacetate",466.6,C28H34O6,"InChI=1S/C28H34O6/c1-16-10-21-26(32,24(16)31)14-19(15-29)11-20-23-25(3,4)27(23,13-17(2)28(20,21)33)34-22(30)12-18-8-6-5-7-9-18/h5-11,17,20-21,23,29,32-33H,12-15H2,1-4H3/t17-,20+,21-,23-,26+,27+,28+/m1/s1",C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@@]1([C@@H]4C=C(C(=O)[C@@]4(CC(=C3)CO)O)C)O)OC(=O)CC5=CC=CC=C5,JAMGGIDPOXFRAM-GXONQLSDSA-N,4,2.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
91873479,"(4S)-4-[(1R,3S,5S,8S,9S,10R,11R,13S,14S,17R)-1,5,11,14-Tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one",586.7,C29H46O12,"InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18+,19+,21+,22-,23+,24+,25-,26-,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@@]5(C[C@H]4O)C)[C@@H]6CC(=O)OC6)O)CO)O)O)O)O,ZTFGOPUOTATSAL-HJERHWCISA-N,4,-1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,76,NA,76,NA,NA,2,2
91873711,"(1S,2R,4R,7Z,11R)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12+,13-,15-/m1/s1",C/C/1=C/CC[C@@]2([C@H](O2)[C@@H]3[C@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-LRUBABRMSA-N,7,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
91884650,beta-Sitosterol beta-D-Glucoside,576.8,C35H60O6,"InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24-,25?,26-,27?,28?,29-,30-,31+,32-,33-,34+,35-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C,NPJICTMALKLTFW-CKPBRCDESA-N,2,7.7,NA,1,NA,5,NA,5,2,NA,NA,84,NA,421,NA,421,168,NA,4,13
91884674,"(2S,3R,4R,6Ar,8aS,12aR,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid",537.1,C30H45ClO6,"InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18-,19+,20?,21+,23+,27+,28+,29-,30-/m1/s1",C[C@@]12CCC3[C@@]([C@H]1C[C@@H](C4=C2CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O)O)C,CWHJIJJSDGEHNS-JUXXGFFYSA-N,4,5.1,2,NA,1,1,NA,5,NA,NA,166,NA,83,83,NA,416,NA,NA,4,9
91884761,"(3S,6S,8R,9R,10R,12R,13R,14S,17S)-17-[(2S)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol",476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25?,27+,28-,29+,30-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-GPTSGRCOSA-N,3,5.9,1,2,NA,NA,NA,4,NA,NA,69,138,NA,NA,NA,277,NA,NA,3,7
91884958,"2,5-Dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11?/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27?/m1/s1",C1=CC(=CC=C1/C=C/C(=C2C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,IAVUBSCVWHLRGE-MFMRYLTCSA-N,3,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
91885311,"(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14S,17S)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24?,25-,26-,27+,28-,29+,30?,31+,33+,34-,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](CC3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-SWEUUKRWSA-N,4,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
91885402,Cranad-2,410.3,C23H25BF2N2O2,"InChI=1S/C23H25BF2N2O2/c1-27(2)20-11-5-18(6-12-20)9-15-22-17-23(30-24(25,26)29-22)16-10-19-7-13-21(14-8-19)28(3)4/h5-17H,1-4H3",[B-]1(OC(=CC(=CC=C2C=CC(=[N+](C)C)C=C2)O1)/C=C/C3=CC=C(C=C3)N(C)C)(F)F,PVXQJYXODFZTBR-UHFFFAOYSA-N,3,NULL,5,1,NA,1,NA,1,NA,NA,449,90,NA,90,NA,90,NA,NA,4,8
91885415,"N-(2,5-Dichlorophenyl)-4-(furan-2-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide",417.3,C21H18Cl2N2O3,"InChI=1S/C21H18Cl2N2O3/c1-11-18(21(27)25-15-10-12(22)7-8-13(15)23)20(17-6-3-9-28-17)19-14(24-11)4-2-5-16(19)26/h3,6-10,20,24H,2,4-5H2,1H3,(H,25,27)",CC1=C(C(C2=C(N1)CCCC2=O)C3=CC=CO3)C(=O)NC4=C(C=CC(=C4)Cl)Cl,GGTYQECCGLBHGS-UHFFFAOYSA-N,4,3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
91885421,"4-[(1S,2R,6R,7R)-3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylbenzamide",409.4,C25H19N3O3,"InChI=1S/C25H19N3O3/c29-23(27-19-5-1-3-14-4-2-12-26-22(14)19)15-8-10-18(11-9-15)28-24(30)20-16-6-7-17(13-16)21(20)25(28)31/h1-12,16-17,20-21H,13H2,(H,27,29)/t16-,17+,20-,21-/m1/s1",C1[C@@H]2C=C[C@H]1[C@@H]3[C@@H]2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC6=C5N=CC=C6,ZGSXEXBYLJIOGF-HRQSHJORSA-N,2,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
91885425,CID 91885425,575.7,C28H41N5O6S,"InChI=1S/C28H41N5O6S/c1-4-10-24(33(38)19-34)22(17-20(2)3)25(35)31-23(26(36)32-27-29-15-16-40-27)13-8-9-14-30-28(37)39-18-21-11-6-5-7-12-21/h5-7,11-12,15-16,19-20,22-24,38H,4,8-10,13-14,17-18H2,1-3H3,(H,30,37)(H,31,35)(H,29,32,36)/t22-,23+,24+/m1/s1",CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)NC2=NC=CS2)N(C=O)O,SKJLITFHSZNZMQ-SGNDLWITSA-N,5,4.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
91885433,"2-[4-[[4,6-Bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium",747.9,C39H51N6O9,"InChI=1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3",C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC3=CC=C(C=C3)C(=O)OCC[N+](C)(C)C)OC4=CC=C(C=C4)C(=O)OCC[N+](C)(C)C,BLMNXXGEDNNOQP-UHFFFAOYSA-N,4,5.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
91885485,"N-[2-(Dimethylamino)ethyl]-2-(1,1-dimethylethyl)-7-(4-fluorophenyl)-N-(phenylmethyl)-pyrazolo[1,5-a]pyrimidine-5-carboxamide",473.6,C28H32FN5O,"InChI=1S/C28H32FN5O/c1-28(2,3)25-18-26-30-23(17-24(34(26)31-25)21-11-13-22(29)14-12-21)27(35)33(16-15-32(4)5)19-20-9-7-6-8-10-20/h6-14,17-18H,15-16,19H2,1-5H3",CC(C)(C)C1=NN2C(=CC(=NC2=C1)C(=O)N(CCN(C)C)CC3=CC=CC=C3)C4=CC=C(C=C4)F,GMFHHCFJJZWFBW-UHFFFAOYSA-N,6,5.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
91885488,"(4S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31?/t22-,26-,28+,29-,30?,32+,33+,34+,36-,37+/m0/s1",C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)CC(=NOC)[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)C4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-XHQXRQCGSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
91885493,"(1S,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18?/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",CC[C@H]\\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-RTRZNTCRSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
91885500,"[(1S,2S)-4-[4-(2,3-Dihydro-1H-inden-1-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate",443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15?,18?,19-/m0/s1",C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5C[C@H]([C@H](C5)O)COS(=O)(=O)N,MPUQHZXIXSTTDU-JJMJETSISA-N,5,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,193,NA,NA,2,4
91886095,(15S)-Hydroxyanandamide,363.5,C22H37NO3,"InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1",CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO)O,XZQKRCUYLKDPEK-BPVVGZHASA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
91895267,"(1R,10R,12S,15S,16R,17S)-15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20+/m0/s1",CN1C[C@]2([C@@H]3C[C@@H]4C5=NC6=CC=CC=C6[C@]52C[C@H]1[C@H]3CO4)C=C,VTLYEMHGPMGUOT-FXWNUWCSSA-N,3,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
91895283,"Dimethyl (2R,11R,13S,14S,23S,24S,25S,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate",794.9,C44H50N4O10,"InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42-,43?,44?/m1/s1",CC[C@]12CC(=C3C4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)C89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC,QZRIMAMDGWAHPQ-COCUIDIGSA-N,3,3.7,1,NA,2,2,NA,2,NA,NA,78,NA,155,155,NA,155,NA,NA,4,7
91895304,Kongensin A,374.5,C22H30O5,"InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16-,17-,19-,22-/m1/s1",CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1(C(=O)CC[C@@H]3C=C([C@@H](C2)O)C(=O)C3=C)C)(C)C,NUUWPMNNBHROPI-ASAQZKIWSA-N,3,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
91927750,Epihesperidin,610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17+,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-UTWYECKDSA-N,6,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
91928636,"Endothelin 1, ET-1",2491.9,C109H159N25O32S5,InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)14,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H]5CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N4)CC6=CC=CC=C6)CC7=CC=C(C=C7)O)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC5=O)CO)CO)CC(C)C)CCSC)CC(=O)O)CCCCN)CCC(=O)O)CO)N,ZUBDGKVDJUIMQQ-UBFCDGJISA-N,2,-3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
91928728,Neuropeptide-Y,4254,C190H287N55O57,InChI=1S/C190H287N55O57/c1-16-94(9)149(180(296)235-129(81-141(194)255)169(285)227-124(74-93(7)8)172(288)240-150(95(10)17-2)181(297)241-151(100(15)248)182(298)222-116(32-23-67-209-190(203)204)156(272)221-118(57-60-140(193)254)161(277)219-114(30-21-65-207-188(199)200)157(273)224-121(152(196)268)76-102-39-49-108(250)50-40-102)239-173(289)127(79-105-45-55-111(253)56-46-105)230-168(284)128(80-106-86-205-90-211-106)231-159(275)115(31-22-66-208-189(201)202)220-165(281)123(73-92(5)6)225-155(271)97(12)213-174(290)13,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@,URPYMXQQVHTUDU-OFGSCBOVSA-N,1,-17,107,25,51,37,NA,105,4,NA,4868,1137,2320,1683,NA,4777,182,NA,6,329
91932057,Ca-pYEEIE,895.8,C38H50N5O18P,"InChI=1S/C38H50N5O18P/c1-3-20(2)33(37(55)42-26(38(56)57)11-15-32(50)51)43-35(53)25(10-14-31(48)49)40-34(52)24(9-13-30(46)47)41-36(54)27(39-17-16-22-6-12-28(44)29(45)19-22)18-21-4-7-23(8-5-21)61-62(58,59)60/h4-8,12,17,19-20,24-27,33,44-45H,3,9-11,13-16,18H2,1-2H3,(H,40,52)(H,41,54)(H,42,55)(H,43,53)(H,46,47)(H,48,49)(H,50,51)(H,56,57)(H2,58,59,60)/t20-,24-,25-,26-,27-,33-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)N=CCC2=CC(=C(C=C2)O)O,MXRBQQXZGMDCNI-WDGONGBNSA-N,1,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
91936028,7-Bromoindirubin-3-oxime,356.17,C16H10BrN3O2,"InChI=1S/C16H10BrN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,12,18H,(H,19,21)",C1=CC=C2C(=C1)C(=C(N2)C3C4=C(C(=CC=C4)Br)NC3=O)N=O,GMRAFJUVKHMGPN-UHFFFAOYSA-N,1,2.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
91936858,2-(6-Methylaminopyridine-3-yl)-6-((S)-3-fluoro-2-hydroxy-propyloxy)quinoline,327.4,C18H18FN3O2,"InChI=1S/C18H18FN3O2/c1-20-18-7-3-13(10-21-18)17-5-2-12-8-15(4-6-16(12)22-17)24-11-14(23)9-19/h2-8,10,14,23H,9,11H2,1H3,(H,20,21)/t14-/m1/s1",CNC1=NC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)OC[C@@H](CF)O,DLVXFZWSPCOWSN-CQSZACIVSA-N,5,2.8,62,19,NA,5,1,30,5,2,4409,1351,NA,356,71,2133,356,142,7,124
91971120,"[(3R,6S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29-,32?,33?,34+,37-,38+,39-,40?/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-YGPNKWNYSA-N,7,12.1,4,1,NA,2,NA,10,1,NA,271,68,NA,135,NA,677,68,NA,5,18
91972122,"[(2R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23-,50-32-,55-33-/t31-,34-,35-,36-,37+,41-,52?,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C(C([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](/C(=C/C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-IGLYYHLESA-N,0,-3.9,14,14,NA,2,NA,6,NA,NA,839,839,NA,120,NA,359,NA,NA,4,36
91972140,"[[(2R,4S,5R)-5-(6-Aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",744.4,C21H29N7O17P3,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13?,14?,15+,16+,20-,21-/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@H](C([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3C([C@@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,XJLXINKUBYWONI-WWRWIPRPSA-O,0,-7,NA,NA,1,1,NA,1,NA,NA,NA,NA,78,78,NA,78,NA,NA,3,3
91973312,"3-Chloro-2-(4-methylphenyl)-1H-indole-5,6-dicarbonitrile",291.7,C17H10ClN3,"InChI=1S/C17H10ClN3/c1-10-2-4-11(5-3-10)17-16(18)14-6-12(8-19)13(9-20)7-15(14)21-17/h2-7,21H,1H3",CC1=CC=C(C=C1)C2=C(C3=C(N2)C=C(C(=C3)C#N)C#N)Cl,FIBHVVXOARTKSF-UHFFFAOYSA-N,5,4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
91973790,"(5S,8S,10S,15R)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12+,13?,15?,16-,18?,19+,20?/m0/s1",CC1(CC[C@H](C23C1[C@@H](C([C@@]45C2CC[C@H](C4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-HPWLIDOFSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
91973796,Calycosin 7-galactoside,446.4,C22H22O10,"InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3",COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O,WACBUPFEGWUGPB-UHFFFAOYSA-N,3,0.6,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
91973803,Unii-5207313N6E,615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-FBYRGYIKSA-N,5,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
91974463,H-Asp-Gln-Met-Asp-OH,507.5,C18H29N5O10S,"InChI=1S/C18H29N5O10S/c1-34-5-4-10(17(31)23-11(18(32)33)7-14(27)28)22-16(30)9(2-3-12(20)24)21-15(29)8(19)6-13(25)26/h8-11H,2-7,19H2,1H3,(H2,20,24)(H,21,29)(H,22,30)(H,23,31)(H,25,26)(H,27,28)(H,32,33)/t8-,9-,10-,11-/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N,YPZLUPFQHNBPQC-NAKRPEOUSA-N,1,-6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,83,NA,166,NA,NA,2,3
91975550,Asp-Ala-His,341.32,C13H19N5O6,"InChI=1S/C13H19N5O6/c1-6(17-12(22)8(14)3-10(19)20)11(21)18-9(13(23)24)2-7-4-15-5-16-7/h4-6,8-9H,2-3,14H2,1H3,(H,15,16)(H,17,22)(H,18,21)(H,19,20)(H,23,24)/t6-,8-,9-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)NC(=O)[C@H](CC(=O)O)N,SLHOOKXYTYAJGQ-XVYDVKMFSA-N,3,-4.6,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
91976353,VIVIT peptide,1683.9,C75H118N20O22S,"InChI=1S/C75H118N20O22S/c1-12-39(7)59(90-70(111)57(37(3)4)88-68(109)52-19-16-27-95(52)74(115)49(30-44-32-78-36-82-44)87-67(108)51-18-15-26-94(51)53(97)33-79-62(103)41(9)83-63(104)45(76)24-28-118-11)72(113)89-58(38(5)6)71(112)91-60(40(8)13-2)73(114)92-61(42(10)96)69(110)80-34-54(98)93-25-14-17-50(93)66(107)86-48(29-43-31-77-35-81-43)65(106)84-46(20-22-55(99)100)64(105)85-47(75(116)117)21-23-56(101)102/h31-32,35-42,45-52,57-61,96H,12-30,33-34,76H2,1-11H3,(H,77,81)(H,78,82)(H,79,103)(H,80,110)(H,83,104)(H,84,1",CCC(C)C(C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C(=O)NCC(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C(C)C)NC(=O)C3CCCN3C(=O)C(CC4=CN=CN4)NC(=O)C5CCCN5C(=O)CNC(=O)C(C)NC(=O)C(CCSC)N,QPMHUXBSHGAVGD-UHFFFAOYSA-N,4,-3.6,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
91976550,H-Gly-DL-Glu-DL-Gla-DL-Gla-DL-Val-DL-Ala-DL-Lys-DL-Met-DL-Ala-DL-Ala-DL-Gla-DL-Leu-DL-Ala-DL-Arg-DL-Gla-DL-Asn-DL-xiIle-DL-Ala-DL-Lys-Gly-DL-Cys(1)-DL-Lys-DL-Val-DL-Asn-DL-Cys(1)-DL-Tyr-DL-Pro-OH,3098.4,C127H201N35O49S3,InChI=1S/C127H201N35O49S3/c1-15-57(8)93(116(192)142-62(13)96(172)145-69(24-16-19-36-128)99(175)137-51-89(167)144-83-52-213-214-53-84(113(189)157-82(43-63-29-31-64(163)32-30-63)117(193)162-40-23-28-85(162)126(210)211)158-109(185)80(48-86(132)164)156-115(191)92(56(6)7)159-104(180)71(148-112(83)188)26-18-21-38-130)161-111(187)81(49-87(133)165)155-108(184)78(46-67(122(202)203)123(204)205)152-102(178)72(27-22-39-136-127(134)135)147-95(171)60(11)140-105(181)75(42-54(2)3)151-106(182)76(44-65(118(194)195)119(196)19,CCC(C)C(C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCCN)C(C)C)CC(=O)N)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CC(C(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CN,MJQQZSPLVNQFRB-UHFFFAOYSA-N,3,-18.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
91978180,H-DL-His-DL-Ala-DL-Glu-Gly-DL-xiThr-DL-Phe-DL-xiThr-DL-Ser-DL-Asp-DL-Val-DL-Ser-DL-Ser-DL-Tyr-DL-Leu-DL-Glu-Gly-DL-Gln-DL-Ala-DL-Ala-DL-Lys(1)-DL-Glu-DL-Phe-DL-xiIle-DL-Ala-DL-Trp-DL-Leu-DL-Val-DL-Arg-Gly-DL-Arg-Gly-OH.palmitoyl-DL-Glu(1)-OH,3751,C172H265N43O51,InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238,CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CC6=CN=CN6)N)C(=O)O,YSDQQAXHVYUZIW-UHFFFAOYSA-N,10,-3.4,77,10,3,29,NA,68,NA,NA,3780,491,147,1424,NA,3338,NA,NA,5,187
91998659,"(1Z,8S)-1-Methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene",204.35,C15H24,"InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8?,14-7-/t15-/m0/s1",C/C/1=C/CCC(=C)C=C[C@@H](CC1)C(C)C,GAIBLDCXCZKKJE-KUHBDNJYSA-N,4,4.7,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,69,NA,69,NA,NA,3,4
92021811,"1-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3-methylpyrimidine-2,4(1H,3H)-dione",258.23,C10H14N2O6,"InChI=1S/C10H14N2O6/c1-11-6(14)2-3-12(10(11)17)9-8(16)7(15)5(4-13)18-9/h2-3,5,7-9,13,15-16H,4H2,1H3/t5-,7-,8-,9-/m0/s1",CN1C(=O)C=CN(C1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)CO)O)O,UTQUILVPBZEHTK-ZITKLIBNSA-N,3,-1.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
92042749,"(1R,2S,7S,8S)-1,3-Dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene",204.35,C15H24,"InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12?,13-,14+,15+/m0/s1",CC1=CCC2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C,VLXDPFLIRFYIME-LUGNKYPNSA-N,4,4.5,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
92042879,Unii-59XC9G796Y,421.5,C24H24FN3O3,"InChI=1S/C24H24FN3O3/c1-15-17(11-16-3-5-18(6-4-16)28-9-2-8-26-28)12-19-20(23(15)25)13-27(24(19)30)21-14-31-10-7-22(21)29/h2-6,8-9,12,21-22,29H,7,10-11,13-14H2,1H3/t21-,22-/m0/s1",CC1=C(C2=C(C=C1CC3=CC=C(C=C3)N4C=CC=N4)C(=O)N(C2)[C@H]5COCC[C@@H]5O)F,WFSARWQASFQZMG-VXKWHMMOSA-N,5,2.7,3,2,NA,3,NA,NA,NA,3,266,177,NA,266,NA,NA,NA,266,4,11
92043096,"Deamino-hLeu-Val-Thr-D-Val-Val-D-Pro-Orn-D-aIle-Thr(1)-D-aIle-Val-Phe-Abu(2,3-dehydro)-Val-(1)",1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\C)/C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C,RCGXNDQKCXNWLO-NJUUWEAHSA-N,4,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
92043103,"(1S,2R,5R,7R,8R,9S,11R,13S,14R)-8-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27-,28+,29-,32+,33-,36-,37-,38-,40?,42+,43-/m1/s1",CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-CNYQIRROSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
92043183,"(5R,8R,9S,10S,13R,14R,17S)-3-[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one",769,C41H68O13,"InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35+,36+,38-,39-,40+,41-/m1/s1",CC(=CCC[C@@](C)([C@@H]1[C@H]2CC[C@H]3[C@]([C@@]2(CC1=O)C)(CC[C@@H]4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)CO)C)O)C,LKCTWIIDXXXXAR-CYGHALRTSA-N,3,2.8,9,1,NA,NA,NA,4,NA,NA,657,73,NA,NA,NA,292,NA,NA,3,14
92043273,Epimedin A1,838.8,C39H50O20,"InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26+,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,NLVBYGTTYRFJKH-YFNAFYFCSA-N,2,0.1,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
92043320,"(1S,14R,18S,20S,23S,28S,31S,34R)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone",788.9,C35H48N8O11S,"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35?/m0/s1",C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)(CO)O)C)[C@H](C)O,KPKZJLCSROULON-HPGKBWJOSA-N,9,-1.7,12,NA,1,4,NA,15,NA,NA,632,NA,53,211,NA,790,NA,NA,4,32
92043364,"(3S,8R,Z)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m0/s1",CCCCCCC/C=C\\[C@H](C#CC#C[C@H](C=C)O)O,QWCNQXNAFCBLLV-OQDIJTRPSA-N,2,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
92043382,"(4Ar,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8-/t16-,17+,19+,20?/m0/s1",C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C(=O)O)C)/C=C,YGBZFOQXPOGACY-HXCMUKNZSA-N,2,5.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
92043390,"(4S,5R,6R,14R)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one",348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13?,14?,15+,16-,19?,20-/m1/s1",C[C@@H]1CC2C(C2(C)C)C3C=C([C@H]([C@]4(C1(C3=O)C=C([C@@H]4O)C)O)O)CO,VEBVPUXQAPLADL-IXWLUIHUSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
92043428,"(2R,4S,5R,6R)-5-Acetamido-2-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",614.5,C20H31N4O16P,"InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10-,12+,13+,14+,15+,16+,17+,20+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OP(=O)(O)OC[C@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O,TXCIAUNLDRJGJZ-WORHYDMFSA-N,0,-6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
92044402,"2-((5-Bromo-2-((3,4,5-trimethoxyphenyl)amino)pyrimidin-4-yl)oxy)-N-methylbenzamide",489.3,C21H21BrN4O5,"InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)",CNC(=O)C1=CC=CC=C1OC2=NC(=NC=C2Br)NC3=CC(=C(C(=C3)OC)OC)OC,NEXGBSJERNQRSV-UHFFFAOYSA-N,9,3.8,NA,NA,1,NA,NA,2,NA,NA,NA,NA,78,NA,NA,157,NA,NA,2,3
92044408,H-Cys(1)-Cys(2)-Glu-Tyr-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-DL-Thr-Gly-Cys(3)-Tyr-OH,1526.8,C59H79N15O21S6,"InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,",C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)C(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O,KXGCNMMJRFDFNR-IURAOCFRSA-N,11,-6.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,2,2
92044462,"[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-CLHVJBGZSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
92044463,"[(2R,3R,4R,5R,6S,7S,8R,13S,16S,17R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)C56[C@H](CC[C@@]7([C@H]5[C@H](C2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-WNDRHIBVSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
92044465,"(3R,6R,8S,10R,12R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-MAGGBRLHSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
92044466,"(3R,6R,8S,9R,10S,12R,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-BKGDODAPSA-N,5,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
92045528,"1-(4-(Trimethylamino)phenyl)-6-phenylhexa-1,3,5-triene",319.4,C21H25N3,"InChI=1S/C21H25N3/c1-22-19-16-15-18(20(23-2)21(19)24-3)14-10-5-4-7-11-17-12-8-6-9-13-17/h4-16,22-24H,1-3H3/b5-4+,11-7+,14-10+",CNC1=C(C(=C(C=C1)/C=C/C=C/C=C/C2=CC=CC=C2)NC)NC,AFZDPCXATHVLFC-XTGGPQOQSA-N,4,5.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
92131257,"[(1S,5S)-5-Hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate",466.4,C22H26O11,"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13?,14-,15-,16?,17-,18+,19-,21+,22?/m1/s1",C1=CO[C@H](C2C1[C@@H](C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,GLACGTLACKLUJX-XVQDYPIXSA-N,4,-1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
92131430,Orexin A,3561.1,C152H243N47O44S4,InChI=1S/C152H243N47O44S4/c1-20-76(14)118(146(239)188-96(51-74(10)11)138(231)197-119(80(18)201)147(240)180-92(121(156)214)47-70(2)3)195-115(209)62-166-123(216)78(16)171-124(217)79(17)172-131(224)99(55-84-59-162-69-169-84)186-136(229)100(56-111(155)205)174-114(208)61-165-122(215)77(15)170-113(207)60-167-125(218)98(54-83-58-161-68-168-83)185-134(227)95(50-73(8)9)183-132(225)93(48-71(4)5)182-129(222)90(38-41-116(210)211)179-135(228)97(53-82-32-34-85(203)35-33-82)184-133(226)94(49-72(6)7)181-127(220)88(29-24-44,CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CSSC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N5)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CC(C)C)NC(=O)[,OFNHNCAUVYOTPM-PUNNRHMTSA-N,3,-10.1,13,6,4,12,NA,17,2,3,802,370,247,740,NA,1049,123,185,7,57
92131456,"2,7-Diamino-4,6-dimethyl-3-oxo-9-N-[(16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(16R)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32?,33?,36-,37+,42?,43?,44?,45?,48?,49?/m0/s1",CC1C(C(=O)NC(C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)[C@H]7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-JGEVJXLMSA-N,4,3.1,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,132,NA,132,NA,NA,2,4
92131500,Octasaccharide,2309.9,C48H76N4O76S12,"InChI=1S/C48H76N4O76S12/c53-6-1-7(37(61)62)111-45(23(6)125-137(94,95)96)115-25-9(3-107-134(85,86)87)112-42(13(17(25)55)50-130(73,74)75)119-29-21(59)32(127-139(100,101)102)47(123-35(29)39(65)66)117-27-11(5-109-136(91,92)93)114-44(15(19(27)57)52-132(79,80)81)121-30-22(60)33(128-140(103,104)105)48(124-36(30)40(67)68)118-26-10(4-108-135(88,89)90)113-43(14(18(26)56)51-131(76,77)78)120-28-20(58)31(126-138(97,98)99)46(122-34(28)38(63)64)116-24-8(2-106-133(82,83)84)110-41(69)12(16(24)54)49-129(70,71)72/h1,6,8-36,41",C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](OC([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O,BWVBBTLLYHVTIL-QUTIIGLJSA-N,1,-21.9,4,NA,NA,NA,NA,1,NA,NA,285,NA,NA,NA,NA,71,NA,NA,2,5
92131994,"(2R,3R,5R)-2-(Hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol",281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7+,8?,11-/m1/s1",CN1C=NC2=C(C1=N)N=CN2[C@H]3C([C@H]([C@H](O3)CO)O)O,GFYLSDSUCHVORB-INWNYVOZSA-N,1,-1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
92132037,GD1b-Ganglioside,1854.1,C84H148N4O40,"InChI=1S/C84H148N4O40/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-57(102)87-47(48(98)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)44-117-78-69(111)67(109)71(55(41-93)120-78)122-80-70(112)76(72(56(42-94)121-80)123-77-61(86-46(4)97)73(64(106)53(39-91)118-77)124-79-68(110)66(108)63(105)52(38-90)119-79)128-84(82(115)116)36-49(99)59(85-45(3)96)75(127-84)65(107)54(40-92)125-83(81(113)114)35-50(100)60(88-58(103)43-95)74(126-83)62(104)51(101)37-89/h31,33,47-56,59-80,89-95,98-101,104-112H,5-30,32,34-44H2,1-4H3,(H,8",CCCCCCCCCCCCCCCCCC(=O)NC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O,VPUOVUBYFYUBRY-INNWTUFDSA-N,2,0.9,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
92132039,GM2-Ganglioside,1384.7,C67H121N3O26,"InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/",CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)NC(=O)C)O[C@]4(C[C@H]([C@@H]([C@H](O4)[C@H]([C@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O,GIVLTTJNORAZON-WFKPGIEXSA-N,2,5.6,NA,1,NA,NA,NA,4,NA,NA,NA,77,NA,NA,NA,307,NA,NA,2,5
92132052,H-Gly-DL-Ile-Gly-Ala-DL-Val-DL-Leu-DL-Lys-DL-Val-DL-Leu-DL-Thr-DL-Thr-Gly-DL-Leu-DL-Pro-DL-Ala-DL-Leu-DL-Ile-DL-Ser-DL-Trp-DL-Ile-DL-Lys-DL-Arg-DL-Lys-DL-Arg-DL-Gln-DL-Gln-NH2,2846.5,C131H229N39O31,InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2,CC[C@H](C)C(C(=O)NCC(=O)N[C@@H](C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC([C@@H](C)O)C(=O)NC([C@@H](C)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC([C@@H](C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC([C@@H](C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,VDXZNPDIRNWWCW-LQXWHKPGSA-N,4,-2.7,3,NA,NA,4,NA,9,NA,NA,167,NA,NA,223,NA,502,NA,NA,3,16
92132184,"(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R,3S)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",1546.8,C73H131N3O31,"InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(87)76-44(45(84)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-98-69-61(94)59(92)63(50(39-80)101-69)103-71-62(95)67(107-73(72(96)97)35-46(85)53(74-42(3)82)66(106-73)55(88)47(86)36-77)64(51(40-81)102-71)104-68-54(75-43(4)83)65(57(90)49(38-79)99-68)105-70-60(93)58(91)56(89)48(37-78)100-70/h31,33,44-51,53-71,77-81,84-86,88-95H,5-30,32,34-41H2,1-4H3,(H,74,82)(H,75,83)(H,76,87)(H,96,97)/b33-31+/t44-,45+,46+,47-,48-,49-,50-,51-,53-,54-,55-,56+,",CCCCCCCCCCCCCCCCCC(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O,QPJBWNIQKHGLAU-DBKUOOSNSA-N,0,4,79,5,2,37,NA,53,23,2,4451,282,113,2085,NA,2986,1296,113,7,201
92132738,"(2R)-2-[3-[(2R,3R)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid",718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/t27-,28-,31-,32+/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C=CC2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-HIIQBPBGSA-N,3,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
92132758,"4-[2-[(2E,4E,6E)-7-[1,1-Dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid",754,C43H49N2O6S2,"InChI=1S/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1",CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCS(=O)(=O)O)/C=C/C=C/C=C/C=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC6=CC=CC=C65)(C)C)C,BDBMLMBYCXNVMC-UHFFFAOYSA-O,0,8.6,7,3,NA,NA,NA,12,NA,NA,289,124,NA,NA,NA,495,NA,NA,3,22
92136127,Fluozin-3,694.6,C34H28F2N2O12,"InChI=1S/C34H28F2N2O12/c1-47-18-3-5-24(38(15-32(43)44)16-33(45)46)30(9-18)49-7-6-48-29-8-17(2-4-23(29)37-14-31(41)42)34-19-10-21(35)25(39)12-27(19)50-28-13-26(40)22(36)11-20(28)34/h2-5,8-13,37,39H,6-7,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)",COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)NCC(=O)O,UUAQRSIXJGAQGA-UHFFFAOYSA-N,3,3.8,4,NA,NA,NA,NA,4,NA,NA,289,NA,NA,NA,NA,289,NA,NA,2,8
92136143,Ttt-3002,465.5,C27H23N5O3,"InChI=1S/C27H23N5O3/c1-26-27(28,25(34)29-2)11-18(35-26)31-16-9-5-3-7-13(16)20-21-15(12-30-24(21)33)19-14-8-4-6-10-17(14)32(26)23(19)22(20)31/h3-10,18H,11-12,28H2,1-2H3,(H,29,34)(H,30,33)/t18-,26+,27-/m0/s1",C[C@]12[C@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)NC)N,DCAYZGCTSXLIHO-FYCNXDEQSA-N,3,1.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
92136150,"1-Oleoyl-2-{6-[(7-nitro-2-1,3-benzoxadiazol-4-yl)amino]hexanoyl}-sn-glycero-3-phospho-L-serine",799.8,C36H58N5O13P,"InChI=1S/C36H58N5O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-32(42)50-25-28(26-51-55(48,49)52-27-29(37)36(44)45)53-33(43)21-18-16-19-24-38-30-22-23-31(41(46)47)35-34(30)39-54-40-35/h9-10,22-23,28-29,38H,2-8,11-21,24-27,37H2,1H3,(H,44,45)(H,48,49)/b10-9-/t28-,29+/m1/s1",CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-],KSMXNLSOKSIAMR-BDZCPYMJSA-N,3,4.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
92154432,(+)-Kusunokinin,370.4,C21H22O6,"InChI=1S/C21H22O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16H,7-8,11-12H2,1-2H3/t15-,16+/m1/s1",COC1=C(C=C(C=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC4=C(C=C3)OCO4)OC,LEVKKQBBEVGIKN-CVEARBPZSA-N,3,3.8,1,NA,NA,1,NA,NA,NA,NA,89,NA,NA,89,NA,NA,NA,NA,2,2
92160327,"(4Ar,6R,7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol",408.1,C10H11BrN5O6P,"InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5+,6+,9-/m1/s1",C1[C@@H]2[C@@H]([C@@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O,DVKQVRZMKBDMDH-GFRUICAKSA-N,0,-1.5,4,NA,NA,1,NA,4,NA,NA,230,NA,NA,57,NA,230,NA,NA,3,9
92211283,"(1As,7Z,7aS)-7-hydroxyimino-N-phenyl-1,7a-dihydrocyclopropa[b]chromene-1a-carboxamide",294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c20-16(18-11-6-2-1-3-7-11)17-10-13(17)15(19-21)12-8-4-5-9-14(12)22-17/h1-9,13,21H,10H2,(H,18,20)/b19-15+/t13-,17-/m0/s1",C1[C@@H]\\2[C@]1(OC3=CC=CC=C3/C2=N\\O)C(=O)NC4=CC=CC=C4,FPXPIEZPAXSELW-QLYAPRMXSA-N,2,2.6,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,249,NA,83,NA,NA,2,4
92246598,CID 92246598,294.3,C17H14N2O3,"InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17-/m0/s1",CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@@H](O3)C4=CC=CC=C4,APLKWZASYUZSBL-YOEHRIQHSA-N,3,1.5,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
92284229,"(2S,3S)-2-[[(2S)-2-Aminopropanoyl]amino]-3-hydroxybutanoic acid",190.2,C7H14N2O4,"InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4-,5-/m0/s1",C[C@@H]([C@@H](C(=O)O)NC(=O)[C@H](C)N)O,BUQICHWNXBIBOG-YUPRTTJUSA-N,1,-3.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
92286134,(+)-Cyclopenol,310.3,C17H14N2O4,"InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22)/t14-,17+/m0/s1",CN1C(=O)C2=CC=CC=C2NC(=O)[C@]13[C@@H](O3)C4=CC(=CC=C4)O,BDDNYDPRCCDQQJ-WMLDXEAASA-N,3,1.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
92295261,"(2S,4S)-5,7-Dichloro-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid",380.2,C17H15Cl2N3O3,"InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14-/m0/s1",C1[C@@H](C2=C(C=C(C=C2Cl)Cl)N[C@@H]1C(=O)O)NC(=O)NC3=CC=CC=C3,UCKHICKHGAOGAP-KBPBESRZSA-N,4,3.5,1,1,1,NA,NA,NA,NA,NA,82,82,82,NA,NA,NA,NA,NA,3,3
92417132,"5-((1S,3Ar,4R,6aR)-4-(3,4-dimethoxyphenyl)hexahydrofuro[3,4-c]furan-1-yl)benzo[d][1,3]dioxole",370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15+,20-,21+/m0/s1",COC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-XSRQCEPYSA-N,3,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
92460002,"Ethyl (1aS,7Z,7aS)-7-hydroxyimino-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate",247.25,C13H13NO4,"InChI=1S/C13H13NO4/c1-2-17-12(15)13-7-9(13)11(14-16)8-5-3-4-6-10(8)18-13/h3-6,9,16H,2,7H2,1H3/b14-11+/t9-,13-/m0/s1",CCOC(=O)[C@]12C[C@H]1/C(=N/O)/C3=CC=CC=C3O2,FXCTZFMSAHZQTR-DRYKPYBASA-N,3,1.9,4,1,NA,1,2,5,2,NA,301,75,NA,75,150,376,150,NA,6,15
92461203,(3E)-N-[(2S)-2-Hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride,313.78,C14H20ClN3O3,"InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14+/t13-/m0/s1",C1CCN(CC1)C[C@@H](CO/N=C(\\C2=C[N+](=CC=C2)[O-])/Cl)O,SGEIEGAXKLMUIZ-YZGLPLCXSA-N,5,1.2,NA,NA,NA,NA,NA,18,NA,NA,NA,NA,NA,NA,NA,1401,NA,NA,1,18
92467577,2-Epilaserine,390.4,C21H26O7,"InChI=1S/C21H26O7/c1-7-12(3)20(22)27-14(5)18(28-21(23)13(4)8-2)15-9-16(24-6)19-17(10-15)25-11-26-19/h7-10,14,18H,11H2,1-6H3/b12-7-,13-8-/t14-,18-/m1/s1",C/C=C(/C)\\C(=O)O[C@H](C)[C@H](C1=CC2=C(C(=C1)OC)OCO2)OC(=O)/C(=C\\C)/C,YIFLQBNCXIFWEL-XLULLIBISA-N,3,4.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
92471558,Calcium ionophore A23187,523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m0/s1",C[C@H]1CC[C@@]2([C@H](C[C@@H]([C@@H](O2)[C@@H](C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-UHBLEMDFSA-N,2,5.9,19,NA,2,3,NA,12,NA,NA,975,NA,103,154,NA,616,NA,NA,4,36
92471773,"(2alpha,4alpha,5beta,6alpha,18beta)-Ibogamine-18-carboxylic acid methyl ester",338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m0/s1",CC[C@@H]1C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-QHJLWRIMSA-N,3,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
92529179,"(1S,4R,5R,9S,10R,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16+,18-,19-,20-/m1/s1",C[C@@]12CCC[C@@]([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-SLBIIXIFSA-N,3,5.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,2,2
92536013,Methyl Arachidonylfluorophosphonate,370.5,C21H36FO2P,"InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[P@](=O)(OC)F,KWKZCGMJGHHOKJ-WTIHWRCNSA-N,5,6.9,5,NA,NA,3,NA,3,NA,1,350,NA,NA,210,NA,210,NA,70,4,12
92854546,"[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate",449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-YNLINXDKSA-N,2,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
92966415,"5-[(3S,3As,6R,6aS)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole",370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21-/m1/s1",COC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-SORVUCRQSA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
92982622,"[(3S,4R,8R,9Z,12S)-10-Methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate",344.4,C19H20O6,"InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6-/t13-,14+,15-,16-/m0/s1",C/C/1=C/[C@@H]2[C@@H]([C@H](CC3=C[C@H](C1)OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2,JMUOPRSXUVOHFE-VTXNWFHJSA-N,3,2.4,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,76,NA,NA,2,2
93971978,Ethyl 2-[[(1S)-1-cyclohexyl-2-[(2R)-2-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate,473.6,C24H35N5O5,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m1/s1",CCOC(=O)CN[C@@H](C1CCCCC1)C(=O)N2CC[C@@H]2C(=O)NCC3=CC=C(C=C3)/C(=N\\O)/N,ZXIBCJHYVWYIKI-CTNGQTDRSA-N,5,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
94004031,"(2R)-4-Amino-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]-4-oxobutanoic acid",282.25,C12H14N2O6,"InChI=1S/C12H14N2O6/c13-10(17)5-8(12(19)20)14-11(18)3-6-1-2-7(15)4-9(6)16/h1-2,4,8,15-16H,3,5H2,(H2,13,17)(H,14,18)(H,19,20)/t8-/m1/s1",C1=CC(=C(C=C1O)O)CC(=O)N[C@H](CC(=O)N)C(=O)O,XWUFTPIDMLSXES-MRVPVSSYSA-N,3,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
95065620,Ltd4,496.7,C25H40N2O6S,"InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21+,22+/m0/s1",CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N,YEESKJGWJFYOOK-OJMWQDIMSA-N,2,1.4,NA,NA,NA,1,NA,3,1,NA,NA,NA,NA,56,NA,169,56,NA,3,5
95359683,10-Epi-Lithospermic acid,538.5,C27H22O12,"InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23-,24+/m0/s1",C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O)O)O,UJZQBMQZMKFSRV-WDMOTZMRSA-N,4,2.8,2,NA,NA,1,NA,1,NA,NA,150,NA,NA,75,NA,75,NA,NA,3,4
95371629,NeolineBullatine B,437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC,XRARAKHBJHWUHW-SMCICNQZSA-N,3,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
96568204,"3-(5-Chloro-2-furoyl)-3,7-diazabicyclo(3.3.0)octane",240.68,C11H13ClN2O2,"InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2/t7-,8+",C1[C@@H]2CN(C[C@@H]2CN1)C(=O)C3=CC=C(O3)Cl,GTUIQNHJSXQMKW-OCAPTIKFSA-N,3,1.4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
96568205,"[(3Ar,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chlorofuran-2-yl)methanone",240.68,C11H13ClN2O2,"InChI=1S/C11H13ClN2O2/c12-10-2-1-9(16-10)11(15)14-5-7-3-13-4-8(7)6-14/h1-2,7-8,13H,3-6H2/t7-,8-/m1/s1",C1[C@@H]2CN(C[C@H]2CN1)C(=O)C3=CC=C(O3)Cl,GTUIQNHJSXQMKW-HTQZYQBOSA-N,4,1.4,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
97041723,"[(2S)-1-[3,10-Dihydroxy-12-[(2S)-2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate",790.8,C44H38O14,"InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m0/s1",C[C@@H](CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)C[C@H](C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7,LSUTUUOITDQYNO-SFTDATJTSA-N,11,8.6,10,2,1,3,NA,5,NA,NA,554,111,55,166,NA,277,NA,NA,5,21
98042561,"(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(4S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+/t24-,26-,28-,31+,32-,33-,34-,35?,37?,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N\\O)C)C(=O)O3)O)C)OC6C[C@@H](C([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-XAJJJFFGSA-N,8,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
98042564,"[(3Z,13S,17R)-13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17-/t18?,19?,20?,21?,22-,23-/m0/s1",CC[C@]12CCC3C(C1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N\\O)/CCC34,KIQQMECNKUGGKA-FQJIAJBMSA-N,12,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
98042588,"(1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,22S,25R,27S,28R,29S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15?,21-18+/t25-,26-,27+,28?,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1",CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)CC(C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-WABYXMGOSA-N,6,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
98047120,"(4Ar,5R,6aR,6aS,6bR,8aS,9R,10R,11S,12aR,14bR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21-,22-,23+,26+,27+,28-,29-,30-/m1/s1",C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O)O)C,KGGGRGBDMBZXKF-BUBPCLNDSA-N,3,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
98047158,"(1S,3S,5S)-2-[(2S)-2-Amino-2-[(5R,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile",315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11-,12-,13+,14+,15-,17?,18?/m1/s1",C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34C[C@H]5C[C@H](C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-HXDJVDLCSA-N,10,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
98047251,"Methyl (4S,5E,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24+,25-/m0/s1",C/C=C/1\\[C@@H](C(=CO[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-PYQDGUMHSA-N,4,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
98050091,"N-[(1S)-1-[[(Cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(3,4-dimethoxyphenyl)acetamide",474.6,C26H30N6O3,"InChI=1S/C26H30N6O3/c1-26(2,3)24(31-23(33)15-17-11-12-21(34-4)22(14-17)35-5)32-25(29-16-27)30-20-10-6-9-19-18(20)8-7-13-28-19/h6-14,24H,15H2,1-5H3,(H,31,33)(H2,29,30,32)/t24-/m0/s1",CC(C)(C)[C@@H](NC(=O)CC1=CC(=C(C=C1)OC)OC)N=C(NC#N)NC2=CC=CC3=C2C=CC=N3,PUHSRMSFDASMAE-DEOSSOPVSA-N,3,4.6,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,NA,NA,NA,NA,NA,1,2
98050365,"(1S,3R,6R,7S,8S,9R,10S,11R,12S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18-,19-,20+/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-UKYCWZGTSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
98052438,"(1S,2R,3R,4S,5S,6S,8S,9S,10R,13R,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22-,23+,24-/m1/s1",CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-XFFYPZHLSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
98053103,"Methyl (15R,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26-,27+/m1/s1",C[C@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-PNKDDGGRSA-N,5,2.8,3,1,NA,3,NA,7,1,NA,207,69,NA,207,NA,483,69,NA,5,15
98054421,"(1R,3R,6R,7R,10R)-3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3S)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20+,22-,23-,25-/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@]4([C@H]3C(=C[C@H]2C4=O)[C@@H]5[C@@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-YDPSXGKYSA-N,4,0.8,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,NA,NA,NA,2,3
98104034,"(1R,2R,4S,5S,7R,8R,9R,10S,13R,16S,17R)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol",359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18-,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@@H]31)[C@]56[C@H]4C[C@@H]([C@@H](C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-LRQOHANXSA-N,2,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
98104494,"[(1S,2R,4R,5R)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-phenylprop-2-enoate",285.34,C17H19NO3,"InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12?,13-,14+,15-,16-/m1/s1",CN1[C@@H]2CC(C[C@H]1[C@@H]3[C@@H]2O3)OC(=O)C(=C)C4=CC=CC=C4,JJNVDCBKBUSUII-WFDRTZIDSA-N,2,2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
98113610,"N-[(1R,5R)-8-[(2R)-2-Hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide",504.6,C25H36N4O5S,"InChI=1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t19-,20-,21+/m1/s1",CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O,HXLOHDZQBKCUCR-NJYVYQBISA-N,4,1.7,1,1,NA,1,NA,1,NA,NA,80,80,NA,80,NA,80,NA,NA,4,4
98118857,"Ginkgolide C(Temporary),(S)",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17-,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-AZBXVDSJSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
98137101,"(7S,13E,16S,18R,19E,21R)-21-(Acetyloxy)-7,18-dihydroxy-16,18-dimethyl-10-phenyl[11]cytochalasa-6(12),13,19-triene-1,17-dione",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23+,24+,25-,26+,29+,30+/m0/s1",C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-HYKYWQBKSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
98179087,"Methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11+,12-,13-,14-,16+,17+/m1/s1",COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O,IBFYXTRXDNAPMM-TYYARJOLSA-N,3,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
98298821,"(1S,3E,4S)-3-[(2E)-2-[(1R,3Ar,7aS)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27+,28-/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C\\C=C\\2/CCC[C@@]3([C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,ILYCWAKSDCYMBB-CEQNRCNESA-N,10,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
99117375,"3,6,10-Trimethyl-4,7,8,11-tetrahydro-cyclodeca[b]furan",216.32,C15H20O,"InChI=1S/C15H20O/c1-11-5-4-6-12(2)9-15-14(8-7-11)13(3)10-16-15/h6-7,10H,4-5,8-9H2,1-3H3/b11-7-,12-6+",C/C/1=C/CC2=C(C/C(=C/CC1)/C)OC=C2C,VMDXHYHOJPKFEK-HZAVHUKASA-N,3,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
99571049,"(1R,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21-,22-,23-,26+,27-,28+,29+,30+/m0/s1",C[C@]12CC[C@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-WUAHQTHMSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
99639195,"(Z)-4-[(1S,2R,8R,17S,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38+/m1/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@]45[C@H]6C[C@@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)C/C=C(/C)\\C(=O)O)O)C)C,GEZHEQNLKAOMCA-QHBOYZGDSA-N,4,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
99650153,"1,3-Dibutyl-5-[4-[3-[3-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-yl)-5-oxo-1,2-oxazol-4-ylidene]prop-1-enyl]-5-oxo-2H-1,2-oxazol-3-yl]-1,3-diazinane-2,4,6-trione",682.7,C33H42N6O10,"InChI=1S/C33H42N6O10/c1-5-9-16-36-26(40)22(27(41)37(32(36)46)17-10-6-2)24-20(30(44)48-34-24)14-13-15-21-25(35-49-31(21)45)23-28(42)38(18-11-7-3)33(47)39(29(23)43)19-12-8-4/h13-15,22-23,34H,5-12,16-19H2,1-4H3",CCCCN1C(=O)C(C(=O)N(C1=O)CCCC)C2=C(C(=O)ON2)C=CC=C3C(=NOC3=O)C4C(=O)N(C(=O)N(C4=O)CCCC)CCCC,LOIXQLQVWJDLBX-UHFFFAOYSA-N,1,4.5,2,NA,NA,1,NA,1,NA,NA,151,NA,NA,75,NA,75,NA,NA,3,4
99937814,Unii-hvc8vqj6EK,956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33-,34+,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-AVXZFDTDSA-N,4,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
100913502,Sialorphin,652.7,C26H40N10O10,"InChI=1S/C26H40N10O10/c27-14(3-1-7-31-26(28)29)21(41)33-15(5-6-19(37)38)22(42)34-16(9-13-11-30-12-32-13)23(43)35-17(10-20(39)40)24(44)36-8-2-4-18(36)25(45)46/h11-12,14-18H,1-10,27H2,(H,30,32)(H,33,41)(H,34,42)(H,35,43)(H,37,38)(H,39,40)(H,45,46)(H4,28,29,31)/t14-,15-,16-,17-,18-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)O,RHFWFWRXHPWFHP-ATIWLJMLSA-N,3,-6.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
100915905,"Methyl (2R)-5-(diaminomethylideneamino)-2-[4-(5,7-difluoro-2-phenyl-1H-indol-3-yl)butanoylamino]pentanoate",485.5,C25H29F2N5O3,"InChI=1S/C25H29F2N5O3/c1-35-24(34)20(10-6-12-30-25(28)29)31-21(33)11-5-9-17-18-13-16(26)14-19(27)23(18)32-22(17)15-7-3-2-4-8-15/h2-4,7-8,13-14,20,32H,5-6,9-12H2,1H3,(H,31,33)(H4,28,29,30)/t20-/m1/s1",COC(=O)[C@@H](CCCN=C(N)N)NC(=O)CCCC1=C(NC2=C1C=C(C=C2F)F)C3=CC=CC=C3,OPNMQSFIGUSHDH-HXUWFJFHSA-N,1,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
100927764,Lepidine B,346.4,C20H18N4O2,"InChI=1S/C20H18N4O2/c25-17-6-2-4-15(13-19-23-9-10-24-19)20(17)26-16-5-1-3-14(11-16)12-18-21-7-8-22-18/h1-11,25H,12-13H2,(H,21,22)(H,23,24)",C1=CC(=CC(=C1)OC2=C(C=CC=C2O)CC3=NC=CN3)CC4=NC=CN4,RQNSAUQJLRAUMV-UHFFFAOYSA-N,4,3.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
100931955,4-Methyl-2-[(E)-hydroxyimino]-5-nitro-6-methoxy-3-hexeneamide,231.21,C8H13N3O5,"InChI=1S/C8H13N3O5/c1-5(3-6(10-13)8(9)12)7(4-16-2)11(14)15/h3,7,13H,4H2,1-2H3,(H2,9,12)/b5-3+,10-6?",C/C(=C\\C(=NO)C(=O)N)/C(COC)[N+](=O)[O-],HCUOEKSZWPGJIM-MPSCHTTFSA-N,2,0.6,1,NA,NA,4,NA,NA,1,NA,67,NA,NA,268,NA,NA,67,NA,3,6
100937385,alpha-DFA,544.7,C34H40O6,"InChI=1S/C34H40O6/c1-4-5-6-7-8-9-10-11-23-12-15-28-26(18-23)22-27-21-25(14-16-29(27)28)33(34(36)37)40-32(35)20-24-13-17-30(38-2)31(19-24)39-3/h12-19,21,33H,4-11,20,22H2,1-3H3,(H,36,37)",CCCCCCCCCC1=CC2=C(C=C1)C3=C(C2)C=C(C=C3)C(C(=O)O)OC(=O)CC4=CC(=C(C=C4)OC)OC,YPWACGWKEUVTEK-UHFFFAOYSA-N,1,9.2,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,1,3
100942528,Ligustaloside B,538.5,C26H34O12,"InChI=1S/C26H34O12/c1-35-25(34)17-6-7-19(37-26-24(33)23(32)22(31)20(13-28)38-26)16(8-10-27)18(17)12-21(30)36-11-9-14-2-4-15(29)5-3-14/h2-6,10,16,18-20,22-24,26,28-29,31-33H,7-9,11-13H2,1H3/t16?,18-,19+,20+,22+,23-,24+,26+/m0/s1",COC(=O)C1=CC[C@H](C([C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)CC=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,JNXGQXOXYBQOBB-AHCRIMDASA-N,1,-0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
100944899,Pterostilbene trans-dehydrodimer,510.6,C32H30O6,"InChI=1S/C32H30O6/c1-34-25-13-21(14-26(18-25)35-2)6-5-20-7-12-30-29(15-20)31(23-16-27(36-3)19-28(17-23)37-4)32(38-30)22-8-10-24(33)11-9-22/h5-19,31-33H,1-4H3/b6-5+",COC1=CC(=CC(=C1)/C=C/C2=CC3=C(C=C2)OC(C3C4=CC(=CC(=C4)OC)OC)C5=CC=C(C=C5)O)OC,VWAPPSRYPVADPA-AATRIKPKSA-N,1,6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
100946026,Hyuganin C,388.4,C21H24O7,"InChI=1S/C21H24O7/c1-11(12(2)22)10-25-19-17-15(28-21(4,5)20(19)26-13(3)23)8-6-14-7-9-16(24)27-18(14)17/h6-9,11,19-20H,10H2,1-5H3/t11?,19-,20-/m1/s1",CC(CO[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C(=O)C,GMHDTFBUYSRCCK-JWOXJJEYSA-N,1,2.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
100948947,"(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-Methyl-2-[[(2S)-4-methyl-2-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,11R,13R,14S,17R)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid",986.3,C56H83N5O10,"InChI=1S/C56H83N5O10/c1-31(2)25-41(58-46(65)22-19-33(5)39-20-21-40-47-44(63)29-37-28-38(62)23-24-55(37,7)48(47)45(64)30-56(39,40)8)52(68)61-49(32(3)4)53(69)60-43(27-36-17-13-10-14-18-36)51(67)59-42(26-35-15-11-9-12-16-35)50(66)57-34(6)54(70)71/h9-18,31-34,37-45,47-49,62-64H,19-30H2,1-8H3,(H,57,66)(H,58,65)(H,59,67)(H,60,69)(H,61,68)(H,70,71)/t33-,34+,37+,38-,39-,40+,41+,42+,43+,44-,45-,47-,48+,49+,55+,56-/m1/s1",C[C@H](CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)O)[C@H]3CC[C@@H]4[C@@]3(C[C@H]([C@H]5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C,WGDOPLRVVSIGKC-FYVKVWPSSA-N,3,7.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
100948948,"(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-Methyl-2-[[(2R)-4-methyl-2-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,11R,13R,14S,17R)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid",986.3,C56H83N5O10,"InChI=1S/C56H83N5O10/c1-31(2)25-41(58-46(65)22-19-33(5)39-20-21-40-47-44(63)29-37-28-38(62)23-24-55(37,7)48(47)45(64)30-56(39,40)8)52(68)61-49(32(3)4)53(69)60-43(27-36-17-13-10-14-18-36)51(67)59-42(26-35-15-11-9-12-16-35)50(66)57-34(6)54(70)71/h9-18,31-34,37-45,47-49,62-64H,19-30H2,1-8H3,(H,57,66)(H,58,65)(H,59,67)(H,60,69)(H,61,68)(H,70,71)/t33-,34-,37+,38-,39-,40+,41-,42-,43-,44-,45-,47-,48+,49-,55+,56-/m1/s1",C[C@H](CCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](C)C(=O)O)[C@H]3CC[C@@H]4[C@@]3(C[C@H]([C@H]5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C,WGDOPLRVVSIGKC-GOAJJQTKSA-N,1,7.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
100948949,"(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-Amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,11R,13R,14S,17R)-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]pentanamide",985.3,C56H84N6O9,"InChI=1S/C56H84N6O9/c1-31(2)25-41(59-46(66)22-19-33(5)39-20-21-40-47-44(64)29-37-28-38(63)23-24-55(37,7)48(47)45(65)30-56(39,40)8)53(70)62-49(32(3)4)54(71)61-43(27-36-17-13-10-14-18-36)52(69)60-42(26-35-15-11-9-12-16-35)51(68)58-34(6)50(57)67/h9-18,31-34,37-45,47-49,63-65H,19-30H2,1-8H3,(H2,57,67)(H,58,68)(H,59,66)(H,60,69)(H,61,71)(H,62,70)/t33-,34-,37+,38-,39-,40+,41-,42-,43-,44-,45-,47-,48+,49-,55+,56-/m1/s1",C[C@H](CCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](C)C(=O)N)[C@H]3CC[C@@H]4[C@@]3(C[C@H]([C@H]5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C,MBZJMICUPWGAOX-GOAJJQTKSA-N,1,7.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
100950317,Rada16-I,1671.7,C64H110N28O25,"InChI=1S/C64H110N28O25/c1-25(78-52(108)33(65)13-9-17-74-61(66)67)48(104)89-37(21-41(93)94)56(112)82-26(2)45(101)86-34(14-10-18-75-62(68)69)53(109)79-29(5)49(105)90-38(22-42(95)96)57(113)83-27(3)46(102)87-35(15-11-19-76-63(70)71)54(110)80-30(6)50(106)91-39(23-43(97)98)58(114)84-28(4)47(103)88-36(16-12-20-77-64(72)73)55(111)81-31(7)51(107)92-40(24-44(99)100)59(115)85-32(8)60(116)117/h25-40H,9-24,65H2,1-8H3,(H,78,108)(H,79,109)(H,80,110)(H,81,111)(H,82,112)(H,83,113)(H,84,114)(H,85,115)(H,86,101)(H,87,102)(H,8",C[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C)C(=N[C@@H](CC(=O)O)C(=N[C@@H](C)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CCCNC(=N)N)N)O,DSLDJNMBBMGQQG-FLFZXROJSA-N,3,-5.6,1,NA,NA,2,NA,1,NA,NA,77,NA,NA,153,NA,77,NA,NA,3,4
100950619,Nbd-csa,1422.8,C71H119N15O15,"InChI=1S/C71H119N15O15/c1-24-26-29-45(15)61(88)60-65(92)74-47(25-2)66(93)79(17)38-55(87)80(18)51(34-39(3)4)64(91)76-56(43(11)12)70(97)81(19)52(35-40(5)6)63(90)73-46(16)62(89)75-49(30-27-28-33-72-48-31-32-50(86(99)100)58-57(48)77-101-78-58)67(94)82(20)53(36-41(7)8)68(95)83(21)54(37-42(9)10)69(96)84(22)59(44(13)14)71(98)85(60)23/h24,26,31-32,39-47,49,51-54,56,59-61,72,88H,25,27-30,33-38H2,1-23H3,(H,73,90)(H,74,92)(H,75,89)(H,76,91)/b26-24+/t45-,46+,47+,49-,51+,52+,53+,54+,56+,59+,60+,61-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)CCCCNC2=CC=C(C3=NON=C23)[N+](=O)[O-])C)CC(C)C)C)C(C)C)CC(C)C)C)C,ZZTSDKSJXQDWBK-PFOJLSJCSA-N,2,9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
100956408,"N-[(1S)-2,3-Dihydro-1H-inden-1-yl]-N-prop-2-ynylmethanesulfonamide",249.33,C13H15NO2S,"InChI=1S/C13H15NO2S/c1-3-10-14(17(2,15)16)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m0/s1",CS(=O)(=O)N(CC#C)[C@H]1CCC2=CC=CC=C12,USVOYPBHYXTDPH-ZDUSSCGKSA-N,4,1.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,186,NA,93,93,NA,3,4
100962650,"5-[(1S,2R,4R)-7-Azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2,4-oxadiazole",179.22,C9H13N3O,"InChI=1S/C9H13N3O/c1-5-10-9(13-12-5)7-4-6-2-3-8(7)11-6/h6-8,11H,2-4H2,1H3/t6-,7-,8+/m1/s1",CC1=NOC(=N1)[C@@H]2C[C@H]3CC[C@@H]2N3,DCXSASGOFIVZCG-PRJMDXOYSA-N,3,1,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
100962651,"5-[(1S,2R,4R)-7-Azabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-amine",180.21,C8H12N4O,"InChI=1S/C8H12N4O/c9-8-11-7(13-12-8)5-3-4-1-2-6(5)10-4/h4-6,10H,1-3H2,(H2,9,12)/t4-,5-,6+/m1/s1",C1C[C@H]2[C@@H](C[C@@H]1N2)C3=NC(=NO3)N,XODBGPCGVOHHEP-PBXRRBTRSA-N,3,0.2,2,NA,NA,NA,NA,1,NA,NA,186,NA,NA,NA,NA,93,NA,NA,2,3
100966912,Isohimbacine,345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h12,14-18,20-21H,4-11,13H2,1-3H3/b19-12+/t14-,15-,16+,17+,18-,20-,21+/m0/s1",C[C@H]1CCC[C@@H](N1C)C/C=C/2\\[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,SVFAJETUQHWCFK-UTBKROCHSA-N,1,4.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
100984821,Lipofectamine,920.5,C54H107N6O5,"InChI=1S/C54H106N6O5/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-52(61)64-49-50(65-53(62)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)48-60(3,4)47-46-59-54(63)51(58-45-37-42-56)38-35-43-57-44-36-41-55/h19-22,50-51,57-58H,5-18,23-49,55-56H2,1-4H3/p+1/b21-19-,22-20-",CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(C[N+](C)(C)CCNC(=O)C(CCCNCCCN)NCCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC,SDUUFYGDEZFXCY-WRBBJXAJSA-O,5,13.1,8,NA,NA,4,NA,14,NA,NA,405,NA,NA,202,NA,708,NA,NA,3,26
100988942,"2-[(4R,5S,7R,25S,26R,31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid",954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12?,18-,22?,30+,31-,33+,34-,41+/m1/s1",C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C([C@@H](C(=O)O6)O)C(C(=O)O3)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-LLGRBVSMSA-N,4,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
100999257,Pefabloc PK,465.6,C25H27N3O4S,"InChI=1S/C25H27N3O4S/c1-18-8-15-23(16-9-18)33(31,32)28-24(17-10-20-6-4-3-5-7-20)25(30)27-22-13-11-21(12-14-22)26-19(2)29/h3-9,11-16,24,28H,10,17H2,1-2H3,(H,26,29)(H,27,30)",CC1=CC=C(C=C1)S(=O)(=O)NC(CCC2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)NC(=O)C,HMKYVSVLDKABHL-UHFFFAOYSA-N,1,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
100999778,3-Deaza-cADPR,540.31,C16H22N4O13P2,"InChI=1S/C16H22N4O13P2/c17-14-9-6-1-2-19(14)15-12(23)10(21)7(31-15)3-29-34(25,26)33-35(27,28)30-4-8-11(22)13(24)16(32-8)20(6)5-18-9/h1-2,5,7-8,10-13,15-17,21-24H,3-4H2,(H,25,26)(H,27,28)/t7-,8-,10-,11-,12-,13-,15-,16-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC4=C(C3=N)N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)O)O,LIISLXGJPNVAHQ-DDFVUHOFSA-N,3,-5.4,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
101005525,Timosaponin AIII,740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20?,21+,22-,23+,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1,MMTWXUQMLQGAPC-LHYJNSAFSA-N,4,3.3,1,1,NA,NA,NA,1,NA,NA,77,77,NA,NA,NA,77,NA,NA,3,3
101014144,"DP-5,6-Adtn",263.37,C16H25NO2,"InChI=1S/C16H25NO2/c1-10(2)17(11(3)4)13-6-7-14-12(9-13)5-8-15(18)16(14)19/h5,8,10-11,13,18-19H,6-7,9H2,1-4H3",CC(C)N(C1CCC2=C(C1)C=CC(=C2O)O)C(C)C,WTYNRTBRAUFJLL-UHFFFAOYSA-N,1,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
101014676,"[(4R)-4-[2,6-Dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol",414.6,C27H42O3,"InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21?,22?/m1/s1",CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@@H]2C=C(C3CC2C3(C)C)CO)OC,CFMRIVODIXTERW-ITAUSPCMSA-N,4,7.4,1,NA,1,4,1,4,1,NA,76,NA,76,305,76,305,76,NA,6,12
101035260,GluR3B peptide,1973.1,C87H125N23O30,"InChI=1S/C87H125N23O30/c1-5-43(4)70(84(137)107-60(41-112)82(135)105-58(86(139)140)38-65(92)117)109-76(129)51(25-29-63(90)115)98-73(126)50(24-28-62(89)114)99-79(132)57(39-68(122)123)103-81(134)59(40-111)106-78(131)55(34-44-14-8-6-9-15-44)104-83(136)61-19-13-33-110(61)85(138)69(42(2)3)108-80(133)56(35-45-16-10-7-11-17-45)102-72(125)49(18-12-32-95-87(93)94)97-74(127)53(27-31-67(120)121)100-77(130)54(36-46-20-22-47(113)23-21-46)101-75(128)52(26-30-66(118)119)96-71(124)48(88)37-64(91)116/h6-11,14-17,20-23,42-43,",CC[C@H](C)[C@@H](C(=N[C@@H](CO)C(=N[C@@H](CC(=N)O)C(=O)O)O)O)N=C([C@H](CCC(=N)O)N=C([C@H](CCC(=N)O)N=C([C@H](CC(=O)O)N=C([C@H](CO)N=C([C@H](CC1=CC=CC=C1)N=C([C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C([C@H](CC3=CC=CC=C3)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCC(=O)O)N=C([C@H](CC4=CC=C(C=C4)O)N=C([C@H](CCC(=O)O)N=C([C@H](CC(=N)O)N)O)O)O)O)O)O)O)O)O)O)O)O,DMKYSJRHWROQKP-YMJBZYOCSA-N,1,0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
101042548,Oleoside,390.34,C16H22O11,"InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/b6-2+/t7-,9+,11+,12-,13+,15-,16-/m0/s1",C/C=C/1\\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC(=O)O,PNMNSRMFRJNZFD-IPEIANHJSA-N,4,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
101052392,9-cis-Neoxanthin,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19-,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(\\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\\C=C\\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C,PGYAYSRVSAJXTE-IFHYNVJDSA-N,1,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101061521,Prosaptide TX15-2,1738.9,C75H123N19O28,"InChI=1S/C75H123N19O28/c1-10-34(4)57(72(118)90-50(33-95)69(115)89-49(75(121)122)29-40-19-21-41(98)22-20-40)92-65(111)45(24-26-54(103)104)84-62(108)42(17-13-15-27-76)82-63(109)44(23-25-53(101)102)85-74(120)60(39(9)97)94-64(110)43(18-14-16-28-77)83-66(112)46(30-51(78)99)86-67(113)47(31-52(79)100)87-68(114)48(32-55(105)106)88-71(117)58(35(5)11-2)93-73(119)59(36(6)12-3)91-61(107)37(7)81-70(116)56(80)38(8)96/h19-22,34-39,42-50,56-60,95-98H,10-18,23-33,76-77,80H2,1-9H3,(H2,78,99)(H2,79,100)(H,81,116)(H,82,109)(H,",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)N,JITNKCNLPHGSQM-QOKYEXBXSA-N,1,-13.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101061640,"(4S,7S)-5-Oxo-4-phenylmethoxycarbonyl-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylic acid",363.4,C18H21NO5S,"InChI=1S/C18H21NO5S/c20-16-13(18(23)24-11-12-5-2-1-3-6-12)9-10-25-15-8-4-7-14(17(21)22)19(15)16/h1-3,5-6,13-15H,4,7-11H2,(H,21,22)/t13-,14-,15?/m0/s1",C1C[C@H](N2C(C1)SCC[C@@H](C2=O)C(=O)OCC3=CC=CC=C3)C(=O)O,JRPRHWJVXHWMIY-ZYOSVBKOSA-N,1,2.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101071730,"Methyl (1aS,4aS,8aR)-4a,8,8-trimethyl-1,1a,4,5,6,7-hexahydrocyclopropa[j]naphthalene-2-carboxylate",248.36,C16H24O2,"InChI=1S/C16H24O2/c1-14(2)7-5-8-15(3)9-6-11(13(17)18-4)12-10-16(12,14)15/h6,12H,5,7-10H2,1-4H3/t12-,15+,16-/m1/s1",C[C@@]12CCCC([C@]13C[C@@H]3C(=CC2)C(=O)OC)(C)C,RYUNKXCKMNQCED-UHOFOFEASA-N,1,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101092862,"beta,beta-Diphenylphenylalanine",317.4,C21H19NO2,"InChI=1S/C21H19NO2/c22-19(20(23)24)21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H,22H2,(H,23,24)/t19-/m1/s1",C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)[C@@H](C(=O)O)N,RNFRMTOEKIANFS-LJQANCHMSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101099404,"(3S,13S,14R,17S,20S)-1beta,25-Dihydroxycholecalciferol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m0/s1",C[C@@H](CCCC(C)(C)O)[C@@H]1CC[C@H]\\2[C@]1(CCC/C2=C\\C=C/3\\C[C@@H](C[C@H](C3=C)O)O)C,GMRQFYUYWCNGIN-FAUDWNASSA-N,5,5.1,9,1,NA,7,NA,23,NA,NA,441,49,NA,343,NA,1127,NA,NA,4,40
101102973,"3-[2-[[3-(2-Carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3E)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7+,25-14?,29-15?",C/C=C/1\\C(C(=O)N=C1C=C2C(=C(C(=CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)N2)CCC(=O)O)C)C,GLWKVDXAQHCAIO-BFLMWQRJSA-N,4,2.3,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
101115722,2-S-Cysteinyldopaenkephalin,690.8,C31H42N6O10S,"InChI=1S/C31H42N6O10S/c1-16(2)10-22(31(46)47)37-29(43)21(11-17-6-4-3-5-7-17)36-25(40)14-34-24(39)13-35-28(42)19(32)12-18-8-9-23(38)26(41)27(18)48-15-20(33)30(44)45/h3-9,16,19-22,38,41H,10-15,32-33H2,1-2H3,(H,34,39)(H,35,42)(H,36,40)(H,37,43)(H,44,45)(H,46,47)/t19-,20?,21-,22-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=C(C(=C(C=C2)O)O)SCC(C(=O)O)N)N,LGNQXBSUTZZXFH-UZVDJONISA-N,1,-4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
101115723,5-S-Cysteinyldopaenkephalin,690.8,C31H42N6O10S,"InChI=1S/C31H42N6O10S/c1-16(2)8-22(31(46)47)37-29(43)21(10-17-6-4-3-5-7-17)36-26(40)14-34-25(39)13-35-28(42)19(32)9-18-11-23(38)27(41)24(12-18)48-15-20(33)30(44)45/h3-7,11-12,16,19-22,38,41H,8-10,13-15,32-33H2,1-2H3,(H,34,39)(H,35,42)(H,36,40)(H,37,43)(H,44,45)(H,46,47)/t19-,20?,21-,22-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC(=C(C(=C2)SCC(C(=O)O)N)O)O)N,FRXUYAUBELIXJW-UZVDJONISA-N,3,-4.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
101118464,Cyclo[Arg-Cys(1)-DL-xiThr-DL-Lys-Ser-aIle-DL-Pro-DL-Pro-aIle-D-Cys(1)-D-Phe-DL-Pro-Asp-Gly],1513.8,C67H104N18O18S2,"InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(",CC[C@@H](C)[C@H]1C(=O)N[C@@H]2CSSC[C@@H](C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)[C@H](C)CC)CO)CCCCN)C(C)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C5CCCN5C(=O)[C@H](NC2=O)CC6=CC=CC=C6)CC(=O)O)CCCN=C(N)N,QQBRBPSSMDPLLA-WWHQHVJVSA-N,1,-4.2,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
101123702,"(R)-(4-Methyl-1,3-thiazol-5-yl)-phenylmethanamine",204.29,C11H12N2S,"InChI=1S/C11H12N2S/c1-8-11(14-7-13-8)10(12)9-5-3-2-4-6-9/h2-7,10H,12H2,1H3/t10-/m1/s1",CC1=C(SC=N1)[C@@H](C2=CC=CC=C2)N,VDKZCTMYVCPCSU-SNVBAGLBSA-N,1,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
101134421,Kisspeptin-13,1626.8,C78H107N21O18,"InChI=1S/C78H107N21O18/c1-41(2)29-49(79)77(117)99-28-14-22-61(99)76(116)97-59(37-64(82)104)73(113)93-55(33-45-23-25-47(101)26-24-45)70(110)95-57(35-62(80)102)72(112)94-56(34-46-38-87-50-20-12-11-19-48(46)50)71(111)96-58(36-63(81)103)74(114)98-60(40-100)75(115)92-54(32-44-17-9-6-10-18-44)67(107)88-39-65(105)89-53(30-42(3)4)69(109)90-51(21-13-27-86-78(84)85)68(108)91-52(66(83)106)31-43-15-7-5-8-16-43/h5-12,15-20,23-26,38,41-42,49,51-61,87,100-101H,13-14,21-22,27-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,8",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=N[C@@H](CC(=N)O)C(=N[C@@H](CC2=CC=C(C=C2)O)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CC3=CNC4=CC=CC=C43)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CO)C(=N[C@@H](CC5=CC=CC=C5)C(=NCC(=N[C@@H](CC(C)C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC6=CC=CC=C6)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)N,JIGIJNKESDREHJ-WOUDKVOTSA-N,2,6.6,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,NA,NA,NA,NA,NA,1,2
101136808,Schardinger beta-dextrin,1135,C42H70O35,"InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+/m0/s1",C(C1[C@@H]2C([C@@H]([C@H](O1)O[C@@H]3C(O[C@@H]([C@H](C3O)O)O[C@@H]4C(O[C@@H]([C@H](C4O)O)O[C@@H]5C(O[C@@H]([C@H](C5O)O)O[C@@H]6C(O[C@@H]([C@H](C6O)O)O[C@@H]7C(O[C@@H]([C@H](C7O)O)O[C@@H]8C(O[C@H](O2)[C@H](C8O)O)CO)CO)CO)CO)CO)CO)O)O)O,WHGYBXFWUBPSRW-OYBHPSSDSA-N,8,-15,37,3,2,19,NA,35,3,NA,1884,153,102,968,NA,1782,153,NA,6,99
101143831,Vggvg,387.43,C16H29N5O6,"InChI=1S/C16H29N5O6/c1-8(2)13(17)15(26)19-5-10(22)18-6-11(23)21-14(9(3)4)16(27)20-7-12(24)25/h8-9,13-14H,5-7,17H2,1-4H3,(H,18,22)(H,19,26)(H,20,27)(H,21,23)(H,24,25)/t13-,14-/m0/s1",CC(C)[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)N,WLCDHELEWYMFEO-KBPBESRZSA-N,1,-3.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
101145056,Sargaquinoic acid,424.6,C27H36O4,"InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14+",CC1=CC(=O)C=C(C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\CCC=C(C)C)/C(=O)O,IKUIJYZNRMQNBM-PIIINLNPSA-N,5,6.6,3,1,NA,NA,NA,NA,NA,NA,246,82,NA,NA,NA,NA,NA,NA,2,4
101154558,"(2S)-2-[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoic acid",499.26,C13H19N5O12P2,"InChI=1S/C13H19N5O12P2/c1-5(13(21)22)29-32(25,26)30-31(23,24)27-2-6-8(19)9(20)12(28-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/t5-,6+,8+,9+,12+/m0/s1",C[C@@H](C(=O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O,GNHJZURRZMWLRO-MACXSXHHSA-N,1,-4.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
101155180,Collinsonidin,767,C41H66O13,"InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-33-31(48)32(23(44)19-51-33)54-34-30(47)29(46)28(45)24(18-42)52-34/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,40+,41-/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O,OOEDWIOAWQLSNT-WQEISSACSA-N,1,3.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
101155755,"(3R)-3-[[2-[2-[2-[[(2R)-3-Carboxy-2-[[(2R)-3-carboxy-2-[[2-[2-[2-[[(2R)-3-carboxy-2-[[(2R)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxypropylidene]amino]ethoxy]ethoxy]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxypropylidene]amino]ethoxy]ethoxy]-1-hydroxyethy",1778.8,C77H115N15O33,"InChI=1S/C77H115N15O33/c1-43(2)31-48(85-67(109)47(79)17-11-12-18-78)76(118)92-66(44(3)4)77(119)91-50(33-46-15-9-6-10-16-46)72(114)86-49(32-45-13-7-5-8-14-45)71(113)90-56(39-64(105)106)75(117)89-53(36-61(99)100)70(112)82-20-23-121-26-29-124-41-58(94)83-54(37-62(101)102)73(115)87-51(34-59(95)96)68(110)80-19-22-120-25-28-123-40-57(93)84-55(38-63(103)104)74(116)88-52(35-60(97)98)69(111)81-21-24-122-27-30-125-42-65(107)108/h5-10,13-16,43-44,47-56,66H,11-12,17-42,78-79H2,1-4H3,(H,80,110)(H,81,111)(H,82,112)(H,83,",CC(C)C[C@@H](C(=N[C@@H](C(C)C)C(=N[C@@H](CC1=CC=CC=C1)C(=N[C@@H](CC2=CC=CC=C2)C(=N[C@H](CC(=O)O)C(=N[C@H](CC(=O)O)C(=NCCOCCOCC(=N[C@H](CC(=O)O)C(=N[C@H](CC(=O)O)C(=NCCOCCOCC(=N[C@H](CC(=O)O)C(=N[C@H](CC(=O)O)C(=NCCOCCOCC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CCCCN)N)O,WBJLGPFBVYZQAL-WSMUPCCWSA-N,1,-4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,266,NA,NA,1,4
101157554,Modified amino acid,674.8,C42H46N2O6,"InChI=1S/C42H46N2O6/c1-3-49-39(47)41(43-29-45)25-35-17-9-31(10-18-35)5-7-33-13-21-37(22-14-33)27-42(44-30-46,40(48)50-4-2)28-38-23-15-34(16-24-38)8-6-32-11-19-36(26-41)20-12-32/h9-24,29-30H,3-8,25-28H2,1-2H3,(H,43,45)(H,44,46)",CCOC(=O)C1(CC2=CC=C(CCC3=CC=C(CC(CC4=CC=C(CCC5=CC=C(C1)C=C5)C=C4)(C(=O)OCC)NC=O)C=C3)C=C2)NC=O,VSQTXHLXGYQAJB-UHFFFAOYSA-N,1,7.8,2,NA,NA,1,NA,3,NA,NA,141,NA,NA,71,NA,212,NA,NA,3,6
101158848,"(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-5-carbamimidamido-1-hyd",2208.7,C98H178N38O20,InChI=1S/C98H178N38O20/c1-15-53(10)74(134-86(148)66(31-25-39-117-98(110)111)125-83(145)63(28-22-36-114-95(104)105)124-84(146)64(29-23-37-115-96(106)107)126-88(150)68(41-51(6)7)132-93(155)75(54(11)16-2)136-94(156)76(55(12)17-3)135-90(152)69(42-52(8)9)131-80(142)60(101)40-50(4)5)92(154)128-65(30-24-38-116-97(108)109)85(147)123-62(27-19-21-35-100)82(144)127-67(32-33-73(102)138)81(143)120-56(13)78(140)129-70(43-58-45-112-48-118-58)87(149)121-57(14)79(141)130-71(44-59-46-113-49-119-59)89(151)133-72(47-137)91(153,CC[C@H](C)[C@@H](C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCCN)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](C)C(=N[C@@H](CC1=CN=CN1)C(=N[C@@H](C)C(=N[C@@H](CC2=CN=CN2)C(=N[C@@H](CO)C(=N[C@@H](CCCCN)C(=N)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C([C@H](CCCNC(=N)N)N=C([C@H](CC(C)C)N=C([C@H]([C@@H](C)CC)N=C([C@H]([C@@H](C)CC)N=C([C@H](CC(C)C)N=C([C@H](CC(C)C)N)O)O)O)O)O)O)O)O,JFUATSBHSIEKIL-HRTOGYPRSA-N,1,6.3,3,NA,NA,NA,NA,NA,NA,NA,232,NA,NA,NA,NA,NA,NA,NA,1,3
101167852,"3,11,23-Trioxo-7alpha,15alpha-dihydroxy-5alpha-lanosta-8-ene-26-oic acid",516.7,C30H44O7,"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19-,21+,23+,28+,29-,30+/m1/s1",C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O,DYOKDAQBNHPJFD-HMOSSSIVSA-N,3,2.2,3,NA,NA,1,NA,1,NA,NA,223,NA,NA,74,NA,74,NA,NA,3,5
101171221,"1,3,5-Trihydroxy-8-methoxyxanthone",274.22,C14H10O6,"InChI=1S/C14H10O6/c1-19-9-3-2-7(16)14-12(9)13(18)11-8(17)4-6(15)5-10(11)20-14/h2-5,15-17H,1H3",COC1=C2C(=C(C=C1)O)OC3=CC(=CC(=C3C2=O)O)O,LQEJBIQAJBRLMB-UHFFFAOYSA-N,1,2.4,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
101173255,(1R)-2-(6-Chloropyridin-3-yl)-9-azabicyclo[4.2.1]non-2-ene,234.72,C13H15ClN2,"InChI=1S/C13H15ClN2/c14-13-7-4-9(8-15-13)11-3-1-2-10-5-6-12(11)16-10/h3-4,7-8,10,12,16H,1-2,5-6H2/t10?,12-/m1/s1",C1CC2CC[C@@H](N2)C(=C1)C3=CN=C(C=C3)Cl,TVSNVPGPFGAKPT-TVKKRMFBSA-N,3,2.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
101178785,"4-[3-(Tert-butylamino)-2-hydroxypropoxy]-5,7-ditritio-1,3-dihydrobenzimidazol-2-one",283.35,C14H21N3O3,"InChI=1S/C14H21N3O3/c1-14(2,3)15-7-9(18)8-20-11-6-4-5-10-12(11)17-13(19)16-10/h4-6,9,15,18H,7-8H2,1-3H3,(H2,16,17,19)/i5T,6T",[3H]C1=CC(=C(C2=C1NC(=O)N2)OCC(CNC(C)(C)C)O)[3H],UMQUQWCJKFOUGV-JVDRHMSSSA-N,1,0.5,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
101179127,Ac-YAVD-CHO,492.5,C23H32N4O8,"InChI=1S/C23H32N4O8/c1-12(2)20(23(35)26-16(11-28)10-19(31)32)27-21(33)13(3)24-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,34)(H,25,29)(H,26,35)(H,27,33)(H,31,32)/t13-,16-,18-,20-/m0/s1",C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C,IGZULFMCPSSIHS-SJVNDZIOSA-N,1,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101205708,"(2R)-2-[[(2S,3R)-2-[[(2R)-2-[[1-[(2R)-2-[[(2R)-2-[[(2S,3S)-3-[(2R,3S,4R,5R,6R)-3-Acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[4-carboxy-2-[[(2S)-3-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]butanoyl]amino]-6-aminohexanoyl]amino]-",2070.199,C88H140N20O37,InChI=1S/C88H140N20O37/c1-8-40(4)65(83(137)104-53(86(140)141)30-39(2)3)106-79(133)51(31-44-17-19-45(114)20-18-44)103-82(136)56-16-13-29-108(56)85(139)50(15-10-12-28-90)101-75(129)46(14-9-11-27-89)100-84(138)66(42(6)142-87-67(95-43(7)113)72(69(124)58(38-112)143-87)145-88-71(126)70(125)68(123)57(37-111)144-88)107-73(127)41(5)94-78(132)52(32-59(91)115)102-80(134)54(35-109)97-62(118)34-92-61(117)33-93-74(128)47(22-25-63(119)120)98-77(131)49(23-26-64(121)122)99-81(135)55(36-110)105-76(130)48-21-24-60(116)96-48/h,CC[C@@H](C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@@H](CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@H](C)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)NC(=O)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]5CCC(=O)N5,UTQHLYJFMFKSGI-ZUMWLQPESA-N,2,-14.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
101213140,"3-[(1R,2S,3S,7S,8S,13S,17R,18R,19R)-2,7,18-Tris(2-amino-2-oxoethyl)-3,13-bis(3-amino-3-oxopropyl)-17-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanamide",932.2,C48H73N11O8,"InChI=1S/C48H73N11O8/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43/h19,23,26-29,43,56,60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67)/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+/m1/s1",CC1=C2[C@@]([C@@H](C(=CC3=NC(=C(C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)NC[C@@H](C)O)CC(=O)N)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)C)[C@H](C3(C)C)CCC(=O)N)N2)CCC(=O)N)(C)CC(=O)N,YWEKGBYEWARIKA-OGYOCKPLSA-N,0,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
101216392,H-Thr-Arg-Thr-Lys-Ile-Asp-Trp-Asn-Lys-Ile-Leu-Ser-OH,1474.7,C66H111N19O19,"InChI=1S/C66H111N19O19/c1-9-33(5)51(62(100)80-43(26-32(3)4)57(95)82-47(31-86)65(103)104)83-54(92)40(20-13-15-23-67)75-59(97)45(28-48(69)89)79-58(96)44(27-37-30-74-39-19-12-11-18-38(37)39)78-60(98)46(29-49(90)91)81-63(101)52(34(6)10-2)84-55(93)41(21-14-16-24-68)77-64(102)53(36(8)88)85-56(94)42(22-17-25-73-66(71)72)76-61(99)50(70)35(7)87/h11-12,18-19,30,32-36,40-47,50-53,74,86-88H,9-10,13-17,20-29,31,67-68,70H2,1-8H3,(H2,69,89)(H,75,97)(H,76,99)(H,77,102)(H,78,98)(H,79,96)(H,80,100)(H,81,101)(H,82,95)(H,83,92",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)N,VGATVEQTBKCOSE-JPZXPHOWSA-N,1,-8.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
101218950,3DG-Imidazolone,360.37,C13H24N6O6,"InChI=1S/C13H24N6O6/c14-6(11(24)25)2-1-3-16-12(15)19-13-17-7(10(23)18-13)4-8(21)9(22)5-20/h6-9,20-22H,1-5,14H2,(H,24,25)(H4,15,16,17,18,19,23)/t6-,7?,8?,9?/m0/s1",C(C[C@@H](C(=O)O)N)CN=C(N)NC1=NC(C(=O)N1)CC(C(CO)O)O,KRWOFHGSYVRENX-JUGFDQIVSA-N,1,-6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101221397,n-(Phosphonomethyl)iminodiacetate,227.11,C5H10NO7P,"InChI=1S/C5H10NO7P/c1-4(7)12-6(13-5(2)8)3-14(9,10)11/h3H2,1-2H3,(H2,9,10,11)",CC(=O)ON(C[P+](O)(O)[O-])OC(=O)C,APMWLHUJZATGDA-UHFFFAOYSA-N,1,-1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
101226411,Devd-afc,693.6,C30H36FN5O13,"InChI=1S/C30H36FN5O13/c1-13(2)26(36-27(45)18(6-7-22(38)39)34-29(47)19(10-23(40)41)32-14(3)37)30(48)35-20(11-24(42)43)28(46)33-16-4-5-17-15(12-31)8-25(44)49-21(17)9-16/h4-5,8-9,13,18-20,26H,6-7,10-12H2,1-3H3,(H,32,37)(H,33,46)(H,34,47)(H,35,48)(H,36,45)(H,38,39)(H,40,41)(H,42,43)/t18-,19-,20-,26-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)CF)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C,CQGCLSUVDOLWCN-RNVDEAKXSA-N,4,-1.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
101236267,p5 Ligand for Dnak and DnaJ,1028.3,C44H81N15O11S,"InChI=1S/C44H81N15O11S/c1-22(2)17-29(55-34(61)26(45)21-71)36(63)56-30(18-23(3)4)37(64)57-31(19-24(5)6)38(65)58-32(20-60)39(66)52-25(7)41(68)59-16-10-13-33(59)40(67)53-27(11-8-14-50-43(46)47)35(62)54-28(42(69)70)12-9-15-51-44(48)49/h22-33,60,71H,8-21,45H2,1-7H3,(H,52,66)(H,53,67)(H,54,62)(H,55,61)(H,56,63)(H,57,64)(H,58,65)(H,69,70)(H4,46,47,50)(H4,48,49,51)/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1",C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N,YARIWLPJPDMXIL-MBZPSOJASA-N,1,-5.8,3,NA,NA,NA,NA,1,NA,NA,237,NA,NA,NA,NA,79,NA,NA,2,4
101244015,Sessilifoliamide A,307.4,C17H25NO4,"InChI=1S/C17H25NO4/c1-3-11-15-12-6-7-14(19)18(12)8-4-5-13(15)21-17(11)9-10(2)16(20)22-17/h10-13,15H,3-9H2,1-2H3/t10-,11-,12-,13+,15+,17?/m0/s1",CC[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2OC14C[C@@H](C(=O)O4)C,NFYZOOYSCQVNBR-XKRVDTRPSA-N,1,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101244018,"[(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-Amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate",959.2,C46H91N2O16P,"InChI=1S/C46H91N2O16P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(50)32(48-45(58)34(51)29-27-25-23-21-18-16-14-12-10-8-6-4-2)31-61-65(59,60)64-44-42(57)40(55)39(54)41(56)43(44)63-46-36(47)38(53)37(52)35(30-49)62-46/h32-44,46,49-57H,3-31,47H2,1-2H3,(H,48,58)(H,59,60)/t32?,33?,34?,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,46-/m1/s1",CCCCCCCCCCCCCCCC(C(COP(=O)(O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O,QJHGLUHRIJKYFI-UNMPAYQISA-N,2,4.7,1,NA,NA,3,NA,1,1,NA,71,NA,NA,212,NA,71,71,NA,4,6
101244456,BODIPY-pirenzepine,764.7,C40H43BF2N8O3S,"InChI=1S/C40H43BF2N8O3S/c42-41(43)51-30(14-15-31(51)27-29-13-17-33(46-29)36-12-8-26-55-36)16-18-37(52)44-19-5-1-2-6-21-48-22-24-49(25-23-48)28-38(53)50-35-11-4-3-9-32(35)40(54)47-34-10-7-20-45-39(34)50/h3-4,7-15,17,20,26-27H,1-2,5-6,16,18-19,21-25,28H2,(H,44,52)(H,47,54)/b29-27+",B(N1C(=CC=C1/C=C/2\\C=CC(=N2)C3=CC=CS3)CCC(=O)NCCCCCCN4CCN(CC4)CC(=O)N5C6=CC=CC=C6C(=O)NC7=C5N=CC=C7)(F)F,QGXCAYBSIKPOHP-ORIPQNMZSA-N,5,NULL,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,1,1
101246196,"(1R,19R)-N-[(2R)-2-[[1-(5,6-Dimethyl-1H-benzimidazole-1-yl)-1-deoxy-alpha-D-ribofuranose]-3-O-ylphosphonyloxy]propyl]-1,2alpha,5,7alpha,12,12,15,17beta-octamethyl-2,7,18beta-tris(carbamoylmethyl)-3alpha,8alpha,13alpha-tris(2-carbamoylethyl)-23-hydro-24-dehydrocorrin-17-propionamide",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32-,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-QQKWFSJISA-N,0,-3.9,51,113,NA,16,NA,22,NA,1,2521,5586,NA,791,NA,1088,NA,49,5,203
101248759,N-Acetyl-Lys-Leu-Val-Phe-Phe-Ala-Glu-NH(2),894.1,C45H67N9O10,"InChI=1S/C45H67N9O10/c1-26(2)23-34(51-41(60)33(49-29(6)55)19-13-14-22-46)44(63)54-38(27(3)4)45(64)53-36(25-31-17-11-8-12-18-31)43(62)52-35(24-30-15-9-7-10-16-30)42(61)48-28(5)40(59)50-32(39(47)58)20-21-37(56)57/h7-12,15-18,26-28,32-36,38H,13-14,19-25,46H2,1-6H3,(H2,47,58)(H,48,61)(H,49,55)(H,50,59)(H,51,60)(H,52,62)(H,53,64)(H,54,63)(H,56,57)/t28-,32-,33-,34-,35-,36-,38-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)C,IOZJCNIKDROZNV-LWFLANIVSA-N,1,-0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101248820,Nvp-ahw700-NX,752.3,C42H46ClN5O6,"InChI=1S/C42H46ClN5O6/c1-26(44-37-40(52)45-33-21-20-31(43)25-32(33)36(47-37)29-18-12-7-13-19-29)38(50)48-39(51)30(22-27-14-8-5-9-15-27)24-35(49)34(23-28-16-10-6-11-17-28)46-41(53)54-42(2,3)4/h5-21,25-26,30,34-35,37,44,49H,22-24H2,1-4H3,(H,45,52)(H,46,53)(H,48,50,51)/t26-,30+,34-,35+,37?/m0/s1",C[C@@H](C(=O)NC(=O)[C@H](CC1=CC=CC=C1)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)NC3C(=O)NC4=C(C=C(C=C4)Cl)C(=N3)C5=CC=CC=C5,RIXMJUMTBSBKML-LRUPJTPGSA-N,1,6.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101253710,Bahienoside A,902.9,C44H58N2O18,"InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41-45,47-54H,1-2,11-17H2,3-4H3/t20-,21-,22+,25+,29+,30+,31+,33+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m1/s1",COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CCN2CCC3=C([C@@H]2C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C=C)NC6=CC=CC=C36)C=C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O,LQIRTDPVBLPFPL-RSKCMWKRSA-N,3,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101254152,Angelicoidenol,170.25,C10H18O2,"InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6?,7-,8+,10?/m1/s1",CC1(C2C[C@@H](C1(C[C@H]2O)C)O)C,HLVIHBJQDKVEAL-CINMIUTLSA-N,1,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101256633,PKCzeta,1718,C76H128N30O16,"InChI=1S/C76H128N30O16/c1-6-41(4)59(106-61(111)47(78)39-107)70(120)104-55(35-43-24-26-45(108)27-25-43)68(118)101-52(21-13-31-91-74(83)84)64(114)98-49(19-11-29-89-72(79)80)62(112)95-38-58(109)96-42(5)60(110)97-51(20-12-30-90-73(81)82)63(113)100-54(23-15-33-93-76(87)88)66(116)103-56(36-44-37-94-48-17-8-7-16-46(44)48)69(119)102-53(22-14-32-92-75(85)86)65(115)99-50(18-9-10-28-77)67(117)105-57(71(121)122)34-40(2)3/h7-8,16-17,24-27,37,40-42,47,49-57,59,94,107-108H,6,9-15,18-23,28-36,38-39,77-78H2,1-5H3,(H,95,112)",CC[C@H](C)[C@@H](C(=N[C@@H](CC1=CC=C(C=C1)O)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=NCC(=N[C@@H](C)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CC2=CNC3=CC=CC=C32)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(C)C)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](CO)N)O,ISDDDWMHYBTNSA-RRIFIRBXSA-N,1,0.1,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,129,NA,NA,2,3
101260859,"(1R,2R,6S,7S,8S,9S,11R)-3,4,5,6,13,13-Hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene",380.9,C12H8Cl6O,"InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4-,5+,6-,7+,10-,11?/m0/s1",C1[C@H]2[C@H]3[C@@H]([C@@H]1[C@@H]4[C@H]2O4)C5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,DFBKLUNHFCTMDC-WXTGYIQRSA-N,10,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,1,1
101262727,"3-Benzofurancarboxamide, 2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-5-((1E)-3-((2-(4-hydroxyphenyl)ethyl)amino)-3-oxo-1-propenyl)-7-methoxy-, (2R,3R)-rel-",624.7,C36H36N2O8,"InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1",COC1=CC(=CC2=C1O[C@@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O,DROXVBRNXCRUHP-XALRPAEYSA-N,3,4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
101267449,"[(1S,2R,3Ar,4S,5S,6Z,9S,10S,11S,12Z,13aS)-3a,4,9,10,11-pentaacetyloxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate",684.8,C37H48O12,"InChI=1S/C37H48O12/c1-20-16-17-36(9,10)34(47-26(7)41)32(45-24(5)39)31(44-23(4)38)21(2)18-29-30(48-35(43)28-14-12-11-13-15-28)22(3)19-37(29,49-27(8)42)33(20)46-25(6)40/h11-18,20,22,29-34H,19H2,1-10H3/b17-16-,21-18-/t20-,22+,29-,30-,31-,32-,33-,34+,37+/m0/s1",C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(\\[C@@H]([C@@H]([C@H](C(/C=C\\[C@@H]([C@@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)/C)OC(=O)C,RYTCSZQAOPLOBB-QZIHWYHRSA-N,2,5.3,16,4,3,4,NA,19,NA,NA,914,228,171,228,NA,1085,NA,NA,5,46
101267459,"[(1S,2S,3Ar,4S,5S,6Z,9S,10R,11R,12R,13Z)-3a,4,9,10,11-pentaacetyloxy-12-hydroxy-2,5,8,8,12-pentamethyl-1,2,3,4,5,9,10,11-octahydrocyclopenta[12]annulen-1-yl] benzoate",700.8,C37H48O13,"InChI=1S/C37H48O13/c1-20-16-17-35(8,9)32(47-24(5)40)30(45-22(3)38)33(48-25(6)41)36(10,44)19-28-29(49-34(43)27-14-12-11-13-15-27)21(2)18-37(28,50-26(7)42)31(20)46-23(4)39/h11-17,19-21,29-33,44H,18H2,1-10H3/b17-16-,28-19-/t20-,21-,29-,30+,31-,32+,33+,36+,37+/m0/s1",C[C@H]1C[C@@]/2([C@H]([C@H](/C=C\\C([C@@H]([C@H]([C@H]([C@](/C=C2/[C@H]1OC(=O)C3=CC=CC=C3)(C)O)OC(=O)C)OC(=O)C)OC(=O)C)(C)C)C)OC(=O)C)OC(=O)C,NJQQWAAKIAOYTD-NCFZVROGSA-N,1,4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
101270482,"[(1S,2R,3R,4R,5R,6S,7S,8S,9S,10R,13R,14R,16S,17S)-11-Ethyl-5,7-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-8,14-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",1098.5,C67H103NO11,"InChI=1S/C67H103NO11/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-39-43-56(69)77-54-46-55(75-5)66-52-47-65(73)61(78-63(72)50-41-37-36-38-42-50)58(52)67(60(71)62(65)76-6,51-45-53(66)64(54,49-74-4)48-68(9-3)59(51)66)79-57(70)44-40-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h16-19,22-25,36-38,41-42,51-55,58-62,71,73H,7-15,20-21,26-35,39-40,43-49H2,1-6H3/b18-16-,19-17-,24-22-,25-23-/t51-,52+,53+,54+,55-,58+,59+,60-,61+,62-,64+,65+,66+,67-/m0/s1",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@@H]1C[C@@H]([C@@]23[C@H]4[C@@]1(CN([C@@H]2[C@H](C4)[C@@]5([C@@H]6[C@H]3C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)CC)COC)OC,BEYLZXDKKABXIH-ZDGJFYOESA-N,1,14.9,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
101270484,"[(1S,2R,3R,4R,5R,6S,7S,8S,9S,10R,13R,14R,16S,17S)-8-Hexadecanoyloxy-5,7-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-methyl-14-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",1060.5,C64H101NO11,"InChI=1S/C64H101NO11/c1-7-9-11-13-15-17-19-21-22-24-25-27-29-31-36-40-53(66)74-51-43-52(72-5)63-49-44-62(70)58(75-60(69)47-38-34-33-35-39-47)55(49)64(57(68)59(62)73-6,48-42-50(63)61(51,46-71-4)45-65(3)56(48)63)76-54(67)41-37-32-30-28-26-23-20-18-16-14-12-10-8-2/h15,17,21-22,33-35,38-39,48-52,55-59,68,70H,7-14,16,18-20,23-32,36-37,40-46H2,1-6H3/b17-15-,22-21-/t48-,49+,50+,51+,52-,55+,56+,57-,58+,59-,61+,62+,63+,64-/m0/s1",CCCCCCCCCCCCCCCC(=O)O[C@@]12[C@H]3C[C@@H]4[C@@]5(CN([C@H]3[C@]4([C@H](C[C@H]5OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC)[C@H]6[C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)C)COC,LCZOVWKGUDKISL-APNYCMLYSA-N,1,15,NA,NA,1,NA,NA,1,NA,NA,NA,NA,80,NA,NA,80,NA,NA,2,2
101270485,"[(1S,2R,3R,4R,5R,6S,7S,8S,9S,10R,13R,14R,16S,17S)-14-Hexadecanoyloxy-5,7-dihydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-methyl-8-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",1060.5,C64H101NO11,"InChI=1S/C64H101NO11/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-41-54(67)76-64-48-42-50-61(46-71-4)45-65(3)56(48)63(50,49-44-62(70,59(73-6)57(64)68)58(55(49)64)75-60(69)47-38-34-33-35-39-47)52(72-5)43-51(61)74-53(66)40-36-31-29-27-25-23-20-18-16-14-12-10-8-2/h15,17,21-22,33-35,38-39,48-52,55-59,68,70H,7-14,16,18-20,23-32,36-37,40-46H2,1-6H3/b17-15-,22-21-/t48-,49+,50+,51+,52-,55+,56+,57-,58+,59-,61+,62+,63+,64-/m0/s1",CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H]([C@@]23[C@H]4[C@@]1(CN([C@@H]2[C@H](C4)[C@@]5([C@@H]6[C@H]3C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)C)COC)OC,YIIIRNVUCIAMSU-APNYCMLYSA-N,1,15,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
101271488,Calhex 231,406.9,C25H27ClN2O,"InChI=1S/C25H27ClN2O/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)27-23-11-4-5-12-24(23)28-25(29)19-13-15-20(26)16-14-19/h2-3,6-10,13-17,23-24,27H,4-5,11-12H2,1H3,(H,28,29)/t17?,23-,24-/m0/s1",CC(C1=CC=CC2=CC=CC=C21)N[C@H]3CCCC[C@@H]3NC(=O)C4=CC=C(C=C4)Cl,YTFUQWWKTIWYEY-BLFAFILHSA-N,5,5.9,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
101281355,"(1R,12S,15S,16R,17S)-15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20?/m0/s1",CN1C[C@]2([C@@H]3C[C@@H]4C5=NC6=CC=CC=C6C52C[C@H]1[C@H]3CO4)C=C,VTLYEMHGPMGUOT-XCNGAKDKSA-N,3,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
101285669,"(2Z,11Z)-3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6-,15-12-",C/C/1=C/CCC2(C(O2)CC/C(=C\\C3C(=C(CO3)C)CC1)/C)C,OQGXDKRHMBRZCS-DZGURXQASA-N,3,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
101286222,"[(1S,14R,15Z)-15-Ethylidene-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol",308.4,C20H24N2O,"InChI=1S/C20H24N2O/c1-3-12-10-22-18-9-15-13-6-4-5-7-17(13)21(2)20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,23H,8-11H2,1-2H3/b12-3+/t14-,16?,18?,19-/m0/s1",C/C=C/1\\CN2[C@H]3C[C@@H]1C(C2CC4=C3N(C5=CC=CC=C45)C)CO,UVWQYWHKTZABSO-ALCFZQKKSA-N,3,2,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
101286236,"(4As,5R,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13?,14+,15-/m1/s1",C[C@@]1(C[C@H]([C@]2([C@@H]1C(OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-HZIDLYDXSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
101287817,"Methyl (E)-2-[(2S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14?,17-,20-/m0/s1",CCC1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)NC4=CC=CC=C34,NMLUOJBSAYAYEM-VXQWDRHASA-N,3,3.4,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
101290199,"(2S)-2-[(1S,14R,18S,20S,23S,28S,31S,34R)-28-(2,3-Dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-propan-2-yl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid",846.9,C37H50N8O13S,"InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)/t16-,17-,21-,22-,23-,24-,25-,26+,27-,37?/m0/s1",C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(C)(CO)O)C(C)C)[C@@H](C(=O)O)O,KUBDTFZQCYLLGC-AASPPYRUSA-N,2,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
101297613,Amberboin,264.32,C15H20O4,"InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3/t7-,8-,9-,11-,12-,13+,14+/m0/s1",C[C@@H]1[C@H]2[C@@H](CC1=O)C(=C)C[C@@H]([C@@H]3[C@@H]2OC(=O)[C@H]3C)O,ZAPNUFCAIXITRW-CDUHWDNDSA-N,1,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101307877,"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15-,21-13+/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)\\C,NZCRJKRKKOLAOJ-KPKMWDGOSA-N,9,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
101326594,"[(1R,2S,6S,9S,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31?,32+,33+,34+,35-,36-/m0/s1",C[C@H]1CC[C@H]2C([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-XKOLDEENSA-N,9,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
101335344,Lpbnah,687.8,C32H53N3O13,"InChI=1S/C32H53N3O13/c1-4-5-6-7-8-9-23(39)34-18-32(2,3)35(46)15-20-12-10-19(11-13-20)14-33-30(45)27(43)26(42)29(21(38)16-36)48-31-28(44)25(41)24(40)22(17-37)47-31/h10-13,15,21-22,24-29,31,36-38,40-44H,4-9,14,16-18H2,1-3H3,(H,33,45)(H,34,39)/t21-,22-,24+,25+,26-,27-,28-,29-,31+/m1/s1",CCCCCCCC(=O)NCC(C)(C)[N+](=CC1=CC=C(C=C1)CNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[O-],VBENGASENJNTTR-UUQKYOJDSA-N,1,-1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
101341368,"[(1S,2S,4Ar,5R,8aR)-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (2R)-2-hydroxypentanoate",528.7,C32H48O6,"InChI=1S/C32H48O6/c1-9-11-25(33)30(36)38-27-15-17-31(7)24(18-23-28(34)21(5)22(6)37-29(23)35)20(4)13-14-26(31)32(27,8)16-10-12-19(2)3/h12,24-27,33-34H,4,9-11,13-18H2,1-3,5-8H3/t24-,25-,26-,27+,31-,32+/m1/s1",CCC[C@H](C(=O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CCC=C(C)C)CCC(=C)[C@H]2CC3=C(C(=C(OC3=O)C)C)O)C)O,HUGJCFJNPJKUHK-GIVUCDPSSA-N,1,6.8,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,1,1
101347591,Trehalose 6-monomycolate,1548.5,C96H186O13,"InChI=1S/C96H186O13/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-34-40-46-52-58-64-70-76-84(94(105)106-80-87-89(100)91(102)93(104)96(108-87)109-95-92(103)90(101)88(99)86(79-97)107-95)85(98)77-71-65-59-53-47-41-35-29-33-39-45-51-57-63-69-75-83-78-82(83)74-68-62-56-50-44-38-32-28-31-37-43-49-55-61-67-73-81(3)72-66-60-54-48-42-36-30-21-19-17-15-13-11-9-7-5-2/h81-93,95-104H,4-80H2,1-3H3/t81?,82?,83?,84?,85?,86-,87-,88-,89-,90+,91+,92-,93-,95-,96-/m1/s1",CCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,MJNVUJRPDUSMCA-ZOIVCJDXSA-N,1,37.4,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
101348456,Bryostatin 20,792.9,C41H60O15,"InChI=1S/C41H60O15/c1-22(42)29-19-30-35-24(15-33(45)54-35)20-40(48,56-30)38(5,6)11-10-26-12-23(14-32(44)50-9)13-28(51-26)21-41(49)39(7,8)31(53-36(47)37(2,3)4)18-27(55-41)16-25(43)17-34(46)52-29/h10-11,14-15,22,25-31,35,42-43,48-49H,12-13,16-21H2,1-9H3/b11-10+,23-14-/t22-,25-,26+,27-,28+,29-,30-,31+,35+,40-,41+/m1/s1",C[C@H]([C@H]1C[C@@H]2[C@@H]3C(=CC(=O)O3)C[C@@](O2)(C(/C=C/[C@H]4C/C(=C/C(=O)OC)/C[C@H](O4)C[C@]5(C([C@H](C[C@H](O5)C[C@H](CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O)O,CYISYNAHSIYBII-OXIASYKBSA-N,3,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101350348,17-O-Demethylgeldanamycin,546.6,C28H38N2O9,"InChI=1S/C28H38N2O9/c1-14-10-18-24(33)19(13-20(31)25(18)34)30-27(35)15(2)8-7-9-21(37-5)26(39-28(29)36)17(4)12-16(3)23(32)22(11-14)38-6/h7-9,12-14,16,21-23,26,32-33H,10-11H2,1-6H3,(H2,29,36)(H,30,35)/b9-7-,15-8-,17-12-/t14-,16+,21+,22+,23-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\\[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=O)C(=C2O)C1)\\C)OC)OC(=O)N)/C)C)O)OC,AFFSZNHAULCEKY-COMFZYPVSA-N,2,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
101355657,Phragmalin,560.6,C29H36O11,"InChI=1S/C29H36O11/c1-22-7-8-26-24(3)15(10-17(30)35-5)23(2)13-27(24)28(34,20(23)32)21(33)29(26,40-25(4,38-26)39-27)16(22)11-18(31)37-19(22)14-6-9-36-12-14/h6,9,12,15-16,19-21,32-34H,7-8,10-11,13H2,1-5H3/t15-,16+,19-,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+/m0/s1",C[C@@]12CC[C@]34[C@@]5([C@H]([C@]6(C[C@]57[C@]([C@H]6O)([C@H]([C@@]3([C@@H]1CC(=O)O[C@H]2C8=COC=C8)O[C@](O4)(O7)C)O)O)C)CC(=O)OC)C,QDFZXCJOLDCPPR-ZSEUTKSASA-N,3,0,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
101358459,Hederacolchiside E,1367.5,C65H106O30,"InChI=1S/C65H106O30/c1-25-36(68)41(73)46(78)54(86-25)93-51-30(22-67)89-53(50(82)45(51)77)84-23-31-39(71)44(76)49(81)57(90-31)95-59(83)65-18-16-60(3,4)20-28(65)27-10-11-34-62(7)14-13-35(61(5,6)33(62)12-15-64(34,9)63(27,8)17-19-65)92-58-52(94-55-47(79)42(74)37(69)26(2)87-55)40(72)32(24-85-58)91-56-48(80)43(75)38(70)29(21-66)88-56/h10,25-26,28-58,66-82H,11-24H2,1-9H3/t25-,26-,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40-,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55-,56-,57-,58-,62-,63+,64+,",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O,DXLORNSIGDEVQK-ORHSKWSZSA-N,4,-2.3,3,NA,NA,NA,NA,NA,NA,NA,263,NA,NA,NA,NA,NA,NA,NA,1,3
101362114,"Phosphatidylinositol 3,4,5-trisphosphate",1079,C43H86O22P4,"InChI=1S/C43H86O22P4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)61-35(33-59-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h35,38-43,46-47H,3-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/t35-,38+,39+,40?,41-,42+,43?/m1/s1",CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O,IKTNSMUGWYHEPB-SSSKHTAPSA-N,4,8,6,1,NA,1,NA,2,NA,NA,366,61,NA,61,NA,122,NA,NA,4,10
101364829,"5-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-(oxaloamino)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzene-1,3-dicarboxylic acid",728.7,C34H44N6O12,"InChI=1S/C34H44N6O12/c1-16(2)10-24(39-29(44)25(17(3)4)40-27(42)22(35)15-36-31(46)34(51)52)28(43)38-23(11-18-8-6-5-7-9-18)26(41)30(45)37-21-13-19(32(47)48)12-20(14-21)33(49)50/h5-9,12-14,16-17,22-26,41H,10-11,15,35H2,1-4H3,(H,36,46)(H,37,45)(H,38,43)(H,39,44)(H,40,42)(H,47,48)(H,49,50)(H,51,52)/t22-,23+,24+,25+,26-/m1/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CNC(=O)C(=O)O)N,WZJHGCSWOYSTGN-ABYVZCGDSA-N,1,-1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101366731,Augustamine,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-18-5-4-17-10-7-13-12(19-8-20-13)6-9(10)16-21-11(15(17)22-16)2-3-14(17)18/h6-7,11,14-16H,2-5,8H2,1H3/t11-,14-,15-,16?,17+/m1/s1",CN1CC[C@]23[C@H]1CC[C@@H]4[C@H]2OC(O4)C5=CC6=C(C=C35)OCO6,CBTLTHNUFAXDBE-PQNNKEJUSA-N,1,1.8,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
101371746,"(2S)-2-[[2-[[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[(2-aminobenzoyl)amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-N-[2-(2,4-dinitroanilino)ethyl]pentanediamide",1326.4,C59H83N21O15,"InChI=1S/C59H83N21O15/c1-34(2)25-44(77-58(91)45(26-35-11-4-3-5-12-35)74-50(83)31-69-49(82)30-70-52(85)38-13-6-7-14-39(38)61)57(90)76-42(16-10-22-68-59(63)64)55(88)75-41(15-8-9-21-60)56(89)78-46(27-36-29-65-33-72-36)54(87)71-32-51(84)73-43(19-20-48(62)81)53(86)67-24-23-66-40-18-17-37(79(92)93)28-47(40)80(94)95/h3-7,11-14,17-18,28-29,33-34,41-46,66H,8-10,15-16,19-27,30-32,60-61H2,1-2H3,(H2,62,81)(H,65,72)(H,67,86)(H,69,82)(H,70,85)(H,71,87)(H,73,84)(H,74,83)(H,75,88)(H,76,90)(H,77,91)(H,78,89)(H4,63,64,68)/t4",CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)CNC(=O)C4=CC=CC=C4N,NVESQGSNMIQICC-JSHGGYKJSA-N,0,-0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101375997,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-NUKVSUKUSA-N,9,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
101392726,N-[3-[[6-Methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]amino]-4-methylphenyl]-2-morpholin-4-ylpyridine-4-carboxamide,583.7,C32H37N7O4,"InChI=1S/C32H37N7O4/c1-22-5-6-24(36-32(40)23-7-8-33-30(17-23)39-12-14-42-15-13-39)18-26(22)37-31-25-19-28(41-2)29(20-27(25)34-21-35-31)43-16-11-38-9-3-4-10-38/h5-8,17-21H,3-4,9-16H2,1-2H3,(H,36,40)(H,34,35,37)",CC1=C(C=C(C=C1)NC(=O)C2=CC(=NC=C2)N3CCOCC3)NC4=NC=NC5=CC(=C(C=C54)OC)OCCN6CCCC6,QYKMHKXGHAXWCW-UHFFFAOYSA-N,1,4.1,NA,1,NA,1,NA,1,NA,NA,NA,93,NA,93,NA,93,NA,NA,3,3
101394490,Sesaminol triglucoside,856.8,C38H48O22,"InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+/m0/s1",C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCO4)[C@H](O1)C8=CC9=C(C=C8)OCO9,IJZGFTCXUSMUHI-CMBLSTHZSA-N,5,-3.2,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
101397473,[9-(3-Carboxy-4-oxoquinolizin-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium,454.5,C27H24N3O4,"InChI=1S/C27H23N3O4/c1-28(2)16-8-10-18-23(13-16)34-24-14-17(29(3)4)9-11-19(24)25(18)20-15-21(27(32)33)26(31)30-12-6-5-7-22(20)30/h5-15H,1-4H3/p+1",CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C5C=CC=CN5C(=O)C(=C4)C(=O)O,OHGMFDAUTBTHAR-UHFFFAOYSA-O,1,2.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
101398100,"[(E)-2-[(2S,3As,9R,9aS)-2-methoxy-2,8-dimethyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate",430.6,C26H38O5,"InChI=1S/C26H38O5/c1-18(2)9-8-12-24(5)13-10-20-17-30-22-16-25(6,28-7)31-26(20,22)21(24)11-14-29-23(27)15-19(3)4/h9-11,14-15,21-22H,8,12-13,16-17H2,1-7H3/b14-11+/t21-,22+,24?,25+,26-/m1/s1",CC(=CCCC1(CC=C2CO[C@@H]3[C@@]2([C@@H]1/C=C/OC(=O)C=C(C)C)O[C@](C3)(C)OC)C)C,YNJGXQUTVLYUEZ-MAGJFYFHSA-N,3,4.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
101403878,"12,34-Oxa-6-hydroxymanzamine E",578.7,C36H42N4O3,"InChI=1S/C36H42N4O3/c41-25-8-7-18-40-33-34-22-35(40,15-11-25)43-36(33)14-5-3-1-2-4-6-17-39(23-34)19-13-24(34)20-29(36)32-31-27(12-16-37-32)28-21-26(42)9-10-30(28)38-31/h1,3,9-10,12,16,20-21,24,33,38,42H,2,4-8,11,13-15,17-19,22-23H2/b3-1-/t24-,33-,34+,35?,36+/m1/s1",C1CCN2CC[C@@H]3C=C([C@@]4(CC/C=C\\C1)[C@H]5[C@]3(C2)CC6(N5CCCC(=O)CC6)O4)C7=NC=CC8=C7NC9=C8C=C(C=C9)O,ARVUBICKFRPQOH-YJIDSHDOSA-N,1,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101405419,"(1R,3S,3'S,6R,8S,10R,12S,16R,18R,19S,20S,22R,25S,27R,29Z,32S,34R,36S,38R,40S,42R,43S,44S,45R,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(E,3S)-3,4-Dihydroxybut-1-enyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,5'-oxolane]-3',19,48,59-tetrol",1111.3,C60H86O19,"InChI=1S/C60H86O19/c1-28-19-42-44(22-48-54(76-42)30(3)52(65)58-55(77-48)29(2)31(4)60(79-58)25-33(63)27-67-60)73-46-24-51-59(5,78-47(46)20-28)50(64)23-45-36(74-51)11-7-6-10-35-37(71-45)15-16-39-38(69-35)17-18-40-43(70-39)21-49-57(75-40)53(66)56-41(72-49)12-8-9-34(68-56)14-13-32(62)26-61/h6-9,13-18,28-58,61-66H,10-12,19-27H2,1-5H3/b7-6-,14-13+/t28-,29+,30+,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53+,54-,55-,56+,57-,58+,59+,60-/m1/s1",C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@]5(O4)C[C@@H](CO5)O)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C\\C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/[C@@H](CO)O)O)O)(O[C@@H]6C1)C,VYVRIXWNTVOIRD-PVPACSOPSA-N,2,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
101405811,"(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-Dihydroxy-6-[[(1R,2S,4S,6Z,7R,8R,9S,12S,13S,16S)-7-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol",1049.2,C51H84O22,"InChI=1S/C51H84O22/c1-20(18-65-46-41(62)38(59)34(55)29(17-52)71-46)7-10-31-51(6,64)44-28(70-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)69-48-43(73-47-42(63)37(58)33(54)22(3)68-47)39(60)35(56)30(72-48)19-66-45-40(61)36(57)32(53)21(2)67-45/h10,20-30,32-48,52-64H,7-9,11-19H2,1-6H3/b31-10-/t20?,21-,22-,23?,24-,25+,26-,27-,28-,29+,30+,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CCC4C3)C[C@H]7[C@@H]6[C@@](/C(=C/CC(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)/O7)(C)O)C)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O,MIFIATANNUYFKT-OJSBYKEDSA-N,1,-1,1,NA,NA,NA,NA,NA,1,NA,84,NA,NA,NA,NA,NA,84,NA,2,2
101406659,Quinpramine,632.2,C39H42ClN5O,"InChI=1S/C39H42ClN5O/c1-46-32-16-18-35-34(28-32)39(33-17-15-31(40)27-36(33)42-35)41-19-6-7-20-43-23-25-44(26-24-43)21-8-22-45-37-11-4-2-9-29(37)13-14-30-10-3-5-12-38(30)45/h2-5,9-18,27-28H,6-8,19-26H2,1H3,(H,41,42)",COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCCN4CCN(CC4)CCCN5C6=CC=CC=C6C=CC7=CC=CC=C75,ZEQONTDWPMEYAO-UHFFFAOYSA-N,3,8.9,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
101413167,"3-[2-[[3-(2-Carboxyethyl)-5-[[(2R)-4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34-35H,2,9-13H2,1,3-6H3,(H,36,43)(H,38,39)(H,40,41)/b20-7-,25-14?,29-15?/t19-,26-/m1/s1",C/C=C\\1/[C@H](C(=O)N=C1C=C2C(=C(C(=CC3=C(C(=C(N3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)N2)CCC(=O)O)C)C,GLWKVDXAQHCAIO-WVFHGHRKSA-N,3,2.3,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
101417708,Nankakurine B,276.5,C18H32N2,"InChI=1S/C18H32N2/c1-13-8-14-11-18(6-4-5-7-20(18)3)15-10-16(14)17(9-13)19(2)12-15/h13-17H,4-12H2,1-3H3/t13-,14?,15-,16-,17+,18-/m1/s1",C[C@H]1C[C@H]2[C@@H]3C[C@H](CN2C)[C@@]4(CCCCN4C)CC3C1,TXGHNQOTFHOXKS-BIFHNEBASA-N,3,3.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101423087,"(1R,2S,5R,6S)-6-(3,4-Dihydroxyphenyl)-2-(3,4-methylenedioxyphenyl)-3,7-dioxabicyclo-[3,3,0]octane",342.3,C19H18O6,"InChI=1S/C19H18O6/c20-14-3-1-10(5-15(14)21)18-12-7-23-19(13(12)8-22-18)11-2-4-16-17(6-11)25-9-24-16/h1-6,12-13,18-21H,7-9H2/t12?,13?,18-,19-/m1/s1",C1C2[C@H](OCC2[C@H](O1)C3=CC4=C(C=C3)OCO4)C5=CC(=C(C=C5)O)O,CGEORJKFOZSMEZ-NWZDRYQDSA-N,5,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101423362,Val-Ile-Ala,301.38,C14H27N3O4,"InChI=1S/C14H27N3O4/c1-6-8(4)11(13(19)16-9(5)14(20)21)17-12(18)10(15)7(2)3/h7-11H,6,15H2,1-5H3,(H,16,19)(H,17,18)(H,20,21)/t8-,9-,10-,11-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C(C)C)N,CPGJELLYDQEDRK-NAKRPEOUSA-N,3,-2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101423626,Luteolin C-glucoside C-xyloside,580.5,C26H28O15,"InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O,XBGYTZHKGMCEGE-MCIQUCDDSA-N,3,-2.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
101428981,"8-Ethyl-5,8,9,10,11,12-hexahydro-8,12-diazacyclonona[a]indene-6,7-dicarboxylic acid dimethyl ester",356.4,C20H24N2O4,"InChI=1S/C20H24N2O4/c1-4-22-11-7-10-17-14(13-8-5-6-9-16(13)21-17)12-15(19(23)25-2)18(22)20(24)26-3/h5-6,8-9,21H,4,7,10-12H2,1-3H3/b18-15+",CCN/1CCCC2=C(C/C(=C1/C(=O)OC)/C(=O)OC)C3=CC=CC=C3N2,LSFHQMYXKQVJGW-OBGWFSINSA-N,1,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101428982,"3-Fluoro-8-ethyl-5,8,9,10,11,12-hexahydro-8,12-diazacyclonona[a]indene-6,7-dicarboxylic acid dimethyl ester",374.4,C20H23FN2O4,"InChI=1S/C20H23FN2O4/c1-4-23-9-5-6-16-14(13-10-12(21)7-8-17(13)22-16)11-15(19(24)26-2)18(23)20(25)27-3/h7-8,10,22H,4-6,9,11H2,1-3H3/b18-15+",CCN/1CCCC2=C(C/C(=C1/C(=O)OC)/C(=O)OC)C3=C(N2)C=CC(=C3)F,ZCMLNSLVZOFZNP-OBGWFSINSA-N,1,3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101432358,Cyclomaltodextrin,648.6,C24H40O20,"InChI=1S/C24H40O20/c25-1-5-17-9(29)13(33)21(37-5)42-18-6(2-26)39-23(15(35)11(18)31)44-20-8(4-28)40-24(16(36)12(20)32)43-19-7(3-27)38-22(41-17)14(34)10(19)30/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H](O2)[C@@H]([C@H]5O)O)CO)CO)CO)O)O)O,CKMNPXWFAZLBNK-QOFYEYOWSA-N,3,-8.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,1,2
101443446,"6beta-Hydroxyandrost-4-ene-3,11,17-trione",316.4,C19H24O4,"InChI=1S/C19H24O4/c1-18-6-5-10(20)7-13(18)14(21)8-11-12-3-4-16(23)19(12,2)9-15(22)17(11)18/h7,11-12,14,17,21H,3-6,8-9H2,1-2H3/t11-,12-,14+,17+,18-,19-/m0/s1",C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O,OMZRBBOMDPPXAU-UZOAVEMHSA-N,1,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101446284,2-Amino-N-(4-aminobutyl)-N-[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-(2-methylpropyl)amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-6-[6-(7H-purin-6-ylamino)hexanoylamino]hexanamide,1348.7,C69H109N19O9,"InChI=1S/C69H109N19O9/c1-50(2)39-86(45-63(94)87(40-51(3)4)46-65(96)88(52(5)53-22-8-6-9-23-53)47-64(95)83(35-20-15-30-71)42-60(91)82(41-58(74)89)34-19-14-29-70)62(93)43-84(37-28-54-38-77-57-26-12-11-24-55(54)57)61(92)44-85(36-21-16-31-72)69(97)56(73)25-13-18-32-75-59(90)27-10-7-17-33-76-67-66-68(79-48-78-66)81-49-80-67/h6,8-9,11-12,22-24,26,38,48-52,56,77H,7,10,13-21,25,27-37,39-47,70-73H2,1-5H3,(H2,74,89)(H,75,90)(H2,76,78,79,80,81)/t52-,56?/m0/s1",C[C@@H](C1=CC=CC=C1)N(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(=O)N)C(=O)CN(CC(C)C)C(=O)CN(CC(C)C)C(=O)CN(CCC2=CNC3=CC=CC=C32)C(=O)CN(CCCCN)C(=O)C(CCCCNC(=O)CCCCCNC4=NC=NC5=C4NC=N5)N,UDQJBXYUIZKTGS-LYERIRMTSA-N,2,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
101446753,Preproenkephalin,1954.9,C78H115N21O36S,"InChI=1S/C78H115N21O36S/c1-34(2)19-45(71(127)96-50(78(134)135)20-37-7-9-39(103)10-8-37)94-74(130)49(24-62(118)119)95-69(125)42(12-15-58(110)111)91-72(128)46(21-38-25-80-33-85-38)88-54(105)27-83-67(123)44(17-18-136-6)93-76(132)52(32-102)98-73(129)48(23-61(116)117)90-56(107)29-84-68(124)47(22-60(114)115)89-55(106)28-82-66(122)41(11-14-57(108)109)87-53(104)26-81-64(120)36(5)86-77(133)63(35(3)4)99-70(126)43(13-16-59(112)113)92-75(131)51(31-101)97-65(121)40(79)30-100/h7-10,25,33-36,40-52,63,100-103H,11-24,26-32,",C[C@@H](C(=NCC(=N[C@@H](CCC(=O)O)C(=NCC(=N[C@@H](CC(=O)O)C(=NCC(=N[C@@H](CC(=O)O)C(=N[C@@H](CO)C(=N[C@@H](CCSC)C(=NCC(=N[C@@H](CC1=CN=CN1)C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CC(=O)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](C(C)C)N=C([C@H](CCC(=O)O)N=C([C@H](CO)N=C([C@H](CO)N)O)O)O)O,SILCMWUGVSUXNF-POCDXXICSA-N,3,-3,2,NA,16,49,9,11,35,NA,122,NA,980,3001,551,674,2144,NA,6,122
101467043,cis-Lycopene,536.9,C40H56,"InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11-,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27-,38-28+,39-29-,40-30+",CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C\\C=C(\\C)/C=C/C=C(/C)\\C=C\\C=C(\\C)/CCC=C(C)C)/C)/C)/C)C,OAIJSZIZWZSQBC-HVDZRQMKSA-N,1,15.6,1,1,NA,NA,NA,NA,NA,NA,81,81,NA,NA,NA,NA,NA,NA,2,2
101482248,"(6S)-2,4,4-Trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohex-2-en-1-one",889.1,C52H72O12,"InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35-,36-,39-,40-,43-,44-,45+,46+,47+,48+,49-,50-/m0/s1",C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]2C(=O)C(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C(=O)[C@H](CC3(C)C)O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)C)\\C)\\C)/C)/C)C,BTGYPRJWGLDQRP-MQORJKIYSA-N,2,8.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101485781,Lobocrasol,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-12-6-5-10-19(3,23)15-9-11-20(4,24-15)16-17(21)13(2)14(8-7-12)18(16)22/h6,15-17,21,23H,5,7-11H2,1-4H3/b12-6+/t15-,16+,17-,19-,20-/m1/s1",C/C/1=C\\CC[C@@]([C@H]2CC[C@@](O2)([C@H]3[C@@H](C(=C(C3=O)CC1)C)O)C)(C)O,QRTUGLKKOAKYGZ-GVAYZOFVSA-N,3,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
101503310,(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-6-Amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-3-carboxy-1-hydroxy-2-(1-hydroxyethylideneamino)propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,2310.6,C114H156N24O28,InChI=1S/C114H156N24O28/c1-64(2)96(114(166)123-67(5)98(150)125-83(48-50-93(143)144)105(157)126-80(41-23-27-53-117)104(156)133-86(57-71-33-15-9-16-34-71)107(159)128-79(40-22-26-52-116)103(155)130-82(47-49-92(141)142)102(154)122-65(3)99(151)131-84(97(119)149)55-69-29-11-7-12-30-69)138-106(158)81(42-24-28-54-118)129-113(165)91(62-95(147)148)137-110(162)88(59-73-43-45-75(140)46-44-73)134-109(161)85(56-70-31-13-8-14-32-70)132-100(152)66(4)121-101(153)78(39-21-25-51-115)127-108(160)87(58-72-35-17-10-18-36-72)135-,C[C@H](C(=N[C@H](CC1=CC=CC=C1)C(=N[C@H](CC2=CC=C(C=C2)O)C(=N[C@H](CC(=O)O)C(=N[C@H](CCCCN)C(=N[C@H](C(C)C)C(=N[C@H](C)C(=N[C@H](CCC(=O)O)C(=N[C@H](CCCCN)C(=N[C@H](CC3=CC=CC=C3)C(=N[C@H](CCCCN)C(=N[C@H](CCC(=O)O)C(=N[C@H](C)C(=N[C@H](CC4=CC=CC=C4)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@@H](CCCCN)N=C([C@@H](CC5=CC=CC=C5)N=C([C@@H](CC6=CNC7=CC=CC=C76)N=C([C@@H](CC(=O)O)N=C(C)O)O)O)O)O,ZKKBZMXTFBAQLP-INNXVHPBSA-N,1,2.3,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
101514160,"(2S,3R,4S,5S,6R)-2-[(3R,4S,5S,6R)-5-Hydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",871,C44H70O17,"InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18?,19-,20+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41?,42-,43-,44+/m0/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)OC6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)O[C@]19CCC(CO9)C,XTGHTMMHUVFPBQ-REMFXBNYSA-N,1,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
101518725,Genkwanine N,590.7,C34H38O9,"InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(39-28(36)21-11-7-5-8-12-21)32(23,38)29(37)31(17-35)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+,33-,34+/m0/s1",C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)([C@H]([C@@]2([C@H]1OC(=O)C7=CC=CC=C7)O)O)CO)O[C@](O5)(O4)C8=CC=CC=C8)C(=C)C)C,GTAFWCGUENLFRZ-XQGLGCFGSA-N,1,3.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,1,2
101526757,"(4Ar,10bR)-4-propyl-2,3,4,4a,5,10b-hexahydropyrano[3,2-c]chromen-9-ol",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-2-3-10-6-7-17-15-12-8-11(16)4-5-14(12)18-9-13(10)15/h4-5,8,10,13,15-16H,2-3,6-7,9H2,1H3/t10?,13-,15-/m0/s1",CCCC1CCO[C@@H]2[C@H]1COC3=C2C=C(C=C3)O,PBKRFMYRKBQMHU-PMTAXLFXSA-N,1,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
101548995,Di-triazole,452.5,C26H24N6O2,"InChI=1S/C26H24N6O2/c1-33-23-10-6-19(7-11-23)15-31-17-25(27-29-31)21-4-3-5-22(14-21)26-18-32(30-28-26)16-20-8-12-24(34-2)13-9-20/h3-14,17-18H,15-16H2,1-2H3",COC1=CC=C(C=C1)CN2C=C(N=N2)C3=CC(=CC=C3)C4=CN(N=N4)CC5=CC=C(C=C5)OC,STKZPOFBTIKKRQ-UHFFFAOYSA-N,2,3.9,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
101553595,Ginkgolide K,406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18-,19-,20-/m0/s1",CC1=C2[C@H]([C@@H]([C@@]34[C@@]25C(=O)O[C@@H]3C[C@H]([C@@]46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-GNQXGQJISA-N,4,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
101557521,"3-[(2Z)-2-[[3-(2-Carboxyethyl)-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7+,24-13?,27-14-,28-15-/t19-/m1/s1",CCC1=C(C(=NC1=O)C=C2C(=C(/C(=C/C3=C(C(=C(N3)/C=C\\4/C(=C/C)/[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,NNMALANKTSRILL-LWKXACGRSA-N,4,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
101571768,(E)-1-(5-Bromothiophen-2-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one,336.2,C15H14BrNOS,"InChI=1S/C15H14BrNOS/c1-17(2)12-6-3-11(4-7-12)5-8-13(18)14-9-10-15(16)19-14/h3-10H,1-2H3/b8-5+",CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(S2)Br,PTLDLBSWTKNYCY-VMPITWQZSA-N,1,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101577840,"7,8-Didehydrocimigenol",486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16-14-17-22(25(4,5)33)35-30(34-17)21(16)26(6)12-13-29-15-28(29)11-10-20(31)24(2,3)18(28)8-9-19(29)27(26,7)23(30)32/h9,16-18,20-23,31-33H,8,10-15H2,1-7H3/t16-,17-,18+,20+,21-,22+,23-,26-,27-,28-,29+,30+/m1/s1",C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O,VFWGQUZLHBLDFF-OSIIPQMASA-N,3,4.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
101580865,"(2R,6R)-6-[(3S,5R,10S,12S,13R,14R,17R)-3,12-Dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,19+,20+,25-,28+,29+,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,BTYTWXWAFWKSTA-BIGSUGRTSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101584198,Flavoramulone,346.3,C18H18O7,"InChI=1S/C18H18O7/c1-18(2,12(22)7-19)9-6-11(21)17-13(15(9)24)14(23)8-4-3-5-10(20)16(8)25-17/h3-6,12,19-22,24H,7H2,1-2H3",CC(C)(C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC=C3)O)O)C(CO)O,DKJDHNFBKGHULW-UHFFFAOYSA-N,1,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101587186,Lys-Ser-Pro-Val-Pro-Lys-Ser-Pro-Val-Glu-Glu-Lys-Gly,1381.6,C61H104N16O20,"InChI=1S/C61H104N16O20/c1-33(2)48(58(94)70-39(21-23-46(82)83)54(90)68-38(20-22-45(80)81)53(89)67-36(15-6-9-25-63)51(87)66-30-47(84)85)73-56(92)43-18-11-27-75(43)60(96)41(32-79)72-52(88)37(16-7-10-26-64)69-55(91)42-17-13-29-77(42)61(97)49(34(3)4)74-57(93)44-19-12-28-76(44)59(95)40(31-78)71-50(86)35(65)14-5-8-24-62/h33-44,48-49,78-79H,5-32,62-65H2,1-4H3,(H,66,87)(H,67,89)(H,68,90)(H,69,91)(H,70,94)(H,71,86)(H,72,88)(H,73,92)(H,74,93)(H,80,81)(H,82,83)(H,84,85)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,48-,49-/",CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N,LKRVLDBDTHAKCX-YNBFDDPPSA-N,1,-12,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
101593108,"Methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14R,15Z,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8+/t23-,24+,29+,31-,33+,35+,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@@H]\\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-OBNSDCFKSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
101594314,"2-[(1R,4S,8R,10S,13S,16S,34S)-34-Butan-2-yl-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide",919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1",CCC(C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-SUWQRILGSA-N,10,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,118,NA,NA,2,3
101597198,Supinanin,954.7,C41H30O27,"InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-38(58)14-8-23(49)40(59,60)41(61)25(14)24-13(37(57)64-30)7-21(48)29(53)31(24)68-41/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25-,30-,32+,33-,39+,41-/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=O)C([C@]6([C@H]5C7=C(O6)C(=C(C=C7C(=O)O3)O)O)O)(O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O,BTIDLTNVHZCDPS-KUZSCSPXSA-N,1,-0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101597199,Euphorscopin,936.6,C41H28O26,"InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)35(54)66-33-32-30-18(7-61-36(55)9-3-15(44)25(49)28(52)20(9)21-10(37(56)64-30)4-16(45)26(50)29(21)53)62-40(33)67-39(58)11-5-17(46)27(51)31-22(11)23-12(38(57)65-32)6-19(47)41(59,60)34(23)63-31/h1-6,18,23,30,32-34,40,42-46,48-53,59-60H,7H2/t18-,23-,30-,32+,33-,34+,40+/m1/s1",C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C5=C4[C@@H]6[C@H](O5)C(C(=O)C=C6C(=O)O3)(O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,IGGHLCVUAYAHMJ-SXMJCMORSA-N,1,0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101599976,"(1S,3R,6R,7S,8S,10R,11R,12S,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15+,17+,18+,19-,20+/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5[C@]3([C@@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-UCTPIWQVSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
101601178,"[(10R,11R)-10-[(15S,19S)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate",936.6,C41H28O26,"InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32+,34-,35+,36?/m1/s1",C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4[C@@H]5[C@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O,MMQXBTULXAEKQE-FEMRLJFXSA-N,3,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
101601927,Ellagitannin,992.7,C44H32O27,"InChI=1S/C44H32O27/c1-10(45)8-43(63)22(51)7-15-26-25-14(6-20(50)30(55)34(25)71-44(26,43)64)40(61)67-33-21-9-65-38(59)12-4-18(48)28(53)31(56)23(12)24-13(5-19(49)29(54)32(24)57)39(60)68-35(33)36(69-41(15)62)42(66-21)70-37(58)11-2-16(46)27(52)17(47)3-11/h2-7,21,26,33,35-36,42,46-50,52-57,63-64H,8-9H2,1H3/t21-,26+,33-,35+,36-,42+,43+,44-/m1/s1",CC(=O)C[C@@]1(C(=O)C=C2[C@@H]3[C@]1(OC4=C3C(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O[C@@H]5[C@H]([C@@H](O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O,DVBQHEGQMJLCBQ-OZMZSAIPSA-N,3,0.2,5,NA,NA,1,NA,5,1,NA,329,NA,NA,66,NA,329,66,NA,4,12
101602193,"(2Z)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35S,36S,38Z)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13+,30-14+,33-25-,34-26-/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-/m0/s1",C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\\N7[C@H]8/C(=C6)/[C@@H]9/C(=C/CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C/CO)/C1)CC2,MUQUYTSLDVKIOF-XVLZJUAUSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
101603143,"[(1R,3R,4R,5S,8R,9S,11S,13R,14S,16S,17R,18R)-4,13,18-Trihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate",449.5,C27H31NO5,"InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17-,18+,19+,20+,21+,22-,24+,25-,26+,27-/m0/s1",C[C@@]12CN3[C@@H]4[C@H]1[C@@]5([C@H]3[C@H]6C[C@H]7C[C@@]5([C@]6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8,FOIZZXKAYVIZQC-CLEVJFLBSA-N,3,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
101605973,Fulgidic acid,328.4,C18H32O5,"InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3+,14-13+/t15-,16-,17-/m0/s1",CC/C=C/C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O,MKYUCBXUUSZMQB-LLCSJAPRSA-N,3,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101606290,Crocin-4,504.6,C27H36O9,"InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11+,19-14+,20-15+/t21-,22-,23+,24-,27+/m1/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)OC,ATQIQIBBBWQWOT-OMNKTTJZSA-N,2,3.9,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,NA,NA,NA,NA,NA,1,2
101611446,"(2S,3S,6R,7R,8R)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene",364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11?/m0/s1",C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2[C@]4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-FMNXKPGOSA-N,11,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
101614450,"3beta,5alpha-Dihydroxypregnan-20-one",334.5,C21H34O3,"InChI=1S/C21H34O3/c1-13(22)16-4-5-17-15-7-11-21(24)12-14(23)6-10-20(21,3)18(15)8-9-19(16,17)2/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,19+,20+,21+/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C,QNSKYRMSLNVOCG-RZNLRNPWSA-N,1,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101614452,"3beta,5beta-Dihydroxypregnan-20-one",334.5,C21H34O3,"InChI=1S/C21H34O3/c1-13(22)16-4-5-17-15-7-11-21(24)12-14(23)6-10-20(21,3)18(15)8-9-19(16,17)2/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,19+,20+,21-/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@]4([C@@]3(CC[C@@H](C4)O)C)O)C,QNSKYRMSLNVOCG-QTMQSYSPSA-N,1,3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101615877,Dichlorofluorescein diacetate,485.3,C24H14Cl2O7,"InChI=1S/C24H14Cl2O7/c1-11(27)30-17-9-7-15-21(19(17)25)32-22-16(8-10-18(20(22)26)31-12(2)28)24(15)14-6-4-3-5-13(14)23(29)33-24/h3-10H,1-2H3",CC(=O)OC1=C(C2=C(C=C1)C3(C4=C(O2)C(=C(C=C4)OC(=O)C)Cl)C5=CC=CC=C5C(=O)O3)Cl,ISQNSAUDJAOTFD-UHFFFAOYSA-N,1,4.9,4,NA,1,6,NA,10,NA,NA,256,NA,64,384,NA,640,NA,NA,4,21
101629131,Microdontin A,564.5,C30H28O11,"InChI=1S/C30H28O11/c31-12-15-10-18-23(17-2-1-3-19(33)24(17)27(37)25(18)20(34)11-15)30-29(39)28(38)26(36)21(41-30)13-40-22(35)9-6-14-4-7-16(32)8-5-14/h1-11,21,23,26,28-34,36,38-39H,12-13H2/b9-6+/t21-,23+,26-,28+,29-,30+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C=C(C=C3O)CO,OWGCMMINSKNONQ-IWTSKDHTSA-N,1,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
101629617,Sarafotoxin S-6c,2515.8,C103H147N27O37S5,InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101,CCC(C)[C@H](C(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)O)N=C([C@H](C(C)C)N=C(C(CC(=O)O)N=C([C@H](CCC(=N)O)N=C([C@H](CC3=CN=CN3)N=C([C@@H]4CSSC[C@@H](C(=N[C@@H](C(=N[C@@H]5CSSC[C@@H](C(=NC(C(=N[C@H](C(=N[C@H](C(=N4)O)CC6=CC=CC=C6)O)CC(=N)O)O)CC(C)C)O)N=C([C@@H](N=C(C(N=C(C(N=C([C@H](N=C([C@H](N=C([C@H](N=C([C@H](N=C5O)CC(=N)O)O)CC(=O)O)O)CCSC)O)[C@H](C)O)O)CC(=O)O)O)CCC(=O)O)O)CCC(=O)O)O)O)[C@H](C)O)O)N)O)O)O)O)O,LXPHPKVWHQLBBA-HXSYEIKLSA-N,0,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
101633864,Tricin 4'-O-(erythro-beta-guaiacylglyceryl) ether,526.5,C27H26O11,"InChI=1S/C27H26O11/c1-34-20-6-13(4-5-16(20)30)26(33)24(12-28)38-27-22(35-2)7-14(8-23(27)36-3)19-11-18(32)25-17(31)9-15(29)10-21(25)37-19/h4-11,24,26,28-31,33H,12H2,1-3H3/t24-,26?/m0/s1",COC1=CC(=CC(=C1O[C@@H](CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3=CC(=O)C4=C(C=C(C=C4O3)O)O,WXNJNHFYIWEHIL-QSAPEBAKSA-N,3,2.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
101641799,"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19Z,21Z,23Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-Dihydroxy-4-[[(3S)-3-hydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",1174.3,C60H87NO22,"InChI=1S/C60H87NO22/c1-34-20-16-13-11-9-7-5-6-8-10-12-14-19-23-42(81-59-55(74)51(53(72)37(4)80-59)61-32-46(68)54(73)56-47(69)33-78-58(82-56)38-21-17-15-18-22-38)29-48-50(57(75)76)45(67)31-60(77,83-48)30-41(64)27-44(66)43(65)25-24-39(62)26-40(63)28-49(70)79-36(3)35(2)52(34)71/h5-23,34-37,39-45,47-48,50-56,58-59,61-67,69,71-74,77H,24-33H2,1-4H3,(H,75,76)/b6-5-,9-7-,10-8-,13-11-,14-12-,20-16-,23-19-/t34-,35-,36-,37+,39+,40+,41-,42-,43+,44+,45-,47+,48-,50+,51-,52+,53+,54+,55-,56+,58?,59-,60+/m0/s1",C[C@H]1/C=C\\C=C/C=C\\C=C/C=C\\C=C/C=C\\[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)NCC(=O)[C@H]([C@H]4[C@@H](COC(O4)C5=CC=CC=C5)O)O)O,YYVJNIYMABZJJH-BXOSGDHUSA-N,3,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
101641869,"7beta-(3-Ethyl-cis-crotonoyloxy)-1alpha-(2-methylbutyryloxy)-3,14-dehydro-Z-notonipetranone",430.6,C26H38O5,"InChI=1S/C26H38O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,14,16,19-20,22-23,25H,8-10,13H2,1-7H3/b15-12+,18-11-/t16?,19-,20+,22-,23-,25-/m0/s1",CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2=C)OC(=O)/C=C(\\C)/CC)C(C)C)/C(=C/C)/C1=O,XTQQLVJPORCMAK-NMNXYZJCSA-N,2,5.9,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
101642893,"(24r)-1,24-Dihydroxycholecalciferol",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10+/t18-,22-,23-,24+,25-,26?,27-/m1/s1",C[C@H](CC[C@H](C(C)C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/C[C@H](CC(C3=C)O)O)C,BJYLYJCXYAMOFT-NYFOSXDISA-N,1,5.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
101643011,Neorauflavane,354.4,C21H22O5,"InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m0/s1",CC1(C=CC2=C(O1)C=C3C(=C2OC)C[C@@H](CO3)C4=C(C=C(C=C4)O)O)C,FLKVRTIAGSMQLN-LBPRGKRZSA-N,6,3.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
101643990,"(6Ar,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-1,7-diol",386.6,C25H38O3,"InChI=1S/C25H38O3/c1-7-8-9-10-11-24(3,4)17-14-19(26)22-18-12-16(2)13-20(27)23(18)25(5,6)28-21(22)15-17/h13-15,18,20,23,26-27H,7-12H2,1-6H3/t18-,20?,23+/m0/s1",CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=CC([C@@H]3C(OC2=C1)(C)C)O)C)O,DZKXDPRHGLCYLV-CIZMTRRBSA-N,1,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101649230,5'-Iodotubercidin,376.15,C11H13IN4O3,"InChI=1S/C11H13IN4O3/c12-3-6-7(17)8(18)11(19-6)16-2-1-5-9(13)14-4-15-10(5)16/h1-2,4,6-8,11,17-18H,3H2,(H2,13,14,15)/t6-,7-,8-,11-/m1/s1",C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CI)O)O,RUOLUSLZJXGWAU-KCGFPETGSA-N,1,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,1,2
101650372,"Dimethyl (1R,9R,16R,18R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate",396.5,C23H28N2O4,"InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21+,22+,23+/m0/s1",COC(=O)[C@@H]1C[C@]23CCCN4[C@@H]2[C@@]5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4,SQVLFJQJOPEBAA-VTDVIBAZSA-N,3,2.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
101670408,"7-Hydroxy-1,2-dimethylisoquinolin-6-one",189.21,C11H11NO2,"InChI=1S/C11H11NO2/c1-7-9-6-11(14)10(13)5-8(9)3-4-12(7)2/h3-6,14H,1-2H3",CC1=C2C=C(C(=O)C=C2C=CN1C)O,YPXWJMWQNYREIW-UHFFFAOYSA-N,0,0.9,NA,NA,NA,7,NA,NA,8,NA,NA,NA,NA,597,NA,NA,682,NA,2,15
101675239,Gardendiol,198.22,C10H14O4,"InChI=1S/C10H14O4/c11-3-6-1-2-7-8(4-12)10(13)14-5-9(6)7/h1,7-9,11-12H,2-5H2/t7-,8-,9-/m1/s1",C1C=C([C@@H]2[C@H]1[C@H](C(=O)OC2)CO)CO,RQRMWYOWQUEKAS-IWSPIJDZSA-N,2,-0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101682258,Cantabricine,317.4,C18H23NO4,"InChI=1S/C18H23NO4/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-16(22-2)15(21)9-14(12)18/h7,9,13,17,21H,3-6,8,10H2,1-2H3/t13-,17-,18-/m0/s1",CC(=O)O[C@H]1CC[C@@]23CCN([C@H]2C1)CC4=CC(=C(C=C34)O)OC,VXYCUCAHNRPUDI-KKXDTOCCSA-N,1,2.2,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
101682301,11-O-Acetylambelline,373.4,C20H23NO6,"InChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17-,20+/m0/s1",CC(=O)O[C@H]1CN2CC3=C(C4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)OC)OCO4)OC,DZXAUWNEDZVVNU-TXYQZCGRSA-N,1,1.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
101686395,"Methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,12R,14S,15S,18S)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",676.9,C42H52N4O4,"InChI=1S/C42H52N4O4/c1-6-24-16-23-20-42(41(48)50-5)38-29(14-15-46(21-23)39(24)42)28-13-12-26(17-34(28)44-38)31-18-30-25(7-2)22-45(3)35(36(30)40(47)49-4)19-32-27-10-8-9-11-33(27)43-37(31)32/h8-13,17,23-25,30-31,35-36,39,43-44H,6-7,14-16,18-22H2,1-5H3/t23-,24+,25-,30+,31-,35+,36+,39+,42-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@H]7[C@@H](CN([C@H]([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)C(=O)OC,PKHROTRJQXGCIW-IAFPVJMESA-N,2,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
101687932,"(2S,3S,4S,5R,6R)-6-[[(3S,4R,4Ar,6aR,6bS,8S,8aR,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid",807,C43H66O14,"InChI=1S/C43H66O14/c1-10-21(2)36(53)57-33-34(54-22(3)46)43(20-45)24(17-38(33,4)5)23-11-12-26-39(6)15-14-28(55-37-31(50)29(48)30(49)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)47/h10-11,24-34,37,44-45,47-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34?,37+,39-,40-,41+,42+,43-/m0/s1",C/C=C(\\C)/C(=O)O[C@H]1C([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C,HEDGVSAVGIUCLH-BKXNYPSZSA-N,3,4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101688128,Trifloroside,782.7,C35H42O20,"InChI=1S/C35H42O20/c1-5-17-18-9-10-46-31(44)20(18)12-48-33(17)55-35-30(50-16(4)39)29(49-15(3)38)28(23(53-35)13-47-14(2)37)54-32(45)19-7-6-8-21(24(19)40)51-34-27(43)26(42)25(41)22(11-36)52-34/h5-8,12,17-18,22-23,25-30,33-36,40-43H,1,9-11,13H2,2-4H3/t17-,18+,22-,23-,25-,26+,27-,28-,29+,30-,33+,34-,35+/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,RMBMLYUFYBZPCX-XQARLGSBSA-N,3,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
101689884,Gymnemasin D,666.8,C36H58O11,"InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-21-32(3)11-10-24(46-30-27(43)25(41)26(42)28(47-30)29(44)45)33(4,16-37)20(32)9-12-34(21,5)35(18,6)15-23(40)36(19,17-38)22(39)14-31/h7,19-28,30,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20+,21+,22-,23-,24-,25-,26-,27+,28-,30+,32-,33-,34+,35+,36+/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@@H]5O)(C)C)CO)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O,DVHXMQRQAJOJBU-RZFFIWFDSA-N,1,3.2,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
101695970,Polygalasaponin XXXII,1675.8,C79H118O38,"InChI=1S/C79H118O38/c1-32-46(87)49(90)52(93)66(106-32)114-60-57(110-45(86)17-12-35-10-13-36(102-9)14-11-35)34(3)108-69(61(60)115-68-55(96)59(113-70-62(97)79(101,30-82)31-105-70)56(33(2)107-68)111-65-54(95)58(41(85)28-104-65)112-64-51(92)47(88)40(84)27-103-64)117-72(100)77-21-20-73(4,5)24-38(77)37-15-16-43-74(6)25-39(83)63(116-67-53(94)50(91)48(89)42(26-80)109-67)76(8,71(98)99)44(74)18-19-75(43,7)78(37,29-81)23-22-77/h10-15,17,32-34,38-44,46-70,80-85,87-97,101H,16,18-31H2,1-9H3,(H,98,99)/b17-12+/t32-,33-,34+",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)OC(=O)[C@@]78CC[C@@]9(C(=CC[C@H]1[C@]9(CC[C@@H]2[C@@]1(C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]7CC(CC8)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O,WZOBMHJVDKLZQM-DBODJKMESA-N,3,-2.9,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
101708461,Nitrotyrosin,227.19,C9H11N2O5,"InChI=1S/C9H10N2O5/c10-8(9(12)13)5-6-1-3-7(4-2-6)16-11(14)15/h1-4,8H,5,10H2,(H-,12,13,14,15)/p+1/t8-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)N)O[N+](=O)O,QNIQYEKZNWYXET-QMMMGPOBSA-O,1,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
101713437,"Methyl (15S,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",467.5,C27H21N3O5,"InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26-,27-/m0/s1",C[C@@]12[C@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O,KOZFSFOOLUUIGY-OALGXETFSA-N,4,2.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
101716361,Macrolactin J,402.5,C24H34O5,"InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2-,10-6-,11-5-,14-9-,16-8-,18-12-/t20-,21-,22+,23+/m1/s1",C[C@@H]1CCC/C=C\\C=C/[C@@H](C[C@H](C/C=C\\C=C/[C@H](C/C=C\\C=C/C(=O)O1)O)O)O,XXDIJWSZFWZBRM-CJPCAZISSA-N,3,4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
101740054,Polygalaxanthone xi,568.5,C25H28O15,"InChI=1S/C25H28O15/c1-36-12-2-8-11(3-9(12)28)38-13-4-10(29)15(19(32)16(13)17(8)30)21-22(20(33)18(31)14(5-26)39-21)40-24-23(34)25(35,6-27)7-37-24/h2-4,14,18,20-24,26-29,31-35H,5-7H2,1H3/t14-,18-,20+,21+,22-,23+,24+,25-/m1/s1",COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O,GTRLQDJSEMBQNI-LYHRZCPZSA-N,1,-1.3,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
101750804,"3,6-Dihydroxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,13(17),14-pentaen-4-one",283.32,C17H17NO3,"InChI=1S/C17H17NO3/c1-18-6-5-9-3-2-4-10-15(9)12(18)7-11-13(19)8-14(20)17(21)16(10)11/h2-4,12,19,21H,5-8H2,1H3",CN1CCC2=C3C1CC4=C(CC(=O)C(=C4C3=CC=C2)O)O,OEEMHXLDQHFVCB-UHFFFAOYSA-N,3,0.9,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,NA,NA,1,3
101756039,"1-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-oxoquinolizine-3-carboxylic acid",435.3,C23H11F2NO6,"InChI=1S/C23H11F2NO6/c24-14-6-11-19(8-17(14)27)32-20-9-18(28)15(25)7-12(20)21(11)10-5-13(23(30)31)22(29)26-4-2-1-3-16(10)26/h1-9,27H,(H,30,31)",C1=CC2=C(C=C(C(=O)N2C=C1)C(=O)O)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F,SKMWGJDXOVFHEN-UHFFFAOYSA-N,1,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
101757660,Trp-Lys-Trp-Trp-Pro-Gly-Ile-Phe,1119.3,C61H74N12O9,"InChI=1S/C61H74N12O9/c1-3-36(2)54(59(79)71-51(61(81)82)28-37-16-5-4-6-17-37)72-53(74)35-67-58(78)52-25-15-27-73(52)60(80)50(31-40-34-66-47-23-12-9-20-43(40)47)70-57(77)49(30-39-33-65-46-22-11-8-19-42(39)46)69-56(76)48(24-13-14-26-62)68-55(75)44(63)29-38-32-64-45-21-10-7-18-41(38)45/h4-12,16-23,32-34,36,44,48-52,54,64-66H,3,13-15,24-31,35,62-63H2,1-2H3,(H,67,78)(H,68,75)(H,69,76)(H,70,77)(H,71,79)(H,72,74)(H,81,82)/t36-,44-,48-,49-,50-,51-,52-,54-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)N,CXGHGXHYZKLLTC-JWMDZPNVSA-N,1,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101765338,"[2s,5r,6r]-3,3-Dimethyl-7-oxo-6-[(pyren-1-ylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid",458.5,C26H22N2O4S,"InChI=1S/C26H22N2O4S/c1-26(2)22(25(31)32)28-23(30)21(24(28)33-26)27-18(29)12-16-9-8-15-7-6-13-4-3-5-14-10-11-17(16)20(15)19(13)14/h3-11,21-22,24H,12H2,1-2H3,(H,27,29)(H,31,32)/t21-,22+,24-/m1/s1",CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)C(=O)O)C,ISEIOOAKVBPQFO-AOHZBQACSA-N,1,4.9,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
101767270,Garcihombronane C,484.7,C31H48O4,"InChI=1S/C31H48O4/c1-19(27(34)35-8)17-21(32)18-20(2)30(6)15-12-24-22-9-10-25-28(3,4)26(33)13-14-29(25,5)23(22)11-16-31(24,30)7/h12,17,20-21,25-26,32-33H,9-11,13-16,18H2,1-8H3/b19-17+/t20-,21?,25+,26-,29-,30+,31+/m1/s1",C[C@H](CC(/C=C(\\C)/C(=O)OC)O)[C@@]1(CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C,DSRXFFLSYVPYKU-ADYMGMCGSA-N,3,5.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101771486,Arg-Gly-Leu,344.41,C14H28N6O4,"InChI=1S/C14H28N6O4/c1-8(2)6-10(13(23)24)20-11(21)7-19-12(22)9(15)4-3-5-18-14(16)17/h8-10H,3-7,15H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t9-,10-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N,OQCWXQJLCDPRHV-UWVGGRQHSA-N,3,-3.8,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,1,2
101778158,"(1R,3As,5aS,5bR,7aR,8R,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22-,23+,24-,25+,26+,27?,28+,29-,30-,31+,32+,33+,34-,35-,37-,38-,39-,40+,41-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@@]6([C@@]5(CC[C@H]4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O,ISNDTNDJSXYNKT-ATMBFCKSSA-N,3,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
101778163,"(2S,3R,9R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17?,19+,20-,21-,22+,24+,25+,26-,27+/m0/s1",C[C@]12CC[C@H]3C(=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-DXKJOWATSA-N,4,0.5,2,1,NA,1,NA,4,NA,NA,144,72,NA,72,NA,287,NA,NA,4,8
101792026,Chembl4175058,326.9,C19H31ClO2,"InChI=1S/C19H31ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-17(21)19(20)18(22)15-16/h14-15,21-22H,2-13H2,1H3",CCCCCCCCCCCCCC1=CC(=C(C(=C1)O)Cl)O,DYTUXVASBMSBTN-UHFFFAOYSA-N,3,8.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,1,1
101792027,Chembl4159933,355,C21H35ClO2,"InChI=1S/C21H35ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(23)21(22)20(24)17-18/h16-17,23-24H,2-15H2,1H3",CCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)Cl)O,AFWZLQOBVFSKMF-UHFFFAOYSA-N,2,9.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,1,1
101793055,Paraboside B,742.7,C33H42O19,"InChI=1S/C33H42O19/c34-12-32(44)13-48-30(27(32)42)49-14-33(45)15-50-31(28(33)43)52-26-24(40)22(11-47-23(39)6-3-16-1-4-18(35)20(37)9-16)51-29(25(26)41)46-8-7-17-2-5-19(36)21(38)10-17/h1-6,9-10,22,24-31,34-38,40-45H,7-8,11-15H2/b6-3+/t22-,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-/m1/s1",C1[C@@]([C@H]([C@@H](O1)OC[C@]2(CO[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)OCCC4=CC(=C(C=C4)O)O)COC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)(CO)O,WGFXGRBCVBVBQV-LFMGMLFNSA-N,1,-2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101793057,Paraboside II,638.6,C30H38O15,"InChI=1S/C30H38O15/c1-38-18-7-4-16(10-20(18)39-2)6-9-23(32)41-12-17-5-8-19(21(11-17)40-3)44-28-26(35)25(34)24(33)22(45-28)13-42-29-27(36)30(37,14-31)15-43-29/h4-11,22,24-29,31,33-37H,12-15H2,1-3H3/b9-6+/t22-,24-,25+,26-,27+,28-,29-,30-/m1/s1",COC1=C(C=C(C=C1)/C=C/C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)OC)OC,OWFWMPZIJYHOOG-FIHPWCTPSA-N,1,-0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101793077,Badrakemone,380.5,C24H28O4,"InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h6-8,10,13,18,20H,1,5,9,11-12,14H2,2-4H3/t18-,20?,24+/m1/s1",C[C@@]12CCC(=O)C(C1CCC(=C)[C@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)C,PJXNPYBRJFKRPB-NMCUHEFASA-N,1,4.6,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
101805692,H-Arg-Phe-Arg-Lys-OH,605.7,C27H47N11O5,"InChI=1S/C27H47N11O5/c28-13-5-4-11-20(25(42)43)37-23(40)19(12-7-15-35-27(32)33)36-24(41)21(16-17-8-2-1-3-9-17)38-22(39)18(29)10-6-14-34-26(30)31/h1-3,8-9,18-21H,4-7,10-16,28-29H2,(H,36,41)(H,37,40)(H,38,39)(H,42,43)(H4,30,31,34)(H4,32,33,35)/t18-,19-,20-,21-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N,GEKYIFURFZAJAM-TUFLPTIASA-N,1,-6.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101827007,"Methyl (E)-2-[(2S,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14?,17-,20+/m0/s1",CO/C=C(\\[C@H]1C[C@@H]2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)/C(=O)OC,TZUGIFAYWNNSAO-TXYLCVMYSA-N,3,3.2,2,3,NA,2,NA,NA,NA,NA,167,251,NA,167,NA,NA,NA,NA,3,7
101834975,H-D-Phe-Cys(1)-DL-Tyr-Trp-DL-Orn-DL-Thr-Pen(1)-Thr-NH2,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27-,33-,35?,36?,37+,38+,39+,40?,41-/m1/s1",C[C@H](C1C(=O)N[C@@H](C(SSC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,PZWWYAHWHHNCHO-FCNSFGDHSA-N,3,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
101855080,Ac-Ala-Cys-Thr-Glu-Arg-Met-Ala-Leu-His-Asn-Leu-Cys-Gly-Gly-NH2,1516.8,C60H101N21O19S3,"InChI=1S/C60H101N21O19S3/c1-27(2)17-37(54(95)77-39(19-33-21-65-26-69-33)56(97)78-40(20-43(61)84)57(98)76-38(18-28(3)4)55(96)80-41(24-101)50(91)68-23-45(86)67-22-44(62)85)75-49(90)30(6)71-51(92)36(14-16-103-9)73-52(93)34(11-10-15-66-60(63)64)72-53(94)35(12-13-46(87)88)74-59(100)47(31(7)82)81-58(99)42(25-102)79-48(89)29(5)70-32(8)83/h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
101855081,Ac-Ala-Cys-Thr-Glu-Arg-Asp-Ala-Leu-His-Asn-Leu-Cys-Gly-Gly-NH2,1500.7,C59H97N21O21S2,"InChI=1S/C59H97N21O21S2/c1-25(2)14-34(53(96)75-36(16-31-19-64-24-68-31)55(98)76-37(17-41(60)83)56(99)74-35(15-26(3)4)54(97)79-39(22-102)49(92)67-21-43(85)66-20-42(61)84)73-48(91)28(6)70-52(95)38(18-45(88)89)77-50(93)32(10-9-13-65-59(62)63)71-51(94)33(11-12-44(86)87)72-58(101)46(29(7)81)80-57(100)40(23-103)78-47(90)27(5)69-30(8)82/h19,24-29,32-40,46,81,102-103H,9-18,20-23H2,1-8H3,(H2,60,83)(H2,61,84)(H,64,68)(H,66,85)(H,67,92)(H,69,82)(H,70,95)(H,71,94)(H,72,101)(H,73,91)(H,74,99)(H,75,96)(H,76,98)(H,77,93)(",C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)C)O,HUSRBKCMRPMXQV-ACKDYEMVSA-N,1,-7.7,2,1,NA,NA,NA,1,NA,NA,161,81,NA,NA,NA,81,NA,NA,3,4
101860445,"[(2S,4S,5R,6S,9S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate",1313.5,C60H96O29S,"InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45(31(64)23-78-51)85-52-43(71)46(76-10)38(66)33(21-61)82-52/h13,25-26,28,30-54,61,63-71H,11-12,14-24H2,1-10H3,(H,73,74,75)/t26-,28+,30-,31-,32+,33-,34-,35+,36?,37+,38-,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49-,50+,51+,52+,53+,54+,57-,58+,59+,60-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@@]4([C@H]5CC[C@]67[C@H]([C@H](C[C@]6(C5=CC[C@H]4C3(C)C)C)OC(=O)C)[C@](OC7=O)(C)CCCC(C)C)C)OS(=O)(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O,UHKUFLHMYURPLP-QIDNBUBESA-N,0,-0.5,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
101865250,"AcOrn[Oic(2),(alphaMe)Phe(5),dbetaNal(7),Ile(8)]desArg(9)-bradykinin",1194.4,C61H87N13O12,"InChI=1S/C61H87N13O12/c1-5-36(2)51(58(84)85)71-53(79)45(31-39-25-26-40-18-9-10-19-41(40)30-39)69-54(80)46(35-75)70-59(86)61(4,33-38-16-7-6-8-17-38)72-50(77)34-66-55(81)48-24-15-29-73(48)57(83)49-32-42-20-11-12-23-47(42)74(49)56(82)44(22-14-28-65-60(63)64)68-52(78)43(21-13-27-62)67-37(3)76/h6-10,16-19,25-26,30,36,42-49,51,75H,5,11-15,20-24,27-29,31-35,62H2,1-4H3,(H,66,81)(H,67,76)(H,68,78)(H,69,80)(H,70,86)(H,71,79)(H,72,77)(H,84,85)(H4,63,64,65)/t36-,42-,43-,44-,45+,46-,47-,48-,49-,51-,61-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CO)NC(=O)[C@](C)(CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN)NC(=O)C,JDPPVMXSBUBLMX-IRXBPQMASA-N,4,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
101882242,"(4S)-4-[[(2S)-2-[(2-Amino-1-hydroxyethylidene)amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-[(2S)-1-[(2S)-1-[(2S)-1-[2-[(2R)-1-[(2S,3R)-1-[(2S,3R)-1-[(2S)-1-[(2S)-1-[2-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(1R)-1-carboxy-2-sulfanylethyl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxy-3-phenylpropan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1,3-dihydroxybutan-2-yl]",1982.2,C86H120N26O25S2,"InChI=1S/C86H120N26O25S2/c1-41(2)24-55(76(127)109-63(38-139)85(136)137)107-82(133)69(42(3)113)110-80(131)56(25-45-12-7-6-8-13-45)100-66(119)35-95-72(123)58(27-47-32-94-52-15-10-9-14-51(47)52)104-78(129)60(29-49-34-92-40-98-49)108-83(134)70(43(4)114)112-84(135)71(44(5)115)111-81(132)62(37-138)101-67(120)36-96-73(124)59(28-48-33-91-39-97-48)105-77(128)57(26-46-17-19-50(116)20-18-46)103-79(130)61(30-64(88)117)106-75(126)54(21-22-68(121)122)102-74(125)53(99-65(118)31-87)16-11-23-93-86(89)90/h6-10,12-15,17-20,32",C[C@H]([C@@H](C(=N[C@@H](CC(C)C)C(=N[C@@H](CS)C(=O)O)O)O)N=C([C@H](CC1=CC=CC=C1)N=C(CN=C([C@H](CC2=CNC3=CC=CC=C32)N=C([C@H](CC4=CN=CN4)N=C([C@H]([C@@H](C)O)N=C([C@H]([C@@H](C)O)N=C([C@H](CS)N=C(CN=C([C@H](CC5=CN=CN5)N=C([C@H](CC6=CC=C(C=C6)O)N=C([C@H](CC(=N)O)N=C([C@H](CCC(=O)O)N=C([C@H](CCCNC(=N)N)N=C(CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O,YCMPGSVYDXWFJF-QJKNVRBSSA-N,1,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
101886005,p-Coumaroylgenipin gentiobioside,682.6,C31H38O17,"InChI=1S/C31H38O17/c32-9-14-4-7-16-17(28(41)42)10-44-29(21(14)16)48-31-27(40)25(38)23(36)19(47-31)12-45-30-26(39)24(37)22(35)18(46-30)11-43-20(34)8-3-13-1-5-15(33)6-2-13/h1-6,8,10,16,18-19,21-27,29-33,35-40H,7,9,11-12H2,(H,41,42)/b8-3+/t16-,18-,19-,21-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1",C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)O)O)O)C(=O)O)CO,PJMJSYJQPIMYEQ-USUVUYTESA-N,1,-3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101894912,Maresin 2,360.5,C22H32O4,"InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1",CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)O)O,ALWYOLKNLLFCAY-GYROAIJESA-N,5,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
101905632,Shiga-Y5,586.4,C27H20F6O8,"InChI=1S/C27H20F6O8/c1-41-23(38)11-6-16(19(34)7-2-14-4-9-21(36)17(12-14)24(39)26(28,29)30)20(35)8-3-15-5-10-22(37)18(13-15)25(40)27(31,32)33/h2-5,7-10,12-13,16,36-37H,6,11H2,1H3/b7-2+,8-3+",COC(=O)CCC(C(=O)/C=C/C1=CC(=C(C=C1)O)C(=O)C(F)(F)F)C(=O)/C=C/C2=CC(=C(C=C2)O)C(=O)C(F)(F)F,DLMDSYHGKZJBBF-ZESFLVPWSA-N,1,6.2,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
101914954,Manzamine Y,564.8,C36H44N4O2,"InChI=1S/C36H44N4O2/c41-26-12-13-31-28(21-26)27-14-17-37-32(33(27)38-31)29-23-36(42)16-8-4-1-2-5-9-18-39-20-15-30(29)35(24-39)22-25-11-7-3-6-10-19-40(25)34(35)36/h1,4,7,11-14,17,21,23,25,30,34,38,41-42H,2-3,5-6,8-10,15-16,18-20,22,24H2/b4-1-,11-7-/t25-,30-,34+,35-,36+/m0/s1",C1CCN2CC[C@H]3C(=C[C@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O,CANRNZBVKKQKEQ-XMXKVVQVSA-N,1,5.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101920255,3'-Methoxymaysin,590.5,C28H30O14,"InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-15(41-17)11-4-5-12(29)16(6-11)38-3/h4-10,20,23-29,31-32,34-37H,1-3H3/t9-,10-,20-,23+,24-,25+,26-,27+,28-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(=O)[C@@H](O[C@H]2C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)C)O)O)O)O,OKTXLUXOQRQVRH-CGOSRJSOSA-N,1,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101920851,"Deamino-hLeu-D-Val-Thr-Val-D-Val-D-Pro-Orn-D-aIle-D-aThr(1)-D-xiIle-D-Val-Phe-Abu(2,3-dehydro)-Val-(1)",1477.9,C75H124N14O16,"InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(",CC[C@H](C)[C@H](C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C(C)CC)C(C)C)CC2=CC=CC=C2)C(C)C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H]3CCCN3C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)C,RCGXNDQKCXNWLO-RVAVABFISA-N,3,7.4,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
101926676,(2S)-2-[[3-(Carboxymethylimino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohexen-1-yl]amino]-3-hydroxypropanoic acid,332.31,C13H20N2O8,"InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,15-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/t9-,13?/m0/s1",COC1=C(CC(CC1=NCC(=O)O)(CO)O)N[C@@H](CO)C(=O)O,HXQQNYSFSLBXQJ-LLTODGECSA-N,4,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
101926806,"3-Hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid",268.22,C9H16O9,"InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/t3-,4?,5-,6+,7+,9+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(CO)C(=O)O)O)O)O)O,DDXCFDOPXBPUJC-JFAGVRFHSA-N,3,-3.1,1,NA,1,3,NA,3,NA,NA,84,NA,84,252,NA,252,NA,NA,4,8
101928206,Dehydroflexixanthin,580.8,C40H52O3,"InChI=1S/C40H52O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,29,41,43H,28H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+",CC1=C(C(C=C(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/CC(C)(C)O)/C)/C,LWTGAYCFJYBGBX-WYRSRSBYSA-N,1,12.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
101928367,Hmpao,272.39,C13H28N4O2,"InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11-,17-12-",CC(NCC(CNC(/C(=N\\O)/C)C)(C)C)/C(=N\\O)/C,BPNZYADGDZPRTK-LSQIQBGYSA-N,2,1.4,132,123,4,21,1,26,14,12,7181,6691,218,1142,54,1414,762,653,8,333
101928979,Hemorphin 6,849.9,C40H55N11O10,"InChI=1S/C40H55N11O10/c1-21(52)33(37(58)47-28(14-15-32(42)54)34(55)48-29(39(60)61)8-4-16-45-40(43)44)50-35(56)30(19-23-20-46-27-7-3-2-6-25(23)27)49-36(57)31-9-5-17-51(31)38(59)26(41)18-22-10-12-24(53)13-11-22/h2-3,6-7,10-13,20-21,26,28-31,33,46,52-53H,4-5,8-9,14-19,41H2,1H3,(H2,42,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,60,61)(H4,43,44,45)/t21-,26+,28+,29+,30+,31+,33+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N)O,SHLDOWBZATZTBQ-KUTFLANJSA-N,3,-4.3,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
101929763,2-S-Cysteinyldopamine,272.32,C11H16N2O4S,"InChI=1S/C11H16N2O4S/c12-4-3-6-1-2-8(14)9(15)10(6)18-5-7(13)11(16)17/h1-2,7,14-15H,3-5,12-13H2,(H,16,17)/t7-/m0/s1",C1=CC(=C(C(=C1CCN)SC[C@@H](C(=O)O)N)O)O,BTDKFOUIZMQBTH-ZETCQYMHSA-N,1,-2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
101929791,4-Tert-butyl-N-(cyclohexylcarbamoyl)benzamide,302.4,C18H26N2O2,"InChI=1S/C18H26N2O2/c1-18(2,3)14-11-9-13(10-12-14)16(21)20-17(22)19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H2,19,20,21,22)",CC(C)(C)C1=CC=C(C=C1)C(=O)NC(=O)NC2CCCCC2,XFBUZXFJADROSS-UHFFFAOYSA-N,1,4.8,1,2,NA,NA,NA,NA,NA,NA,93,186,NA,NA,NA,NA,NA,NA,2,3
101929972,"(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-Amino-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-phenylpropylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxyhexylidene]amino]hexanoyl]pyrrolidin-2-yl]-hydroxymethyli",1808.2,C89H138N20O20,"InChI=1S/C89H138N20O20/c1-50(2)40-63(105-86(125)72-26-19-39-109(72)88(127)69(43-53(7)8)106-84(123)68(48-74(95)113)101-76(115)59(93)44-54-20-10-9-11-21-54)77(116)96-49-75(114)97-67(47-73(94)112)83(122)104-66(45-55-27-31-57(110)32-28-55)82(121)98-60(22-12-15-35-90)78(117)100-62(24-14-17-37-92)87(126)108-38-18-25-71(108)85(124)99-61(23-13-16-36-91)79(118)102-64(41-51(3)4)80(119)103-65(42-52(5)6)81(120)107-70(89(128)129)46-56-29-33-58(111)34-30-56/h9-11,20-21,27-34,50-53,59-72,110-111H,12-19,22-26,35-49,90-93H2",CC(C)C[C@@H](C(=NCC(=N[C@@H](CC(=N)O)C(=N[C@@H](CC1=CC=C(C=C1)O)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=N[C@@H](CCCCN)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)O)O)O)O)O)O)O)O)O)N=C([C@@H]4CCCN4C(=O)[C@H](CC(C)C)N=C([C@H](CC(=N)O)N=C([C@H](CC5=CC=CC=C5)N)O)O)O,DEFMOALTPXIRSX-ZJYHGZGPSA-N,1,7.1,4,NA,2,5,NA,3,3,NA,259,NA,129,324,NA,194,194,NA,5,17
101932624,"4-[5-[2-(2,5-Dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-2-[5-[5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid",938.1,C45H53N4O14S2,"InChI=1S/C45H52N4O14S2/c1-44(2)32-26-30(28-42(54)62-48-38(50)18-19-39(48)51)14-16-34(32)46(22-8-10-24-64(56,57)58)36(44)12-6-5-7-13-37-45(3,4)33-27-31(29-43(55)63-49-40(52)20-21-41(49)53)15-17-35(33)47(37)23-9-11-25-65(59,60)61/h5-7,12-17,26-27H,8-11,18-25,28-29H2,1-4H3,(H-,56,57,58,59,60,61)/p+1",CC1(C2=C(C=CC(=C2)CC(=O)ON3C(=O)CCC3=O)[N+](=C1C=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)CC(=O)ON6C(=O)CCC6=O)(C)C)CCCCS(=O)(=O)O)C,QSFVMHGXUZPIFO-UHFFFAOYSA-O,0,3.2,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
101932667,beta-Phenyldopamine,229.27,C14H15NO2,"InChI=1S/C14H15NO2/c15-9-12(10-4-2-1-3-5-10)11-6-7-13(16)14(17)8-11/h1-8,12,16-17H,9,15H2/t12-/m1/s1",C1=CC=C(C=C1)[C@@H](CN)C2=CC(=C(C=C2)O)O,PFLZQNCGIABCJF-GFCCVEGCSA-N,1,1.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
101933152,Gymnemoside E,1255.4,C59H98O28,"InChI=1S/C59H98O28/c1-54(2)13-14-59(23-83-53-48(77)43(72)39(68)30(87-53)20-80-50-45(74)40(69)36(65)27(17-60)84-50)25(15-54)24-7-8-32-55(3)11-10-33(62)56(4,31(55)9-12-57(32,5)58(24,6)16-34(59)63)22-82-52-47(76)42(71)38(67)29(86-52)21-81-51-46(75)41(70)37(66)28(85-51)19-79-49-44(73)35(64)26(61)18-78-49/h7,25-53,60-77H,8-23H2,1-6H3/t25-,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,51+,52+,53+,55-,56-,57+,58+,59+/m0/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O,VMIUFWCIPWLXKJ-RAWIQZHOSA-N,2,-4.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101933153,Gymnemoside F,1255.4,C59H98O28,"InChI=1S/C59H98O28/c1-54(2)13-14-59(23-83-53-48(77)43(72)39(68)30(87-53)20-80-50-45(74)40(69)36(65)27(17-60)84-50)25(15-54)24-7-8-32-55(3)11-10-33(62)56(4,31(55)9-12-57(32,5)58(24,6)16-34(59)63)22-82-52-47(76)42(71)38(67)29(86-52)21-81-51-46(75)41(70)37(66)28(85-51)19-79-49-44(73)35(64)26(61)18-78-49/h15,24,26-53,60-77H,7-14,16-23H2,1-6H3/t24-,26-,27-,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-,55+,56+,57-,58-,59-/m1/s1",C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@]5(C4=CC(CC5)(C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)(C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)O,BESHSMVEBXPCAW-LLUKCTGUSA-N,2,-4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
101937605,1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol,703,C39H75O8P,"InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC,JCABVIFDXFFRMT-PLOGQBHYSA-N,2,14,3,NA,NA,NA,NA,1,NA,NA,189,NA,NA,NA,NA,63,NA,NA,2,4
101941431,VAD-fmk,319.33,C13H22FN3O5,"InChI=1S/C13H22FN3O5/c1-6(2)11(15)13(22)16-7(3)12(21)17-8(4-10(19)20)9(18)5-14/h6-8,11H,4-5,15H2,1-3H3,(H,16,22)(H,17,21)(H,19,20)/t7-,8-,11-/m0/s1",C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)[C@H](C(C)C)N,FKLQICOXLICEQS-LAEOZQHASA-N,1,-2.9,NA,1,NA,NA,NA,4,NA,NA,NA,75,NA,NA,NA,300,NA,NA,2,5
101942760,Olefin,254.65,C9H9ClN5O2,"InChI=1S/C9H9ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-5H,6H2,(H,11,13)(H,16,17)/q+1",C1=CC(=NC=C1CN2C=CN=C2N[N+](=O)O)Cl,HFFANGODLYJUGA-UHFFFAOYSA-N,3,1.5,5,NA,NA,NA,NA,1,NA,NA,310,NA,NA,NA,NA,62,NA,NA,2,6
101943337,D-Phe-Cys-Tyr-D-Trp-Arg-Pen-Thr-NH2,1005.2,C47H64N12O9S2,"InChI=1S/C47H64N12O9S2/c1-25(60)37(39(49)62)58-45(68)38(47(2,3)70)59-41(64)33(14-9-19-52-46(50)51)54-43(66)35(22-28-23-53-32-13-8-7-12-30(28)32)56-42(65)34(21-27-15-17-29(61)18-16-27)55-44(67)36(24-69)57-40(63)31(48)20-26-10-5-4-6-11-26/h4-8,10-13,15-18,23,25,31,33-38,53,60-61,69-70H,9,14,19-22,24,48H2,1-3H3,(H2,49,62)(H,54,66)(H,55,67)(H,56,65)(H,57,63)(H,58,68)(H,59,64)(H4,50,51,52)/t25-,31-,33+,34+,35-,36+,37+,38-/m1/s1",C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](C(C)(C)S)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)N)O,WMHFGNVIDXZVPS-HRTQSWMCSA-N,3,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
101945830,Excavatolide B,594.6,C30H42O12,"InChI=1S/C30H42O12/c1-9-10-23(35)40-20-11-14(2)12-22-30(29(8,42-30)27(36)41-22)26(39-18(6)33)24-15(3)19(34)13-21(37-16(4)31)28(24,7)25(20)38-17(5)32/h12,15,19-22,24-26,34H,9-11,13H2,1-8H3/b14-12+/t15-,19-,20-,21-,22-,24-,25+,26+,28-,29-,30-/m0/s1",CCCC(=O)O[C@H]1C/C(=C/[C@H]2[C@]3([C@@H]([C@@H]4[C@H]([C@H](C[C@@H]([C@@]4([C@@H]1OC(=O)C)C)OC(=O)C)O)C)OC(=O)C)[C@@](O3)(C(=O)O2)C)/C,DOJARKZHQUCCCD-WHFDDCDBSA-N,4,2.2,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
101948944,p-(Trifluoromethoxy)phenylhydrazone,190.12,C7H5F3N2O,"InChI=1S/C7H5F3N2O/c8-7(9,10)13-6-3-1-5(12-11)2-4-6/h1-4,12H",C1=CC(=CC=C1N[N])OC(F)(F)F,SFCKMRUKOQGLPM-UHFFFAOYSA-N,1,2.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
101949296,"Methyl (15R,16R,18R)-10,23-bis(ethylsulfanylmethyl)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate",615.8,C33H33N3O5S2,"InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32-,33+/m1/s1",CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O,SCMLRESZJCKCTC-KFWOAIQGSA-N,4,4.4,8,NA,3,33,2,14,4,NA,581,NA,218,2395,145,1016,290,NA,6,64
101962200,Spirolide,746,C42H67NO10,"InChI=1S/C42H67NO10/c1-26(11-10-12-37(47)30(5)22-29(4)32(7)25-43)21-36(46)19-20-42(9,53)40(50)18-17-34(44)15-16-35(45)24-38(48)28(3)14-13-27(2)33(8)39(49)23-31(6)41(51)52/h13-14,23,29,32,35-36,38-39,45-46,48-49,53H,1,5,8,10-12,15-22,24-25,43H2,2-4,6-7,9H3,(H,51,52)/b27-13+,28-14+,31-23+",CC(CC(=C)C(=O)CCCC(=C)CC(CCC(C)(C(=O)CCC(=O)CCC(CC(/C(=C/C=C(\\C)/C(=C)C(/C=C(\\C)/C(=O)O)O)/C)O)O)O)O)C(C)CN,IMKGASSTXBJDFK-KFFFGKAPSA-N,1,2.4,1,NA,NA,NA,NA,1,NA,NA,78,NA,NA,NA,NA,78,NA,NA,2,2
101967118,"Methyl (1S,14S,15Z)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4+/t16-,18-,19?,22?/m0/s1",C/C=C/1\\CN2[C@H]3C[C@@H]1C(C2CC4=C3N(C5=CC=CC=C45)C)(CO)C(=O)OC,IWEYXWIPVZEVPT-FIMHPGMCSA-N,3,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
101970440,"[2-Hydroxy-2-[3-hydroxy-4-[(4Z,6Z,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate",816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+",CC1C/C(=C\\C=C/C(C(OC(=O)/C(=C\\C(=C/C(C1O)C)\\C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-INKIPTNHSA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
101973938,"(1S,2S,6R,14R,15S,19R)-19-[(2R)-2-Hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol",411.5,C25H33NO4,"InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17-,18-,21-,22-,23+,24+,25+/m1/s1",CCC[C@](C)([C@H]1C[C@]23C=C[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O,CAHCBJPUTCKATP-GRUBLHMHSA-N,10,3.1,1,NA,NA,2,NA,NA,2,NA,64,NA,NA,127,NA,NA,127,NA,3,5
101973939,Fukugiside,718.6,C36H30O16,"InChI=1S/C36H30O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-11,25,29-30,32-34,36-42,44-45,47-48H,12H2/t25-,29+,30-,32+,33-,34-,36-/m1/s1",C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O,XUDCXSSDAZIAPT-VABUPVGESA-N,1,2.7,1,NA,NA,NA,NA,1,NA,NA,89,NA,NA,NA,NA,89,NA,NA,2,2
101981638,"D-Ala2,MePhe4,Met5(O))enkephalinol",603.7,C29H41N5O7S,"InChI=1S/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t19-,22+,24+,25+,42?/m1/s1",C[C@H](C(=O)NCC(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)C)CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N,HYZHONGSQNXMPH-IQNHEXCWSA-N,5,-0.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,1,1
101992975,Heyneanol A,904.9,C57H44O11,"InChI=1S/C57H44O11/c58-37-10-4-30(5-11-37)45-23-34-24-49(66)33(22-46(34)52(45)35-18-40(61)25-41(62)19-35)3-1-29-2-16-50-47(17-29)54(57(67-50)32-8-14-39(60)15-9-32)48-27-44(65)28-51-55(48)53(36-20-42(63)26-43(64)21-36)56(68-51)31-6-12-38(59)13-7-31/h1-22,24-28,45,52-54,56-66H,23H2/b3-1+/t45-,52-,53+,54+,56-,57+/m1/s1",C1[C@@H]([C@H](C2=CC(=C(C=C21)O)/C=C/C3=CC4=C(C=C3)O[C@H]([C@@H]4C5=C6[C@@H]([C@H](OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O,SPVHTVMXBGFLEG-IKQHZLIHSA-N,4,10.5,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
101993940,Hexanoyl(-3)Glc(b1-6)Glc(b1-6)[hexanoyl(-3)]Glc(b1-6)Glc(b1-6)[hexanoyl(-3)]Glc(b1-6)Glc,1285.3,C54H92O34,"InChI=1S/C54H92O34/c1-4-7-10-13-28(56)86-46-34(62)22(16-55)81-52(43(46)71)78-18-24-32(60)38(66)41(69)50(82-24)76-21-27-36(64)48(88-30(58)15-12-9-6-3)45(73)54(85-27)79-19-25-33(61)39(67)42(70)51(83-25)75-20-26-35(63)47(87-29(57)14-11-8-5-2)44(72)53(84-26)77-17-23-31(59)37(65)40(68)49(74)80-23/h22-27,31-55,59-74H,4-21H2,1-3H3/t22-,23-,24-,25-,26-,27-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45-,46+,47+,48+,49?,50-,51-,52-,53-,54-/m1/s1",CCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)OC[C@@H]6[C@H]([C@@H]([C@H](C(O6)O)O)O)O)O)OC(=O)CCCCC)O)O)O)O)O)OC(=O)CCCCC)O)O)O)O)CO)O,GLYMYNZJHRDOAD-WYVATHQASA-N,4,-5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
101995823,"Methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate",955.1,C49H78O18,"InChI=1S/C49H78O18/c1-22-29(51)31(53)33(55)40(62-22)65-37-35(57)38(39(59)61-9)66-42(36(37)58)64-28-13-14-46(6)26(45(28,4)5)12-15-48(8)27(46)11-10-23-24-20-44(2,3)16-18-49(24,19-17-47(23,48)7)43(60)67-41-34(56)32(54)30(52)25(21-50)63-41/h10,22,24-38,40-42,50-58H,11-21H2,1-9H3/t22-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,40-,41-,42+,46-,47+,48+,49-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)C(=O)OC)O)O)O)O,JPYCWKKERCUHMD-HIYLBDTHSA-N,4,3.6,1,NA,NA,1,NA,NA,NA,NA,75,NA,NA,75,NA,NA,NA,NA,2,2
101995825,Purpurenone,336.4,C21H20O4,"InChI=1S/C21H20O4/c1-21(2)12-11-16-19(25-21)10-9-15(20(16)24-3)18(23)13-17(22)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3",CC1(C=CC2=C(O1)C=CC(=C2OC)C(=O)CC(=O)C3=CC=CC=C3)C,QFTWSMLVOZYJPP-UHFFFAOYSA-N,1,4,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
102000323,Benzoylalbiflorin,584.6,C30H32O12,"InChI=1S/C30H32O12/c1-28-13-19(31)18-12-30(28,29(18,27(37)42-28)15-39-25(36)17-10-6-3-7-11-17)41-26-23(34)22(33)21(32)20(40-26)14-38-24(35)16-8-4-2-5-9-16/h2-11,18-23,26,31-34H,12-15H2,1H3/t18?,19-,20-,21-,22+,23-,26+,28?,29?,30+/m1/s1",CC12C[C@H](C3C[C@]1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=CC=C6)O)O)O)O,ZHQGREQIJCCKHT-TUSVETBFSA-N,1,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102003875,"2-[[(2S,3R,5R,6S,8R,9R)-2-[(2S)-1-(4-Bromo-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid",602.5,C29H36BrN3O6,"InChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)10-15(2)27(39-29)17(4)26(34)20-11-18(30)13-32-20)38-22(14)12-23-33-25-21(37-23)7-6-19(31-5)24(25)28(35)36/h6-7,11,13-17,22,27,31-32H,8-10,12H2,1-5H3,(H,35,36)/t14-,15-,16-,17-,22-,27+,29+/m1/s1",C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC(=CN3)Br)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,OVBOOJZKYTWZLW-CHJWBKAFSA-N,1,6.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
102004380,"[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4S,5S)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate",754.7,C34H42O19,"InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23+,28+,29-,30-,31+,32+,33+,34+/m0/s1",COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@]3([C@@H]([C@H]([C@@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O,FHIJMQWMMZEFBL-NVJLXFKSSA-N,3,-0.5,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
102004390,"(1R,6R,7S,8S,10R,11R,12R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15?,17+,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,SQOJOAFXDQDRGF-IGLSILTESA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
102004391,"(1R,6R,7S,8S,9R,10S,11R,12R,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15?,17+,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,AMOGMTLMADGEOQ-BSJQODTGSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
102004392,"(1R,6R,7S,8S,10R,11S,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15?,17-,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,FPUXKXIZEIDQKW-YISFPTPLSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
102004399,"4-[(6,7-Dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol",624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32?/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC,MIBATSHDJRIUJK-XGDNGBMYSA-N,3,6.7,4,1,1,NA,NA,4,NA,NA,275,69,69,NA,NA,275,NA,NA,4,10
102004404,"[(2S,3R,5R,6R,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-XUKLQFQFSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
102004405,"[(2R,3S,4S,5R,6S)-6-[[(2S,3R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25+,26?,27+,28+,29-,30+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-IPRVBXPUSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
102004413,"(1R,10S,12S,15S,16R,17S)-15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17+,19-,20-/m0/s1",CN1C[C@]2([C@@H]3C[C@@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@H]3CO4)C=C,VTLYEMHGPMGUOT-SQMWYMQWSA-N,4,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
102004422,"[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13S,16S,17R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H](C2[C@H]6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-ILSCITHTSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
102004423,"[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H](C2[C@H]6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-SJJFEUKHSA-N,5,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
102004431,"(E,6R)-2-Methyl-6-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid",468.7,C30H44O4,"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23?,28-,29-,30+/m1/s1",C[C@H](CC/C=C(\\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C,ZTKZZRIVAYGFSF-LYWQSRDLSA-N,3,6.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
102004437,"(1S,2S,5S,8R,10S,11R,15S,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15-,16-,18+,19-,20?/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H](C([C@]45[C@H]2CC[C@H]([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-SYUZVRHUSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
102004438,"(1R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15?,17-,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,LMEHVEUFNRJAAV-GKDYGBOSSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
102004445,"(3S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one",520.7,C29H44O8,"InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16?,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1",C[C@H]1C([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O,NEFYSBQJYCICOG-AQHKCISRSA-N,4,1,1,NA,NA,1,NA,1,NA,NA,85,NA,NA,85,NA,85,NA,NA,3,3
102004460,"(1'R,3S,8'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15-,16?,17?,19?,20+/m1/s1",CN1CC2([C@@H]3C[C@@H]4[C@]5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-HCIRBJGKSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
102004486,"(1S,2R,3R,4S,5S,6S,8S,10R,13S,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18+,19-,20+,21-,22+,23+,24-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2CC([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-CVJSJHTBSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
102004490,"[(1S,2R,3R,4R,5R,6S,7S,8R,10R,13R,14R,16S,17S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23-,24+,25-,26+,28+,29-,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-PUAFOYDXSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
102004523,"Methyl (1R,4aS,8S,8aS)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate",406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7-,9-,10?,11-,12-,13+,14-,16+,17+/m1/s1",C[C@@H]1[C@@H]2[C@H](CC(O1)O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-KKXWVXHZSA-N,3,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
102004527,"Methyl (E)-2-[(6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate",384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22?/m0/s1",CC[C@H]1CN2CCC3([C@@H]2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-GXONQVTISA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,995,213,NA,426,NA,568,NA,NA,4,31
102004533,"(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-USKROIRSSA-N,4,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
102004607,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21?,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1",C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-ILDJSIQCSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
102004624,"(2R,10R,11R,18S,19S)-3,11,19-Tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol",678.7,C42H30O9,"InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40?,41+,42-/m1/s1",C1=CC(=CC=C1[C@@H]2[C@H]3C4=C5[C@H]([C@@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H](C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O,KUTVNHOAKHJJFL-ZFSNIIERSA-N,3,6.8,2,NA,NA,NA,NA,NA,NA,NA,157,NA,NA,NA,NA,NA,NA,NA,1,2
102004668,"[(1R,2R,5E,9Z)-1,5,9-Trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate",348.5,C22H36O3,"InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8+,18-12-/t20-,21-,22?/m1/s1",C/C/1=C\\CC/C(=C\\CC2(CC[C@@](O2)([C@@H](CC1)OC(=O)C)C)C(C)C)/C,HVBACKJYWZTKCA-OVLSTOOUSA-N,3,4.7,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,169,NA,NA,2,3
102004683,"(3As)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one",289.4,C17H23NO3,"InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16?,17-/m0/s1",CN1CC[C@]2(C1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC,DAHIQPJTGIHDGO-DJNXLDHESA-N,3,2,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
102004755,"2-[(13S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14?,22?,24?,30-,31?,33?,34?,41?/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C([C@@H](C(=O)O6)O)C(C(=O)O3)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-FUZMXZLNSA-N,3,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
102004756,"2-[(31S)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid",954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12?,18?,22?,30-,31?,33?,34?,41?/m0/s1",C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C([C@@H](C(=O)O6)O)C(C(=O)O3)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-JGPATRSISA-N,4,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
102004760,CID 102004760,530.6,C30H42O8,"InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,19?,20+,25-,28+,29+,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,BTYTWXWAFWKSTA-LBAZHYSYSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102004769,"Methyl (15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20+,22?/m1/s1",CC[C@H]1C[C@@H]2CC3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-HRAXFBLQSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
102004818,"(6R)-6-[(7S,10S,13R,14R,15S,17R)-7,15-Dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid",516.7,C30H44O7,"InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)/t15-,16?,18-,19+,21?,23+,28+,29-,30+/m1/s1",C[C@H](CC(=O)CC(C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O,DYOKDAQBNHPJFD-ZQEHRSJRSA-N,4,2.2,3,NA,NA,1,NA,1,NA,NA,223,NA,NA,74,NA,74,NA,NA,3,5
102004854,"(1S,2R,3R,4S,5S,6R,7S,8R,10R,13S,16S,17R,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15?,16-,17+,18-,19+,20+,21-,22-,23-,24+/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-NIYPSSDPSA-N,4,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
102004867,Coumaroyl(3-OMe)(-3)Fruf(b2-1b)Glc,518.5,C22H30O14,"InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21+,22+/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O,ZPEADZHVGOCGKH-QIWADDKASA-N,3,-2,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
102004872,"[(1S,3Ar,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17-,18-,20+,22-,23-/m0/s1",CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@H](C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-IUYOBALFSA-N,3,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
102004888,"(1R,2R,5R,7R,8R,10R,13R,16S,17R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13?,15-,16-,17+,18-,19-,20+,21+,22+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2CC([C@H]31)[C@]56[C@H]4CC(=O)[C@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-JAQKJRLSSA-N,4,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
102004922,"(1S,5R,8R,11R,14S,16R)-7-Ethyl-5-methyl-12-methylidene-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecane-11,14-diol",343.5,C22H33NO2,"InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17?,18-,19-,20+,21?,22+/m1/s1",CCN1C[C@@]2(CCC[C@@]34[C@@H]2CC([C@H]31)C56C4[C@H](C(CC5)C(=C)[C@H]6O)O)C,OVXLNQAYPUEDSI-RQRZGUFWSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
102009283,"(2S)-4-[[(2R,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid",442.4,C19H26N2O10,"InChI=1S/C19H26N2O10/c1-29-18-14(16(25)15(24)12(8-22)31-18)21-13(23)7-11(17(26)27)20-19(28)30-9-10-5-3-2-4-6-10/h2-6,11-12,14-16,18,22,24-25H,7-9H2,1H3,(H,20,28)(H,21,23)(H,26,27)/t11-,12+,14+,15+,16+,18+/m0/s1",CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2,VOJNYENZTLYXOJ-GEDSSDLISA-N,1,-1.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
102018719,H-Gly-Asn-Leu-Thr-Glu-Ser-Glu-Asp-OH,863.8,C33H53N9O18,"InChI=1S/C33H53N9O18/c1-13(2)8-17(39-29(55)18(9-21(35)45)36-22(46)11-34)30(56)42-26(14(3)44)32(58)38-16(5-7-24(49)50)28(54)41-20(12-43)31(57)37-15(4-6-23(47)48)27(53)40-19(33(59)60)10-25(51)52/h13-20,26,43-44H,4-12,34H2,1-3H3,(H2,35,45)(H,36,46)(H,37,57)(H,38,58)(H,39,55)(H,40,53)(H,41,54)(H,42,56)(H,47,48)(H,49,50)(H,51,52)(H,59,60)/t14-,15+,16+,17+,18+,19+,20+,26+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CN)O,FPLDTPRCXBKFPF-USHCUSMKSA-N,1,-8.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
102019362,Hypericophenonoside,424.4,C19H20O11,"InChI=1S/C19H20O11/c20-6-13-16(26)17(27)18(28)19(30-13)29-12-2-1-7(21)3-9(12)15(25)14-10(23)4-8(22)5-11(14)24/h1-5,13,16-24,26-28H,6H2/t13-,16-,17+,18-,19-/m1/s1",C1=CC(=C(C=C1O)C(=O)C2=C(C=C(C=C2O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O,CLNBEVGRQDBTGN-LQDZTQBFSA-N,3,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102022749,"Methyl (15R,16R,18R)-16-hydroxy-15-methyl-3-oxo-10,23-bis(propan-2-ylsulfanylmethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate",643.8,C35H37N3O5S2,"InChI=1S/C35H37N3O5S2/c1-17(2)44-15-19-7-9-24-21(11-19)28-29-23(14-36-32(29)39)27-22-12-20(16-45-18(3)4)8-10-25(22)38-31(27)30(28)37(24)26-13-35(41,33(40)42-6)34(38,5)43-26/h7-12,17-18,26,41H,13-16H2,1-6H3,(H,36,39)/t26-,34-,35+/m1/s1",CC(C)SCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@@](O4)(N5C6=C(C=C(C=C6)CSC(C)C)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O,SIHPNVHZKXZMMW-KHPVCELGSA-N,4,5.3,NA,NA,1,3,NA,4,NA,NA,NA,NA,83,248,NA,331,NA,NA,3,8
102023218,"(1S,4As,7R,7aS)-6-(2,3-dihydroxybenzoyl)oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid",512.5,C23H28O13,"InChI=1S/C23H28O13/c1-8-13(34-21(32)9-3-2-4-12(25)16(9)26)5-10-11(20(30)31)7-33-22(15(8)10)36-23-19(29)18(28)17(27)14(6-24)35-23/h2-4,7-8,10,13-15,17-19,22-29H,5-6H2,1H3,(H,30,31)/t8-,10+,13?,14+,15+,17+,18-,19+,22-,23-/m0/s1",C[C@@H]1[C@@H]2[C@H](CC1OC(=O)C3=C(C(=CC=C3)O)O)C(=CO[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)O,CAKNXIQZWKLNKL-IQACLAHXSA-N,1,0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,154,NA,NA,1,2
102032439,"[(1R,5S,10S,13S)-5,10,17,17-Tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h14,16-19H,1,7-11H2,2-6H3/t14-,16?,17?,18?,19-,21-,22-/m0/s1",CC(=O)OC1C[C@]2(C(O2)CC[C@]3(C(O3)C[C@@H]4CC(=O)C(=C)[C@@H]1C4(C)C)C)C,HNPAHGHFONBTLV-SDDACUBASA-N,4,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
102039488,"(2S,6S)-3-Azabicyclo[3.1.0]hexane-2,6-dicarboxylic acid",171.15,C7H9NO4,"InChI=1S/C7H9NO4/c9-6(10)4-2-1-8-5(3(2)4)7(11)12/h2-5,8H,1H2,(H,9,10)(H,11,12)/t2?,3?,4-,5-/m0/s1",C1C2[C@@H](C2[C@H](N1)C(=O)O)C(=O)O,UNNFLFDQCHJXPI-SVIJWXMGSA-N,1,-3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
102045655,Cyrtophyllone B,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-11(21)8-12-9-13-14(22)10-15-19(2,3)6-5-7-20(15,4)16(13)18(24)17(12)23/h9,11,15,21,23-24H,5-8,10H2,1-4H3/t11?,15?,20-/m1/s1",CC(CC1=CC2=C(C(=C1O)O)[C@@]3(CCCC(C3CC2=O)(C)C)C)O,DRMXWQLIZYRIHE-GWUZUGFRSA-N,1,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102051303,"17-(Morpholin-4-ylmethylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one",384.4,C23H20N4O2,"InChI=1S/C23H20N4O2/c28-23-17-5-3-4-15-18(24-14-26-10-12-29-13-11-26)9-8-16(21(15)17)22-25-19-6-1-2-7-20(19)27(22)23/h1-9,24H,10-14H2",C1COCCN1CNC2=C3C=CC=C4C3=C(C=C2)C5=NC6=CC=CC=C6N5C4=O,CWSBXERDIDCALU-UHFFFAOYSA-N,1,3.7,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
102052649,Psiguadial B,474.6,C30H34O5,"InChI=1S/C30H34O5/c1-28(2)13-22-20(28)10-12-30-16-29(22,3)11-9-21(30)23(17-7-5-4-6-8-17)24-26(34)18(14-31)25(33)19(15-32)27(24)35-30/h4-8,14-15,20-23,33-34H,9-13,16H2,1-3H3/t20-,21+,22+,23-,29-,30-/m0/s1",C[C@]12CC[C@@H]3[C@@H](C4=C(C(=C(C(=C4O[C@]3(C1)CC[C@H]5[C@H]2CC5(C)C)C=O)O)C=O)O)C6=CC=CC=C6,VQEQFWRBNNDZOR-NVRRBMGESA-N,3,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
102058013,"(2S,5S,9S,10R,11R,15R,18R)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,15+,16+,18?,19?,20+/m0/s1",CC1(CC[C@H](C23[C@@H]1[C@H]([C@](C45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-PPPHSJDKSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
102058355,Ocotillol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24?,27+,28-,29-,30+/m1/s1",C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)[C@@]5(CCC(O5)C(C)(C)O)C,RQBNSDSKUAGBOI-LUXRWEIQSA-N,3,7.2,4,1,NA,NA,NA,3,NA,NA,300,75,NA,NA,NA,225,NA,NA,3,8
102059826,"(1R,4R,14S,15S)-15-Methyl-3,12-dioxa-6-azahexacyclo[8.4.3.111,14.01,17.02,4.06,17]octadecan-13-one",275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8-,9?,10+,11?,12+,13?,15?,16-/m0/s1",C[C@H]1CC23[C@]14[C@@H]5CC(C2CCCN3C[C@@H]6C4O6)OC5=O,MVITYUVPZPGMRM-IZYKRETOSA-N,2,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
102060449,"(1R,2R,4R,5Z,12R,13R,16Z)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36+/m0/s1",C1CCN2CC[C@H]3C(=C[C@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-ARPZDLDPSA-N,3,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
102064113,5-Nitro-gamma-tocopherol,462.7,C28H48NO4,"InChI=1S/C28H47NO4/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-17-28(7)18-16-24-25(29(31)32)26(30)22(5)23(6)27(24)33-28/h19-21H,8-18H2,1-7H3,(H-,30,31,32)/p+1/t20-,21-,28-/m1/s1",CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C1O)[N+](=O)O)C,PJWJTYOQGLTWNE-UMQWNRPGSA-O,3,10.2,4,2,NA,NA,NA,NA,NA,NA,344,172,NA,NA,NA,NA,NA,NA,2,6
102071505,Baicalein quinone,270.24,C15H10O5,"InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-5,7,11,19H,6H2",C1C(OC2=CC(=O)C(=O)C(=C2C1=O)O)C3=CC=CC=C3,KTSOWTOLOIJAOA-UHFFFAOYSA-N,1,1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
102080689,"2-[[(2S,3R,4S,5S,6S)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-Bis(diaminomethylideneamino)-2-[(2R,3R,4R,5S,6R)-3-(diaminomethylideneamino)-6-[(diaminomethylideneamino)methyl]-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-5-(diaminomethylideneamino)-3,4-dihydroxyoxan-2-yl]methyl]guanidine",866.9,C29H58N18O13,"InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/t5-,6+,7-,8+,9-,10-,11+,12+,13-,14+,15-,16+,17-,18-,19-,20-,21-,22+,23+/m1/s1",C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N=C(N)N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN=C(N)N)O)O)N=C(N)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CN=C(N)N)O)O)N=C(N)N)O)O)N=C(N)N,PKRWVRYPYSMBDP-JJYXDPHDSA-N,1,-13.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
102090414,"(1S,2S,4R,9R,10S,12R,13S)-13-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-2,12-diol",320.5,C20H32O3,"InChI=1S/C20H32O3/c1-17(2)5-4-6-18(3)13(17)9-16(23)20-8-7-19(11-20,12-21)15(22)10-14(18)20/h7-8,13-16,21-23H,4-6,9-12H2,1-3H3/t13-,14+,15-,16+,18-,19-,20-/m1/s1",C[C@@]12CCCC([C@H]1C[C@@H]([C@@]34[C@H]2C[C@H]([C@@](C3)(C=C4)CO)O)O)(C)C,AQCWXXFWDZMZFD-KHUABEEFSA-N,3,4,NA,1,NA,NA,NA,2,NA,NA,NA,93,NA,NA,NA,186,NA,NA,2,3
102090452,"(1R,3R,4R,7R,9R,11R,15S,16S,17R,18S,19Z,21Z,25Z,27Z,29Z,31Z,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28+,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47-/m0/s1",C[C@H]1/C=C\\C=C/CC/C=C\\C=C/C=C\\C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-QHDAMUOASA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
102100095,"N-(3-Chlorophenyl)-3-(2-hydroxypropyl)-1,2,4-thiadiazole-5-amine",269.75,C11H12ClN3OS,"InChI=1S/C11H12ClN3OS/c1-7(16)5-10-14-11(17-15-10)13-9-4-2-3-8(12)6-9/h2-4,6-7,16H,5H2,1H3,(H,13,14,15)",CC(CC1=NSC(=N1)NC2=CC(=CC=C2)Cl)O,HISLNMGCIUVEIT-UHFFFAOYSA-N,1,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102100638,11-O-Isovanilloylbergenin,478.4,C22H22O12,"InChI=1S/C22H22O12/c1-30-12-4-3-8(5-10(12)23)21(28)32-7-13-15(25)17(27)20-19(33-13)14-9(22(29)34-20)6-11(24)18(31-2)16(14)26/h3-6,13,15,17,19-20,23-27H,7H2,1-2H3/t13-,15-,17+,19+,20-/m1/s1",COC1=C(C=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)C4=C(C(=C(C=C4C(=O)O3)O)OC)O)O)O)O,KSAAWQPENHJTRV-YJLWDSPXSA-N,1,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102109553,RhoNox-1,458.5,C28H30N2O4,"InChI=1S/C28H30N2O4/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(32,7-3)8-4)14-16-24(26)28(23)22-12-10-9-11-21(22)27(31)34-28/h9-18H,5-8H2,1-4H3",CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)[N+](CC)(CC)[O-])C5=CC=CC=C5C(=O)O3,JMYLKGAUGIDHNT-UHFFFAOYSA-N,2,5.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
102109593,"N-(1-Adamantyl)-8-methoxy-4-oxo-1-phenyl-1,4-dihydroquinoline-3-carboxamide",428.5,C27H28N2O3,"InChI=1S/C27H28N2O3/c1-32-23-9-5-8-21-24(23)29(20-6-3-2-4-7-20)16-22(25(21)30)26(31)28-27-13-17-10-18(14-27)12-19(11-17)15-27/h2-9,16-19H,10-15H2,1H3,(H,28,31)",COC1=CC=CC2=C1N(C=C(C2=O)C(=O)NC34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6,CACSHNUDKUQXNL-UHFFFAOYSA-N,1,5.4,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
102111138,N-Demethylsauroxine,260.37,C16H24N2O,"InChI=1S/C16H24N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h10-12,17H,2-9H2,1H3,(H,18,19)/t10-,11-,12+,16+/m1/s1",C[C@@H]1C[C@@H]2CC3=C(CCC(=O)N3)[C@]4(C1)[C@H]2CCCN4,SODGYLLKKFRBQO-YMEQNVIZSA-N,1,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102113807,Lactiflorenol,220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15+/m0/s1",CC(C)C1=C[C@H]2[C@@H](CC[C@@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-SOUVJXGZSA-N,3,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
102118043,"(1'R,2'S,3S,5'S,6'S,8'S,11'S)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15-,16+,17-,19-,20-/m0/s1",CN1C[C@]2([C@@H]3C[C@H]4[C@]5([C@H]2[C@H]1[C@H]3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-WWXFQASFSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
102119835,"(3S,3'R,3'As,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one",427.6,C27H41NO3,"InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22?,24+,25-,26+,27-/m0/s1",C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC(=O)C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1,KYELXPJVGNZIGC-OUJFGGGASA-N,3,2.7,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,2,2
102120115,Ac-IETD-fmk,534.5,C22H35FN4O10,"InChI=1S/C22H35FN4O10/c1-5-10(2)18(24-12(4)29)21(36)25-13(6-7-16(31)32)20(35)27-19(11(3)28)22(37)26-14(8-17(33)34)15(30)9-23/h10-11,13-14,18-19,28H,5-9H2,1-4H3,(H,24,29)(H,25,36)(H,26,37)(H,27,35)(H,31,32)(H,33,34)/t10-,11+,13-,14-,18-,19-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)C,QCISSQIULXIYBC-WETBKXLKSA-N,1,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102121483,"1-(4-Aminobutyl)-3-(1H-indol-3-ylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one",436.5,C28H28N4O,"InChI=1S/C28H28N4O/c29-16-8-9-17-32-26-15-7-5-13-23(26)27(20-10-2-1-3-11-20)31-25(28(32)33)18-21-19-30-24-14-6-4-12-22(21)24/h1-7,10-15,19,25,30H,8-9,16-18,29H2",C1=CC=C(C=C1)C2=NC(C(=O)N(C3=CC=CC=C32)CCCCN)CC4=CNC5=CC=CC=C54,HPNMKZLGFSWLTJ-UHFFFAOYSA-N,2,4.5,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
102123565,Peptide C,1516.9,C70H125N21O16,"InChI=1S/C70H125N21O16/c1-11-42(10)56(91-63(101)50(33-40(6)7)84-57(95)44(73)23-15-17-27-71)66(104)80-35-54(94)90-55(41(8)9)67(105)87-49(32-39(4)5)61(99)88-53(37-93)65(103)89-52(36-92)64(102)85-48(31-38(2)3)60(98)86-51(34-43-21-13-12-14-22-43)62(100)82-45(25-19-29-78-69(74)75)58(96)81-46(26-20-30-79-70(76)77)59(97)83-47(68(106)107)24-16-18-28-72/h12-14,21-22,38-42,44-53,55-56,92-93H,11,15-20,23-37,71-73H2,1-10H3,(H,80,104)(H,81,96)(H,82,100)(H,83,97)(H,84,95)(H,85,102)(H,86,98)(H,87,105)(H,88,99)(H,89,103)(H",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N,BMZPCQIYDBSXIB-YOSJJDSPSA-N,3,-3.6,6,1,NA,1,NA,2,NA,NA,401,67,NA,67,NA,134,NA,NA,4,10
102136288,Asp-Ala-Glu-Phe-Arg-His-Asp-Ser,976,C40H57N13O16,"InChI=1S/C40H57N13O16/c1-19(47-33(62)22(41)14-30(57)58)32(61)48-24(9-10-29(55)56)35(64)50-25(12-20-6-3-2-4-7-20)36(65)49-23(8-5-11-45-40(42)43)34(63)51-26(13-21-16-44-18-46-21)37(66)52-27(15-31(59)60)38(67)53-28(17-54)39(68)69/h2-4,6-7,16,18-19,22-28,54H,5,8-15,17,41H2,1H3,(H,44,46)(H,47,62)(H,48,61)(H,49,65)(H,50,64)(H,51,63)(H,52,66)(H,53,67)(H,55,56)(H,57,58)(H,59,60)(H,68,69)(H4,42,43,45)/t19-,22-,23-,24-,25-,26-,27-,28-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)N,VKGXBTMAYYOJEI-TUPPIJDUSA-N,1,-7.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102137048,10-F4t-NeuroP,378.5,C22H34O5,"InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1",CC/C=C\\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@H](C/C=C\\C/C=C\\CCC(=O)O)O)O)O,JXCVDPPSQVTMJG-CQZHOLLOSA-N,3,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
102137056,Amberbin C,382.4,C20H30O7,"InChI=1S/C20H30O7/c1-10-5-6-14-16(10)18-17(11(2)19(24)26-18)15(25-12(3)23)7-20(14,4)27-13(8-21)9-22/h5,11,13-18,21-22H,6-9H2,1-4H3/t11-,14?,15-,16-,17+,18+,20+/m0/s1",C[C@H]1[C@@H]2[C@H](C[C@@](C3CC=C([C@@H]3[C@H]2OC1=O)C)(C)OC(CO)CO)OC(=O)C,PSQHJMXWLIZMSC-IGYQFLNJSA-N,1,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102137058,Amberbin A,308.4,C17H24O5,"InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3/t9-,11?,12-,13-,14+,15+,17+/m0/s1",C[C@H]1[C@@H]2[C@H](C[C@@](C3CC=C([C@@H]3[C@H]2OC1=O)C)(C)O)OC(=O)C,ACKIMLHJQRKFGM-VJKJAEDYSA-N,3,1.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102137059,Amberbin B,470.5,C23H34O10,"InChI=1S/C23H34O10/c1-9-5-6-12-15(9)20-16(10(2)21(29)32-20)13(30-11(3)25)7-23(12,4)33-22-19(28)18(27)17(26)14(8-24)31-22/h5,10,12-20,22,24,26-28H,6-8H2,1-4H3/t10-,12?,13-,14+,15-,16+,17+,18-,19+,20+,22-,23+/m0/s1",C[C@H]1[C@@H]2[C@H](C[C@@](C3CC=C([C@@H]3[C@H]2OC1=O)C)(C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C,LUNDUJHKNKNVKR-OWQDRPBDSA-N,3,-0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102139655,"[(1R)-1-[(7R,9R)-7-(Methoxymethoxy)-11-methyl-5,14-dioxa-11-azatetracyclo[7.5.3.01,9.02,6]heptadeca-2(6),3,16-trien-17-yl]ethyl] naphthalene-1-carboxylate",503.6,C30H33NO6,"InChI=1S/C30H33NO6/c1-20(37-28(32)23-10-6-8-21-7-4-5-9-22(21)23)24-11-13-30-25-12-15-34-27(25)26(35-19-33-3)17-29(24,30)18-31(2)14-16-36-30/h4-12,15,20,26H,13-14,16-19H2,1-3H3/t20-,26-,29+,30?/m1/s1",C[C@H](C1=CCC23[C@@]1(C[C@H](C4=C2C=CO4)OCOC)CN(CCO3)C)OC(=O)C5=CC=CC6=CC=CC=C65,AVIHKEIPFAESNB-MDCKFEOESA-N,2,3.6,1,1,NA,1,NA,2,1,1,65,65,NA,65,NA,131,65,65,6,7
102140462,17-Hydroxycativic acid,322.5,C20H34O3,"InChI=1S/C20H34O3/c1-14(12-18(22)23)6-8-16-15(13-21)7-9-17-19(2,3)10-5-11-20(16,17)4/h7,14,16-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t14-,16-,17-,20+/m0/s1",C[C@@H](CC[C@H]1C(=CC[C@@H]2[C@@]1(CCCC2(C)C)C)CO)CC(=O)O,HSPKTTDVALANJO-JWWIWJDOSA-N,5,4.7,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
102143105,Crassumol E,334.4,C20H30O4,"InChI=1S/C20H30O4/c1-13-5-6-17(21)19(4)9-8-16(24-19)14(2)7-10-20(22)15(3)12-23-18(20)11-13/h11,16-18,21-22H,2-3,5-10,12H2,1,4H3/b13-11+/t16-,17+,18-,19+,20+/m0/s1",C/C/1=C\\[C@H]2[C@@](CCC(=C)[C@@H]3CC[C@@](O3)([C@@H](CC1)O)C)(C(=C)CO2)O,LJAXIDCBOWLLHK-CWVSPZGASA-N,1,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102146808,"16-(Diethylamino)-11-imino-14-oxa-3,10-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15(20),16,18-nonaene-12-carbonitrile",381.4,C23H19N5O,"InChI=1S/C23H19N5O/c1-3-27(4-2)19-11-7-8-14-12-15-21(29-20(14)19)16(13-24)22(25)28-18-10-6-5-9-17(18)26-23(15)28/h5-12,25H,3-4H2,1-2H3",CCN(CC)C1=CC=CC2=C1OC3=C(C(=N)N4C5=CC=CC=C5N=C4C3=C2)C#N,IJHWOXQVHOSWGE-UHFFFAOYSA-N,2,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
102148004,"N-[(3S)-3-Amino-4-[[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[3,5-bis(2H-tetrazol-5-yl)anilino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutyl]-2H-tetrazole-5-carboxamide",814.9,C35H46N18O6,"InChI=1S/C35H46N18O6/c1-17(2)12-25(40-33(57)26(18(3)4)41-31(55)23(36)10-11-37-35(59)30-46-52-53-47-30)32(56)39-24(13-19-8-6-5-7-9-19)27(54)34(58)38-22-15-20(28-42-48-49-43-28)14-21(16-22)29-44-50-51-45-29/h5-9,14-18,23-27,54H,10-13,36H2,1-4H3,(H,37,59)(H,38,58)(H,39,56)(H,40,57)(H,41,55)(H,42,43,48,49)(H,44,45,50,51)(H,46,47,52,53)/t23-,24-,25-,26-,27+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)NC2=CC(=CC(=C2)C3=NNN=N3)C4=NNN=N4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCNC(=O)C5=NNN=N5)N,XWIHFXFIXAMNRC-JSLVBRCRSA-N,1,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102150680,Rubellin,620.6,C31H40O13,"InChI=1S/C31H40O13/c1-13-23(35)31(40-4)25(37)26(42-13)43-19-11-27(2)16(9-18(19)44-31)17(32)10-29(38)22(27)21(34)24(36)28(3)15(7-8-30(28,29)39)14-5-6-20(33)41-12-14/h5-6,9,12-13,15,17-19,21-23,25-26,32,34-35,37-39H,7-8,10-11H2,1-4H3/t13-,15+,17+,18+,19+,21-,22+,23+,25-,26-,27-,28-,29-,30+,31-/m0/s1",C[C@H]1[C@H]([C@]2([C@H]([C@@H](O1)O[C@@H]3C[C@@]4([C@H]5[C@@H](C(=O)[C@@]6([C@H](CC[C@@]6([C@@]5(C[C@H](C4=C[C@H]3O2)O)O)O)C7=COC(=O)C=C7)C)O)C)O)OC)O,ZHRVXLJKFZCJGO-HEFIRDGPSA-N,3,-2.6,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
102150898,"Methyl (1S,12R,14S,18S)-15-ethyl-12-[(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate",618.8,C40H50N4O2,"InChI=1S/C40H50N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h7-12,17,22-24,29-30,32,35-36,39,41-42H,5-6,13-16,18-21H2,1-4H3/t22-,23+,24?,29+,30-,32+,35+,36+,39+/m1/s1",CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@H]6C[C@@H]7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(CC7CC)C)C(=O)OC,VFOGOXRSGPCZGG-ZDZOQSMVSA-N,1,7.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102167817,"L-Aspartamide, 5-oxo-L-prolyl-L-threonyl-L-phenylalanyl-L-glutaminyl-L-tyrosyl-L-seryl-L-arginylglycyl-L-tryptophyl-L-threonyl-",1369.4,C62H84N18O18,"InChI=1S/C62H84N18O18/c1-30(82)50(60(97)75-41(52(65)89)26-47(64)86)80-58(95)44(25-34-27-69-37-12-7-6-11-36(34)37)72-49(88)28-70-53(90)38(13-8-22-68-62(66)67)73-59(96)45(29-81)78-57(94)42(24-33-14-16-35(84)17-15-33)76-54(91)40(18-20-46(63)85)74-56(93)43(23-32-9-4-3-5-10-32)77-61(98)51(31(2)83)79-55(92)39-19-21-48(87)71-39/h3-7,9-12,14-17,27,30-31,38-45,50-51,69,81-84H,8,13,18-26,28-29H2,1-2H3,(H2,63,85)(H2,64,86)(H2,65,89)(H,70,90)(H,71,87)(H,72,88)(H,73,96)(H,74,93)(H,75,97)(H,76,91)(H,77,98)(H,78,94)(H,79,",C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O,UOABGUNWRLWTJU-YPKDOBRCSA-N,3,-6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
102169927,Nuciferoside,478.5,C22H38O11,"InChI=1S/C22H38O11/c1-10-5-4-6-22(2,3)11(10)8-30-20-19(29)17(27)15(25)13(33-20)9-31-21-18(28)16(26)14(24)12(7-23)32-21/h12-21,23-29H,4-9H2,1-3H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1",CC1=C(C(CCC1)(C)C)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,WFJDTYSQBHCNGC-LWZURRPWSA-N,1,-1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102171995,(S)-(Benzhydrylamino)(4-methylphenyl)acetonitrile,312.4,C22H20N2,"InChI=1S/C22H20N2/c1-17-12-14-18(15-13-17)21(16-23)24-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,21-22,24H,1H3/t21-/m1/s1",CC1=CC=C(C=C1)[C@@H](C#N)NC(C2=CC=CC=C2)C3=CC=CC=C3,FADVAXGZUTYZMH-OAQYLSRUSA-N,1,4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
102177318,"(13Z,19Z)-14-Ethyl-1,15,21,23,25,27-hexahydroxy-11-[(Z)-5-hydroxy-4-methylhex-2-en-2-yl]-16,18,20,26,32-pentamethyl-10,33-dioxa-4-azatricyclo[27.3.1.04,8]tritriaconta-13,19-diene-2,3,9-trione",808,C44H73NO12,"InChI=1S/C44H73NO12/c1-10-32-14-16-39(27(5)20-25(3)31(9)46)56-43(54)35-12-11-17-45(35)42(53)41(52)44(55)29(7)13-15-34(57-44)23-38(50)30(8)37(49)22-33(47)21-36(48)26(4)18-24(2)19-28(6)40(32)51/h14,18,20,24-25,28-31,33-40,46-51,55H,10-13,15-17,19,21-23H2,1-9H3/b26-18-,27-20-,32-14-",CC/C/1=C/CC(OC(=O)C2CCCN2C(=O)C(=O)C3(C(CCC(O3)CC(C(C(CC(CC(/C(=C\\C(CC(C1O)C)C)/C)O)O)O)C)O)C)O)/C(=C\\C(C)C(C)O)/C,UNSKIISCJFJWTL-MHVABAKTSA-N,3,4.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
102179822,"(8S,11S,13S,14S,17S)-11-[4-[(Z)-Hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",449.6,C28H35NO4,"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16-/t23-,24-,25-,27-,28+/m0/s1",C[C@]12C[C@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N\\O,GJMNAFGEUJBOCE-UBGYOCRRSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
102181690,"[(2R,4R,8R,9S,13S)-2-Hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate",374.5,C22H30O5,"InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14-,16+,17+,19+,22+/m0/s1",CC(=O)O[C@@H]1CCC([C@@H]2[C@@]1(C(=O)CC[C@H]3C=C([C@@H](C2)O)C(=O)C3=C)C)(C)C,NUUWPMNNBHROPI-MFDZFTEBSA-N,3,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102182137,(Z)-1-[1-(Fluoro-methyl-oxidophosphaniumyl)oxy-3-methoxypropan-2-yl]oxyoctadec-9-ene,436.6,C23H46FO4P,"InChI=1S/C23H46FO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-23(21-26-2)22-28-29(3,24)25/h11-12,23H,4-10,13-22H2,1-3H3/b12-11-",CCCCCCCC/C=C\\CCCCCCCCOC(COC)CO[P+](C)([O-])F,DEONOLSRIXDMGT-QXMHVHEDSA-N,1,7.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
102183195,Centauroside,758.7,C34H46O19,"InChI=1S/C34H46O19/c1-5-15-17(18(29(44)46-3)12-48-31(15)52-33-27(42)25(40)23(38)20(10-36)50-33)8-7-14(9-35)22-16(6-2)32(49-13-19(22)30(45)47-4)53-34-28(43)26(41)24(39)21(11-37)51-34/h5-7,9,12-13,15-17,20-28,31-34,36-43H,1-2,8,10-11H2,3-4H3/b14-7+/t15-,16-,17+,20-,21-,22-,23-,24-,25+,26+,27-,28-,31+,32+,33+,34+/m1/s1",COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C/C=C(\\C=O)/[C@@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,MWLKXILGJPSPKZ-OLZSXIBVSA-N,2,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
102186579,"2-(2-Phenyl-1h-phenanthro-[9,10-d]imidazole-1-yl)-acetic acid",352.4,C23H16N2O2,"InChI=1S/C23H16N2O2/c26-20(27)14-25-22-19-13-7-5-11-17(19)16-10-4-6-12-18(16)21(22)24-23(25)15-8-2-1-3-9-15/h1-13H,14H2,(H,26,27)",C1=CC=C(C=C1)C2=NC3=C(N2CC(=O)O)C4=CC=CC=C4C5=CC=CC=C53,AQQSXKSWTNWXKR-UHFFFAOYSA-N,1,4.4,3,2,NA,NA,NA,3,NA,NA,197,131,NA,NA,NA,197,NA,NA,3,8
102190205,Terpinen-4-ol hydroperoxide,170.25,C10H18O2,"InChI=1S/C10H18O2/c1-8(2)10(12-11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3",CC1=CCC(CC1)(C(C)C)OO,NZBSAEUBBSPQSA-UHFFFAOYSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102194284,2-(Dimethylaminomethyl)quinoline-8-ol,202.25,C12H14N2O,"InChI=1S/C12H14N2O/c1-14(2)8-10-7-6-9-4-3-5-11(15)12(9)13-10/h3-7,15H,8H2,1-2H3",CN(C)CC1=NC2=C(C=CC=C2O)C=C1,VEEBMVNHFKHDHV-UHFFFAOYSA-N,2,1.8,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
102194332,Prunifoleine,291.4,C19H19N2O,"InChI=1S/C19H18N2O/c1-2-12-11-22-18-10-13(12)9-17-19-15(7-8-21(17)18)14-5-3-4-6-16(14)20-19/h2-8,12-13,18H,1,9-11H2/p+1/t12-,13-,18-/m0/s1",C=C[C@H]1CO[C@H]2C[C@@H]1CC3=[N+]2C=CC4=C3NC5=CC=CC=C45,FXVJNOOHZLJPBH-LXIYXOSZSA-O,1,3.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
102201335,Neopanaxadiol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(10-9-14-26(2,3)33)20-11-16-30(8)25(20)21(31)18-23-28(6)15-13-24(32)27(4,5)22(28)12-17-29(23,30)7/h10,20-25,31-33H,9,11-18H2,1-8H3/b19-10+/t20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1",C/C(=C\\CCC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C,CZMPRYZUTNMZPT-XFDQNDEISA-N,3,7.2,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
102203087,Xyloketal,456.7,C30H48O3,"InChI=1S/C30H48O3/c1-24(2)16-20-19-8-9-22-28(7,27(19,6)13-12-26(20,5)17-23(24)31)11-10-21-25(3,4)30(32)15-14-29(21,22)18-33-30/h8,20-23,31-32H,9-18H2,1-7H3/t20-,21-,22-,23+,26-,27+,28+,29+,30-/m0/s1",C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)[C@@H]1CC([C@@H](C2)O)(C)C)C,UQBWPNYUBIBCGZ-GIAMSSOESA-N,1,6.6,1,NA,1,3,NA,2,NA,NA,87,NA,87,260,NA,173,NA,NA,4,7
102210090,H-Ala-Pro-Pro-Leu-Gly-Gln-Ala-OH,652.7,C29H48N8O9,"InChI=1S/C29H48N8O9/c1-15(2)13-19(24(40)32-14-23(39)34-18(9-10-22(31)38)25(41)33-17(4)29(45)46)35-26(42)20-7-5-11-36(20)28(44)21-8-6-12-37(21)27(43)16(3)30/h15-21H,5-14,30H2,1-4H3,(H2,31,38)(H,32,40)(H,33,41)(H,34,39)(H,35,42)(H,45,46)/t16-,17-,18-,19-,20-,21-/m0/s1",C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)O)N,ADZKNWQYSQAJNB-PXQJOHHUSA-N,1,-4.2,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
102212084,Asiaticoside D,943.1,C48H78O18,"InChI=1S/C48H78O18/c1-20-11-14-48(16-15-46(7)23(29(48)21(20)2)9-10-28-45(6)17-24(50)39(59)44(4,5)27(45)12-13-47(28,46)8)43(60)66-42-36(57)33(54)31(52)26(64-42)19-61-40-37(58)34(55)38(25(18-49)63-40)65-41-35(56)32(53)30(51)22(3)62-41/h9,20-22,24-42,49-59H,10-19H2,1-8H3/t20-,21+,22+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,SDRICUDLBWDVDW-QUVRKVDJSA-N,1,0.8,NA,NA,NA,NA,NA,3,1,NA,NA,NA,NA,NA,NA,279,93,NA,2,4
102222710,Glucomoringin,585.6,C21H31NO14S2,"InChI=1S/C21H31NO14S2/c1-9-14(24)16(26)18(28)20(33-9)34-11-5-2-10(3-6-11)4-7-13(22-36-38(30,31)32)37-21-19(29)17(27)15(25)12(8-23)35-21/h2-3,5-6,9,12,14-21,23-29H,4,7-8H2,1H3,(H,30,31,32)/b22-13-/t9-,12-,14-,15-,16+,17+,18-,19-,20+,21+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,QNGOUVCRDQBARH-DRQDTPIDSA-N,1,-1.6,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,81,NA,325,NA,NA,2,5
102224961,2-Chloro-N-octyl-N-(1-pent-4-ynylpiperidin-4-yl)acetamide,355,C20H35ClN2O,"InChI=1S/C20H35ClN2O/c1-3-5-7-8-9-11-15-23(20(24)18-21)19-12-16-22(17-13-19)14-10-6-4-2/h2,19H,3,5-18H2,1H3",CCCCCCCCN(C1CCN(CC1)CCCC#C)C(=O)CCl,VZPHQCLSLIZSIH-UHFFFAOYSA-N,1,5.3,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
102227068,"4-[[2-(3-Amino-6-imino-4,5-disulfoxanthen-9-yl)benzoyl]amino]butanoic acid",575.6,C24H21N3O10S2,"InChI=1S/C24H21N3O10S2/c25-16-9-7-14-19(12-4-1-2-5-13(12)24(30)27-11-3-6-18(28)29)15-8-10-17(26)23(39(34,35)36)21(15)37-20(14)22(16)38(31,32)33/h1-2,4-5,7-10,25H,3,6,11,26H2,(H,27,30)(H,28,29)(H,31,32,33)(H,34,35,36)",C1=CC=C(C(=C1)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O)C(=O)NCCCC(=O)O,HUMMEVXPKKHLDF-UHFFFAOYSA-N,0,0.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
102229879,"[(1S,2S,3R,4S,7R,9S,11R,16S)-4,13-Diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate",811.9,C43H57NO14,"InChI=1S/C43H57NO14/c1-21(2)16-27(44-38(51)58-39(6,7)8)31(47)37(50)55-28-19-43(52)35(56-36(49)25-14-12-11-13-15-25)33-41(18-26(41)17-29-42(33,20-53-29)57-24(5)46)34(48)32(54-23(4)45)30(22(28)3)40(43,9)10/h11-15,21,26-29,31-33,35,47,52H,16-20H2,1-10H3,(H,44,51)/t26-,27+,28+,29-,31-,32?,33+,35+,41-,42+,43-/m1/s1",CC1=C2C(C(=O)[C@]34C[C@H]3C[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(=O)C,PLQMDDPGMRXZEQ-VMEQBCQPSA-N,1,4.1,2,NA,1,NA,NA,NA,NA,NA,155,NA,78,NA,NA,NA,NA,NA,2,3
102230842,Ethyl galbanate,426.5,C26H34O5,"InChI=1S/C26H34O5/c1-6-29-24(27)14-12-22-21(17(2)3)11-7-18(4)26(22,5)16-30-20-10-8-19-9-13-25(28)31-23(19)15-20/h8-10,13,15,18,22H,6-7,11-12,14,16H2,1-5H3/t18-,22-,26-/m0/s1",CCOC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COC2=CC3=C(C=C2)C=CC(=O)O3)C,RWKFHYUFQGFKKA-DOPYIHRPSA-N,1,5.8,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
102234267,Lys-Phe-Gly,350.4,C17H26N4O4,"InChI=1S/C17H26N4O4/c18-9-5-4-8-13(19)16(24)21-14(17(25)20-11-15(22)23)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,18-19H2,(H,20,25)(H,21,24)(H,22,23)/t13-,14-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCN)N,MSSJJDVQTFTLIF-KBPBESRZSA-N,3,-3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
102236994,Adenodimerin A,766.6,C36H30O19,"InChI=1S/C36H30O19/c1-9-25(44)29(48)30(49)35(51-9)53-33-28(47)22-14(39)8-20-23(32(22)52-31(33)10-2-15(40)26(45)16(41)3-10)24-21-13(38)6-12(37)7-19(21)54-36(55-20,34(24)50)11-4-17(42)27(46)18(43)5-11/h2-9,24-25,29-30,34-35,37-46,48-50H,1H3/t9-,24+,25-,29+,30+,34-,35-,36-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC4=C3[C@@H]5[C@@H]([C@](O4)(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O,JYCFXGKYDDPISP-ZYOAASMDSA-N,1,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
102239760,Methyl 12-methoxy-13-(17-methoxy-17-oxovobasan-3alpha-yl)ibogamine-18-carboxylate,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8+/t23-,24+,28+,31-,35+,37+,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C\\C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-KANKAIPDSA-N,4,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
102239814,"Methyl (E)-2-[(2S,12bS)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13+/t14?,17-,20-/m0/s1",CO/C=C(\\[C@H]1C[C@H]2C3=C(CCN2CC1C=C)C4=CC=CC=C4N3)/C(=O)OC,TZUGIFAYWNNSAO-VXQWDRHASA-N,3,3.2,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
102239863,Masonine,299.32,C17H17NO4,"InChI=1S/C17H17NO4/c1-18-5-4-9-2-3-12-15(16(9)18)10-6-13-14(21-8-20-13)7-11(10)17(19)22-12/h2,6-7,12,15-16H,3-5,8H2,1H3/t12-,15-,16-/m1/s1",CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC5=C(C=C4C(=O)O3)OCO5,WSTVHYSEOYCWBB-DAXOMENPSA-N,3,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102240413,Anhydrosafflor yellow B,1044.9,C48H52O26,"InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20?/t22-,23-,24-,27?,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1",C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H](C3C5=C(C(=C(/C=C/C6=CC=C(C=C6)O)O)C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O,NOXZTJVQKYBYAV-SOPRAFLBSA-N,3,-5.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,1,2
102240538,"[(1R,3S,5R,7S,9R,11S,13R,14R,16S,18R,22R,25S,27S,30S,31R,33R,34S,35R,37R,40S,42R,44S,46S,48R)-34-Hydroxy-40-[(2S,3Z)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate",1143.4,C55H82O21S2,"InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12-/t29-,31+,32+,33?,34-,35+,36+,37-,38+,39+,40-,41+,42-,43-,44+,45+,46-,47+,48-,49-,50-,51-,52+,53-,54-,55-/m0/s1",C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@@](O2)(CC[C@@H]4[C@H](O3)C[C@H]5C(O4)C[C@@H]6[C@H](O5)C[C@H]7[C@@H](O6)C[C@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@H]8[C@@H]1O[C@H]9[C@H](C8)O[C@H]1C[C@@H]2[C@@H](CC(=C)[C@H](O2)[C@](C)(/C=C\\C(=C)CC=C)O)O[C@@]1([C@H]9O)C)C,HCYDZFJGUKMTQB-NPXFOJLGSA-N,8,3.4,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
102242605,Maltoside,354.35,C14H26O10,"InChI=1S/C14H26O10/c1-22-14-13(21)9(17)5(7(3-15)24-14)2-6-10(18)12(20)11(19)8(4-16)23-6/h5-21H,2-4H2,1H3/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-/m1/s1",CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)C[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O,DVUBRIJBGLANPZ-LOUZWEESSA-N,1,-3.6,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
102277956,Isocampneoside II,640.6,C29H36O16,"InChI=1S/C29H36O16/c1-12-22(36)24(38)25(39)29(43-12)45-27-23(37)20(11-41-21(35)7-3-13-2-5-15(30)17(32)8-13)44-28(26(27)40)42-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19?,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCC(C3=CC(=C(C=C3)O)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O,CFUBHHJNQFDGOC-PTVWBZBRSA-N,3,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102280715,1-Deoxydihydroceramide,523.9,C34H69NO2,"InChI=1S/C34H69NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33(36)32(3)35-34(37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36H,4-31H2,1-3H3,(H,35,37)/t32-,33-/m1/s1",CCCCCCCCCCCCCCC[C@H]([C@@H](C)NC(=O)CCCCCCCCCCCCCCC)O,XDORUNOFOLESEM-CZNDPXEESA-N,1,14.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
102284669,Quinoneimine,473.5,C23H27N3O8,"InChI=1S/C23H27N3O8/c1-12-18(22(32)26(25(12)2)13-6-4-3-5-7-13)24-15-10-14(8-9-16(15)28)33-23-21(31)20(30)19(29)17(11-27)34-23/h3-10,16-17,19-21,23,27-31H,11H2,1-2H3/t16?,17-,19-,20+,21-,23-/m1/s1",CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=C3C=C(C=CC3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,YZWKCAPMKIDCIB-ULDRFZLVSA-N,1,0.2,1,NA,1,1,NA,2,1,NA,69,NA,69,69,NA,137,69,NA,5,6
102295776,"Phosphatidylinositol-3,4-bisphosphate",477.19,C9H22NO15P3,"InChI=1S/C9H22NO15P3/c10-2-1-3-22-28(20,21)25-8-6(13)4(11)5(12)7(23-26(14,15)16)9(8)24-27(17,18)19/h4-9,11-13H,1-3,10H2,(H,20,21)(H2,14,15,16)(H2,17,18,19)/t4-,5-,6+,7+,8+,9-/m1/s1",C(CN)COP(=O)(O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)O)O)O,RQEFSRAQUQNZAP-PZJMJUOOSA-N,1,-9.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,238,NA,NA,1,3
102296101,Pro-Phe-Phe,409.5,C23H27N3O4,"InChI=1S/C23H27N3O4/c27-21(18-12-7-13-24-18)25-19(14-16-8-3-1-4-9-16)22(28)26-20(23(29)30)15-17-10-5-2-6-11-17/h1-6,8-11,18-20,24H,7,12-15H2,(H,25,27)(H,26,28)(H,29,30)/t18-,19-,20-/m0/s1",C1C[C@H](NC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O,BUEIYHBJHCDAMI-UFYCRDLUSA-N,3,-0.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
102312389,"3-[2-[4,5-Bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]propanenitrile",536,C22H33NS7,"InChI=1S/C22H33NS7/c1-4-6-8-10-15-25-19-20(26-16-11-9-7-5-2)30-22(29-19)21-27-17(13-12-14-23)18(24-3)28-21/h4-13,15-16H2,1-3H3",CCCCCCSC1=C(SC(=C2SC(=C(S2)SC)CCC#N)S1)SCCCCCC,QPEGAWQMGXSOKS-UHFFFAOYSA-N,1,9.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,56,NA,NA,NA,NA,1,1
102316584,Bulbocodin D,456.5,C29H28O5,"InChI=1S/C29H28O5/c1-34-28-18-22(10-5-19-3-2-4-25(32)15-19)26(16-20-6-11-23(30)12-7-20)29(33)27(28)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3",COC1=C(C(=C(C(=C1)CCC2=CC(=CC=C2)O)CC3=CC=C(C=C3)O)O)CC4=CC=C(C=C4)O,SMIOMOUCRHKNNB-UHFFFAOYSA-N,3,6.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
102316689,"(1S,2R,3R,4S,5S,6R,7S,8R,9R,10R,13S,16S,17R,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15-,16-,17+,18-,19+,20+,21-,22-,23-,24+/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-LNNHRGTRSA-N,4,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
102330425,"2,7-Dihydrodichlorofluorescein",405.2,C20H14Cl2O5,"InChI=1S/C20H14Cl2O5/c21-13-5-11-17(7-15(13)23)26-18-8-16(24)14(22)6-12(18)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,13-16,23-24H",C1=CC=C2C(=C1)C(=O)OC23C4=CC(C(C=C4OC5=CC(C(C=C35)Cl)O)O)Cl,FOBLCOQOTBNNDO-UHFFFAOYSA-N,1,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
102336202,Xanthoceraside,1141.3,C57H88O23,"InChI=1S/C57H88O23/c1-12-24(3)47(71)79-44-45(80-48(72)25(4)13-2)57(23-60)27(20-52(44,5)6)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(67)43(57)68)75-51-41(78-50-37(65)35(63)33(61)28(21-58)73-50)39(38(66)40(77-51)46(69)70)76-49-36(64)34(62)29(22-59)74-49/h12-14,27-45,49-51,58-68H,15-23H2,1-11H3,(H,69,70)/b24-12+,25-13+/t27-,28+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44-,45-,49-,50-,51+,54-,55+,56-,57-/m0/s1",C/C=C(\\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C/C)/C,IKGKAFZGBWHFKI-OYSMQVIQSA-N,4,3.3,12,1,NA,NA,NA,1,NA,NA,978,82,NA,NA,NA,82,NA,NA,3,14
102340315,"(Z)-1-[2,4-Dihydroxy-6-methoxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one",438.5,C26H30O6,"InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9-",CC(=CCC(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C\\C2=C(C=C(C=C2)O)O)O)C(=C)C)C,PIAPWPAWQGDOMN-LUAWRHEFSA-N,3,6.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
102343504,"4-[(E)-2-[2,2-Difluoro-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4H-1,3-dioxin-4-yl]ethenyl]-2-methoxyphenol",418.4,C22H20F2O6,"InChI=1S/C22H20F2O6/c1-27-20-11-14(5-9-18(20)25)3-7-16-13-17(30-22(23,24)29-16)8-4-15-6-10-19(26)21(12-15)28-2/h3-13,16,25-26H,1-2H3/b7-3+,8-4+",COC1=C(C=CC(=C1)/C=C/C2C=C(OC(O2)(F)F)/C=C/C3=CC(=C(C=C3)O)OC)O,HUTSXCGWYBHHHM-FCXRPNKRSA-N,1,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
102343720,H-Sta-Glu-Val-Asn-Val-Ala-Glu-Phe-NH2,963.1,C44H70N10O14,"InChI=1S/C44H70N10O14/c1-21(2)17-26(45)31(55)20-33(57)49-27(13-15-34(58)59)41(65)53-37(23(5)6)44(68)52-30(19-32(46)56)42(66)54-36(22(3)4)43(67)48-24(7)39(63)50-28(14-16-35(60)61)40(64)51-29(38(47)62)18-25-11-9-8-10-12-25/h8-12,21-24,26-31,36-37,55H,13-20,45H2,1-7H3,(H2,46,56)(H2,47,62)(H,48,67)(H,49,57)(H,50,63)(H,51,64)(H,52,68)(H,53,65)(H,54,66)(H,58,59)(H,60,61)/t24-,26-,27-,28-,29-,30-,31-,36-,37-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H]([C@H](CC(C)C)N)O,DSPILWUIBNGXPK-TVZWHCCBSA-N,1,-3.8,2,NA,NA,NA,NA,2,NA,NA,186,NA,NA,NA,NA,186,NA,NA,2,4
102349517,Bis(7)tacrine,394.5,C26H26N4,"InChI=1S/C26H26N4/c27-25-17-5-1-3-7-21(17)29-23-11-9-15(13-19(23)25)16-10-12-24-20(14-16)26(28)18-6-2-4-8-22(18)30-24/h9-14H,1-8H2,(H2,27,29)(H2,28,30)",C1CCC2=NC3=C(C=C(C=C3)C4=CC5=C(C=C4)N=C6CCCCC6=C5N)C(=C2C1)N,SMDUKPAUMVXQSO-UHFFFAOYSA-N,1,5.2,3,1,NA,NA,NA,2,NA,NA,279,93,NA,NA,NA,186,NA,NA,3,6
102351494,Bis-MEP,566.8,C34H46N8,"InChI=1S/C34H46N8/c1-39(25-31-11-5-7-19-35-31)21-23-41(3)27-33-15-9-13-29(37-33)17-18-30-14-10-16-34(38-30)28-42(4)24-22-40(2)26-32-12-6-8-20-36-32/h5-16,19-20H,17-18,21-28H2,1-4H3",CN(CCN(C)CC1=CC=CC(=N1)CCC2=NC(=CC=C2)CN(C)CCN(C)CC3=CC=CC=N3)CC4=CC=CC=N4,YGDGONYPNFXPIH-UHFFFAOYSA-N,1,2.8,3,1,NA,NA,NA,1,NA,NA,279,93,NA,NA,NA,93,NA,NA,3,5
102363113,Acanthocyclamine A,384.6,C26H44N2,"InChI=1S/C26H44N2/c1-3-7-11-16-27-18-15-26-24(21-27)14-10-6-2-4-8-12-17-28-20-23(13-9-5-1)19-25(26)22-28/h1-2,5-6,23-26H,3-4,7-22H2/b5-1-,6-2-/t23-,24+,25+,26-/m1/s1",C1CCN2CC[C@@H]3[C@H](C2)CC/C=C\\CCCCN4C[C@H](CC/C=C\\C1)C[C@H]3C4,GFLTUIGOCRWHIH-PPFJUTLXSA-N,1,6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
102398184,Leptolide,358.4,C20H22O6,"InChI=1S/C20H22O6/c1-10(2)11-4-5-20-17(26-20)15(24-18(20)22)8-19(3)16(25-19)14-7-12(9-21)13(6-11)23-14/h7,9,11,15-17H,1,4-6,8H2,2-3H3/t11-,15+,16+,17+,19-,20+/m1/s1",CC(=C)[C@@H]1CC[C@@]23[C@@H](O2)[C@H](C[C@@]4([C@@H](O4)C5=CC(=C(C1)O5)C=O)C)OC3=O,VNDMYEXLVMONQH-DYIJJTRRSA-N,3,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
102403271,Deoxytrillenoside,973.1,C47H72O21,"InChI=1S/C47H72O21/c1-18-13-62-47(39(56)31(18)51)19(2)30-24-7-8-26-23(25(24)12-29(30)68-47)6-5-21-11-22(9-10-45(21,26)4)64-43-38(36(28(50)15-60-43)65-41-34(54)33(53)27(49)14-59-41)67-42-35(55)37(32(52)20(3)63-42)66-44-40(57)46(58,16-48)17-61-44/h5,18-20,22-23,26-44,48-58H,6-17H2,1-4H3/t18-,19-,20-,22-,23-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37+,38+,39-,40-,41-,42-,43-,44-,45-,46+,47-/m0/s1",C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)CC4=C3CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)C)C)[C@H]([C@@H]1O)O,PQDMEOZQLCZMOM-PMCXVWKSSA-N,1,-3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
102424959,"(6S)-2-(3,5-Dihydroxyphenyl)-7,7-dimethyl-5,6-dihydro-7H-furo[3,2-g][1]benzopyran-6-ol",326.3,C19H18O5,"InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m0/s1",CC1([C@H](CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C,QFUCSEIKNTUPPA-SFHVURJKSA-N,3,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
102439184,Nocistatin,1927.1,C82H135N21O32,"InChI=1S/C82H135N21O32/c1-10-41(8)67(80(132)97-48(21-29-62(114)115)71(123)94-45(16-24-55(84)105)69(121)92-43(14-11-12-32-83)68(120)93-46(17-25-56(85)106)72(124)100-53(35-39(4)5)76(128)99-51(82(134)135)18-26-57(86)107)102-73(125)44(19-27-60(110)111)90-58(108)37-89-79(131)66(40(6)7)101-74(126)49(22-30-63(116)117)95-70(122)47(20-28-61(112)113)96-75(127)52(34-38(2)3)91-59(109)36-88-77(129)54-15-13-33-103(54)81(133)50(23-31-64(118)119)98-78(130)65(87)42(9)104/h38-54,65-67,104H,10-37,83,87H2,1-9H3,(H2,84,105)(H2,",CC[C@H](C)[C@@H](C(=N[C@@H](CCC(=O)O)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CCCCN)C(=N[C@@H](CCC(=N)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCC(=N)O)C(=O)O)O)O)O)O)O)O)N=C([C@H](CCC(=O)O)N=C(CN=C([C@H](C(C)C)N=C([C@H](CCC(=O)O)N=C([C@H](CCC(=O)O)N=C([C@H](CC(C)C)N=C(CN=C([C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N=C([C@H]([C@@H](C)O)N)O)O)O)O)O)O)O)O)O,GUPWDFZVRDNEEX-GFTPUIGSSA-N,4,-1.6,NA,1,NA,NA,NA,1,1,NA,NA,73,NA,NA,NA,73,73,NA,3,3
102448328,Chalcantrione,318.23,C15H10O8,"InChI=1S/C15H10O8/c16-7-4-10(19)12(11(20)5-7)14(22)15(23)13(21)6-1-2-8(17)9(18)3-6/h1-5,16-20H",C1=CC(=C(C=C1C(=O)C(=O)C(=O)C2=C(C=C(C=C2O)O)O)O)O,NVDMLASXEADZAZ-UHFFFAOYSA-N,1,1.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
102451147,17-F2t-Dihomo-IsoP,382.5,C22H38O5,"InChI=1S/C22H38O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18-,19+,20-,21+/m0/s1",CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCCCC(=O)O)O)O)O,ZCTAOAWRUXSOQF-HZVKQALWSA-N,3,3.8,2,1,NA,NA,NA,2,NA,NA,182,91,NA,NA,NA,182,NA,NA,3,5
102472670,"N-Tert-butyl-1-diethylphosphanyl-2,2-dimethyl-N-oxidopropan-1-amine",246.35,C13H29NOP,"InChI=1S/C13H29NOP/c1-9-16(10-2)11(12(3,4)5)14(15)13(6,7)8/h11H,9-10H2,1-8H3/q-1",CCP(CC)C(C(C)(C)C)N(C(C)(C)C)[O-],UVUUXVDPCQOBKX-UHFFFAOYSA-N,0,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
102477066,(Z)-Tert-butyl-hydroxy-[(2-sulfophenyl)methylidene]azanium,258.32,C11H16NO4S,"InChI=1S/C11H15NO4S/c1-11(2,3)12(13)8-9-6-4-5-7-10(9)17(14,15)16/h4-8H,1-3H3,(H-,13,14,15,16)/p+1/b12-8-",CC(C)(C)/[N+](=C/C1=CC=CC=C1S(=O)(=O)O)/O,UAWWJJILGAPNFB-WQLSENKSSA-O,0,1.2,NA,NA,1,2,NA,7,2,NA,NA,NA,78,157,NA,549,157,NA,4,12
102483579,Gracilin H,420.5,C22H28O8,"InChI=1S/C22H28O8/c1-11(23)26-17-16-15-14(8-7-13-6-5-9-22(3,4)10-13)18(25)28-19(15)29-20(16)30-21(17)27-12(2)24/h8,10,15-17,19-21H,5-7,9H2,1-4H3/b14-8-/t15-,16-,17-,19+,20+,21-/m0/s1",CC(=O)O[C@H]1[C@@H]2[C@H]\\3[C@@H](O[C@@H]2O[C@@H]1OC(=O)C)OC(=O)/C3=C\\CC4=CC(CCC4)(C)C,AGYACPJFQUCCJJ-OSMSLIPZSA-N,1,3.1,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
102493101,Tyr-Leu-Gly,351.4,C17H25N3O5,"InChI=1S/C17H25N3O5/c1-10(2)7-14(17(25)19-9-15(22)23)20-16(24)13(18)8-11-3-5-12(21)6-4-11/h3-6,10,13-14,21H,7-9,18H2,1-2H3,(H,19,25)(H,20,24)(H,22,23)/t13-,14-/m0/s1",CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)N,DWAMXBFJNZIHMC-KBPBESRZSA-N,3,-2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
102500656,Callyspongisine A,420.24,C12H14BrN5O5S,"InChI=1S/C12H14BrN5O5S/c13-7-5-6-8(17-7)9(19)15-2-1-12(6)10(18-11(14)23-12)16-3-4-24(20,21)22/h5,17H,1-4H2,(H,15,19)(H2,14,16,18)(H,20,21,22)",C1CNC(=O)C2=C(C13C(=NCCS(=O)(=O)O)N=C(O3)N)C=C(N2)Br,BIJPXRRECFADMW-UHFFFAOYSA-N,1,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
102501212,"1-(6,7-Dihydroxy-1,2,3,4-tetrahydroisoquinoline-1-yl)ethanone",207.23,C11H13NO3,"InChI=1S/C11H13NO3/c1-6(13)11-8-5-10(15)9(14)4-7(8)2-3-12-11/h4-5,11-12,14-15H,2-3H2,1H3",CC(=O)C1C2=CC(=C(C=C2CCN1)O)O,IBXBOANFOKOSLK-UHFFFAOYSA-N,3,0.6,NA,NA,NA,3,NA,1,1,NA,NA,NA,NA,279,NA,93,93,NA,3,5
102501334,Pulichalconoid C,320.29,C16H16O7,"InChI=1S/C16H16O7/c1-23-12-7-10(18)6-11(19)13(12)15(21)16(22)14(20)8-2-4-9(17)5-3-8/h2-7,14,16-20,22H,1H3/t14-,16+/m1/s1",COC1=CC(=CC(=C1C(=O)[C@H]([C@@H](C2=CC=C(C=C2)O)O)O)O)O,HKGBKUNKZHUFOT-ZBFHGGJFSA-N,1,1.3,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
102501335,Pulichalconoid B,336.29,C16H16O8,"InChI=1S/C16H16O8/c1-24-12-6-8(17)5-11(20)13(12)15(22)16(23)14(21)7-2-3-9(18)10(19)4-7/h2-6,14,16-21,23H,1H3/t14-,16+/m1/s1",COC1=CC(=CC(=C1C(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)O)O)O,PWZYYCLVFFWJDN-ZBFHGGJFSA-N,1,0.9,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
102505119,"(1S,3R,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18+,19-,20+/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-ZTWLWTJDSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
102508148,"(1S,9S,10S,12R)-4,9-Dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-5-one",228.29,C15H16O2,"InChI=1S/C15H16O2/c1-7-9-4-12(9)15(3)6-13-10(5-11(7)15)8(2)14(16)17-13/h6,9,11-12H,1,4-5H2,2-3H3/t9-,11-,12-,15+/m0/s1",CC1=C2C[C@H]3C(=C)[C@@H]4C[C@@H]4[C@@]3(C=C2OC1=O)C,OVEQSZKTJIUNHZ-AVNXNWIJSA-N,1,2.3,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
102514950,"[(2R,4S,10R,11S)-11-Acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16?,17?,18+,19?/m0/s1",CC1=CC2[C@](C[C@@H]1O)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-MPNYEMCZSA-N,4,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
102515211,"(1S,2R,3S,10R,11S)-3,10,11-Trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one",312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7?,9-,10-,11-,12?,13-,14-,15?/m1/s1",CC1=CC2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H](C(C34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-IVXSKODCSA-N,10,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
102515299,"(2R,4R,5S,7S,12S,16S)-15-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one",480.7,C28H48O6,"InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17?,18?,19+,20?,21-,22+,23-,24-,25-,27-,28-/m1/s1",C[C@@H](C1CC[C@@H]2[C@@]1(CCC3C2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O,IXVMHGVQKLDRKH-FUFWTINHSA-N,5,4.8,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,72,NA,72,72,NA,3,3
102516351,2-[(E)-2-(Dimethylamino)ethenyl]-1-(4-methylphenyl)-3-nitro-7-propan-2-ylindol-6-ol,379.5,C22H25N3O3,"InChI=1S/C22H25N3O3/c1-14(2)20-19(26)11-10-17-21(25(27)28)18(12-13-23(4)5)24(22(17)20)16-8-6-15(3)7-9-16/h6-14,26H,1-5H3/b13-12+",CC1=CC=C(C=C1)N2C(=C(C3=C2C(=C(C=C3)O)C(C)C)[N+](=O)[O-])/C=C/N(C)C,YCGSLMJVSYWCRQ-OUKQBFOZSA-N,2,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
102518383,"(3Z,3Ar,8bS)-3-[[(2S)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,8b-dihydro-3aH-indeno[1,2-b]furan-2-one",298.29,C17H14O5,"InChI=1S/C17H14O5/c1-9-6-14(21-16(9)18)20-8-13-12-7-10-4-2-3-5-11(10)15(12)22-17(13)19/h2-6,8,12,14-15H,7H2,1H3/b13-8-/t12-,14+,15-/m1/s1",CC1=C[C@H](OC1=O)O/C=C\\2/[C@H]3CC4=CC=CC=C4[C@H]3OC2=O,XHSDUVBUZOUAOQ-WSTIHDONSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
102524280,"2-[(1S,4S,4As,8R,8aR)-8,8a-dihydroxy-4,7-dimethyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid",266.33,C15H22O4,"InChI=1S/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11-,12-,13+,15+/m0/s1",C[C@H]1CC[C@H]([C@@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O,PVBSTLWHHZPUSK-DGFDXLHMSA-N,3,1.3,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
102565450,"(Z)-N-[(E,3R)-1,3-Dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide",648.1,C42H81NO3,"InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40?,41-/m1/s1",CCCCCCCCCCCCC/C=C/[C@H](C(CO)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O,VJSBNBBOSZJDKB-UZMJQMQNSA-N,1,16.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
102571636,Laserine,390.4,C21H26O7,"InChI=1S/C21H26O7/c1-7-12(3)20(22)27-14(5)18(28-21(23)13(4)8-2)15-9-16(24-6)19-17(10-15)25-11-26-19/h7-10,14,18H,11H2,1-6H3/b12-7-,13-8-",C/C=C(/C)\\C(=O)OC(C)C(C1=CC2=C(C(=C1)OC)OCO2)OC(=O)/C(=C\\C)/C,YIFLQBNCXIFWEL-AJDRMPRJSA-N,3,4.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
102572331,"(1R,9S,12S,13R,14S,17S,18Z,21S,23S,24R,25S,27R)-12-[(E)-1-[(1S,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28+,29+,30-,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@H]1/C=C(\\C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)/C,KASDHRXLYQOAKZ-WFELOUSSSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
102582077,Eumelanins,544.6,C23H20N4O8S2,"InChI=1S/C23H20N4O8S2/c24-10(21(30)31)1-8-3-12(28)17-14(5-8)36-16(7-26-17)20-19(23(34)35)27-18-13(29)4-9(6-15(18)37-20)2-11(25)22(32)33/h3-7,10-11,27,29H,1-2,24-25H2,(H,30,31)(H,32,33)(H,34,35)",C1=C(C=C2C(=C1O)NC(=C(S2)C3=CN=C4C(=CC(=CC4=O)CC(C(=O)O)N)S3)C(=O)O)CC(C(=O)O)N,SBZBDWBZQAABFX-UHFFFAOYSA-N,5,-4.9,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
102585854,Pacap(28-38),1403.7,C61H110N24O14,"InChI=1S/C61H110N24O14/c1-34(2)49(59(99)82-40(16-6-10-28-65)53(93)84-45(32-47(68)88)58(98)77-37(50(69)90)13-3-7-25-62)85-56(96)42(18-12-30-75-61(72)73)79-55(95)43(23-24-46(67)87)81-52(92)39(15-5-9-27-64)80-57(97)44(31-35-19-21-36(86)22-20-35)83-54(94)41(17-11-29-74-60(70)71)78-51(91)38(14-4-8-26-63)76-48(89)33-66/h19-22,34,37-45,49,86H,3-18,23-33,62-66H2,1-2H3,(H2,67,87)(H2,68,88)(H2,69,90)(H,76,89)(H,77,98)(H,78,91)(H,79,95)(H,80,97)(H,81,92)(H,82,99)(H,83,94)(H,84,93)(H,85,96)(H4,70,71,74)(H4,72,73,75)/t3",CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CN,LQPUDWRXDGMDFV-ZUSDHBTASA-N,1,-8.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,89,NA,177,NA,NA,2,3
102586245,"3,3-Bis[2,2-bis(1-ethyl-2-methylindol-3-yl)ethenyl]-2-benzofuran-1-one",815.1,C56H54N4O2,"InChI=1S/C56H54N4O2/c1-9-57-35(5)51(40-24-14-19-29-47(40)57)44(52-36(6)58(10-2)48-30-20-15-25-41(48)52)33-56(46-28-18-13-23-39(46)55(61)62-56)34-45(53-37(7)59(11-3)49-31-21-16-26-42(49)53)54-38(8)60(12-4)50-32-22-17-27-43(50)54/h13-34H,9-12H2,1-8H3",CCN1C(=C(C2=CC=CC=C21)C(=CC3(C4=CC=CC=C4C(=O)O3)C=C(C5=C(N(C6=CC=CC=C65)CC)C)C7=C(N(C8=CC=CC=C87)CC)C)C9=C(N(C1=CC=CC=C19)CC)C)C,ONMDJJLXSDQCAA-UHFFFAOYSA-N,1,12.7,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,NA,NA,NA,1,1
102590633,"Methyl (3R,3'S,8'S,10'R)-2-oxospiro[1H-indole-3,12'-5,11-dioxa-1-azatricyclo[8.4.0.03,8]tetradec-6-ene]-7'-carboxylate",370.4,C20H22N2O5,"InChI=1S/C20H22N2O5/c1-25-18(23)14-11-26-10-12-9-22-7-6-20(27-17(22)8-13(12)14)15-4-2-3-5-16(15)21-19(20)24/h2-5,11-13,17H,6-10H2,1H3,(H,21,24)/t12-,13-,17+,20+/m0/s1",COC(=O)C1=COC[C@H]2[C@@H]1C[C@@H]3N(C2)CC[C@@]4(O3)C5=CC=CC=C5NC4=O,DMYUDIKFGHQCOS-WSHOKQDMSA-N,1,1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
102594130,C176H277N57O55S7,4296,C176H277N57O55S7,InChI=1S/C176H277N57O55S7/c1-81(2)58-106-149(263)213-110(62-91-67-191-80-197-91)152(266)215-112(64-127(183)246)156(270)231-135(85(8)240)170(284)219-114(69-234)157(271)200-95(36-25-54-192-174(185)186)138(252)196-68-130(249)199-96(32-17-21-50-177)139(253)222-120-75-291-295-79-124(226-159(273)116(71-236)218-167(281)132(82(3)4)228-155(269)113(65-128(184)247)216-169(283)134(84(7)239)230-154(268)108(59-88-28-13-12-14-29-88)210-145(259)102-44-47-129(248)198-102)166(280)232-137(87(10)242)172(286)233-136(86(9)241)17,CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CCC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)CO)C(C)C)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)NC(CO)C(=O)O)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCSC)CC(=O)N)CCCCN)CCCCN)CCC(=O)O)CCCCN)CO)C(C)O)C(C)O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC7=CC=CC=C7)NC(=O)C8CCC(=O)N8)CCCCN)CCCNC(=N)N),CNVQLPPZGABUCM-UHFFFAOYSA-N,5,-21,7,2,NA,NA,NA,5,NA,NA,404,116,NA,NA,NA,289,NA,NA,3,14
102594489,"(1S,3R,6R,8S,10R,11R,12R,13R)-8-Tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione",406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18?,19-,20+/m0/s1",CC1=C2[C@H]([C@@H]([C@@]34[C@]25C(=O)O[C@@H]3C[C@H](C46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-SURJIONSSA-N,3,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
102599955,Kinetin triphosphate,587.27,C15H20N5O14P3,"InChI=1S/C15H20N5O14P3/c21-11-9(5-31-36(26,27)34-37(28,29)33-35(23,24)25)32-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-30-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1",C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,HZKYQOLEFZGDBE-SDBHATRESA-N,1,-4.5,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,191,NA,96,NA,NA,2,3
102601182,"(2R,5R)-2,5-Dihydroxy-6-(hydroxymethyl)oxan-3-one",162.14,C6H10O5,"InChI=1S/C6H10O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3,5-8,10H,1-2H2/t3-,5?,6-/m1/s1",C1[C@H](C(O[C@H](C1=O)O)CO)O,UHPMJDGOAZMIID-VWKADWDDSA-N,3,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
102601546,Globoside,1353.8,C69H128N2O23,"InChI=1S/C69H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-53(78)71-47(48(77)39-37-35-33-31-29-27-17-15-13-11-9-7-5-2)45-87-67-60(84)58(82)63(51(43-74)90-67)92-68-61(85)59(83)64(52(44-75)91-68)93-69-62(86)65(56(80)50(42-73)89-69)94-66-54(70-46(3)76)57(81)55(79)49(41-72)88-66/h37,39,47-52,54-69,72-75,77,79-86H,4-36,38,40-45H2,1-3H3,(H,70,76)(H,71,78)/b39-37+/t47?,48-,49-,50-,51-,52-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69-/m1/s1",CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,BIDGDAHARPMCIU-CEBHBINMSA-N,1,10.3,1,NA,NA,NA,NA,1,NA,NA,66,NA,NA,NA,NA,66,NA,NA,2,2
102601612,H-His-Cys-Leu-Gly-Lys-Trp-Leu-Gly-His-Pro-Asp-Lys-Phe-OH,1537.8,C72H104N20O16S,"InChI=1S/C72H104N20O16S/c1-40(2)25-51(63(98)80-36-60(94)84-55(30-45-34-77-39-82-45)71(106)92-24-14-21-58(92)70(105)89-54(31-61(95)96)68(103)85-50(20-11-13-23-74)66(101)90-56(72(107)108)27-42-15-6-5-7-16-42)86-67(102)53(28-43-32-78-48-18-9-8-17-46(43)48)88-65(100)49(19-10-12-22-73)83-59(93)35-79-64(99)52(26-41(3)4)87-69(104)57(37-109)91-62(97)47(75)29-44-33-76-38-81-44/h5-9,15-18,32-34,38-41,47,49-58,78,109H,10-14,19-31,35-37,73-75H2,1-4H3,(H,76,81)(H,77,82)(H,79,99)(H,80,98)(H,83,93)(H,84,94)(H,85,103)(H,86",CC(C)C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC6=CN=CN6)N,VTBYVGRYDXYLHZ-UVIWMAFZSA-N,3,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
104965177,"(2S,3R)-2-(2-Aminopropanoylamino)-3-hydroxybutanoic acid",190.2,C7H14N2O4,"InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3?,4-,5+/m1/s1",C[C@H]([C@@H](C(=O)O)NC(=O)C(C)N)O,BUQICHWNXBIBOG-KSFOROOFSA-N,1,-3.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
110062428,NSC289491|BRN0077366|Chaetomin,710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28?,29+,30?,31?/m1/s1",CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)N6C=C(C7=CC=CC=C76)CC89C(=O)N(C(C(=O)N8C)(SS9)CO)C,ZRZWBWPDBOVIGQ-MRZRTKOQSA-N,4,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
110748088,Schembl21903131,282.3,C15H14N4O2,"InChI=1S/C15H14N4O2/c1-18-12-8-7-10(16)9-13(12)19(15(18)21)14(20)17-11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H,17,20)",CN1C2=C(C=C(C=C2)N)N(C1=O)C(=O)NC3=CC=CC=C3,XDVYJVGVDALMBC-UHFFFAOYSA-N,2,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
112499966,"(4-((5-Chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone",416.9,C19H21ClN6O3,"InChI=1S/C19H21ClN6O3/c1-21-16-15-12(20)10-22-17(15)25-19(24-16)23-13-4-3-11(9-14(13)28-2)18(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24,25)",CNC1=NC(=NC2=C1C(=CN2)Cl)NC3=C(C=C(C=C3)C(=O)N4CCOCC4)OC,HUEKBQXFNHWTQQ-UHFFFAOYSA-N,6,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
117072346,CC(=O)Nccccccn1C=CC(=O)C(O)=C1C,266.34,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-11-14(19)13(18)7-10-16(11)9-6-4-3-5-8-15-12(2)17/h7,10,19H,3-6,8-9H2,1-2H3,(H,15,17)",CC1=C(C(=O)C=CN1CCCCCCNC(=O)C)O,AUVGDBMRJYKPEA-UHFFFAOYSA-N,4,1.2,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
117072591,Ac-Lys(Me)-Leu-Gly(tBu)-Phe-Phe-NH2,721.9,C39H59N7O6,"InChI=1S/C39H59N7O6/c1-25(2)22-31(44-35(49)29(42-26(3)47)20-14-15-21-41-7)37(51)46-33(39(4,5)6)38(52)45-32(24-28-18-12-9-13-19-28)36(50)43-30(34(40)48)23-27-16-10-8-11-17-27/h8-13,16-19,25,29-33,41H,14-15,20-24H2,1-7H3,(H2,40,48)(H,42,47)(H,43,50)(H,44,49)(H,45,52)(H,46,51)/t29-,30-,31-,32-,33+/m0/s1",CC(C)C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)C(C)(C)C)NC(=O)[C@H](CCCCNC)NC(=O)C,GWKZRUKPMGSPQP-PMUGGPHNSA-N,0,4.1,2,NA,1,NA,NA,1,NA,NA,191,NA,96,NA,NA,96,NA,NA,3,4
117072627,"(4R,4Ar,7aR,12bS)-7-[bis(2-chloroethyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol",467.4,C24H32Cl2N2O3,"InChI=1S/C24H32Cl2N2O3/c25-8-11-27(12-9-26)17-5-6-24(30)19-13-16-3-4-18(29)21-20(16)23(24,22(17)31-21)7-10-28(19)14-15-1-2-15/h3-4,15,17,19,22,29-30H,1-2,5-14H2/t17?,19-,22+,23+,24+/m1/s1",C1CC1CN2CC[C@]34[C@@H]5C(CC[C@@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)N(CCCl)CCCl,OSLQQDMGHVQLCH-FDRKHNFHSA-N,0,1.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,1,1
117590581,Decanoyl-Trp-Asn-Asp-DL-xiThr(1)-Gly-D-Orn-Asp-D-Ala-Asp-Gly-Ser-Glu(3-Me)-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-QBZQMSFSSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
117702920,n-Arachidonoylmaleimide,383.5,C24H33NO3,"InChI=1S/C24H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-23(27)20-21-24(25)28/h6-7,9-10,12-13,15-16,20-21H,2-5,8,11,14,17-19H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N1C(=O)C=CC1=O,UXNOBYLSFXSTSR-DOFZRALJSA-N,2,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
117715670,Chembl4277456,382.9,C17H19ClN2O4S,"InChI=1S/C17H19ClN2O4S/c1-19-25(22,23)14-6-3-12(4-7-14)9-10-20-17(21)15-11-13(18)5-8-16(15)24-2/h3-8,11,19H,9-10H2,1-2H3,(H,20,21)",CNS(=O)(=O)C1=CC=C(C=C1)CCNC(=O)C2=C(C=CC(=C2)Cl)OC,LXYPQRJNQPYTQW-UHFFFAOYSA-N,5,2.8,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
117720272,"2-(2,6-Dichlorophenyl)-1-((1S,3R)-3-(hydroxymethyl)-5-(2-hydroxypropan-2-yl)-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)ethan-1-one",422.3,C22H25Cl2NO3,"InChI=1S/C22H25Cl2NO3/c1-13-15-6-4-7-18(22(2,3)28)16(15)10-14(12-26)25(13)21(27)11-17-19(23)8-5-9-20(17)24/h4-9,13-14,26,28H,10-12H2,1-3H3/t13-,14+/m0/s1",C[C@H]1C2=C(C[C@@H](N1C(=O)CC3=C(C=CC=C3Cl)Cl)CO)C(=CC=C2)C(C)(C)O,CWRORBWPLQQFMX-UONOGXRCSA-N,4,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
117791079,Diglyceride,176.12,C6H8O6,"InChI=1S/C6H8O6/c7-1-3-5(9)12-4(2-8)6(10)11-3/h3-4,7-8H,1-2H2",C(C1C(=O)OC(C(=O)O1)CO)O,YNCKCWJJNNZIOC-UHFFFAOYSA-N,2,-0.4,2,NA,NA,2,NA,1,NA,1,128,NA,NA,128,NA,64,NA,64,4,6
117825877,Hydroxysaffloryellow A,612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11-",C1=CC(=CC=C1/C=C/C(=C/2\\C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)/O)O,IAVUBSCVWHLRGE-RFTOOIFDSA-N,4,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
117829480,Ambap76-66-4,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22+/m0/s1",CC[C@H]1CN2CC[C@]3(C2C[C@@H]1/C(=C\\OC)/C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-PRMJBSFUSA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,996,213,NA,427,NA,569,NA,NA,4,31
117902620,"(3R,3Ar,5aS,6R,9aS,9bS)-3-((1R)-1,5-Dimethylhexyl)-6-(3-hydroxypropyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta(a)naphthalen-7-one oxime",405.7,C26H47NO2,"InChI=1S/C26H47NO2/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24(27-29)26(5,15-7-17-28)23(20)14-16-25(21,22)4/h18-23,28-29H,6-17H2,1-5H3/b27-24+/t19-,20+,21-,22+,23+,25-,26-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC/C(=N\\O)/[C@]3(C)CCCO)C,OBKBVSFXEIFOMS-YVABUZGXSA-N,5,7.9,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,83,NA,83,83,NA,3,3
118124117,Chembl4127762,432.5,C25H28N4O3,"InChI=1S/C25H28N4O3/c30-22-8-3-1-6-20(22)27-25(31)24-17-28(21-7-2-4-9-23(21)32-24)16-18-10-12-19(13-11-18)29-15-5-14-26-29/h2,4-5,7,9-15,20,22,24,30H,1,3,6,8,16-17H2,(H,27,31)/t20-,22-,24+/m0/s1",C1CC[C@@H]([C@H](C1)NC(=O)[C@H]2CN(C3=CC=CC=C3O2)CC4=CC=C(C=C4)N5C=CC=N5)O,LZCHTDQRMCSDSE-ODGPQVTHSA-N,7,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
118258397,"(2,5-Dioxopyrrolidin-1-yl) 4-(hydrazinecarbonyl)benzoate",277.23,C12H11N3O5,"InChI=1S/C12H11N3O5/c13-14-11(18)7-1-3-8(4-2-7)12(19)20-15-9(16)5-6-10(15)17/h1-4H,5-6,13H2,(H,14,18)",C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)C(=O)NN,ABWRTQMFDZRMMF-UHFFFAOYSA-N,1,-0.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
118266847,[3-[(1R)-1-[Methyl(prop-2-ynyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate,274.36,C16H22N2O2,"InChI=1S/C16H22N2O2/c1-6-11-18(5)13(3)14-9-8-10-15(12-14)20-16(19)17(4)7-2/h1,8-10,12-13H,7,11H2,2-5H3/t13-/m1/s1",CCN(C)C(=O)OC1=CC=CC(=C1)[C@@H](C)N(C)CC#C,ALHSEIIOFXOKLH-CYBMUJFWSA-N,2,2.4,2,NA,NA,NA,NA,1,1,NA,191,NA,NA,NA,NA,96,96,NA,3,4
118290387,n6-Threonyl-carbamoyladenosine,411.37,C15H21N7O7,"InChI=1S/C15H21N7O7/c1-5(24)7(16)13(27)21-11-8-12(19-3-18-11)22(4-20-8)15(14(17)28)10(26)9(25)6(2-23)29-15/h3-7,9-10,23-26H,2,16H2,1H3,(H2,17,28)(H,18,19,21,27)/t5-,6-,7+,9-,10-,15+/m1/s1",C[C@H]([C@@H](C(=O)NC1=C2C(=NC=N1)N(C=N2)[C@]3([C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)N)N)O,VURCLDVZBMRTQU-KGAWJBHFSA-N,2,-3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
118422671,"1-[(2R)-6-Fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol",405.4,C22H25F2NO4,"InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18?,21-,22+/m0/s1",C1CC2=C(C=CC(=C2)F)O[C@@H]1[C@H](CNCC([C@H]3CCC4=C(O3)C=CC(=C4)F)O)O,KOHIRBRYDXPAMZ-ARNIEWOOSA-N,9,3,5,NA,NA,NA,NA,NA,NA,NA,284,NA,NA,NA,NA,NA,NA,NA,1,5
118435360,"N-(2-((4Ar,6S,8aR)-2-amino-6-methyl-4,4a,5,6-tetrahydropyrano[3,4-d][1,3]thiazin-8a(8H)-yl)thiazol-4-yl)-5-(difluoromethoxy)picolinamide",455.5,C18H19F2N5O3S2,"InChI=1S/C18H19F2N5O3S2/c1-9-4-10-6-30-17(21)25-18(10,8-27-9)15-24-13(7-29-15)23-14(26)12-3-2-11(5-22-12)28-16(19)20/h2-3,5,7,9-10,16H,4,6,8H2,1H3,(H2,21,25)(H,23,26)/t9-,10-,18-/m0/s1",C[C@H]1C[C@H]2CSC(=N[C@]2(CO1)C3=NC(=CS3)NC(=O)C4=NC=C(C=C4)OC(F)F)N,ZLZUHACSRMOLLV-RAALSFIWSA-N,8,2.4,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
118513932,Risdiplam,401.5,C22H23N7O,"InChI=1S/C22H23N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3",CC1=CC(=NN2C1=NC(=C2)C)C3=CC(=O)N4C=C(C=CC4=N3)N5CCNC6(C5)CC6,ASKZRYGFUPSJPN-UHFFFAOYSA-N,9,0.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
118560618,N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)-phenyl)acetamide,425.4,C22H18F3N5O,"InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)",C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F,LSYANGLAZUZYFX-UHFFFAOYSA-N,9,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
118576976,"5-Amino-3-(pyrrolo[2,3-c]pyridin-1-yl)isoquinoline",260.29,C16H12N4,"InChI=1S/C16H12N4/c17-14-3-1-2-12-9-19-16(8-13(12)14)20-7-5-11-4-6-18-10-15(11)20/h1-10H,17H2",C1=CC2=CN=C(C=C2C(=C1)N)N3C=CC4=C3C=NC=C4,PMOKTGDEWNHLBL-UHFFFAOYSA-N,2,2.4,2,NA,NA,NA,NA,2,NA,NA,191,NA,NA,NA,NA,191,NA,NA,2,4
118577045,"5-Isoquinolinamine, 6-fluoro-3-(1H-pyrrolo(2,3-C)pyridin-1-yl)-",278.28,C16H11FN4,"InChI=1S/C16H11FN4/c17-13-2-1-11-8-20-15(7-12(11)16(13)18)21-6-4-10-3-5-19-9-14(10)21/h1-9H,18H2",C1=CC(=C(C2=CC(=NC=C21)N3C=CC4=C3C=NC=C4)N)F,KAXAUWZJVWGFDO-UHFFFAOYSA-N,5,2.5,24,10,NA,1,NA,15,NA,2,1873,781,NA,78,NA,1171,NA,156,5,52
118625880,"2-Amino-1,3-oxazine",98.1,C4H6N2O,"InChI=1S/C4H6N2O/c5-4-6-2-1-3-7-4/h1-4H,5H2",C1=COC(N=C1)N,RWRGWJAYHSYMIU-UHFFFAOYSA-N,2,-1.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
118663155,"N-((3R,4S)-3-Hydroxytetrahydro-2H-pyran-4-yl)-5-methyl-4-(4-(thiazol-4-yl)benzyl)picolinamide",409.5,C22H23N3O3S,"InChI=1S/C22H23N3O3S/c1-14-10-23-19(22(27)25-18-6-7-28-11-21(18)26)9-17(14)8-15-2-4-16(5-3-15)20-12-29-13-24-20/h2-5,9-10,12-13,18,21,26H,6-8,11H2,1H3,(H,25,27)/t18-,21-/m0/s1",CC1=CN=C(C=C1CC2=CC=C(C=C2)C3=CSC=N3)C(=O)N[C@H]4CCOC[C@@H]4O,VVZZHFMLRHJXTO-RXVVDRJESA-N,7,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
118665552,"9H-Purin-6-amine, 2-fluoro-9-methyl-N-(phenylmethyl)-",257.269,C13H12FN5,"InChI=1S/C13H12FN5/c1-19-8-16-10-11(17-13(14)18-12(10)19)15-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,15,17,18)",CN1C=NC2=C(N=C(N=C21)F)NCC3=CC=CC=C3,CDNJCFBKURWFKT-UHFFFAOYSA-N,4,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
118701017,"[(2R,3S,4R)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-IOQAJDGYSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
118701032,"(3S,4R,6S,9R,10S,16R,17S)-12-Methyl3,12-dioxa-6-azahexacyclo[8.4.3.1^{11,14}.0^{1,17}.0^{2,4}.0^{6,17}]octadecane-7-one",275.34,C16H21NO3,"InChI=1S/C16H21NO3/c1-8-6-15-9-3-2-4-17(15)7-12-13(19-12)16(8,15)10-5-11(9)20-14(10)18/h8-13H,2-7H2,1H3/t8?,9?,10?,11-,12-,13-,15+,16+/m1/s1",CC1C[C@]23[C@@]14[C@H]5[C@H](O5)CN2CCCC3[C@H]6CC4C(=O)O6,MVITYUVPZPGMRM-CNNNLWQPSA-N,2,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
118701038,"(1S,2S,7R,8S)-1,8,9,10,11,11-Hexachlorotetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene",364.9,C12H8Cl6,"InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4?,5?,6-,7+,10-,11-/m0/s1",C1C2C=CC1[C@@H]3[C@H]2[C@@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl,QBYJBZPUGVGKQQ-MQGKMTDXSA-N,11,4.5,3,NA,NA,3,NA,NA,NA,NA,189,NA,NA,189,NA,NA,NA,NA,2,6
118701044,Chebi:581170,956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31?,33-,34?,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2C3[C@@H](C([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-NJMLMDEQSA-N,3,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
118701047,Werramycin-A,736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32?,33-,34+,35?,36-/m0/s1",C[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@H](CC4CCC(O4)[C@H](C(=O)O[C@@H](C[C@H]5CC[C@H](O5)[C@@H](C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-NDVBGXAZSA-N,2,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
118701055,"(4As,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23?,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-HYJPIGBRSA-N,3,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
118701058,Yatansin,520.5,C26H32O11,"InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14?,17+,18+,19+,20?,21-,24-,25+,26-/m0/s1",CC1=C(C(=O)C[C@]2([C@H]1CC3[C@]45[C@@H]2[C@H]([C@@H]([C@](C4[C@H](C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O,ZZZYHIMVKOHVIH-SQRZFGFISA-N,2,0.9,1,NA,NA,3,NA,4,NA,NA,68,NA,NA,204,NA,272,NA,NA,3,8
118701061,(+)-Crinamine,301.34,C17H19NO4,"InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15?,16-,17-/m0/s1",CO[C@@H]1CC2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O,YGPRSGKVLATIHT-PWBMHDGVSA-N,3,1.3,2,NA,NA,1,NA,NA,NA,NA,168,NA,NA,84,NA,NA,NA,NA,2,3
118701104,"(3As,5aR,9bR)-5a,9-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g]benzofuran-2-one",470.6,C28H38O6,"InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16?,17-,18-,19-,21-,22?,23+,25-,26-,27+,28+/m0/s1",CC1=C(C(=O)OC(C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4C3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C,SASUFNRGCZMRFD-MTHRWJJSSA-N,3,3.1,4,1,NA,NA,NA,9,NA,NA,268,67,NA,NA,NA,603,NA,NA,3,14
118701161,"(2S,3R,5R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one",480.6,C27H44O7,"InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17?,19-,20+,21+,22-,24-,25-,26?,27-/m1/s1",C[C@]12CCC3C(=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2C(C)([C@@H](CCC(C)(C)O)O)O)O,NKDFYOWSKOHCCO-WRDNMVOESA-N,4,0.5,2,1,NA,1,NA,4,NA,NA,143,72,NA,72,NA,286,NA,NA,4,8
118701178,"(2S)-4-[(2S,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33?,34+,35+,36?/m0/s1",CCCCCCCCCC[C@H](C1CC[C@@H](O1)C2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-GFHFLBMRSA-N,4,9.7,NA,1,NA,NA,NA,1,2,NA,NA,78,NA,NA,NA,78,155,NA,3,4
118701197,SureCN970665,449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16?,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-WHIDKXMRSA-N,2,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
118701205,Ambap2752-64-9,631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H](C2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-SPQGDMKPSA-N,3,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
118701206,"(1R,4S,7R,8R,9R,13R,16S)-11-Ethyl-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecane-4,7,16-triol",359.5,C22H33NO3,"InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12?,13-,14-,15?,16?,17-,18?,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34C2C[C@@H](C31)[C@]56C4C[C@@H](C(C5)C(=C)[C@H]6O)O)O)C,AZAZKLKDEOMJBJ-WGKFTTAGSA-N,3,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
118701295,"(1R,5R,7R,9R,13R,15S)-15-Hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",726.8,C30H46O16S2,"InChI=1S/C30H46O16S2/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41)/t16-,17-,18-,19?,20-,21?,23-,24+,25-,26+,28-,29-,30-/m1/s1",CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2C[C@H](C3CC[C@@]45C[C@@H](CCC4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)O)OS(=O)(=O)O,FYQXODZRNSCOTR-GFZWLDATSA-N,0,1.2,1,1,NA,2,NA,2,1,NA,64,64,NA,127,NA,127,64,NA,5,7
118701402,Paeony root,480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13?,14-,15+,16-,18+,19?,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3(C4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-HHPKXNTQSA-N,5,-1,24,7,2,18,NA,30,1,NA,1401,409,117,1051,NA,1751,58,NA,6,82
118701409,"(2R,3S)-2-(4-Hydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chroman-4-yl]chromane-3,5,7-triol",954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18?,22-,30-,31?,33?,34+,41-/m0/s1",C1C2C3C([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-JAFBINOWSA-N,4,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
118701495,"(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid",941.1,C48H76O18,"InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23?,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O,CROUPKILZUPLQA-ULWAFKPISA-N,3,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
118701496,"[(1R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate",952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23-,30?,32?,33+,39-,41-/m0/s1",C1C2C3C([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-XLBQIKITSA-N,3,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
118701505,"[(4R,6R,9R,10S,11R,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate",596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22-,23+,24-,25+,28?,29+,30?,32-,33+,34-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(COC3[C@@H]2[C@]1([C@@H]([C@]4(C3O[C@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-GBSNMEICSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
118701518,"[(1R,2R,6S,7S,8R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate",654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28?,30-,31?,32?,33-,34+,35-,36+,37+,38?/m1/s1",C[C@@H]1[C@H]([C@]2(C3C4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-SMSXWTNLSA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
118701574,"[(1R,3S,8R,9E,15R)-15-Hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylprop-2-enoate",362.4,C19H22O7,"InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6+/t12-,13+,14?,15?,18-,19-/m1/s1",CC(=C)C(=O)O[C@H]1C[C@]23[C@@H](OC/C(=C/[C@@H]4C1C(=C)C(=O)O4)/CCC2O3)O,ZGXVZQZFVYSUDU-ODKMHCRJSA-N,3,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
118701606,"(3S,3Ar,4R,8aR,9aS)-4-[(E)-2-[(2S,6R)-1,6-dimethylpiperidin-2-yl]ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one",345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16-,17+,18?,19-,20+,21-/m1/s1",C[C@@H]1CCC[C@H](N1C)/C=C/[C@H]2[C@H]3[C@@H](OC(=O)[C@H]3C[C@@H]4C2CCCC4)C,FMPNFDSPHNUFOS-CWFLHZQYSA-N,4,5,5,NA,NA,NA,NA,1,1,NA,371,NA,NA,NA,NA,74,74,NA,3,7
118701637,"(1R,9S,16R)-14,16-Dimethyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-5-one",274.4,C17H26N2O,"InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13?,17-/m1/s1",C[C@@H]1C[C@H]2CC3=C(CCC(=O)N3)[C@@]4(C1)C2CCCN4C,HXJHQEWSHQXRPH-JAECXMTMSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
118701642,SureCN26387,271.31,C16H17NO3,"InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9?,10-,12+,15?,16+/m1/s1",C1CN[C@@H]2CC3=C4[C@@]15C2C=C[C@@H](C5OC4=C(C=C3)O)O,ONBWJWYUHXVEJS-PEAXOMLKSA-N,5,0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
118701648,SureCN14007024,562.6,C34H26O8,"InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23?,24-,33-,34+/m0/s1",CC1=C[C@@H]2[C@@H]3C(C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O,MJJWBJFYYRAYKU-RKVAXOFUSA-N,3,6,3,NA,NA,1,NA,1,NA,NA,249,NA,NA,83,NA,83,NA,NA,3,5
118701651,"(2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,6R,8Ar)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33?,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)OC1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H](C4C(O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-YGYKFGTFSA-N,10,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
118701719,"[(5S)-8,8-Dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate",304.4,C18H26NO3,"InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15?,16?,17+/m0/s1",C[N+]1([C@H]2CCC1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3)C,PIPAJLPNWZMYQA-ZGRYLRDCSA-N,0,1.8,1,NA,NA,NA,NA,2,NA,NA,76,NA,NA,NA,NA,153,NA,NA,2,3
118701745,"(1R,2R,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37?,38-,40+,42+,43-/m1/s1",CC[C@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-AHMGRMSPSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
118705467,"[(2R,3R,4R,5R,6S,7S,8R,10S,13R,14R,16R,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23?,24+,25?,26+,27+,28-,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@H](C34[C@@H]1C([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-INFDZKGYSA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
118705474,"[[(2R,4R,5R)-5-(6-Amino-2-methylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate",553.28,C11H18N5O13P3S,"InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6?,7-,10-/m1/s1",CSC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,XNOBOKJVOTYSJV-NIIJMFPWSA-N,0,-4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
118705500,Abelcet,924.1,C47H73NO17,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7?,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,APKFDSVGJQXUKY-VTPNKFOWSA-N,10,0,NA,1,NA,1,NA,2,NA,NA,NA,50,NA,50,NA,100,NA,NA,3,4
118708030,(2-(5-(Quinolin-3-yl)-1H-indol-1-yl)acetyl)-L-leucine,415.5,C25H25N3O3,"InChI=1S/C25H25N3O3/c1-16(2)11-22(25(30)31)27-24(29)15-28-10-9-19-12-17(7-8-23(19)28)20-13-18-5-3-4-6-21(18)26-14-20/h3-10,12-14,16,22H,11,15H2,1-2H3,(H,27,29)(H,30,31)/t22-/m0/s1",CC(C)C[C@@H](C(=O)O)NC(=O)CN1C=CC2=C1C=CC(=C2)C3=CC4=CC=CC=C4N=C3,FPIZUBHJQMKCPU-QFIPXVFZSA-N,4,4.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
118735717,"(1R,2R,4As,8aS)-1-[(E,3R)-5-(4-fluorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol",402.6,C26H39FO2,"InChI=1S/C26H39FO2/c1-23(2)14-6-15-25(4)21(23)13-18-26(5,29)22(25)12-17-24(3,28)16-11-19-7-9-20(27)10-8-19/h7-11,16,21-22,28-29H,6,12-15,17-18H2,1-5H3/b16-11+/t21-,22+,24-,25-,26+/m0/s1",C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(/C=C/C3=CC=C(C=C3)F)O)(C)O)(C)C,GWSONKVCRUEAOD-WYKUHRKTSA-N,4,6.5,NA,NA,NA,4,NA,NA,1,NA,NA,NA,NA,339,NA,NA,85,NA,2,5
118736097,Asp-Leu-Gly,303.31,C12H21N3O6,"InChI=1S/C12H21N3O6/c1-6(2)3-8(12(21)14-5-10(18)19)15-11(20)7(13)4-9(16)17/h6-8H,3-5,13H2,1-2H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)/t7-,8-/m0/s1",CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)O)N,AYFVRYXNDHBECD-YUMQZZPRSA-N,5,-3.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
118796503,Fecnt F-18,324.8,C17H21ClFNO2,"InChI=1S/C17H21ClFNO2/c1-22-17(21)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)20(13)9-8-19/h2-5,13-16H,6-10H2,1H3/t13-,14+,15+,16-/m0/s1/i19-1",COC(=O)[C@@H]1[C@H]2CC[C@H](N2CC[18F])C[C@@H]1C3=CC=C(C=C3)Cl,YYXOKPOCUHEGJE-VZOVRYDYSA-N,3,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
118797615,N-Carboxymethylchitosan;CarboxylMethyl Chitosan;N-Acetylchitosan,543.5,C20H37N3O14,"InChI=1S/C20H37N3O14/c1-5(27)23-11-15(31)17(36-19-10(22)13(29)12(28)6(2-24)34-19)8(4-26)35-20(11)37-16-7(3-25)33-18(32)9(21)14(16)30/h6-20,24-26,28-32H,2-4,21-22H2,1H3,(H,23,27)",CC(=O)NC1C(C(C(OC1OC2C(OC(C(C2O)N)O)CO)CO)OC3C(C(C(C(O3)CO)O)O)N)O,HGNQXZLWHDQLRE-UHFFFAOYSA-N,2,-7.4,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
118855455,"(3S)-3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",288.25,C15H12O6,"InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15?/m1/s1",C1=CC(=CC=C1C2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O,PADQINQHPQKXNL-GICMACPYSA-N,3,1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
118855515,1-(2-Oxo-2h-chromene-3-carbonyl)-3-(2-methoxyphenyl)thiourea,354.4,C18H14N2O4S,"InChI=1S/C18H14N2O4S/c1-23-15-9-5-3-7-13(15)19-18(25)20-16(21)12-10-11-6-2-4-8-14(11)24-17(12)22/h2-10H,1H3,(H2,19,20,21,25)",COC1=CC=CC=C1NC(=S)NC(=O)C2=CC3=CC=CC=C3OC2=O,LNGHOWOFDNAHRS-UHFFFAOYSA-N,1,4.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
118884610,Marbostat-100,404.4,C22H20N4O4,"InChI=1S/C22H20N4O4/c1-24-21(28)16-11-25(22(24)29)12-18-19(16)15-4-2-3-5-17(15)26(18)10-13-6-8-14(9-7-13)20(27)23-30/h2-9,16,30H,10-12H2,1H3,(H,23,27)",CN1C(=O)C2CN(C1=O)CC3=C2C4=CC=CC=C4N3CC5=CC=C(C=C5)C(=O)NO,ZCAIUGLOTHAUQX-UHFFFAOYSA-N,9,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
118975979,"N-Methyl-2-(3-methylphenyl)imidazo(1,2-a)pyrimidin-7-amine",238.29,C14H14N4,"InChI=1S/C14H14N4/c1-10-4-3-5-11(8-10)12-9-18-7-6-13(15-2)17-14(18)16-12/h3-9H,1-2H3,(H,15,16,17)",CC1=CC(=CC=C1)C2=CN3C=CC(=NC3=N2)NC,HQNNPBZHBDAYAC-UHFFFAOYSA-N,4,3.5,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,NA,NA,NA,1,3
118984445,Insulin aspart,5826,C256H381N65O79S6,InChI=1S/C256H381N65O79S6/c1-29-129(23)204(313-191(338)102-258)251(394)317-203(128(21)22)247(390)287-157(73-80-198(348)349)216(359)282-154(69-76-187(262)334)220(363)308-182-114-404-405-115-183-243(386)305-177(109-323)240(383)293-160(85-121(7)8)224(367)294-166(92-138-51-59-144(328)60-52-138)227(370)283-152(67-74-185(260)332)217(360)289-159(84-120(5)6)222(365)285-156(72-79-197(346)347)219(362)301-172(98-188(263)335)234(377)297-168(94-140-55-63-146(330)64-56-140)230(373)309-181(242(385)304-175(254(397)398)100-,CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5),WEDIKSVWBUKTRA-WTKGVUNUSA-N,6,-14.3,2,1,NA,NA,NA,NA,NA,NA,113,57,NA,NA,NA,NA,NA,NA,2,3
118984458,Oblimersen sodium,5685,C172H221N62O91P17S17,"InChI=1S/C172H221N62O91P17S17/c1-69-39-225(169(253)213-149(69)237)117-21-73(236)92(292-117)44-274-326(257,343)320-85-33-129(229-63-191-135-141(181)187-61-189-143(135)229)303-103(85)55-285-332(263,349)314-79-27-122(221-17-9-113(177)201-165(221)249)295-95(79)47-278-330(261,347)312-78-26-121(220-16-8-112(176)200-164(220)248)298-98(78)50-280-338(269,355)322-87-35-131(231-65-193-137-145(231)205-157(183)209-153(137)241)305-105(87)57-287-334(265,351)316-81-29-124(223-19-11-115(179)203-167(223)251)299-99(81)51-281-",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O,MIMNFCVQODTQDP-NDLVEFNKSA-N,7,-8.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,1,1
118984465,"N-(17-(2-(4-Isopropylthiazole-2-yl)-7-methoxy-8-methylquinolin-4-yloxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo(13.3.0.04,6)octadec-7-ene-4-carbonyl)(cyclopropyl)sulfonamide",749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23?,24-,27-,28-,38-/m1/s1",CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\\C5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-CDZHZSKVSA-N,11,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
118987126,"(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,14R,17S)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2(C1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-FQCRJTERSA-N,4,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
119026103,Rubellin C,526.5,C30H22O9,"InChI=1S/C30H22O9/c1-11-7-14-22(18(33)8-11)29(38)39-28(14)30-10-12-9-19(34)23-24(20(12)15(30)5-6-17(32)27(30)37)25(35)13-3-2-4-16(31)21(13)26(23)36/h2-9,15,17,27-28,31-34,37H,10H2,1H3/t15-,17-,27-,28+,30-/m1/s1",CC1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@]34CC5=CC(=C6C(=C5[C@H]3C=C[C@H]([C@H]4O)O)C(=O)C7=C(C6=O)C(=CC=C7)O)O,FWHRHQWEGRLEBF-QKXMQONGSA-N,3,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
119058386,"[(3R,3As,8bS)-3,8b-dimethyl-3-oxido-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-ethylphenyl)carbamate",367.4,C21H25N3O3,"InChI=1S/C21H25N3O3/c1-4-14-7-5-6-8-17(14)23-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(3,26)19(21)22-18/h5-10,13,19,22H,4,11-12H2,1-3H3,(H,23,25)/t19-,21-,24+/m0/s1",CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N[C@@H]4[C@]3(CC[N@@+]4(C)[O-])C,HZXIDWIGSVQKSG-ZCVJKFOLSA-N,1,4,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
119090958,"1,1,2,2-Tetradeuterio-2-[(Z)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine",322.36,C15H21F3N2O2,"InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14-/i9D2,11D2",[2H]C([2H])(C([2H])([2H])O/N=C(/CCCCOC)\\C1=CC=C(C=C1)C(F)(F)F)N,CJOFXWAVKWHTFT-ZUNIIGACSA-N,0,2.6,NA,2,NA,5,NA,NA,4,NA,NA,151,NA,378,NA,NA,303,NA,3,11
119098876,Hemiacetal,1121.1,C82H28N2O5,"InChI=1S/C82H28N2O5/c1-77(2,3)15-9-7-11-17(83-15)79-13-14-80(18-12-8-10-16(84-18)78(4,5)6)74-61-55-41-34-25-21-19-20-22-26-27(21)36-40(34)54(55)60(73(74)79)57-44(36)35(26)39-37-29(22)32-28(20)33-30-23(19)24(25)31-38(41)48-50-43(31)42(30)49-45(33)51-46(32)52-47(37)56-53(39)59(57)69(79)68-66(56)71-64(52)62(51)70-63(49)65(50)72(67(58(48)61)75(80)85)81(70,87)89-82(71,88)76(68)86/h7-14,87-88H,1-6H3",CC(C)(C)C1=CC=CC(=N1)C23C=CC4(C5=C2C6=C7C8=C9C1=C2C%10=C%11C%12=C%13C2=C8C2=C6C6=C3C3=C8C%14=C6C(=C%132)C2=C%12C6=C%11C%11=C%12C%10=C1C1=C%10C9=C7C5=C5C%10=C7C1=C%12C1=C%11C9=C6C(=C2%14)C2=C8C(C3=O)(OC3(C(=C92)C1=C7C3=C5C4=O)O)O)C1=NC(=CC=C1)C(C)(C)C,LIBIGQSEYBYIQH-UHFFFAOYSA-N,1,17.5,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
121225492,(+)-Communic acid,302.5,C20H30O2,"InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/t16-,17+,19+,20-/m0/s1",CC(=CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)C=C,YGBZFOQXPOGACY-CUDHKJQZSA-N,3,5.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
121231040,Levonorgestrel-D6 (major),318.5,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17?,18?,19?,20-,21-/m0/s1/i5D2,6D2,13D,16D",[2H]C1=C2[C@](CC(C1=O)([2H])[2H])(C3CC[C@]4(C(C3CC2([2H])[2H])CC[C@]4(C#C)O)CC)[2H],WWYNJERNGUHSAO-PHHWYCLISA-N,10,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,2,3
121231411,"N-[4-[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16E,18S,19R,21R,23S,24E,30R,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide",1784.1,C91H138N12O24,"InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,8",C[C@@H]1CC[C@H]2C[C@H](C(=CC=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@@H]([C@@H](C4)OC)OCCOCC5=CN(N=N5)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN6C7=NC=NC(=C7C(=N6)C8=CC9=C(C=C8)OC(=N9)N)N)C)/C)O)OC)C)C)C)OC,QDOGZMBPRITPMZ-FXPYNVRESA-N,4,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
121235272,"(2R,5R)-5-(2-Amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol",281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14,15)/t5?,6-,7-/m1/s1",COC1=NC(=NC2=C1N=CN2[C@H]3CC([C@H](O3)CO)O)N,BCKDNMPYCIOBTA-JXBXZBNISA-N,1,0.1,1,1,NA,NA,NA,2,1,NA,77,77,NA,NA,NA,154,77,NA,4,5
121241172,"(4As,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28?,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1",C[C@H]1C([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-QCYFMDIOSA-N,4,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
121288738,Foscarbidopa,306.21,C10H15N2O7P,"InChI=1S/C10H15N2O7P/c1-10(12-11,9(14)15)5-6-2-3-8(7(13)4-6)19-20(16,17)18/h2-4,12-13H,5,11H2,1H3,(H,14,15)(H2,16,17,18)/t10-/m0/s1",C[C@](CC1=CC(=C(C=C1)OP(=O)(O)O)O)(C(=O)O)NN,PQUZXFMHVSMUNG-JTQLQIEISA-N,5,-5.8,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,279,NA,NA,NA,NA,1,3
121299620,"Methanone, 1,1'-(1,4-piperazinediyl)bis(1-(6-(1H-benzimidazol-2-yl)-2-pyridinyl)-",528.6,C30H24N8O2,"InChI=1S/C30H24N8O2/c39-29(25-13-5-11-23(31-25)27-33-19-7-1-2-8-20(19)34-27)37-15-17-38(18-16-37)30(40)26-14-6-12-24(32-26)28-35-21-9-3-4-10-22(21)36-28/h1-14H,15-18H2,(H,33,34)(H,35,36)",C1CN(CCN1C(=O)C2=CC=CC(=N2)C3=NC4=CC=CC=C4N3)C(=O)C5=CC=CC(=N5)C6=NC7=CC=CC=C7N6,MVHWZNBAQIGPOQ-UHFFFAOYSA-N,5,3.4,2,NA,NA,NA,NA,1,NA,NA,166,NA,NA,NA,NA,83,NA,NA,2,3
121304016,Remdesivir,602.6,C27H35N6O8P,"InChI=1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1",CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4,RWWYLEGWBNMMLJ-YSOARWBDSA-N,13,1.9,2,2,NA,2,NA,NA,NA,NA,106,106,NA,106,NA,NA,NA,NA,3,6
121327414,Gcase activator 1,358.5,C20H30N4O2,"InChI=1S/C20H30N4O2/c1-4-5-6-11-26-17-9-7-16(8-10-17)23-20(25)18-13-21-24-15(3)12-14(2)22-19(18)24/h12-13,16-17H,4-11H2,1-3H3,(H,23,25)",CCCCCOC1CCC(CC1)NC(=O)C2=C3N=C(C=C(N3N=C2)C)C,HZILSILAELSWKN-UHFFFAOYSA-N,2,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
121334433,"(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine",407.4,C18H23F2N7O2,"InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1",C[C@H]1COCCN1C2=NC(=NC(=N2)N3CCOCC3)C4=CN=C(C=C4C(F)F)N,SYKBZXMKAPICSO-NSHDSACASA-N,5,1.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
121334434,"4-(Difluoromethyl)-5-[4-(3-methylmorpholin-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine",407.4,C18H23F2N7O2,"InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)",CC1COCCN1C2=NC(=NC(=N2)N3CCOCC3)C4=CN=C(C=C4C(F)F)N,SYKBZXMKAPICSO-UHFFFAOYSA-N,4,1.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
121373418,"1-{3-[7-(Difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one",510.6,C27H32F2N6O2,"InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3",CC(=O)N1CCC2=C(C1)C(=NN2C3CCOCC3)N4CCCC5=CC(=C(C=C54)C(F)F)C6=CN(N=C6)C,LWXLECMNBTVASW-UHFFFAOYSA-N,7,2.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
121415048,(R)-3-(5-Chloro-6-(1-(6-methylpyridazin-3-yl)ethoxy)benzo[d]isoxazol-3-yl)propanoic acid,361.8,C17H16ClN3O4,"InChI=1S/C17H16ClN3O4/c1-9-3-4-13(20-19-9)10(2)24-16-8-15-11(7-12(16)18)14(21-25-15)5-6-17(22)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,22,23)/t10-/m1/s1",CC1=NN=C(C=C1)[C@@H](C)OC2=C(C=C3C(=C2)ON=C3CCC(=O)O)Cl,YWASLAPMFGBZQP-SNVBAGLBSA-N,7,2.4,1,NA,1,NA,NA,1,NA,NA,100,NA,100,NA,NA,100,NA,NA,3,3
121415134,"3-[5-Chloranyl-6-[(1~{r})-1-Pyridin-2-Ylethoxy]-1,2-Benzoxazol-3-Yl]propanoic Acid",346.8,C17H15ClN2O4,"InChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1",C[C@H](C1=CC=CC=N1)OC2=C(C=C3C(=C2)ON=C3CCC(=O)O)Cl,WPAHVUADNLXSOM-SNVBAGLBSA-N,9,3,1,NA,1,NA,NA,1,NA,NA,96,NA,96,NA,NA,96,NA,NA,3,3
121488026,CID 121488026,622.9,C36H62O8,"InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31+,33-,34+,35-,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)C,CKUVNOCSBYYHIS-CMDPPYCXSA-N,0,5.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
121494123,Volanesorsen,7165,C230H320N63O125P19S19,"InChI=1S/C230H320N63O125P19S19/c1-98-55-274(217(308)254-178(98)231)142-45-112(400-419(322,438)361-70-124-113(46-143(381-124)275-56-99(2)179(232)255-218(275)309)401-423(326,442)367-76-130-119(52-149(387-130)288-92-248-152-183(236)242-89-245-186(152)288)407-427(330,446)369-78-132-121(54-151(389-132)290-94-252-156-190(290)260-215(240)263-202(156)306)408-425(328,444)365-72-125-114(47-144(382-125)276-57-100(3)180(233)256-219(276)310)406-428(331,447)372-81-134-160(171(354-38-28-344-18)206(393-134)283-64-107(10)19",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5OCCOC)N6C=C(C(=O)NC6=O)C)COP(=S)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7OCCOC)N8C=C(C(=O)NC8=O)C)COP(=S)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9OCCOC)N1C=C(C(=NC1=O)N)C)COP(=S)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=S)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N1C=NC2=C(N=CN=C21)N)CO)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C,IJUQCWMZCMFFJP-GQSLRNSLSA-N,7,-9.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
121499143,Xmu-MP-1,416.5,C17H16N6O3S2,"InChI=1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21)",CN1C2=C(C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C)SC=C2,YRDHKIFCGOZTGD-UHFFFAOYSA-N,7,1.8,2,NA,NA,NA,NA,1,NA,NA,156,NA,NA,NA,NA,78,NA,NA,2,3
121513865,CID 121513865,448.4,C17H29FN6O7,"InChI=1S/C17H29FN6O7/c1-8(25)14(22-9(2)26)17(31)24-11(6-13(27)28)16(30)23-10(15(20)29)4-3-5-21-12(19)7-18/h8,10-11,14,25H,3-7H2,1-2H3,(H2,19,21)(H2,20,29)(H,22,26)(H,23,30)(H,24,31)(H,27,28)/t8-,10+,11+,14+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(CF)N)C(=O)N)NC(=O)C)O,SOZMHIJABUOUSN-ORMVGFHCSA-N,1,-3.4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
121513898,NoxA1ds,1125.3,C50H88N14O15,"InChI=1S/C50H88N14O15/c1-25(2)22-33(44(73)55-24-36(65)58-31(14-9-11-19-51)45(74)56-28(7)42(71)59-32(15-10-12-20-52)46(75)62-39(26(3)4)41(54)70)60-43(72)29(8)57-47(76)34(23-38(68)69)61-49(78)40(27(5)6)63-48(77)35-16-13-21-64(35)50(79)30(53)17-18-37(66)67/h25-35,39-40H,9-24,51-53H2,1-8H3,(H2,54,70)(H,55,73)(H,56,74)(H,57,76)(H,58,65)(H,59,71)(H,60,72)(H,61,78)(H,62,75)(H,63,77)(H,66,67)(H,68,69)/t28-,29-,30-,31-,32-,33-,34-,35-,39-,40-/m0/s1",C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)N,DHBOJLLJKHKZGT-XTGVMIFDSA-N,1,-7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
121596009,Bacoside B,769,C41H68O13,"InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22-,24+,25-,26+,27+,28?,29-,30+,31-,32-,33-,34-,35?,36+,38-,39-,40+,41-/m1/s1",CC(=CCC[C@@](C)([C@@H]1[C@H]2CC[C@H]3[C@]([C@@]2(CC1=O)C)(CC[C@@H]4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)CO)C)O)C,LKCTWIIDXXXXAR-ONFVQLDPSA-N,3,2.8,1,1,NA,NA,NA,NA,NA,NA,93,93,NA,NA,NA,NA,NA,NA,2,2
121596018,Isoflavone glycoside,432.4,C21H20O10,"InChI=1S/C21H20O10/c22-7-16-18(26)19(27)20(28)21(31-16)30-10-3-1-9(2-4-10)12-8-29-15-6-14(24)13(23)5-11(15)17(12)25/h1-6,8,16,18-24,26-28H,7H2/t16-,18-,19+,20-,21-/m1/s1",C1=CC(=CC=C1C2=COC3=CC(=C(C=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O,ZWSNUPOSLDAWJS-QNDFHXLGSA-N,3,0.3,3,NA,NA,NA,NA,2,NA,NA,233,NA,NA,NA,NA,155,NA,NA,2,5
121596045,Margatoxin,4179,C178H286N52O50S7,InChI=1S/C178H286N52O50S7/c1-15-91(7)140(225-172(273)141(92(8)16-2)224-169(270)138(190)96(12)233)171(272)211-114(75-134(189)240)158(259)223-139(90(5)6)170(271)208-107(43-25-31-64-184)153(254)221-125-87-287-283-83-121-161(262)206-111(58-69-281-14)157(258)210-113(74-133(188)239)147(248)194-78-136(242)199-102(38-20-26-59-179)149(250)217-120-82-282-284-84-122(220-156(257)110(54-57-132(187)238)205-150(251)106(42-24-30-63-183)207-166(267)126-44-33-66-228(126)176(277)119(81-232)216-173(274)142(97(13)234)226-165(12,CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC3=O)CCCCN)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CC8=CN=CN8)C(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)C)C)CO)CCC(=O)N)CC9,OVJBOPBBHWOWJI-FYNXUGHNSA-N,5,-14.9,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
122130387,"(2R)-2-[(Z)-3-[(2R,3R)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid",718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5-/t27-,28-,31-,32+/m1/s1",C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C\\C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-XHXZPVSMSA-N,3,4,19,2,NA,8,NA,16,NA,1,1133,119,NA,477,NA,954,NA,60,5,46
122130461,D-Lysergic acid,268.31,C16H16N2O2,"InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10-,14?/m1/s1",CN1C[C@@H](C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O,ZAGRKAFMISFKIO-IAPIXIRKSA-N,4,0,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,1,1
122164792,(r)-4'-(1-Fluoro-1-methyl-2-(propane-2-sulfonylamino)-ethyl)-biphenyl-4-carboxylic acid methylamide,392.5,C20H25FN2O3S,"InChI=1S/C20H25FN2O3S/c1-4-13-27(25,26)23-14-20(2,21)18-11-9-16(10-12-18)15-5-7-17(8-6-15)19(24)22-3/h5-12,23H,4,13-14H2,1-3H3,(H,22,24)/t20-/m1/s1",CCCS(=O)(=O)NC[C@](C)(C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NC)F,OXZHUTUCQYPWGI-HXUWFJFHSA-N,3,3.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
122169320,Pd-C-II,344.4,C19H20O6,"InChI=1S/C19H20O6/c1-10(2)7-16(21)24-17-12-8-11-5-6-15(20)23-13(11)9-14(12)25-19(3,4)18(17)22/h5-9,17-18,22H,1-4H3/t17-,18-/m1/s1",CC(=CC(=O)O[C@H]1[C@H](C(OC2=C1C=C3C=CC(=O)OC3=C2)(C)C)O)C,ZXBLITQYGGJILQ-QZTJIDSGSA-N,1,2.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
122172644,(6S+6S)-Peg7,1134.2,C54H66Cl2N10O9S2,"InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m0/s1",CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C)C8=CC=C(C=C8)Cl)C,JNSLBXJNVHYNNW-CXNSMIOJSA-N,3,5.3,15,3,NA,7,NA,18,6,NA,923,185,NA,431,NA,1107,369,NA,5,49
122172881,"Methyl (1R,9R,10S,12R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37?,38-,39?,42+,43-,44-,45+,46+/m1/s1",CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9C7[C@@](C=CC9)(C([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-SBKPJQDDSA-N,10,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
122172882,"(3R,4R,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-Dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol",645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21?,22-,23?,24-,25-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO,XUFXOAAUWZOOIT-AKTIDKTPSA-N,9,-8.5,23,8,NA,NA,NA,13,NA,1,1174,408,NA,NA,NA,664,NA,51,4,45
122172888,"(4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35?,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4(C(C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-RDKIRRGNSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
122172899,Deamino-Cys(1)-D-Tyr-D-Phe-D-Gln-D-Asn-Cys(1)-D-Pro-Arg-Gly-NH2,1069.2,C46H64N14O12S2,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30+,31+,32+,33-,34+/m0/s1",C1C[C@@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,NFLWUMRGJYTJIN-RTULRJAKSA-N,5,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,63,NA,63,NA,NA,2,2
122172916,"(2S)-N-[(2S)-1-[[(3R,4R,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-Hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide",718,C39H67N5O7,"InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34+,35+,36+/m0/s1",CC[C@H](C)[C@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC,DASWEROEPLKSEI-SBJDHNNJSA-N,4,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
122172922,"(1R,4R,6R,7Z,17R)-N-Cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide",749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24+,27+,28?,38+/m0/s1",CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4C(C3)C(=O)N(CCCC/C=C\\[C@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-MEMJXIAGSA-N,9,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
122172929,"[(4E,6E,8R,9S,10E,12S,13R,14S,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9+,18-13+/t15-,17-,22+,23-,24+,26-/m0/s1",C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-TXHHGVNUSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
122172941,"(2R)-2-Hydroxy-3-[(2R,11R)-11-hydroxy-2-[(E,2R)-4-[(2'R,4R,6S)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31?,32+,33?,34-,35-,36-,37+,38?,39?,41-,42+,43+,44?/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H](C3C(=C)[C@H](C4C(O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@H]6CC(=CC7(O6)[C@@H](CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-RCOYCVEHSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
122172942,"Mithramycin A, 90%, from Streptomyces argillaceus",1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33-,34-,35+,36+,37+,41+,42-,43-,44-,45-,49+,50+,51+,52+/m0/s1",C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@H](O[C@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@@H]([C@H](C5)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC)O[C@@H]6C[C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7C[C@@H]([C@H]([C@@H](O7)C)O)O[C@@H]8C[C@@]([C@@H]([C@@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-ZUZMCERRSA-N,10,0.6,3,NA,4,6,NA,9,NA,NA,196,NA,262,393,NA,589,NA,NA,4,22
122172945,Cyclo[Abu-Sar-D-N(Me)Leu-Val-D-N(Me)Leu-Ala-D-Ala-DL-N(Me)Leu-D-N(Me)Leu-D-N(Me)Val-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44-,45-,46?,47-,49+,50-,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(C(C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-AVZWOAAISA-N,9,7.5,5,6,3,18,2,17,9,NA,187,225,112,674,75,637,337,NA,7,60
122172957,"3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3R,4R)-4-[[(2R,3S)-2-[[6-Amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4R,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium",1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24+,25-,29-,30+,34-,35+,36+,37+",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)C(=O)N[C@H]([C@@H](C2=CN=CN2)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-ITQDJCQPSA-O,6,-7.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
122172963,"[(2R,3S,4S,6R)-6-[(2S,4S,5S,6S)-2-[(2S,3S,4R)-4-[(2S,3S,4Z,6Z,9R,10S,11R,12S,13S,14Z,16E)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,37+,38+,39+,40+,41+,42+,43-,46+/m1/s1",CC[C@@H]1[C@H]([C@@H](C/C(=C\\C=C/[C@@H]([C@@H](OC(=O)/C(=C\\C(=C/[C@@H]([C@@H]1O)C)\\C)/OC)[C@H](C)[C@@H]([C@H](C)[C@@]2(C[C@@H]([C@@H]([C@@H](O2)/C=C/C)C)O[C@H]3C[C@@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-PZLUMQNOSA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
122172972,"[(1S,2S,4S)-4-[4-[[(1S)-2,3-Dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate",443.5,C21H25N5O4S,"InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15-,18-,19-/m0/s1",C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N,MPUQHZXIXSTTDU-LNMJFAINSA-N,5,1.7,1,NA,NA,NA,NA,3,NA,NA,64,NA,NA,NA,NA,193,NA,NA,2,4
122173004,"(7R,9R)-7-[(2S,4S,5R,6S)-4-Amino-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19+,21-,22+,31-,32+/m0/s1",C[C@H]1[C@@H]([C@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@H]6CCCCO6,KMSKQZKKOZQFFG-FQSDZSELSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
122173006,Cbz-D-aIle-D-Glu(OMe)-Thr-D-Asp(OMe)-CH2F,654.7,C30H43FN4O11,"InChI=1S/C30H43FN4O11/c1-6-17(2)25(35-30(43)46-16-19-10-8-7-9-11-19)28(41)32-20(12-13-23(38)44-4)27(40)34-26(18(3)36)29(42)33-21(22(37)15-31)14-24(39)45-5/h7-11,17-18,20-21,25-26,36H,6,12-16H2,1-5H3,(H,32,41)(H,33,42)(H,34,40)(H,35,43)/t17-,18+,20+,21+,25+,26-/m0/s1",CC[C@H](C)[C@H](C(=O)N[C@H](CCC(=O)OC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(=O)OC)C(=O)CF)NC(=O)OCC1=CC=CC=C1,PHLCQASLWHYEMX-RBMJUQRSSA-N,4,1.2,1,NA,NA,1,NA,4,NA,NA,65,NA,NA,65,NA,260,NA,NA,3,6
122173007,Cbz-D-Leu-Glu(OMe)-His-D-Asp(OMe)-CH2F,690.7,C32H43FN6O10,"InChI=1S/C32H43FN6O10/c1-19(2)12-24(39-32(46)49-17-20-8-6-5-7-9-20)30(44)36-22(10-11-27(41)47-3)29(43)38-25(13-21-16-34-18-35-21)31(45)37-23(26(40)15-33)14-28(42)48-4/h5-9,16,18-19,22-25H,10-15,17H2,1-4H3,(H,34,35)(H,36,44)(H,37,45)(H,38,43)(H,39,46)/t22-,23+,24+,25-/m0/s1",CC(C)C[C@H](C(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC(=O)OC)C(=O)CF)NC(=O)OCC2=CC=CC=C2,YXRKBEPGVHOXSV-LIONHTAISA-N,3,1.6,NA,NA,NA,1,NA,4,1,NA,NA,NA,NA,66,NA,266,66,NA,3,6
122173013,GlcNAcstatin,373.4,C20H27N3O4,"InChI=1S/C20H27N3O4/c1-12(2)20(27)22-16-18(26)17(25)15(11-24)23-10-14(21-19(16)23)9-8-13-6-4-3-5-7-13/h3-7,10,12,15-18,24-26H,8-9,11H2,1-2H3,(H,22,27)/t15-,16-,17+,18+/m0/s1",CC(C)C(=O)N[C@H]1[C@H]([C@@H]([C@@H](N2C1=NC(=C2)CCC3=CC=CC=C3)CO)O)O,YCPLHXLUOSXDJD-WNRNVDISSA-N,1,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
122173044,"[(1R,2R,3R,6R,7R,9R,10R,11R,12S,13R,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15-,17+,18-,19-,20-,21-,22+,23+,24-,25-/m1/s1",C[C@@H]1CC[C@]2([C@]3(C[C@@]4([C@@]5([C@@]([C@@H]([C@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-FXKAWTGQSA-N,7,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
122173045,H-D-Tyr-Pen(1)-Gly-D-Phe-D-Pen(1)-OH,645.8,C30H39N5O7S2,"InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24+/m1/s1",CC1([C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(SS1)(C)C)C(=O)O)CC2=CC=CC=C2)NC(=O)[C@@H](CC3=CC=C(C=C3)O)N)C,MCMMCRYPQBNCPH-KOVSNXQUSA-N,4,-0.6,1,1,NA,1,NA,1,NA,NA,62,62,NA,62,NA,62,NA,NA,4,4
122173046,H-Phe-Cys(1)-Tyr-Trp-D-Orn-Thr-D-Pen(1)-aThr-NH2,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27+,33-,35+,36-,37-,38-,39-,40-,41-/m0/s1",C[C@H]([C@H]1C(=O)N[C@H](C(SSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@H](C)O)C(=O)N)O,PZWWYAHWHHNCHO-QQTVDVFSSA-N,3,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
122173054,H-D-Arg-Arg-D-Pro-D-aHyp-Gly-2Thi-Ser-Tic-Oic-Arg-OH,1304.5,C59H89N19O13S,"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43+,44+,45-",C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@H]6C[C@H](CN6C(=O)[C@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,QURWXBZNHXJZBE-LJETZHMNSA-N,5,-6.4,4,NA,NA,NA,NA,NA,NA,NA,242,NA,NA,NA,NA,NA,NA,NA,1,4
122173058,Boc-D-Met-Leu-Phe-OH,509.7,C25H39N3O6S,"InChI=1S/C25H39N3O6S/c1-16(2)14-19(22(30)27-20(23(31)32)15-17-10-8-7-9-11-17)26-21(29)18(12-13-35-6)28-24(33)34-25(3,4)5/h7-11,16,18-20H,12-15H2,1-6H3,(H,26,29)(H,27,30)(H,28,33)(H,31,32)/t18-,19+,20+/m1/s1",CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H](CCSC)NC(=O)OC(C)(C)C,GYBXWOPENJVQKE-AABGKKOBSA-N,3,2.9,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
122173074,"[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13R,16R,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21-,22-,24+,25-,27-,28+,29-,30+,33-,34-,35+,36+,37-/m1/s1",CCN1C[C@]2(CC[C@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@@H]31)([C@@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@H](C8=O)C,XLTANAWLDBYGFU-LSCQYGPLSA-N,0,1,3,1,NA,1,NA,1,NA,NA,229,76,NA,76,NA,76,NA,NA,4,6
122173078,"[(1S,2R,3Z,5S,7R,9E,11S,12R,14R,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14-/t17-,18+,22-,23+,24-,25+,26+,29+,30+/m1/s1",C[C@@H]1C/C=C/[C@@H]2[C@H](C(=C)[C@@H]([C@@H]3[C@]2([C@@H](/C=C\\[C@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-VPEOLBTESA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
122173086,"[(4Z,6E,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-Tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",574.7,C30H42N2O9,"InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9+,16-10-,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(\\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\\C)C)OC)OC,MCAHMSDENAOJFZ-TWYXGFFKSA-N,4,1.8,3,3,NA,1,NA,6,NA,NA,176,176,NA,59,NA,352,NA,NA,4,13
122173093,"(8S,9R,10R,13R,14S,17E)-17-Ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione",312.4,C21H28O2,"InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18-,20-,21-/m0/s1",C/C=C\\1/C(=O)C[C@@H]2[C@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C,WDXRGPWQVHZTQJ-PXYKUDORSA-N,3,3.9,NA,1,NA,2,NA,2,NA,NA,NA,68,NA,136,NA,136,NA,NA,3,5
122173100,"[(2S,3S,4R,7S,8R,11R,13R,16Z)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3S)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15+/t18-,19-,20-,21+,23+,26-,27-,29+/m1/s1",CC/C(=C/C(=O)C[C@H](C)C[C@H](C)CC[C@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@H](C)OC(=O)C[C@@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C,VAIBGAONSFVVKI-IZKOMVAGSA-N,4,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
122173102,"[(1S,3S,5Z,7S,11R,12S,13Z,15S,17S,21R,23S,25R)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16?,30-20+,31-22-/t28-,32+,33+,34-,35-,36-,37-,38+,43-,46-,47-/m0/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C\\C(=O)OC)/C[C@H]2C[C@H](OC(=O)C[C@@H](C[C@H]3C[C@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@H](O4)C=CC([C@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@H](C)O,MJQUEDHRCUIRLF-PXXLITNBSA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
122173108,"[(1R,2S,6S,9S,10S,11S,12R,14S,15S,18S,19R,22S,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27+,28-,30+,31-,32-,33+,34+,35-,36-/m0/s1",C[C@H]1CC[C@H]2[C@]([C@]3([C@@H](C[C@@]4([C@@H]5CC[C@H]6[C@@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-SJELJLMDSA-N,9,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
122173113,Cyclo[D-OAla-D-Val-OVal-Val-OAla-D-Val-D-OVal-Val-OAla-D-Val-D-OVal-D-Val],1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41+,42-/m0/s1",C[C@@H]1C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)O[C@@H](C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-VVETVRAPSA-N,8,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
122173114,"[(1R,2R,4S,7R,8S,11S,12R,17S,19S)-7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate",482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22+,25+,26-,27+,28+/m0/s1",CC(=O)O[C@H]1C[C@H]2[C@](C=CC(=O)C2(C)C)([C@H]3[C@]1([C@]45[C@H](O4)C(=O)O[C@@H]([C@@]5(CC3)C)C6=COC=C6)C)C,YJXDGWUNRYLINJ-DFNBTNTKSA-N,4,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
122173115,Cyclo[D-Lys-Thr(Bn)-Unk-Phe-Trp],780,C44H57N7O6,"InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36-,37+,38+,40+/m1/s1",C[C@H]([C@H]1C(=O)NCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5,YHVHQZYJGWGAKN-RPISGAEFSA-N,4,4.3,NA,NA,NA,5,NA,NA,4,NA,NA,NA,NA,404,NA,NA,323,NA,2,9
122173126,"2-[(4R)-3-(4-Chlorophenyl)-4-[(4-chlorophenyl)carbamoyl-hydroxyamino]-5,5-dimethyl-2-oxoimidazolidin-1-yl]-N-[(E)-[(Z)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]acetamide",630.4,C27H25Cl2N7O7,"InChI=1S/C27H25Cl2N7O7/c1-27(2)24(35(40)25(38)31-19-9-5-17(28)6-10-19)34(20-11-7-18(29)8-12-20)26(39)33(27)16-22(37)32-30-15-3-4-21-13-14-23(43-21)36(41)42/h3-15,24,40H,16H2,1-2H3,(H,31,38)(H,32,37)/b4-3-,30-15+/t24-/m1/s1",CC1([C@H](N(C(=O)N1CC(=O)N/N=C/C=C\\C2=CC=C(O2)[N+](=O)[O-])C3=CC=C(C=C3)Cl)N(C(=O)NC4=CC=C(C=C4)Cl)O)C,JTUXTPWYZXWOIB-VRRVKXBNSA-N,3,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
122173131,"(1R,14S,18R,20R,23S,28R,31R,34S)-28-[(2S)-2,3-Dihydroxy-2-methylpropyl]-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone",788.9,C35H48N8O11S,"InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/t15-,16+,17-,18+,22+,23+,24+,25+,26-,35-/m0/s1",C[C@H]1C(=O)N[C@@H]2CC3=C(NC4=CC=CC=C34)SC[C@H](C(=O)N5C[C@@H](C[C@@H]5C(=O)N1)O)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)C[C@@](C)(CO)O)C)[C@H](C)O,KPKZJLCSROULON-GUOUIOFESA-N,9,-1.7,12,NA,1,4,NA,15,NA,NA,632,NA,53,211,NA,790,NA,NA,4,32
122173139,"(2R)-7-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17+,19+,21-,22+,23+,24-,25+,26+,27-,28-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC(=C4C(=O)C[C@@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-KCVGLTHPSA-N,3,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
122173143,"[(2S,3R,4R,5R,6S)-6-[[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2S,4aR,6aS,6aR,6bR,8aS,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41-,42-,44-,45-,46-,47+,48+/m0/s1",C[C@H]1CC[C@]2(CC[C@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@@H]1C)C)C(=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-NLAFXVKJSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
122173146,"(1S,3S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30-/m0/s1",C[C@]12CC[C@@]34C[C@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-HQQXODGSSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
122173147,"[(1R,2S,3S,4S,5R,6R,7S,8S,9S,10R,13S,14S,16R,17R,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23-,24-,25+,26-,27-,28+,30+,31+,32+,33-/m0/s1",CC(=O)O[C@]12[C@H]3[C@H](C[C@@]([C@H]3OC(=O)C4=CC=CC=C4)([C@@H]([C@@H]1O)OC)O)[C@@]56[C@@H](C[C@@H]([C@]7([C@@H]5[C@H]([C@@H]2[C@H]6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-VRHUZESHSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
122173151,"Methyl (1R,3R,4aR,8R,8aR)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate",406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10-,11+,12-,13+,14-,16-,17+/m1/s1",C[C@@H]1[C@H]2[C@@H](C[C@@H](O1)O)C(=CO[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-NSEVSJITSA-N,3,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
122173153,"[(1R,2R,3R,6S,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate",496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12-,13?,14-,15-,16+,18-,19+,20-,21+,22-,23-/m0/s1",C[C@]12C[C@]3(C4C[C@]1([C@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@H]([C@@H](O6)CO)O)O)O)O,FCHVXNVDFYXLIL-AJWRTKPISA-N,3,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
122173154,"(2R,6E)-2,5-Dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11+/t12-,13-,16-,17-,19+,20+,21-,22-,23-,26-,27+/m1/s1",C1=CC(=CC=C1/C=C/C(=C\\2/C(=C(C(=O)[C@@](C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O,IAVUBSCVWHLRGE-IHOOSGMISA-N,3,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
122173155,"[(1R,2R,3R,4R,5R,6S,7R,8R,9S,10R,13R,16R,17R,18S)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,30-,31-,32-,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@H]1O)OC)O)[C@@]56[C@@H](CC[C@]7([C@H]5[C@@H]([C@@H]2[C@H]6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-QVDNLYELSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
122173162,"(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1R,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51+,52-,54-,55+,56-,57+,58-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@@H](O[C@@]78C[C@@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-LLRMDSFGSA-N,4,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
122173164,"(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9S,10R,12R,13S,14R,17S)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-BRAGFWJNSA-N,4,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
122173171,"(2S,3R,4S,5S,6R)-2-[4-[(3S,3As,6S,6aS)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30-,33+,34-/m1/s1",COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@@H]4CO[C@@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)OC,FFDULTAFAQRACT-CJCYJTSBSA-N,4,-1.4,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
122173175,"[(1R,2S,3S,4S,5R,6R,7S,8S,9S,10R,13S,14S,16R,17R,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24-,25-,26+,27-,28-,29+,31+,32+,33+,34-/m0/s1",CCN1C[C@]2([C@H](C[C@H]([C@]34[C@H]2[C@H]([C@H]([C@H]31)[C@]5([C@H]6[C@@H]4C[C@@]([C@H]6OC(=O)C7=CC=CC=C7)([C@@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-OORVQGODSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
122173176,"[(2S,3R,4R,5R,6S)-6-[[(2R,3R,4S,5R,6S)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2S,4aR,6aS,6aR,6bR,8S,8aS,9R,10R,11R,12aR,14bR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21-,23-,24+,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,44+,45-,46-,47+,48+/m0/s1",C[C@H]1CC[C@]2(CC[C@]3(C(=CC[C@@H]4[C@]3(C[C@@H]([C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@H]2[C@@H]1C)C)C(=O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-JTPDUAIASA-N,3,-1.2,5,1,NA,2,NA,7,1,NA,361,72,NA,144,NA,505,72,NA,5,16
122173177,"[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19-,21-,22-,25+,26-,27+,28-/m1/s1",CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-GBCWXVSRSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
122173183,"[(1R,2S,3R,5R,6R,8S)-6-Hydroxy-8-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18-,19-,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-IGKUOJJLSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
122173186,"(2R,3R,4R,4Ar,6aR,8aR,12aR,13R,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid",537.1,C30H45ClO6,"InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20+,21-,23-,27-,28-,29+,30-/m0/s1",C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H](C4=C2CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C,CWHJIJJSDGEHNS-KQXIVKJESA-N,4,5.1,2,NA,1,1,NA,5,NA,NA,166,NA,83,83,NA,416,NA,NA,4,9
122173189,"(2R,3R,4S,5S,6R)-2-[[(1S,3R,6R,8R,9R,11R,12S,14R,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,37-,38+,39-,40+,41-/m1/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@H](C([C@@H]5[C@@H](C[C@@H]4[C@@]1(C[C@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-MHXKEKGWSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
122173197,"[(1R,2R,4R,5R,6S,10R)-2-(Hydroxymethyl)-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate",512.5,C23H28O13,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17+,18+,19+,21+,22-,23-/m0/s1",COC1=C(C=CC(=C1)C(=O)O[C@@H]2[C@H]3C=CO[C@@H]([C@H]3[C@]4([C@@H]2O4)CO)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O,AKNILCMFRRDTEY-JUQRKNNKSA-N,4,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
122173214,"(4S,6R,7S,8R,13R,16S,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12?,13-,14?,15?,16-,17+,18-,19?,20?,21-,22+,23?,24+/m0/s1",CCN1C[C@]2(CC[C@@H](C34C2[C@H](C(C31)[C@]5([C@H]([C@@H](C6CC4C5[C@H]6O)OC)O)O)OC)O)COC,FPECZWKKKKZPPP-AQUPVBQJSA-N,1,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
122173226,EsculentosideA,827,C42H66O16,"InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32+,33+,34-,37-,38+,39+,40+,41-,42-/m1/s1",C[C@]1(CC[C@]2(CC[C@]3(C(=CC[C@@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@@H]6CO[C@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC,YRHWKFMGEDDGIJ-GHMGVQBRSA-N,1,0.8,1,NA,NA,NA,NA,2,NA,NA,78,NA,NA,NA,NA,157,NA,NA,2,3
122173240,"(2R,3R)-5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one",434.4,C21H22O10,"InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15+,17+,18+,19+,20-,21+/m0/s1",C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O,VQUPQWGKORWZII-UZFIDVBXSA-N,3,0.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
122173243,"(2'S,3S,5'S,6'R,8'R,11'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15-,16-,17-,19+,20+/m1/s1",CN1C[C@@]2([C@H]3[C@H]1[C@H]4C2C[C@H]([C@@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-OOJROTTOSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
122173247,"(1R,3S,6R,7R,8R,9S,10S,11S,13R,16R,17S)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11+,15+,17+,18+,19-,20+/m0/s1",C[C@H]1C(=O)O[C@H]2[C@@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@]6([C@H]([C@@H]5O)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,LMEHVEUFNRJAAV-QRZUNLMMSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
122173252,"[(2R,3S,4S,5R,6R)-6-[[(1R,2S,3S,5R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18-,19-,20-,21+,22-,25-,26-,27+,28+,29-,30-/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-NHNUMYDTSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
122173257,"[(2R,3R,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate",770.7,C35H46O19,"InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5-/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)/C=C\\C5=CC(=C(C=C5)O)O)O)O)O,YMWRMAOPKNYHMZ-JLJDZMKPSA-N,3,-1.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
122173268,"(2R,3R,4S,5R,6R)-2-[(2E,4R)-4-Hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",332.39,C16H28O7,"InChI=1S/C16H28O7/c1-9(2)4-5-11(18)10(3)6-7-22-16-15(21)14(20)13(19)12(8-17)23-16/h4,6,11-21H,5,7-8H2,1-3H3/b10-6+/t11-,12-,13+,14+,15-,16-/m1/s1",CC(=CC[C@H](/C(=C/CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)O)C,PBPYEEMQIFDGSQ-FZSUQPNESA-N,2,0.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
122174042,"[(2S,3S,4R,6S)-6-[(2R,3S,5R,6S)-6-[[(4R,5S,6S,9R,10R,11E,13E,16R)-4-Acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29?,30+,31-,34+,35?,36-,37-,38+,39+,40+,41+,42-/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](CC([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@@H](C([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-XWDXNDFASA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
122177132,Acein,933.1,C43H68N10O13,"InChI=1S/C43H68N10O13/c1-22(35(57)47-23(2)43(65)66)46-37(59)30(21-27-13-7-6-8-14-27)49-36(58)28(15-9-10-18-44)48-39(61)32(24(3)54)51-41(63)34(26(5)56)52-40(62)33(25(4)55)50-38(60)31-17-12-20-53(31)42(64)29-16-11-19-45-29/h6-8,13-14,22-26,28-34,45,54-56H,9-12,15-21,44H2,1-5H3,(H,46,59)(H,47,57)(H,48,61)(H,49,58)(H,50,60)(H,51,63)(H,52,62)(H,65,66)/t22-,23-,24+,25+,26+,28-,29-,30-,31-,32-,33-,34-/m0/s1",C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3)O,VFPBWEDFCUSZRJ-BRCVGTSGSA-N,1,-4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
122177529,Ococymosin,384.4,C22H24O6,"InChI=1S/C22H24O6/c1-6-7-13-8-17-22(27-11-26-17)18-12(2)19(28-20(13)18)14-9-15(23-3)21(25-5)16(10-14)24-4/h6,8-10,12,19H,1,7,11H2,2-5H3/t12-,19-/m0/s1",C[C@@H]1[C@H](OC2=C1C3=C(C=C2CC=C)OCO3)C4=CC(=C(C(=C4)OC)OC)OC,NURXSAWWSQDCDU-BUXKBTBVSA-N,4,4.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
122179370,Nodulisporiviridin G,340.4,C20H20O5,"InChI=1S/C20H20O5/c1-19-6-5-11(21)9-8-25-18(15(9)19)17(24)14-10-3-4-13(23)20(10,2)7-12(22)16(14)19/h8,10,12,22H,3-7H2,1-2H3/t10-,12-,19-,20-/m0/s1",C[C@]12CCC(=O)C3=COC(=C31)C(=O)C4=C2[C@H](C[C@]5([C@H]4CCC5=O)C)O,ZLLLRXUQFGPJIK-PBYSILGBSA-N,4,0.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
122197596,Epimedin A;,866.9,C41H54O20,"InChI=1S/C41H54O20/c1-16(2)7-12-20-22(56-37-30(50)28(48)26(46)23(14-42)57-37)13-21(44)24-27(47)34(32(58-33(20)24)18-8-10-19(54-6)11-9-18)59-39-41(5,36(53)25(45)17(3)55-39)61-38-31(51)29(49)35(52)40(4,15-43)60-38/h7-11,13,17,23,25-26,28-31,35-39,42-46,48-53H,12,14-15H2,1-6H3/t17-,23+,25-,26+,28-,29+,30+,31+,35-,36+,37+,38-,39-,40+,41+/m0/s1",C[C@H]1[C@@H]([C@H]([C@@]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)(C)O[C@H]6[C@@H]([C@H]([C@@H]([C@@](O6)(C)CO)O)O)O)O)O,HPHDHMHIZULNKR-IIBBTKLNSA-N,1,0.4,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
122198140,Revolution,770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24?,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40?,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H](C(/C=C/C=C/4\\COC\\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-VZYWDXMZSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
122201256,Cryptoechinuline B,687.9,C43H49N3O5,"InChI=1S/C43H49N3O5/c1-9-42(7,8)39-33(31-18-14-28(13-10-25(2)3)20-35(31)44-39)22-36-40(50)46-43(41(51)45-36)23-27(6)12-16-30(43)17-19-32-34(24-47)38(49)29(21-37(32)48)15-11-26(4)5/h9-12,14,16-22,24,27,30,44,48-49H,1,13,15,23H2,2-8H3,(H,45,51)(H,46,50)/b19-17+,36-22-/t27-,30-,43-/m0/s1",C[C@@H]1C[C@]2([C@@H](C=C1)/C=C/C3=C(C=C(C(=C3C=O)O)CC=C(C)C)O)C(=O)N/C(=C\\C4=C(NC5=C4C=CC(=C5)CC=C(C)C)C(C)(C)C=C)/C(=O)N2,DTORJNDWFNFRER-ZLCBMZTHSA-N,3,9.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
122214878,"3-[4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]propanal",444.4,C20H28O11,"InChI=1S/C20H28O11/c21-7-1-2-10-3-5-11(6-4-10)30-20-18(27)16(25)15(24)13(31-20)9-29-19-17(26)14(23)12(22)8-28-19/h3-7,12-20,22-27H,1-2,8-9H2/t12-,13+,14+,15+,16-,17-,18+,19-,20+/m0/s1",C1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)CCC=O)O)O)O)O)O)O,GAIXEGAUGSASLM-MAWXAGEGSA-N,1,-2.6,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,1,1
122216319,6-Sialyllactose,633.6,C23H39NO19,"InChI=1S/C23H39NO19/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-11(32)19(14(33)9(30)3-25)42-21-18(37)17(36)16(35)12(5-27)41-21/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39)/t8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,23+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O,MBSOBTIATUNICK-GIGDJUIZSA-N,1,-7.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
122223007,"8-(3,5-Dihydroxyphenoxy)-19-[2-[2-[2,4-dihydroxy-6-(2,4,6-trihydroxyphenoxy)phenoxy]-4,6-dihydroxyphenyl]-3,5-dihydroxyphenoxy]-10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-2,5,7,16,18-pentol",974.7,C48H30O23,"InChI=1S/C48H30O23/c49-15-1-16(50)3-21(2-15)65-43-28(61)12-24(57)38-39-33(68-47(38)43)14-35-46(40(39)64)71-48-44(29(62)13-30(63)45(48)70-35)67-32-10-19(53)5-23(56)37(32)36-22(55)4-18(52)9-31(36)66-42-27(60)8-20(54)11-34(42)69-41-25(58)6-17(51)7-26(41)59/h1-14,49-64H",C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=CC5=C(C(=C43)O)OC6=C(O5)C(=CC(=C6OC7=CC(=CC(=C7C8=C(C=C(C=C8OC9=C(C=C(C=C9OC1=C(C=C(C=C1O)O)O)O)O)O)O)O)O)O)O)O)O)O,ZIODPSDJZFPSFQ-UHFFFAOYSA-N,2,6.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
122225594,"N-[4-[(2-Amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide",477.5,C24H23N5O4S,"InChI=1S/C24H23N5O4S/c1-2-28-11-12-29(23(32)22(28)31)24(33)26-17-8-5-15(6-9-17)21(30)27-19-14-16(7-10-18(19)25)20-4-3-13-34-20/h3-10,13-14H,2,11-12,25H2,1H3,(H,26,33)(H,27,30)",CCN1CCN(C(=O)C1=O)C(=O)NC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=CC=CS4)N,BEGDSNMTPIBMSR-UHFFFAOYSA-N,1,2.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
122225697,Cranad-58,439.3,C24H28BF2N3O2,"InChI=1S/C24H28BF2N3O2/c1-5-30(6-2)24-16-11-20(18-28-24)10-15-23(32-25(26)27)17-22(31)14-9-19-7-12-21(13-8-19)29(3)4/h7-18H,5-6H2,1-4H3/b14-9+,15-10+,23-17+",B(O/C(=C/C(=O)/C=C/C1=CC=C(C=C1)N(C)C)/C=C/C2=CN=C(C=C2)N(CC)CC)(F)F,AWCMUISDOOGOHS-FMIMUOIESA-N,1,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
122232246,"1,5-Dihydroxy-3,7-dimethoxyxanthone",288.25,C15H12O6,"InChI=1S/C15H12O6/c1-19-7-3-9-14(18)13-10(16)4-8(20-2)6-12(13)21-15(9)11(17)5-7/h3-6,16-17H,1-2H3",COC1=CC2=C(C(=C1)O)OC3=CC(=CC(=C3C2=O)O)OC,CYQLCEQWHIINNK-UHFFFAOYSA-N,1,2.7,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
122232532,Hexapeptide,889.1,C49H72N6O9,"InChI=1S/C49H72N6O9/c1-13-63-41(57)27-25-37(31-35-22-18-15-19-23-35)51-45(61)48(9,10)54-42(58)38(28-32(2)3)52-40(56)26-24-36(30-34-20-16-14-17-21-34)50-44(60)49(11,12)55-43(59)39(29-33(4)5)53-46(62)64-47(6,7)8/h14-27,32-33,36-39H,13,28-31H2,1-12H3,(H,50,60)(H,51,61)(H,52,56)(H,53,62)(H,54,58)(H,55,59)/b26-24+,27-25+/t36-,37-,38+,39+/m1/s1",CCOC(=O)/C=C/[C@H](CC1=CC=CC=C1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/[C@H](CC2=CC=CC=C2)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C,RIEWOWODYLOQQT-ATSMSLOCSA-N,1,7,74,3,1,4,NA,34,1,NA,4171,169,56,225,NA,1916,56,NA,6,117
122361866,"(2R,3R,4S,5S,6R)-2-[[(3R,9R,12S,14R,16R)-14-Hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29-,30-,31?,32?,33+,34-,37-,38+,39?,40?,41-/m1/s1",C[C@]12CCC34C[C@@]35CCC(C(C5[C@@H](CC4[C@@]1(C[C@H](C2C6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-WPSLCFFUSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
122363667,"3beta-Angeloyloxy-8beta,10beta-dihydroxyeremophila-7(11)-en-12,8alpha-lactone",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-6-11(2)16(21)25-15-7-8-19(23)10-20(24)14(12(3)17(22)26-20)9-18(19,5)13(15)4/h6,13,15,23-24H,7-10H2,1-5H3/b11-6-/t13-,15-,18+,19-,20-/m0/s1",C/C=C(/C)\\C(=O)O[C@H]1CC[C@@]2(C[C@]3(C(=C(C(=O)O3)C)C[C@@]2([C@H]1C)C)O)O,WMGYLVZNPCNSGB-OLNKCVBMSA-N,1,2.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
122367407,Pseudellone C,517.6,C31H27N5O3,"InChI=1S/C31H27N5O3/c1-31(22-16-34-25-13-7-4-10-19(22)25,23-17-35-26-14-8-5-11-20(23)26)30(39)36-27(29(38)32-2)28(37)21-15-33-24-12-6-3-9-18(21)24/h3-17,27,33-35H,1-2H3,(H,32,38)(H,36,39)/t27-/m0/s1",CC(C1=CNC2=CC=CC=C21)(C3=CNC4=CC=CC=C43)C(=O)N[C@@H](C(=O)C5=CNC6=CC=CC=C65)C(=O)NC,YYJAIURBLXTPFP-MHZLTWQESA-N,3,4.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
122372049,14-O-Methylvernolide,376.4,C20H24O7,"InChI=1S/C20H24O7/c1-10(2)17(21)26-14-8-20-15(27-20)6-5-12(9-24-19(20)23-4)7-13-16(14)11(3)18(22)25-13/h7,13-16,19H,1,3,5-6,8-9H2,2,4H3/b12-7-/t13-,14+,15-,16+,19-,20-/m1/s1",CC(=C)C(=O)O[C@H]1C[C@]23[C@H](O2)CC/C(=C/[C@@H]4[C@@H]1C(=C)C(=O)O4)/CO[C@H]3OC,NNYNVKMUYGFMLS-PMJQYTNFSA-N,1,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
122372052,Vernomygdalin,278.3,C15H18O5,"InChI=1S/C15H18O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,7,9-12,16H,1,3,5-6H2,2H3/t7?,9-,10+,11+,12-,15+/m0/s1",CC1[C@@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@@H]3[C@H]2OC1=O)C=C)O,WTCWDHQLVIQMJY-URJLNCTBSA-N,1,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
122379748,Hyuganin E,420.4,C21H24O9,"InChI=1S/C21H24O9/c1-10(22)21(5,26)19(25)29-18-17(27-11(2)23)15-13(30-20(18,3)4)8-6-12-7-9-14(24)28-16(12)15/h6-10,17-18,22,26H,1-5H3/t10-,17-,18-,21-/m1/s1",C[C@H]([C@](C)(C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)O)O,SGTANOTWXUMDPU-BOEKQVJSSA-N,1,1.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
122382857,"[(1S,2R,3R,4S,7R,9S,11R,13R,16S)-4,13-Diacetyloxy-1-hydroxy-16-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate",811.9,C43H57NO14,"InChI=1S/C43H57NO14/c1-21(2)16-27(44-38(51)58-39(6,7)8)31(47)37(50)55-28-19-43(52)35(56-36(49)25-14-12-11-13-15-25)33-41(18-26(41)17-29-42(33,20-53-29)57-24(5)46)34(48)32(54-23(4)45)30(22(28)3)40(43,9)10/h11-15,21,26-29,31-33,35,47,52H,16-20H2,1-10H3,(H,44,51)/t26-,27+,28+,29-,31-,32-,33+,35-,41-,42+,43-/m1/s1",CC1=C2[C@H](C(=O)[C@]34C[C@H]3C[C@@H]5[C@]([C@H]4[C@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO5)OC(=O)C)OC(=O)C,PLQMDDPGMRXZEQ-GUFRPTMWSA-N,1,4.1,2,NA,1,NA,NA,NA,NA,NA,155,NA,78,NA,NA,NA,NA,NA,2,3
122389832,Acetylpuerarin,668.6,C33H32O15,"InChI=1S/C33H32O15/c1-15(34)41-14-26-30(45-18(4)37)32(46-19(5)38)33(47-20(6)39)31(48-26)27-25(44-17(3)36)12-11-23-28(40)24(13-42-29(23)27)21-7-9-22(10-8-21)43-16(2)35/h7-13,26,30-33H,14H2,1-6H3/t26-,30-,31+,32+,33+/m1/s1",CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C=CC3=C2OC=C(C3=O)C4=CC=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,LZYLMUTZAJLXLT-CRRVUOBJSA-N,3,2,2,NA,NA,1,NA,1,NA,NA,173,NA,NA,87,NA,87,NA,NA,3,4
122389845,Notoginsenoside Rb1,1109.3,C54H92O23,"InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48+,49+,51-,52+,53+,54-/m0/s1",CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C,GZYPWOGIYAIIPV-YSWUNMQASA-N,1,0.3,1,1,NA,NA,NA,1,NA,NA,91,91,NA,NA,NA,91,NA,NA,3,3
122391803,Triptofordin B1,478.6,C29H34O6,"InChI=1S/C29H34O6/c1-26(2)21-17-23(34-25(31)20-13-9-6-10-14-20)28(4)22(33-24(30)19-11-7-5-8-12-19)15-16-27(3,32)29(28,18-21)35-26/h5-14,21-23,32H,15-18H2,1-4H3/t21-,22+,23+,27+,28+,29+/m1/s1",C[C@@]1(CC[C@@H]([C@@]2([C@]13C[C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C5=CC=CC=C5)O,CYOADIGGOGPHKJ-APKWJLQYSA-N,1,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
122392260,"Methyl (1S,2R,5S,10S,11R,15S,16R,18R,21R)-18-cyano-1,2,8,8,15,20,20-heptamethyl-12,19-dioxo-17-oxahexacyclo[12.9.0.02,11.05,10.015,21.016,18]tricos-13-ene-5-carboxylate",521.7,C32H43NO5,"InChI=1S/C32H43NO5/c1-26(2)11-13-31(25(36)37-8)14-12-29(6)22(18(31)16-26)19(34)15-21-28(29,5)10-9-20-27(3,4)23(35)32(17-33)24(38-32)30(20,21)7/h15,18,20,22,24H,9-14,16H2,1-8H3/t18-,20-,22-,24+,28+,29+,30-,31-,32-/m0/s1",C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4([C@@H]6[C@@](O6)(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,ASJSNJHBCFJPLQ-PBQOOFGUSA-N,5,5.8,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
122393135,"Methyl (1S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13?,14?,19?,21-/m1/s1",CCC1CC2C[C@@]3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-WQZRPCBZSA-N,3,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
122397431,Gynosaponin TN-2,785,C42H72O13,"InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-34(50)32(48)30(46)25(54-37)19-52-36-33(49)31(47)29(45)21(3)53-36)22-12-15-41(8)28(22)23(43)17-27-39(6)18-24(44)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@](C)(CCC=C(C)C)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O)O)C)C)O)C)O)O)O)O)O)O,UWUZNWOONZAPGM-ZCSYAMIWSA-N,3,3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
122403175,"(1R,4Z,8S,10R,13E,15S,17S,18R)-4,8,13,18-Tetramethyl-9,16,19-trioxatetracyclo[13.4.0.01,18.08,10]nonadeca-4,13-dien-17-ol",334.4,C20H30O4,"InChI=1S/C20H30O4/c1-13-6-5-10-18(3)15(23-18)8-7-14(2)12-16-20(11-9-13)19(4,24-20)17(21)22-16/h6,12,15-17,21H,5,7-11H2,1-4H3/b13-6-,14-12+/t15-,16+,17+,18+,19+,20-/m1/s1",C/C/1=C/CC[C@]2([C@H](O2)CC/C(=C/[C@H]3[C@]4(CC1)[C@@](O4)([C@H](O3)O)C)/C)C,NPQGFYMXLKPQTD-HGICCSJZSA-N,1,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
122404566,"(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14Z,16Z,20R,21E,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10-,25-15+,30-14-,44-36+/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C\\C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N\\O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-SXFYLILTSA-N,6,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
122412735,"5-[4,6-Bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1,3,5-triazin-2-yl]-4-(difluoromethyl)pyridin-2-amine",445.5,C21H25F2N7O2,"InChI=1S/C21H25F2N7O2/c22-18(23)15-5-17(24)25-6-16(15)19-26-20(29-11-1-2-12(29)8-31-7-11)28-21(27-19)30-13-3-4-14(30)10-32-9-13/h5-6,11-14,18H,1-4,7-10H2,(H2,24,25)/t11-,12+,13-,14+",C1C[C@H]2COC[C@@H]1N2C3=NC(=NC(=N3)C4=CN=C(C=C4C(F)F)N)N5[C@@H]6CC[C@H]5COC6,UGDKPWVVBKHRDK-KPWCQOOUSA-N,4,2.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,1,1
122419159,Chembl4588443,400.4,C18H14F2N6OS,"InChI=1S/C18H14F2N6OS/c19-18(20)7-10(8-18)23-17(27)14-11-4-3-9(6-13(11)28-26-14)22-16-15-12(24-25-16)2-1-5-21-15/h1-6,10H,7-8H2,(H,23,27)(H2,22,24,25)",C1C(CC1(F)F)NC(=O)C2=NSC3=C2C=CC(=C3)NC4=NNC5=C4N=CC=C5,NWYHEWQGANWLFU-UHFFFAOYSA-N,3,3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
122490527,Elovanoid N32,500.8,C32H52O4,"InChI=1S/C32H52O4/c1-2-3-20-25-30(33)27-22-18-19-23-28-31(34)26-21-16-14-12-10-8-6-4-5-7-9-11-13-15-17-24-29-32(35)36/h3,10,12,16,18-23,27-28,30-31,33-34H,2,4-9,11,13-15,17,24-26,29H2,1H3,(H,35,36)/b12-10-,19-18+,20-3-,21-16-,27-22-,28-23+/t30-,31+/m0/s1",CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)O)O)O,HAGAAYCQMVSCFY-IORKINDHSA-N,5,9.2,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
122490529,Elovanoid N34,528.8,C34H56O4,"InChI=1S/C34H56O4/c1-2-3-22-27-32(35)29-24-20-21-25-30-33(36)28-23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-31-34(37)38/h3,12,14,18,20-25,29-30,32-33,35-36H,2,4-11,13,15-17,19,26-28,31H2,1H3,(H,37,38)/b14-12-,21-20+,22-3-,23-18-,29-24-,30-25+/t32-,33+/m0/s1",CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O)O)O,RELOZBYGQUUUEG-FMNPVTMVSA-N,4,10.3,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
122517441,(E)-2-Methoxy-4-(3-(4-methoxyphenyl) prop-1-en-1-yl)phenol,270.32,C17H18O3,"InChI=1S/C17H18O3/c1-19-15-9-6-13(7-10-15)4-3-5-14-8-11-16(18)17(12-14)20-2/h3,5-12,18H,4H2,1-2H3/b5-3+",COC1=CC=C(C=C1)C/C=C/C2=CC(=C(C=C2)O)OC,YXLMKJHTTWBHRD-HWKANZROSA-N,2,4.2,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
122630795,"(1R,2R)-2-[7-Chloro-2-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-4-oxopyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile",428.2,C17H10Cl2F3N5O,"InChI=1S/C17H10Cl2F3N5O/c18-11-1-2-14-24-9(7-26-13(19)5-12(25-26)17(20,21)22)4-15(28)27(14)16(11)10-3-8(10)6-23/h1-2,4-5,8,10H,3,7H2/t8-,10+/m0/s1",C1[C@H]([C@@H]1C2=C(C=CC3=NC(=CC(=O)N32)CN4C(=CC(=N4)C(F)(F)F)Cl)Cl)C#N,GPMGDUIAVSFGGH-WCBMZHEXSA-N,6,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
122677428,Unii-xna75ydv3F,1461.7,C71H100N18O16,"InChI=1S/C71H100N18O16/c1-10-38(7)59(70(104)81-50(61(74)95)25-41-12-18-46(90)19-13-41)88-67(101)53(27-43-16-22-48(92)23-17-43)84-66(100)55(30-56(73)93)86-69(103)58(37(5)6)87-62(96)40(9)80-57(94)33-77-64(98)51(24-36(3)4)83-65(99)52(26-42-14-20-47(91)21-15-42)85-71(105)60(39(8)11-2)89-68(102)54(29-45-32-76-35-79-45)82-63(97)49(72)28-44-31-75-34-78-44/h12-23,31-32,34-40,49-55,58-60,90-92H,10-11,24-30,33,72H2,1-9H3,(H2,73,93)(H2,74,95)(H,75,78)(H,76,79)(H,77,98)(H,80,94)(H,81,104)(H,82,97)(H,83,99)(H,84,100)(H,",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](CC5=CN=CN5)N,MDQMJABKOUZYGG-QZJYLVOGSA-N,5,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
122705814,"[[(2R,3R,4S,5S)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15+,16+,20+/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-MQHVKRHISA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
122705819,"[[(2R,3S,4R)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20?/m1/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-MWEGHMFOSA-N,7,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
122706103,N-(3-((Carboxymethyl)amino)-5-hydroxy-5-(hydroxymethyl)-2-methoxy-2-cyclohexen-1-ylidene)-L-serine,332.31,C13H20N2O8,"InChI=1S/C13H20N2O8/c1-23-11-7(14-4-10(18)19)2-13(22,6-17)3-8(11)15-9(5-16)12(20)21/h9,15-17,22H,2-6H2,1H3,(H,18,19)(H,20,21)/t9-,13-/m0/s1",COC1=C(C[C@@](CC1=NCC(=O)O)(CO)O)N[C@@H](CO)C(=O)O,HXQQNYSFSLBXQJ-ZANVPECISA-N,3,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
123132005,"2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 2-(3,4-dihydroxyphenyl)-3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, (E)-",610.5,C30H26O14,"InChI=1S/C30H26O14/c31-15-5-1-13(2-6-15)3-8-22(36)41-12-21-24(37)26(39)27(40)30(43-21)44-29-25(38)23-19(35)10-16(32)11-20(23)42-28(29)14-4-7-17(33)18(34)9-14/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-3+/t21-,24-,26+,27-,30?/m1/s1",C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O,NBAZENYUDPJQIH-UPJCVAPKSA-N,3,2.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
123133824,Icarrin,676.7,C33H40O15,"InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32?,33+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O,TZJALUIVHRYQQB-QRBCVLSMSA-N,3,1.7,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,NA,NA,NA,NA,NA,1,2
123133951,"(6S,7S)-7-[[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid",395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m0/s1",C=CC1=C(N2[C@H]([C@H](C2=O)NC(=O)/C(=N\\O)/C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-HWQDRANHSA-N,7,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
123133979,"Methyl (1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37?,38+,39+,42-,43+,44+,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9C7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-BZLVJNSESA-N,0,2.8,3,3,NA,NA,NA,2,NA,NA,182,182,NA,NA,NA,121,NA,NA,3,8
123134235,"2-[4-[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,7S,10R,14R,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24?,25-,26+,27?,28?,29?,30?,31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,54-,55+,56-,57-,58-/m0/s1",CC1C(C(C(C(O1)OC2C(C(COC2O[C@H]3CC[C@@]4(C5CC[C@@H]6C7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-PSGXGINWSA-N,5,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
123134263,"(3R,6R,9R,15R,18R,21R,24R,30R)-30-Ethyl-33-[(E,2S)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42?,43+,44+,45+,46+,47+,49+,50+,51?,52?/m0/s1",CC[C@@H]1C(=O)N(CC(=O)N([C@@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N(C(C(=O)N1)C([C@@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-SCYOXIPCSA-N,10,7.5,5,6,3,18,2,17,9,NA,187,225,112,674,75,637,337,NA,7,60
123134270,Cyclo[Abu-Sar-D-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44-,45+,46+,47+,49+,50+,51+,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-RYZPDLMBSA-N,9,7.5,23,5,6,33,NA,50,8,NA,1001,218,261,1436,NA,2176,348,NA,6,125
123134432,"(2S,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31+,33-,34-,35-,36+/m1/s1",CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-TXZQGQPKSA-N,4,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
123134611,"(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(2R,5S)-5-[(3S,5R)-5-[(2S,3S,5R,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid",725,C40H68O11,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35?,37-,38-,39-,40+/m0/s1",C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)C5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC,DANUORFCFTYTSZ-FBMOGUJMSA-N,5,5.5,8,NA,NA,8,NA,10,1,NA,471,NA,NA,471,NA,589,59,NA,4,27
123134657,"(7E,11S)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12?,13?,15?/m0/s1",C/C/1=C\\CCC2(C(O2)C3[C@@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-UHVINSGISA-N,8,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
123134749,"(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32?,33-,34-,35-,36-,37+,38?,39+,40+,41-,42+,43-,44-,45?/m0/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7C([C@H](C([C@H](O7)CO)O)O)O)C)C)OC1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,SORUXVRKWOHYEO-GBRHPWPWSA-N,1,0.7,2,6,NA,NA,NA,NA,NA,NA,153,459,NA,NA,NA,NA,NA,NA,2,8
123134853,"(3S,5R,8R,9R,10R,12R,13R,14R)-17-[(2R)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21-,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1",CC(=CCC[C@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-LPTJABRYSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
123135747,"(1S,7Z,10S,16Z)-7-Ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone",540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7-,16-6-/t15-,17-,19?,20?/m1/s1",C/C=C\\1/C(=O)NC(C(=O)O[C@H]/2CC(=O)NC(C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-OYTWCIJESA-N,9,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
123155011,Azo-stilbene,386.5,C28H22N2,InChI=1S/C28H22N2/c1-3-11-23(12-4-1)19-21-25-15-7-9-17-27(25)29-30-28-18-10-8-16-26(28)22-20-24-13-5-2-6-14-24/h1-22H,C1=CC=C(C=C1)C=CC2=CC=CC=C2N=NC3=CC=CC=C3C=CC4=CC=CC=C4,ZLPCVEVCHZENMS-UHFFFAOYSA-N,2,8.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
123744886,Bromo-2-deoxyuridine,307.1,C9H11BrN2O5,"InChI=1S/C9H11BrN2O5/c10-12-7(15)1-2-11(9(12)16)8-3-5(14)6(4-13)17-8/h1-2,5-6,8,13-14H,3-4H2/t5-,6+,8+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)N(C2=O)Br)CO)O,VVABURGTPJVRMI-SHYZEUOFSA-N,2,-0.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
123784707,"1-(2-(4-(2-Fluorobenzyl)piperazin-1-yl)acetyl)indoline-2,3-dione",381.4,C21H20FN3O3,"InChI=1S/C21H20FN3O3/c22-17-7-3-1-5-15(17)13-23-9-11-24(12-10-23)14-19(26)25-18-8-4-2-6-16(18)20(27)21(25)28/h1-8H,9-14H2",C1CN(CCN1CC2=CC=CC=C2F)CC(=O)N3C4=CC=CC=C4C(=O)C3=O,SBJPTTLWQANMJR-UHFFFAOYSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
123982004,"N-Hydroxy-3-(2-methyl-4-oxo-3-phenethyl-3,4-dihydro-quinazolin-7-yl)-acrylamide",349.4,C20H19N3O3,"InChI=1S/C20H19N3O3/c1-14-21-18-13-16(8-10-19(24)22-26)7-9-17(18)20(25)23(14)12-11-15-5-3-2-4-6-15/h2-10,13,26H,11-12H2,1H3,(H,22,24)",CC1=NC2=C(C=CC(=C2)C=CC(=O)NO)C(=O)N1CCC3=CC=CC=C3,NVEBAMFLYZFKKW-UHFFFAOYSA-N,2,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124077156,1-Benzyl-3-(2-hydroxyethyl)-N-[2-(3-pyridyl)ethyl]-3-pyrrolidinecarboxamide,353.5,C21H27N3O2,"InChI=1S/C21H27N3O2/c25-14-10-21(20(26)23-12-8-18-7-4-11-22-15-18)9-13-24(17-21)16-19-5-2-1-3-6-19/h1-7,11,15,25H,8-10,12-14,16-17H2,(H,23,26)",C1CN(CC1(CCO)C(=O)NCCC2=CN=CC=C2)CC3=CC=CC=C3,GEDCMGIFZWQXCT-UHFFFAOYSA-N,1,1.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124080945,"[(2R,3S,4S,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17R,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36+,37+,41-,52+,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-CXCYXKACSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
124081114,Capzimin,315.4,C15H13N3OS2,"InChI=1S/C15H13N3OS2/c19-15(17-5-4-13-16-6-7-21-13)11-8-10-2-1-3-12(20)14(10)18-9-11/h1-3,6-9,20H,4-5H2,(H,17,19)",C1=CC2=CC(=CN=C2C(=C1)S)C(=O)NCCC3=NC=CS3,MYNGHZGMRXNEEH-UHFFFAOYSA-N,2,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
124111565,Tolebrutinib,455.5,C26H25N5O3,"InChI=1S/C26H25N5O3/c1-2-23(32)29-16-6-7-19(17-29)30-22-14-15-28-25(27)24(22)31(26(30)33)18-10-12-21(13-11-18)34-20-8-4-3-5-9-20/h2-5,8-15,19H,1,6-7,16-17H2,(H2,27,28)/t19-/m1/s1",C=CC(=O)N1CCC[C@H](C1)N2C3=C(C(=NC=C3)N)N(C2=O)C4=CC=C(C=C4)OC5=CC=CC=C5,KOEUOFPEZFUWRF-LJQANCHMSA-N,5,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
124117357,"N-(5-Chloropyridin-2-yl)-2-((3,5-difluorophenethyl)amino)acetamide",325.74,C15H14ClF2N3O,"InChI=1S/C15H14ClF2N3O/c16-11-1-2-14(20-8-11)21-15(22)9-19-4-3-10-5-12(17)7-13(18)6-10/h1-2,5-8,19H,3-4,9H2,(H,20,21,22)",C1=CC(=NC=C1Cl)NC(=O)CNCCC2=CC(=CC(=C2)F)F,MQWIKNJATTZAPQ-UHFFFAOYSA-N,2,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
124117414,N-(3-Bromophenethyl)-2-((5-Chloropyridin-2-yl)amino)acetamide,368.65,C15H15BrClN3O,"InChI=1S/C15H15BrClN3O/c16-12-3-1-2-11(8-12)6-7-18-15(21)10-20-14-5-4-13(17)9-19-14/h1-5,8-9H,6-7,10H2,(H,18,21)(H,19,20)",C1=CC(=CC(=C1)Br)CCNC(=O)CNC2=NC=C(C=C2)Cl,PEOFCAIUELALCR-UHFFFAOYSA-N,2,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
124121348,Chembl4536806,400.9,C19H14ClFN4OS,"InChI=1S/C19H14ClFN4OS/c1-10-6-7-12(8-14(10)21)23-19-24-17-16(27-19)18(26)25(9-22-17)15-11(2)4-3-5-13(15)20/h3-9H,1-2H3,(H,23,24)",CC1=C(C(=CC=C1)Cl)N2C=NC3=C(C2=O)SC(=N3)NC4=CC(=C(C=C4)C)F,HLGMORDKLMTTGN-UHFFFAOYSA-N,3,5.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124201484,Cathedulin 5,1169.1,C59H64N2O23,"InChI=1S/C59H64N2O23/c1-29-30(2)49(65)80-46-44(77-31(3)62)48(81-51(67)34-18-14-13-15-19-34)58(28-76-50(66)35-20-16-22-60-26-35)47(82-54(70)55(6,7)83-33(5)64)43(79-52(68)36-24-38(72-10)42(74-12)39(25-36)73-11)40-45(78-32(4)63)59(58,57(46,9)71)84-56(40,8)27-75-53(69)37-21-17-23-61-41(29)37/h13-26,29-30,40,43-48,71H,27-28H2,1-12H3/t29-,30-,40+,43+,44-,45+,46?,47+,48-,56-,57-,58+,59-/m0/s1",C[C@H]1[C@@H](C(=O)OC2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)OC(=O)C(C)(C)OC(=O)C)COC(=O)C7=CN=CC=C7)OC(=O)C8=CC=CC=C8)OC(=O)C)C,QLSLPDXKDKRAGO-WPZOWBBQSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124201874,"(1R,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21Z,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32?,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(CC3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-FLJIQUHVSA-N,6,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
124202148,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-MONGDITLSA-N,0,-3.9,10,12,NA,2,NA,6,NA,NA,616,740,NA,123,NA,370,NA,NA,4,30
124220043,"(1S,2S,5S,8R,9S,10S,11R,15S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15?,16-,18+,19-,20+/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-UMXDBTPVSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
124221774,Khkilhrllqdss,1574.8,C69H119N23O19,"InChI=1S/C69H119N23O19/c1-9-38(8)55(92-59(101)42(16-11-13-21-71)81-63(105)48(26-39-29-76-33-79-39)84-56(98)41(72)15-10-12-20-70)67(109)89-47(25-37(6)7)62(104)87-49(27-40-30-77-34-80-40)64(106)82-43(17-14-22-78-69(74)75)57(99)85-46(24-36(4)5)61(103)86-45(23-35(2)3)60(102)83-44(18-19-53(73)95)58(100)88-50(28-54(96)97)65(107)90-51(31-93)66(108)91-52(32-94)68(110)111/h29-30,33-38,41-52,55,93-94H,9-28,31-32,70-72H2,1-8H3,(H2,73,95)(H,76,79)(H,77,80)(H,81,105)(H,82,106)(H,83,102)(H,84,98)(H,85,99)(H,86,103)(H,87,",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCCCN)N,FRVZEQOCTAZWJD-DUGWXHGNSA-N,1,-9.3,1,NA,NA,1,NA,NA,NA,NA,82,NA,NA,82,NA,NA,NA,NA,2,2
124222219,Ethyl 1-(6-chloro-1H-benzimidazol-2-yl)-4-hydroxy-5-oxo-2-phenyl-2H-pyrrole-3-carboxylate,397.8,C20H16ClN3O4,"InChI=1S/C20H16ClN3O4/c1-2-28-19(27)15-16(11-6-4-3-5-7-11)24(18(26)17(15)25)20-22-13-9-8-12(21)10-14(13)23-20/h3-10,16,25H,2H2,1H3,(H,22,23)",CCOC(=O)C1=C(C(=O)N(C1C2=CC=CC=C2)C3=NC4=C(N3)C=C(C=C4)Cl)O,RFUYYQHHBCYYRC-UHFFFAOYSA-N,1,4,2,1,NA,NA,NA,NA,NA,NA,182,91,NA,NA,NA,NA,NA,NA,2,3
124222256,"(2-Hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl) acetate",374.5,C22H30O5,"InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3",CC(=O)OC1CCC(C2C1(C(=O)CCC3C=C(C(C2)O)C(=O)C3=C)C)(C)C,NUUWPMNNBHROPI-UHFFFAOYSA-N,3,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
124222298,"2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, [2S-(2alpha,3E,4beta)]-; (2S,3E,4S)-5-Carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-acetic acid",390.34,C16H22O11,"InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)",CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O,PNMNSRMFRJNZFD-UHFFFAOYSA-N,2,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
124304713,"(2S,3S)-3,5,7-Trihydroxy-2-[(2R,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24+,25+/m1/s1",COC1=C(C=CC(=C1)[C@H]2[C@H](OC3=C(O2)C=C(C=C3)[C@H]4[C@@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O,SEBFKMXJBCUCAI-GATIMQMVSA-N,6,2.4,8,NA,NA,3,NA,4,NA,NA,496,NA,NA,186,NA,248,NA,NA,3,15
124328164,"5-((3S,8R,9S,10R,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21+,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O,MYEJFUXQJGHEQK-XSSFRCMRSA-N,5,1.9,4,NA,NA,NA,NA,NA,NA,NA,298,NA,NA,NA,NA,NA,NA,NA,1,4
124350893,(All-E)-Crocetin,328.4,C20H24O4,"InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9-,16-10+,17-13+,18-14-",C/C(=C\\C=C\\C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C=C/C=C(/C)\\C(=O)O,PANKHBYNKQNAHN-AWVVJTJESA-N,5,5.4,3,1,NA,NA,NA,2,NA,NA,260,87,NA,NA,NA,173,NA,NA,3,6
124362002,((Benzyloxy)carbonyl)-D-phenylalanyl-D-arginine,455.5,C23H29N5O5,"InChI=1S/C23H29N5O5/c24-22(25)26-13-7-12-18(21(30)31)27-20(29)19(14-16-8-3-1-4-9-16)28-23(32)33-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,27,29)(H,28,32)(H,30,31)(H4,24,25,26)/t18-,19-/m1/s1",C1=CC=C(C=C1)C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)OCC2=CC=CC=C2,XHGIWCXAACQYGK-RTBURBONSA-N,2,0.6,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
124385629,"(5S,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22-,24+,25-,28+,29+,30+/m1/s1",C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-XCCZAVEJSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
124427842,"(10S)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17+,19+,20-,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-ZZQHLXMVSA-N,5,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,1,2
124463365,"(1S,2R,4R,7E,11R)-4,8-Dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12+,13-,15-/m1/s1",C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@H](CC1)C(=C)C(=O)O3)C,KTEXNACQROZXEV-CMFZEQLMSA-N,7,2.3,NA,NA,NA,2,NA,4,1,NA,NA,NA,NA,116,NA,232,58,NA,3,7
124488037,"(2R,6R)-6-[(3S,5S,10S,12S,13R,14R,17R)-3,12-Dihydroxy-4,4,10,13,14-pentamethyl-7,11,15-trioxo-1,2,3,5,6,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid",530.6,C30H42O8,"InChI=1S/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19-20,25,33,36H,8-13H2,1-7H3,(H,37,38)/t14-,15-,17-,19-,20+,25-,28+,29+,30+/m1/s1",C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C,BTYTWXWAFWKSTA-UKJPEDCSSA-N,3,2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
124524676,"[(1S,2R,4S,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-2,3-dihydroxy-2-phenylpropanoate",319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t11?,12-,13-,14-,15+,17+/m0/s1",CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@](CO)(C4=CC=CC=C4)O,JEJREKXHLFEVHN-QOXOLHPCSA-N,4,0.6,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,NA,2,2
124527072,"(1S,3E)-3-[(2Z)-2-[(1R,3As,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol",412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12-,23-13+/t20-,21+,24+,25-,26+,28-/m1/s1",C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C/C=C/3\\C[C@H](CCC3=C)O)C,KJKIIUAXZGLUND-UURWAHJLSA-N,4,6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
124527305,(2R)-2-[[(2S)-5-(Diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoylamino]-3-phenylpropanoic acid,604.7,C27H44N10O6,"InChI=1S/C27H44N10O6/c1-16(2)21(23(40)34-18(15-38)10-6-12-32-25(28)29)37-22(39)19(11-7-13-33-26(30)31)35-27(43)36-20(24(41)42)14-17-8-4-3-5-9-17/h3-5,8-9,15-16,18-21H,6-7,10-14H2,1-2H3,(H,34,40)(H,37,39)(H,41,42)(H4,28,29,32)(H4,30,31,33)(H2,35,36,43)/t18-,19-,20+,21+/m0/s1",CC(C)[C@H](C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)N[C@H](CC1=CC=CC=C1)C(=O)O,SDNYTAYICBFYFH-UWHLTILDSA-N,4,-2.7,6,NA,NA,NA,NA,3,NA,NA,378,NA,NA,NA,NA,189,NA,NA,2,9
124544850,"(1R,3S,6R,7S,8S,9R,10S,11S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15-,17-,18+,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@@H]6O4)O)O,LMEHVEUFNRJAAV-WJHVHIKBSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
124604772,Chembl4524871,631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-DIMAMZENSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
124654198,"[2-[(1-Hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-2-oxoethyl]-triphenylphosphanium",475.6,C29H36N2O2P,"InChI=1S/C29H35N2O2P/c1-28(2)20-23(21-29(3,4)31(28)33)30-27(32)22-34(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,33H,20-22H2,1-4H3/p+1",CC1(CC(CC(N1O)(C)C)NC(=O)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C,MUJPIPJEIWERBK-UHFFFAOYSA-O,0,5.3,5,1,NA,4,NA,11,NA,NA,334,67,NA,267,NA,734,NA,NA,4,21
124708617,"(1R,2R,9S,13S,17S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one",264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17-/m0/s1",C1C[C@@H]2[C@H]3CCC[N@@+]4([C@H]3[C@@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-KAHWEZKRSA-N,10,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
124831709,Chembl4297061,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-XZHDXZNSSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
124839864,"(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27R,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1",CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C\\C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-UIXCWHRQSA-N,6,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
124870718,"(1R,4S,5'S,6R,6'S,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-LFOOHIAMSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
124870720,"(1S,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35+,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-TYECJXEWSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
124918412,"[(1R,2R,5R,7S,11R,12S,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1",C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](C=C[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-DIPXFXJQSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
124918436,"[(1S,3S,5Z,7R,11S,12S,13E,15S,17R,21R,23R,25S)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16?,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1",CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)C=CC([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,MJQUEDHRCUIRLF-JGGKDZLHSA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
124918602,"(4R,6R,8S)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/t9-,14+,15-/m1/s1",C[C@@H]1C[C@@H]2[C@@H](O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-TURNYIBQSA-N,5,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
125121616,"[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-ALJFZQNLSA-N,2,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
125286314,"N-[(4-Chloro-2-propan-2-yloxyphenyl)methyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine",393.9,C21H20ClN5O,"InChI=1S/C21H20ClN5O/c1-14(2)28-19-10-17(22)9-8-16(19)12-23-20-11-18(15-6-4-3-5-7-15)26-21-24-13-25-27(20)21/h3-11,13-14,23H,12H2,1-2H3",CC(C)OC1=C(C=CC(=C1)Cl)CNC2=CC(=NC3=NC=NN23)C4=CC=CC=C4,WBYNZQXAAWPAGR-UHFFFAOYSA-N,1,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
126456173,"(Z,2Z)-2-Hydroxyimino-6-methoxy-4-methyl-5-nitrohex-3-enamide",231.21,C8H13N3O5,"InChI=1S/C8H13N3O5/c1-5(3-6(10-13)8(9)12)7(4-16-2)11(14)15/h3,7,13H,4H2,1-2H3,(H2,9,12)/b5-3-,10-6-",C/C(=C/C(=N/O)/C(=O)N)/C(COC)[N+](=O)[O-],HCUOEKSZWPGJIM-XYWNUQEVSA-N,2,0.6,1,NA,NA,4,NA,NA,1,NA,67,NA,NA,268,NA,NA,67,NA,3,6
126456243,"3-[(2E,5Z)-2-[[3-(2-Carboxyethyl)-5-[(E)-[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7-,24-13-,27-14+,28-15+/t19-/m1/s1",CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C\\C3=C(C(=C(N3)/C=C/4\\C(=C/C)\\[C@H](C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,NNMALANKTSRILL-XWNNBVFOSA-N,3,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
126727509,"3,3',4',5-Tetrahydroxyflavone",286.24,C15H10O6,"InChI=1S/C15H10O6/c16-8-5-4-7(6-10(8)18)15-14(20)13(19)12-9(17)2-1-3-11(12)21-15/h1-6,16-18,20H",C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O,QVWHONFKZJFYTO-UHFFFAOYSA-N,2,2.5,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
126732726,"[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11?,14?,15?,16-,20?/m0/s1",CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-SRFCDHSPSA-N,8,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
126843179,ED-71; Edirol,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11-,23-12+/t20-,24-,25+,26-,27-,28-,30-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C/C=C/3\\C[C@H]([C@H]([C@@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-CXDXTUCNSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
126843213,H-DL-Phe-DL-Val-DL-Asn-DL-Gln-DL-His-DL-Leu-DL-Cys(1)-Gly-DL-Ser-DL-His-DL-Leu-DL-Val-DL-Glu-DL-Ala-DL-Leu-DL-Tyr-DL-Leu-DL-Val-DL-Cys(2)-Gly-DL-Glu-DL-Arg-Gly-DL-Phe-DL-Phe-DL-Tyr-DL-xiThr-DL-Asp-DL-Lys-DL-xiThr-OH.H-Gly-DL-xiIle-DL-Val-DL-Glu-DL-Gln-DL-Cys(3)-DL-Cys(1)-DL-xiThr-DL-Ser-DL-xiIle-DL-Cys(3)-DL-Ser-DL-Leu-DL-Tyr-DL-Gln-DL-Leu-DL-Glu-DL-Asn-DL-Tyr-DL-Cys(2)-DL-Asn-OH,5826,C256H381N65O79S6,InChI=1S/C256H381N65O79S6/c1-29-129(23)204(313-191(338)102-258)251(394)317-203(128(21)22)247(390)287-157(73-80-198(348)349)216(359)282-154(69-76-187(262)334)220(363)308-182-114-404-405-115-183-243(386)305-177(109-323)240(383)293-160(85-121(7)8)224(367)294-166(92-138-51-59-144(328)60-52-138)227(370)283-152(67-74-185(260)332)217(360)289-159(84-120(5)6)222(365)285-156(72-79-197(346)347)219(362)301-172(98-188(263)335)234(377)297-168(94-140-55-63-146(330)64-56-140)230(373)309-181(242(385)304-175(254(397)398)100-,CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)C(C)C)CC(C)C)CC8=CC=C(C=C8,WEDIKSVWBUKTRA-UHFFFAOYSA-N,6,-14.3,2,1,NA,NA,NA,NA,NA,NA,113,57,NA,NA,NA,NA,NA,NA,2,3
126843228,CID 126843228,528.78,C11H3Br4N3O2,"InChI=1S/C11H3Br4N3O2/c12-5-3-4(6(13)8(15)7(5)14)10(20)18(9(3)19)11-16-1-2-17-11/h1-2H,(H,16,17)",C1=CN=C(N1)N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br,ZQXVUBDNHQEMGO-UHFFFAOYSA-N,1,3.7,4,NA,NA,4,NA,14,1,NA,258,NA,NA,258,NA,902,64,NA,4,23
126963444,"2-Amino-4,6-dimethyl-3-oxo-9-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,6R,7R,10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37-,42-,43-,44+,45-,48+,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,RJURFGZVJUQBHK-VGMHSMFJSA-N,10,3.8,16,1,3,9,NA,31,2,NA,705,44,132,397,NA,1366,88,NA,6,62
126963478,"4-Oxo-4-[[(1R,4R,5R,8R,9S,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11+,12-,13-,16+,17-,18-,19-/m1/s1",C[C@@H]1CC[C@@H]2[C@@H]([C@H](O[C@H]3[C@@]24[C@@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-DRVUCALVSA-N,10,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
126963628,"1-O-[(2S,3R,4R,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 16-O-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate",977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,41-,42-,43+,44?/m1/s1",CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O,SEBIKDIMAPSUBY-BQLQIWFESA-N,10,-2.5,42,6,1,19,NA,43,4,NA,2477,354,59,1121,NA,2536,236,NA,6,115
126963722,"4-[(1R,2S,8R,17R,19R)-12-Hydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid",628.7,C38H44O8,"InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/t23-,27+,36+,37-,38+/m0/s1",CC(=CCC[C@@]1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)O[C@@]45[C@@H]6C[C@H](C=C4C3=O)C(=O)[C@@]5(OC6(C)C)CC=C(C)C(=O)O)O)C)C,GEZHEQNLKAOMCA-PYBPNUNASA-N,4,7.3,NA,NA,1,NA,NA,3,NA,NA,NA,NA,63,NA,NA,188,NA,NA,2,4
126968501,"[2-[(8R,9S,10R,13S,14S,17R)-11,17-Dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13?,16-,17+,19?,21-,22+,23+,24+/m1/s1",CC1C[C@@H]2[C@@H]3CC[C@@]([C@]3(CC([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,PLBHSZGDDKCEHR-FMISZETNSA-N,6,2.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,1,4
126968516,25-Hydroxy Vitamin D2,412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/t20-,21+,24-,25-,26-,28-/m1/s1",C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2[C@@]1(CCCC2=CC=C3C[C@@H](CCC3=C)O)C,KJKIIUAXZGLUND-NLAOAMEXSA-N,5,6,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
126968520,"(6As,9R)-9-(methylsulfinylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline",330.5,C19H26N2OS,"InChI=1S/C19H26N2OS/c1-3-7-21-11-13(12-23(2)22)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16?,18+,23?/m1/s1",CCCN1C[C@@H](CC2[C@@H]1CC3=CNC4=CC=CC2=C34)CS(=O)C,WOIHSNDTPKFAJW-IVZMOJJSSA-N,2,2.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
126968545,"(8S,10R,13S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one",312.4,C21H28O2,"InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17?,18-,19?,20-,21-/m0/s1",CC[C@]12CCC3[C@@H](C1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,WWYNJERNGUHSAO-YHKGGNDHSA-N,10,3.3,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,124,62,NA,2,3
126968616,"(3R,8R,10R,13R)-2,2,3,4,4,6-Hexadeuterio-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol",392.7,C27H46O,"InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22-,23?,24?,25?,26+,27-/m1/s1/i9D,13D2,17D2,21D",[2H]C1=C2[C@](CC([C@@](C2([2H])[2H])([2H])O)([2H])[2H])(C3CC[C@]4(C([C@H]3C1)CCC4C(C)CCCC(C)C)C)C,HVYWMOMLDIMFJA-YWNNABFWSA-N,1,8.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
126968846,"(2S,3S,4S,5S,6R)-2-[4-[6-[3,5-Dimethoxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22+,23-,24-,25+,26-,27+,28+,29?,30?,33+,34-/m1/s1",COC1=CC(=CC(=C1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)O[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)OC,FFDULTAFAQRACT-AODSABMVSA-N,4,-1.4,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
126968903,"(1R,3R,6S,7S,8S,9R,10S,13S,16R,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9-,10+,11+,15-,17?,18-,19+,20+/m0/s1",C[C@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-CMFWSZKVSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
126968937,"(2R,3R,4S,5R,6R)-2-[[(3R,9R,12S,14R,15S,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+,26+,27+,28+,29+,30-,31-,32?,33+,34-,37-,38+,39-,40?,41-/m1/s1",C[C@]12CCC34C[C@@]35CCC(C(C5[C@@H](CC4[C@@]1(C[C@H]([C@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-CKXKDOOASA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
126968951,Ethyl 2-[[1-cyclohexyl-2-[(2R)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate,473.6,C24H35N5O5,"InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21?/m1/s1",CCOC(=O)CNC(C1CCCCC1)C(=O)N2CC[C@@H]2C(=O)NCC3=CC=C(C=C3)C(=NO)N,ZXIBCJHYVWYIKI-YMBRHYMPSA-N,5,2.2,NA,1,NA,1,NA,NA,NA,NA,NA,61,NA,61,NA,NA,NA,NA,2,2
126968982,"delta8,9-Dehydro Estrone",268.3,C18H20O2,"InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14?,16-,18+/m1/s1",C[C@]12CCC3C(=CCC4=C3C=CC(=C4)O)[C@H]1CCC2=O,WKRLQDKEXYKHJB-FLSRDWRNSA-N,1,2.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
126969097,"[(2S,3S,4R,6S)-6-[(2R,3S,4R,5S,6S)-6-[[(4R,5S,6R,7R,9R,10R,16R)-4-Acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36+,37-,38-,39+,40+,41+,42-/m1/s1",C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@H]([C@H]([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-QVGPRFTBSA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
126969212,"(1R,9S,12S,13R,14S,17R,21S,23S,24R,25R,27R)-12-[1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37+,38+,39+,43+/m0/s1",CC[C@@H]1C=C(C[C@@H](C[C@@H]([C@@H]2[C@@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=C[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)C)O)C)OC)OC)C)C,KASDHRXLYQOAKZ-YEVXOFILSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
126969512,20(R)-Protopanaxadiol,460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24-,25-,27-,28+,29-,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-JPSMCUKQSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
126969738,"(1R,2R,3R,6S,8R,12R,13S,15R,16S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione",410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11-,12?,13+,14+,15+,17+,18-,19-,20-/m1/s1",CC1=CC(=O)[C@@H]([C@]2([C@@H]1C[C@H]3[C@]45C2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-XVWKGPKBSA-N,3,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
126969968,"(8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-Ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione",426.7,C29H46O2,"InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25-,28-,29-/m1/s1",CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C,UVFOCYGYACXLAY-WIZYNOPZSA-N,3,8.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
127021051,H-Tyr-Gly-Arg-Lys-Lys-Arg-Arg-Gln-Arg-Arg-Arg-Lys-Gln-Ile-Glu-Ile-Lys-Lys-Phe-Lys-OH,2703.3,C119H212N46O26,InChI=1S/C119H212N46O26/c1-5-67(3)93(111(188)160-78(34-14-20-56-124)100(177)152-77(33-13-19-55-123)106(183)163-88(65-69-28-8-7-9-29-69)110(187)162-87(113(190)191)35-15-21-57-125)165-109(186)86(48-51-92(170)171)161-112(189)94(68(4)6-2)164-108(185)85(47-50-90(128)168)159-99(176)76(32-12-18-54-122)151-101(178)79(37-23-59-142-115(131)132)154-103(180)81(39-25-61-144-117(135)136)155-104(181)82(40-26-62-145-118(137)138)157-107(184)84(46-49-89(127)167)158-105(182)83(41-27-63-146-119(139)140)156-102(179)80(38-24-60-,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)N,ALNCFPIRTLVJPY-LJFAJSDSSA-N,2,-14.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
127046129,"(1R,2R)-2-[7-[[5-Chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]cyclopropane-1-carbonitrile",467.8,C16H8ClF6N5OS,"InChI=1S/C16H8ClF6N5OS/c17-10-3-9(15(18,19)20)26-27(10)5-7-2-11(29)28-12(8-1-6(8)4-24)13(16(21,22)23)30-14(28)25-7/h2-3,6,8H,1,5H2/t6-,8+/m0/s1",C1[C@H]([C@@H]1C2=C(SC3=NC(=CC(=O)N23)CN4C(=CC(=N4)C(F)(F)F)Cl)C(F)(F)F)C#N,FTIBNGABJNFFAI-POYBYMJQSA-N,6,2.8,3,NA,NA,NA,NA,1,NA,NA,279,NA,NA,NA,NA,93,NA,NA,2,4
127048052,Splendamide,461.1,C18H11Br2N3O2,"InChI=1S/C18H11Br2N3O2/c19-9-1-3-11-13(7-21-15(11)5-9)17(24)23-18(25)14-8-22-16-6-10(20)2-4-12(14)16/h1-8,21-22H,(H,23,24,25)",C1=CC2=C(C=C1Br)NC=C2C(=O)NC(=O)C3=CNC4=C3C=CC(=C4)Br,NQBSXLYLOWVOEF-UHFFFAOYSA-N,3,4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
127258928,"[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",828.8,C37H48O21,"InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5+",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O,KZLDMAIXPXOZCX-VMPITWQZSA-N,1,-1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129009843,BODIPY TR Ceramide,705.7,C39H50BF2N3O4S,"InChI=1S/C39H50BF2N3O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-37(47)34(28-46)43-39(48)29-49-33-22-18-30(19-23-33)35-24-20-31-27-32-21-25-36(38-17-15-26-50-38)45(32)40(41,42)44(31)35/h14-27,34,37,46-47H,2-13,28-29H2,1H3,(H,43,48)",[B-]1(N2C(=CC=C2C3=CC=CS3)C=C4[N+]1=C(C=C4)C5=CC=C(C=C5)OCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O)(F)F,LPWUXSZWMANKGU-UHFFFAOYSA-N,1,NULL,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129009869,Artemether (SM-224),298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,14-,15+,16+/m0/s1",C[C@H]1CC[C@H]2[C@@H]([C@H](O[C@@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-RDAPPBCGSA-N,10,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
129009911,"4-Oxo-4-[[(1R,4S,5S,8S,9S,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12-,13-,16-,17-,18+,19+/m0/s1",C[C@H]1CC[C@H]2[C@@H]([C@H](O[C@@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-PNDUOAGUSA-N,6,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
129009913,"(2S,4R)-N-[(1R)-2-Chloro-1-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12+,13+,14-,15-,16-,18+/m1/s1",CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)SC)O)O)O)C(C)Cl,KDLRVYVGXIQJDK-NQQGAZBYSA-N,10,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
129009934,"Methyl (9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39-,42-,43+,44?,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-HAVDPRAOSA-N,10,3.7,13,3,NA,5,NA,14,1,NA,565,130,NA,217,NA,608,43,NA,5,36
129009962,Decanoyl-Trp-D-Asn-Asp-Thr(1)-Gly-D-Orn-Asp-Ala-Asp-Gly-D-Ser-Glu(3S-Me)-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-VAJASXOXSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
129009973,"Saxagliptin (BMS-477118,Onglyza)",315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14-,15-,17?,18?/m1/s1",C1[C@@H]2C[C@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-BBIKMUCQSA-N,10,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
129009974,Cyclo[Abu-Sar-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-D-N(Me)Leu-D-N(Me)Val-D-N(Me)Bmt(E)],1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47-,49+,50-,51-,52-/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-ONJQHLSTSA-N,10,7.5,53,10,18,43,2,99,14,NA,2199,415,747,1784,83,4107,581,NA,7,239
129010000,"(1R,4S,5S,8S,9S,12S,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10-,11-,13+,14+,15+/m0/s1",C[C@H]1CC[C@H]2[C@@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C,BLUAFEHZUWYNDE-KNAQKBOSSA-N,6,2.8,16,5,1,2,NA,17,NA,NA,724,226,45,90,NA,769,NA,NA,5,41
129010007,"(2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23-,24-,25+,26+,27+,28+/m0/s1",C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O,QUQPHWDTPGMPEX-REDIAKJPSA-N,6,-1.1,29,8,4,11,NA,41,1,NA,1606,443,221,609,NA,2270,55,NA,6,94
129010022,"(1R,9S,12S,13R,14S,17R,18E,21S,23S,24S,25S,27R)-12-[(E)-1-[(1R,3R,4R)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31+,32-,33-,35+,36-,37-,38+,39-,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-RNZHFBRZSA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
129010024,Schembl22651301,645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8-,9-,10-,11+,12+,13+,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+/m0/s1",C[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@@H]4O)O)O)CO,XUFXOAAUWZOOIT-PCKYEMPFSA-N,10,-8.5,23,8,NA,NA,NA,13,NA,1,1174,408,NA,NA,NA,664,NA,51,4,45
129010043,"[(1R,2S,3R,5R,6R,8R)-6-Hydroxy-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20-,21+,22-,23+/m1/s1",C[C@@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-DZTHUXFRSA-N,5,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
129010061,"[(4E,6E,8S,9S,10E,12R,13R,14R,16S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9+,18-13+/t15-,17+,22-,23+,24+,26-/m0/s1",C[C@@H]1C[C@H]([C@@H]([C@@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-ZOYSHEHLSA-N,5,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
129010073,"(1S,3R,6S,8S,10S,12S,13S,16R,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8-,9+,10+,11-,15-,17?,18?,19+,20-/m0/s1",C[C@H]1C(=O)O[C@@H]2[C@]1([C@]34C(=O)O[C@@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-DJCNAJSISA-N,4,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
129010090,"(1R,3R,6S,8S,10R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11-,15+,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3(C2)C6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-VTPWKYHPSA-N,3,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
129010093,"(2S)-7-[(2S,3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one",580.5,C27H32O14,"InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O,DFPMSGMNTNDNHN-OHQIONLKSA-N,6,-0.5,23,7,5,10,NA,40,NA,NA,1315,400,286,572,NA,2286,NA,NA,5,85
129010096,"(1R,5S,8S,9S,10R,11R,15S,18R)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11?,12-,13+,15+,16+,18-,19+,20+/m0/s1",CC1(CC[C@@H]([C@@]23[C@@H]1[C@H]([C@]([C@@]45C2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-QVKMGZASSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
129010100,"(2R,3S,4S,5S,6R)-2-[[(1R,3R,6S,8R,9S,11S,12S,14S,15S,16R)-14-Hydroxy-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,34+,37+,38-,39-,40+,41+/m0/s1",C[C@]12CC[C@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@H]2[C@@]6(CC[C@@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O,QMNWISYXSJWHRY-LIUCSYQYSA-N,3,1.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
129010317,3-(4-Methoxyphenyl)-N-[1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[2-[(2-morpholin-4-ylacetyl)amino]propanoylamino]propanamide,580.7,C31H40N4O7,"InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21?,25?,26?,31-/m0/s1",CC(C(=O)NC(CC1=CC=C(C=C1)OC)C(=O)NC(CC2=CC=CC=C2)C(=O)[C@@]3(CO3)C)NC(=O)CN4CCOCC4,WQAVPPWWLLVGFK-OTXWCXORSA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
129010512,Dihexa,504.7,C27H44N4O5,"InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1",CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCCCC(=O)N,XEUVNVNAVKZSPT-JTJYXVOQSA-N,4,2.3,3,2,NA,1,NA,2,NA,NA,263,175,NA,88,NA,175,NA,NA,4,8
129011241,beta-Galactosidase stain,567.6,C31H34FNO8,"InChI=1S/C31H34FNO8/c1-3-33(4-2)18-9-10-21-24(13-18)39-29-19(14-32)23(40-30-28(37)27(36)26(35)25(15-34)41-30)12-11-22(29)31(21)20-8-6-5-7-17(20)16-38-31/h5-13,25-28,30,34-37H,3-4,14-16H2,1-2H3/t25?,26-,27+,28?,30+,31?/m0/s1",CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C(=C(C=C4)O[C@H]5C([C@@H]([C@H](C(O5)CO)O)O)O)CF)C6=CC=CC=C6CO3,SVEDIEUQTRCORD-CEHXFHEISA-N,1,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
129012189,Dtxsid201015547,622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17+/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C\\C(=C\\[C@H]([C@H]1O)C)\\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-DYKYWCSGSA-N,5,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
129045720,"(2-Chloro-4-phenoxyphenyl)(4-(((3R,6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7h-pyrrolo[2,3-d]pyrimidin-5-yl)methanone",478.9,C25H23ClN4O4,"InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1",C1C[C@H](OC[C@@H]1NC2=NC=NC3=C2C(=CN3)C(=O)C4=C(C=C(C=C4)OC5=CC=CC=C5)Cl)CO,JSFCZQSJQXFJDS-QAPCUYQASA-N,6,4.3,1,1,NA,NA,NA,NA,NA,NA,79,79,NA,NA,NA,NA,NA,NA,2,2
129188389,OC1=CC=C2C(=CC(OC2=C1O)=O)Cnc,221.21,C11H11NO4,"InChI=1S/C11H11NO4/c1-12-5-6-4-9(14)16-11-7(6)2-3-8(13)10(11)15/h2-4,12-13,15H,5H2,1H3",CNCC1=CC(=O)OC2=C1C=CC(=C2O)O,ADYQEJMDLBPTFX-UHFFFAOYSA-N,4,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
129257213,3beta-OH,301.5,C20H31NO,"InChI=1S/C20H31NO/c1-19-9-7-15(22)11-13(19)3-5-16-17-6-4-14(12-21)20(17,2)10-8-18(16)19/h13-18,22H,3-11H2,1-2H3/t13-,14-,15+,16?,17?,18?,19+,20-/m1/s1",C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4(C3CC[C@@H]4C#N)C)O,DVTDUTYENPZLFP-FXEFULGUSA-N,4,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
129285824,"2-Pyridinecarbonitrile, 6-(2,3-dihydro-2-methyl-3-oxo-1H-isoindol-5-yl)-5-[1-[(1-methylcyclopentyl)methyl]-1H-pyrazol-4-yl]-",411.5,C25H25N5O,"InChI=1S/C25H25N5O/c1-25(9-3-4-10-25)16-30-15-19(13-27-30)21-8-7-20(12-26)28-23(21)17-5-6-18-14-29(2)24(31)22(18)11-17/h5-8,11,13,15H,3-4,9-10,14,16H2,1-2H3",CC1(CCCC1)CN2C=C(C=N2)C3=C(N=C(C=C3)C#N)C4=CC5=C(CN(C5=O)C)C=C4,PREPVVXBTJBVOZ-UHFFFAOYSA-N,2,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129316177,"(2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6S)-6-[(1S,2R,3R,4R,5'S,6S,7S,8S,9R,12R,13R,15S,16S,18R)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m0/s1",C[C@H]1CC[C@]2([C@H]([C@@H]3[C@@H](O2)[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H]6[C@]5(C[C@@H]([C@H](C6)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-RYVHXNAXSA-N,6,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
129316454,"PF-06827443, >=98% (Hplc)",404.5,C24H24N2O4,"InChI=1S/C24H24N2O4/c1-15-8-19-11-26(22-6-7-29-13-23(22)27)24(28)20(19)10-18(15)9-16-2-4-17(5-3-16)21-12-30-14-25-21/h2-5,8,10,12,14,22-23,27H,6-7,9,11,13H2,1H3/t22-,23-/m0/s1",CC1=CC2=C(C=C1CC3=CC=C(C=C3)C4=COC=N4)C(=O)N(C2)[C@H]5CCOC[C@@H]5O,RBMHKFVYRIRMOG-GOTSBHOMSA-N,6,2.7,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
129316581,"(1S,4Ar,5R,8aS)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",362.5,C21H30O5,"InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17?,20-,21+/m1/s1",C[C@]12CCC[C@]([C@H]1CCC(=C)[C@H]2CCC3=CC(OC3=O)OC)(C)C(=O)O,OREKSZUASHFFQA-VLNCIODFSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129316627,"(4R)-4-(Carboxymethyl)-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid",390.34,C16H22O11,"InChI=1S/C16H22O11/c1-2-6-7(3-10(18)19)8(14(23)24)5-25-15(6)27-16-13(22)12(21)11(20)9(4-17)26-16/h2,5,7,9,11-13,15-17,20-22H,3-4H2,1H3,(H,18,19)(H,23,24)/t7-,9?,11?,12?,13?,15?,16?/m1/s1",CC=C1[C@H](C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC(=O)O,PNMNSRMFRJNZFD-MDHXGJLRSA-N,2,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
129316758,"(1R,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5?,6?,7?,8?,9?,10?,11?,15?,17?,18?,19-,20-/m1/s1",CC1C(=O)OC2[C@]1([C@@]34C(=O)OC5C3(C2O)C6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O,AMOGMTLMADGEOQ-RFFONFJBSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
129316759,Choglou Sapoi I,855,C44H70O16,"InChI=1S/C44H70O16/c1-19-8-13-44(53-18-19)20(2)30-27(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)55-41-38(59-39-35(51)33(49)31(47)21(3)54-39)36(52)37(29(17-46)57-41)58-40-34(50)32(48)28(16-45)56-40/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19?,20?,21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44+/m0/s1",CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1,LRRDDWMXYOSKIC-GJAFGZJPSA-N,3,1.5,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
129316806,"(4As,6aS,6aS,6bR,8aS,9R,12aR,14bR)-10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21?,23-,24?,25+,26+,27?,28?,29?,30?,31?,32?,33?,34?,37+,38+,39-,40-,41+/m1/s1",CC1C(C(C(C(O1)OC2C(C(COC2OC3CC[C@]4([C@@H]([C@]3(C)CO)CC[C@@]5([C@H]4CC=C6[C@]5(CC[C@@]7([C@@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-JAVOQYPHSA-N,4,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
129316819,"Dimethyl (2R,6R,14S,23R,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate",794.9,C44H50N4O10,"InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27?,29-,32-,35?,36?,39+,40+,41-,42-,43+,44+/m1/s1",CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@H](C2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8[C@](CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC,QZRIMAMDGWAHPQ-LRSWLRLLSA-N,3,3.7,1,NA,2,2,NA,2,NA,NA,78,NA,155,155,NA,155,NA,NA,4,7
129316822,"2-[[(3R,12S,16R)-14-Hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,37-,38+,39-,40?,41-/m1/s1",C[C@]12CCC34C[C@@]35CCC(C(C5C(CC4[C@@]1(CC(C2[C@]6(CCC(O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O,QMNWISYXSJWHRY-QYDFAZIYSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
129316828,"(1R,2R,8S,9S,11S,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12?,13+,15+,16?,18+,19-,20-/m1/s1",CC1(CCC([C@@]23[C@H]1C([C@]([C@@]45[C@@H]2CCC([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-BKIYQUKPSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
129316829,"[(2S,3R,6R,8S)-6-Hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12?,13?,14?,15?,16?,18?,19?,20-,21-,22+,23-/m0/s1",C[C@]12C[C@@]3(C4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O,YKRGDOXKVOZESV-QJYRDPBJSA-N,6,-1,24,7,2,18,NA,30,1,NA,1401,409,117,1051,NA,1751,58,NA,6,82
129316835,"(1R,2S,9R,17S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one",264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12-,13+,15+,17?/m1/s1",C1C[C@H]2[C@H]3CCC[N+]4([C@H]3[C@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-GCUFMQDNSA-N,10,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
129316837,"Methyl (4aR,7aR)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12?,13?,14?,16?,17?/m0/s1",COC(=O)C1=COC([C@@H]2[C@H]1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O,IBFYXTRXDNAPMM-YFAICUPXSA-N,4,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
129316841,"(8R,9R,10R,14S)-17-[(2R)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23-,24?,25?,27+,28-,29+,30-/m1/s1",CC(=CCC[C@](C)(C1CC[C@]2(C1C(C[C@H]3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-AGOYVSPASA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
129316846,"2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(4S,6R,8R,9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19?,20-,21?,22?,23?,24?,25-,26?,27?,28-,29?,30?,31?,32?,33?,34?,35?,36?,37-,38-,39+/m0/s1",CC1CC[C@@]2(C([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC[C@@H]6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1,MMTWXUQMLQGAPC-NLOUOZIGSA-N,4,3.3,1,1,NA,NA,NA,1,NA,NA,77,77,NA,NA,NA,77,NA,NA,3,3
129316852,"Methyl (4R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/t14-,18?,20?,21?,22?,24?,25?/m1/s1",CC=C1[C@H](C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-WFKLAPDQSA-N,4,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
129316856,"(1R)-1,3-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19?,20?,23?,25-/m1/s1",C1C(C(C(C[C@]1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O,YDDUMTOHNYZQPO-HNVAYXLOSA-N,4,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
129316868,"2-[[(1R,2S,6R)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7+,8?,9?,10?,11?,12?,13?,14?,15-/m1/s1",C1=COC([C@@H]2[C@@H]1C(C3[C@@]2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O,LHDWRKICQLTVDL-AOOKONQDSA-N,4,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
129316869,"(1R,7S,11S,13R,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7?,8?,9?,10-,11?,15?,17-,18+,19-,20-/m1/s1",CC1C(=O)O[C@H]2[C@]1([C@@]34C(=O)OC5[C@]3(C2)[C@@]6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O,FPUXKXIZEIDQKW-VRUCDQLASA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
129316870,"(1R,7S,11R,13R,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6?,7?,8?,9?,10?,11-,15?,17+,18+,19-,20-/m1/s1",CC1C(=O)O[C@H]2[C@]1([C@@]34C(=O)OC5[C@]3(C2O)[C@@]6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O,SQOJOAFXDQDRGF-WZWXTHJGSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
129316882,"(4As,6aR,6aS,8aR,12aS,14aS,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24?,27+,28+,29+,30-/m1/s1",C[C@]12CCC(C[C@@H]1[C@@]3(CC[C@H]4[C@]5(CCC(C([C@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C,GGGUGZHBAOMSFJ-OQMSKSDASA-N,3,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
129316886,"(4Ar,6bR,9R,12aR)-5,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18?,19?,20?,21?,22?,23?,26-,27-,28+,29?,30+/m0/s1",C[C@@]12CCC3[C@@](C1CC=C4C2(CC([C@@]5(C4CC(CC5)(C)C)C(=O)O)O)C)(CC(C([C@@]3(C)CO)O)O)C,KGGGRGBDMBZXKF-DCBUZLGASA-N,3,5.2,1,NA,1,1,NA,2,NA,NA,85,NA,85,85,NA,171,NA,NA,4,5
129316887,Ebeiensine,427.6,C27H41NO3,"InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14?,16?,17?,18?,20?,21?,22?,24?,25?,26-,27+/m1/s1",CC1CC2C(C([C@]3(O2)CCC4C5CC(=O)C6CC(CC[C@@]6(C5CC4=C3C)C)O)C)NC1,KYELXPJVGNZIGC-FSQVJESRSA-N,3,2.7,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,84,NA,NA,NA,84,2,2
129316893,"[6-[[(3S,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18?,19?,20?,21?,22?,25?,26?,27-,28?,29+,30+/m0/s1",C[C@]12C[C@@]3(C4C[C@@]1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-DZHDCBIUSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
129316897,"[(4As,7aR)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate",466.4,C22H26O11,"InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14?,15?,16+,17?,18?,19?,21?,22?/m1/s1",C1=COC([C@@H]2[C@H]1C(C=C2COC(=O)C3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O,GLACGTLACKLUJX-GNSAKRBSSA-N,4,-1.1,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
129316901,"[(1S,5R,8R,13R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,30-,31+,32-,33+/m0/s1",CC(=O)O[C@@]12C3C(C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)[C@]56C(CC([C@@]7(C5C(C2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-DGFFPEHOSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
129316905,"[(1R,2R,3E,5R,7S,9Z,11R,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9-,15-14+/t17-,18+,22-,23-,24+,25-,26?,29+,30+/m0/s1",C[C@H]1C/C=C\\[C@H]2C(C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-YRVFDYATSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
129316919,"(1S,4Ar,5R,8aS)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/t16-,17+,19-,20+/m1/s1",CC(=CC[C@@H]1C(=C)CC[C@H]2[C@@]1(CCC[C@]2(C)C(=O)O)C)C=C,YGBZFOQXPOGACY-BWPNAZKDSA-N,3,5.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
129316923,"(2R,3S)-3-Ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one",220.35,C15H24O,"InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3/t12?,13-,15+/m0/s1",CC(C)C1CC[C@@]([C@H](C1=O)C(=C)C)(C)C=C,GWHRSRIPLDHJHR-RGPPAHDHSA-N,1,4.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129316925,Ethyl1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate,306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12?,14-,16?,17+,19-,20?/m0/s1",CN1C[C@]2([C@H]3C[C@@H]4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C,VTLYEMHGPMGUOT-DVFDTYGZSA-N,3,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
129316926,"(1'R,3S,8'S,11'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13-,15+,16?,17?,19?,20+/m1/s1",CN1CC2([C@@H]3C[C@H]4[C@]5(C2C1[C@@H]3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-JUUGVAIGSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
129316977,3-Epiglochidiol,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19?,20-,21-,22-,23?,24?,25+,27-,28-,29-,30+/m1/s1",CC(=C)C1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C(CC(C5(C)C)O)O)C)C)C,SWEUJTWPRYKNNX-KTMYBXGWSA-N,1,8.9,1,NA,NA,NA,NA,2,1,NA,89,NA,NA,NA,NA,177,89,NA,3,4
129316993,"(1S,3As)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14?,15+/m1/s1",CC(C)C1=CC2[C@H](CC[C@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-LOWNFYCTSA-N,3,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
129317011,"2-Methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid",452.7,C30H44O3,"InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,14,19,21,24H,8-9,12-13,15-18H2,1-7H3,(H,32,33)/t19?,21-,24+,28-,29-,30+/m1/s1",CC(CCC=C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C,AQUHIKXTCOSRFY-QREPNUMGSA-N,3,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
129317157,"2,7-Dimethyl-2-[(Z)-4,8-dimethyl-3,7-nonadienyl]-2H-1-benzopyran-5-ol",326.5,C22H30O2,"InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10-",CC1=CC(=C2C=CC(OC2=C1)(C)CC/C=C(/C)\\CCC=C(C)C)O,WQOSNKWCIQZRGH-YVLHZVERSA-N,3,6.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
129317578,"4-Oxo-4-[[(1R,4R,8R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10?,11?,12-,13-,16?,17-,18-,19-/m1/s1",CC1CC[C@@H]2C(C(O[C@H]3[C@@]24[C@@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-RVBFJZMGSA-N,10,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
129317846,"[4-[2-[(1R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/t33?,35?,36?,37?,39?,40?,41?,42?,44?,45?,46?,47?,49?,50?,56-/m1/s1",CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,CBPNZQVSJQDFBE-UITOJQKMSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
129317852,"(1R,5R)-2-[2-Amino-2-[(7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile",315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11?,12+,13?,14-,15?,17?,18?/m1/s1",C1[C@H]2[C@@H]1N(C(C2)C#N)C(=O)C(C34C[C@H]5CC(C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-GDUHWLJNSA-N,10,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
129317859,"(1R,9S,12S,13S,14R,17S,18E,21R,23S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27-,28+,29+,30+,31+,32+,33-,35-,36+,37+,38-,39-,43-/m1/s1",CC[C@H]1/C=C(/C[C@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H]([C@@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-HUMFOWAFSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
129446563,"24,25-Dihydroxyvitamin D3",416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,25-,27-/m0/s1",C[C@@H](CC[C@@H](C(C)(C)O)O)[C@@H]1CC[C@H]\\2[C@]1(CCC/C2=C\\C=C/3\\C[C@@H](CCC3=C)O)C,FCKJYANJHNLEEP-NPJDIKHJSA-N,6,5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,1,1
129539662,"7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one",594.5,C27H30O15,"InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,SHPPXMGVUDNKLV-FOBVWLSUSA-N,2,-0.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129597837,10-[4-(1-Methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]decyl-triphenylphosphanium,573.8,C39H46N2P,"InChI=1S/C39H46N2P/c1-40-30-25-35(26-31-40)36-27-32-41(33-28-36)29-17-6-4-2-3-5-7-18-34-42(37-19-11-8-12-20-37,38-21-13-9-14-22-38)39-23-15-10-16-24-39/h8-16,19-28,30-33H,2-7,17-18,29,34H2,1H3/q+3",C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5,LDBATBQZJHEFRW-UHFFFAOYSA-N,0,9.6,NA,NA,1,1,NA,1,1,NA,NA,NA,96,96,NA,96,96,NA,4,4
129606865,"(1S,9R,12R,13S,14R,17S,18E,21R,23R,24S,25R,27S)-1,14-Dihydroxy-12-[(E)-1-[(1S,3S,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m1/s1",C[C@H]1C[C@H]([C@H]2[C@@H](C[C@@H]([C@](O2)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)O[C@H]([C@H]([C@@H](CC(=O)[C@H](/C=C(/C1)\\C)CC=C)O)C)/C(=C/[C@H]4CC[C@@H]([C@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-OLJTZONISA-N,6,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
129625838,Gaiig,429.5,C19H35N5O6,"InChI=1S/C19H35N5O6/c1-6-10(3)15(18(29)21-9-14(26)27)24-19(30)16(11(4)7-2)23-17(28)12(5)22-13(25)8-20/h10-12,15-16H,6-9,20H2,1-5H3,(H,21,29)(H,22,25)(H,23,28)(H,24,30)(H,26,27)/t10-,11-,12-,15-,16-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)O)NC(=O)[C@H](C)NC(=O)CN,BYMLPCNWVIWNNJ-IKUJJKIKSA-N,1,-2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129626551,CID 129626551,386.4,C21H23FN2O4,"InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)/t15?,18-/m1/s1",CC(C(=O)CF)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2,ASXVEBPEZMSPHB-KPMSDPLLSA-N,4,3.3,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
129626602,"2-[(9R)-7-(4-Chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide",1134.2,C54H66Cl2N10O9S2,"InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m1/s1",CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]4C5=NN=C(N5C6=C(C(=C(S6)C)C)C(=N4)C7=CC=C(C=C7)Cl)C)C8=CC=C(C=C8)Cl)C,JNSLBXJNVHYNNW-NDOUMJCMSA-N,1,5.3,15,3,NA,7,NA,18,6,NA,923,185,NA,431,NA,1107,369,NA,5,49
129627394,"[(2R,3S,4R,5S,6S)-6-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",770.7,C35H46O19,"InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35+/m1/s1",C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O[C@H]4[C@H]([C@H]([C@H]([C@H](O4)C)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O,YMWRMAOPKNYHMZ-YOQCIRBJSA-N,3,-1.6,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
129627680,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3S,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-BLJQKJQMSA-N,0,-3.9,276,395,6,105,1,137,21,6,10952,15675,238,4167,40,5436,833,238,8,947
129627691,"N-[(3S,6S,9S,11S,15S,18R,20R,24S,25S)-21-(2-Aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1R,2R)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33+,34-,35+,36-,37+,38-,40+,41+,42+,43+,44-,45-,46?/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)N[C@@H]1C[C@H](C(NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@H]([C@@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-BPZGSJPUSA-N,11,0.3,1,1,NA,1,NA,NA,NA,NA,50,50,NA,50,NA,NA,NA,NA,3,3
129627692,"(2R,4S)-N-[(1S,2R)-2-Chloro-1-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide",425,C18H33ClN2O5S,"InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12-,13-,14+,15+,16?,18+/m1/s1",CCC[C@H]1C[C@@H](N(C1)C)C(=O)N[C@@H](C2[C@H]([C@H]([C@@H]([C@@H](O2)SC)O)O)O)[C@@H](C)Cl,KDLRVYVGXIQJDK-BVGIQVCNSA-N,11,2.2,1,1,NA,2,NA,1,1,NA,42,42,NA,84,NA,42,42,NA,5,6
129627701,Picone,294.3,C22H14O,"InChI=1S/C22H14O/c23-21-7-3-5-15-9-11-19-18-10-8-14-4-1-2-6-16(14)17(18)12-13-20(19)22(15)21/h1-6,8-13H,7H2",C1C=CC2=C(C1=O)C3=C(C=C2)C4=C(C=C3)C5=CC=CC=C5C=C4,UFYCKZOFCVEGQA-UHFFFAOYSA-N,2,5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
129627713,Glyceraldehyde phosphate,182.03,C3H3O7P,"InChI=1S/C3H3O7P/c4-1-3(6)2(5)9-11(7,8-1)10-3/h1,4,6H",C1(C2(C(=O)OP(=O)(O1)O2)O)O,PETZCSJWFDNTSJ-UHFFFAOYSA-N,2,-2.1,1,NA,NA,1,NA,3,NA,NA,68,NA,NA,68,NA,204,NA,NA,3,5
129627734,"(1S,3R,4R,7R,11R,15S,16S,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28+,29-,30+,31+,32?,33+,34-,35+,36+,37-,38-,40+,41?,42+,43+,44-,46-,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](CC(C[C@H](CC(=O)O[C@H]([C@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H](C([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-OELABKPSSA-N,12,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
129627747,"(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H](C([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-CTIRUFLHSA-N,4,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
129627774,"(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50?/m0/s1",C[C@H]1CCC2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-UJADTSEKSA-N,10,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
129627789,Ioflupane-123i,427.3,C18H23FINO2,"InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14-,15-,16-,17+/m1/s1/i20-4",COC(=O)[C@@H]1[C@H]2CC[C@@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I],HXWLAJVUJSVENX-OGUFGSRDSA-N,2,4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,2,2
129627802,"2-[(4R,5S,6S,7R,9R,10S,11E,13E,16R)-6-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32-,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",C[C@@H]1C/C=C/C=C/[C@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-SENNIVHBSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
129627811,Morphinen,225.33,C16H19N,"InChI=1S/C16H19N/c1-2-6-13-12(5-1)11-15-14-7-3-4-8-16(13,14)9-10-17-15/h1-2,4-6,8,14-15,17H,3,7,9-11H2/t14-,15+,16-/m0/s1",C1C[C@H]2[C@H]3CC4=CC=CC=C4[C@@]2(CCN3)C=C1,JIUNDSLHRAQBTM-XHSDSOJGSA-N,2,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,1,1
129627816,Dihydroxyvitamin D3,416.6,C27H44O3,"InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22?,23-,24+,25?,27-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C\\3/CC(CC(C3=C)O)O)C,GMRQFYUYWCNGIN-NMZRLWKDSA-N,2,5.1,2,NA,NA,2,NA,2,NA,NA,120,NA,NA,120,NA,120,NA,NA,3,6
129627825,Epoxyeicosatrienoic acid,320.5,C20H32O3,"InChI=1S/C20H32O3/c21-20(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-18-23-19/h10,12,14,16,18H,1-9,11,13,15,17H2,(H,21,22)",C1=C(O1)C=CC=CCCCCCCCCCCCCCC(=O)O,XTNOEYFQXCQKLC-UHFFFAOYSA-N,3,6.9,2,2,NA,3,NA,5,1,NA,134,134,NA,200,NA,334,67,NA,5,13
129627845,"(2R,4S,5R)-6-Oxabicyclo[3.1.1]heptane-2,3,4,7-tetrol",162.14,C6H10O5,"InChI=1S/C6H10O5/c7-1-2(8)5-4(10)6(11-5)3(1)9/h1-10H/t1?,2-,3+,4?,5+,6?/m0/s1",[C@H]1([C@@H]2C(C(O2)[C@@H](C1O)O)O)O,VXZZQOCRFVYAEF-WUAYCBLJSA-N,0,-2.7,NA,1,1,NA,NA,1,NA,NA,NA,89,89,NA,NA,89,NA,NA,3,3
129627877,Bicoronal,626.7,C49H22O,InChI=1S/C49H22O/c50-22-36-33-19-16-29-11-8-25-4-5-26-9-12-30-17-20-34(49-44(30)40(26)39(25)43(29)48(33)49)46(36)35-21-31-14-13-27-6-2-23-1-3-24-7-10-28-15-18-32(35)47-42(28)38(24)37(23)41(27)45(31)47/h1-22H,C1=CC2=C3C4=C1C=CC5=C4C6=C7C3=C(C=C2)C=CC7=C(C=C6C=C5)C8=C9C=CC1=C2C9=C3C(=C8C=O)C=CC4=C3C3=C(C=CC(=C32)C=C1)C=C4,ZNASJZFQMPRYNN-UHFFFAOYSA-N,2,14.2,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,NA,NA,1,1
129627881,Noac,495.7,C27H49N3O5,"InChI=1S/C27H49N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23-18-20-30(27(34)29-23)26-25(33)24(32)22(21-31)35-26/h18,20,22,24-26,31-33H,2-17,19,21H2,1H3,(H,28,29,34)/t22-,24-,25+,26-/m0/s1",CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1)[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O,HQHQCEKUGWOYPS-MNPUUQGPSA-N,5,7.1,NA,10,NA,1,NA,NA,1,NA,NA,556,NA,56,NA,NA,56,NA,3,12
129627923,Hexose monophosphate,272.1,C6H9O10P,"InChI=1S/C6H9O10P/c7-1-2-3(8)4(9)5(10)6(11,13-2)16-17(12,14-4)15-5/h2-3,7-11H,1H2",C(C1C(C2(C3(C(O1)(OP(=O)(O2)O3)O)O)O)O)O,BKZSBXIPCZNKCN-UHFFFAOYSA-N,2,-4,6,NA,NA,1,NA,2,NA,NA,355,NA,NA,59,NA,118,NA,NA,3,9
129628124,Oxonol,136.15,C8H8O2,"InChI=1S/C8H8O2/c9-8-6-4-2-1-3-5-7-10-8/h1-7,9H",C1=CC=COC(=CC=C1)O,FPJNARSNQQWPEX-UHFFFAOYSA-N,2,2.2,3,NA,NA,1,NA,2,NA,NA,209,NA,NA,70,NA,139,NA,NA,3,6
129628127,Glycerolphosphate,184.04,C3H5O7P,"InChI=1S/C3H5O7P/c4-1-2(5)3(6)9-11(7,8-2)10-3/h4-6H,1H2",C(C1(C2(OP(=O)(O1)O2)O)O)O,URINGBOZAKFOBX-UHFFFAOYSA-N,4,-2.4,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,3
129628308,"(E)-N-[(3Ar,4S,5R,6R,7S,7aS)-4,6,7-trihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[4-[(2S,3S,4S,5S)-5-acetyl-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxyphenyl]-2-methylprop-2-enamide",511.5,C23H29NO12,"InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/b8-5+/t13-,14-,15+,16+,17+,18+,19-,20-,21+,23-/m1/s1",C/C(=C\\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@@H]3[C@H]([C@@H]([C@H]4[C@@H]([C@H]3O)OCO4)O)O,YQYJSBFKSSDGFO-YYVVTDTASA-N,4,-1.8,1,NA,1,1,NA,2,NA,NA,60,NA,60,60,NA,121,NA,NA,4,5
129628652,Glutamine-glutamate,291.26,C10H17N3O7,"InChI=1S/C10H17N3O7/c11-5(1-3-7(13)14)9(17)19-20-10(18)6(12)2-4-8(15)16/h5-6H,1-4,11-12H2,(H2,13,14)(H,15,16)/t5?,6-/m1/s1",C(CC(=O)O)[C@H](C(=O)OOC(=O)C(CCC(=O)N)N)N,ZGCDPPJRJQLAMD-PRJDIBJQSA-N,2,-4.8,2,2,NA,1,NA,3,1,NA,144,144,NA,72,NA,217,72,NA,5,9
129628751,Hexamethylpropylene amine,141.25,C9H19N,"InChI=1S/C9H19N/c1-7(6-10)8(2)9(3,4)5/h6,10H2,1-5H3/b8-7+",C/C(=C(/C)\\C(C)(C)C)/CN,MQJAWAQERVGUMA-BQYQJAHWSA-N,2,2.7,3,1,NA,NA,NA,1,NA,1,260,87,NA,NA,NA,87,NA,87,4,6
129628790,Triiodothyroxine,1154.56,C15H8I7NO4,"InChI=1S/C15H8I7NO4/c16-7-3-6(4-8(17)11(7)24)27-12-9(18)1-5(2-10(12)19)14(20,21)15(22,23)13(25)26/h1-4,24H,23H2,(H,25,26)/t15-/m1/s1",C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C([C@@](C(=O)O)(N)I)(I)I,WCDJCWGYYQTMGO-OAHLLOKOSA-N,2,4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
129628814,"1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19-,20-,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C(C2[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-NQDHUJCSSA-N,6,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,141,NA,NA,1,2
129628856,"(10R)-1,8-Dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one",418.4,C21H22O9,"InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19-,20-,21+/m1/s1",C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)C=C(C=C3O)CO,AFHJQYHRLPMKHU-RVVYYDBMSA-N,5,-0.1,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
129628913,"(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",596.5,C27H32O15,"InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22?,23-,24+,25+,26-,27+/m0/s1",C[C@H]1[C@@H](C([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O,OBKKEZLIABHSGY-UAJOUXOCSA-N,4,-0.9,4,NA,NA,NA,NA,NA,NA,NA,328,NA,NA,NA,NA,NA,NA,NA,1,4
129629004,"(4As,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33?,34-,37-,38+,39+,40+,41-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-URQHABEQSA-N,4,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
129629012,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-XDILOISGSA-N,5,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
129629243,Fructosylamine,179.17,C6H13NO5,"InChI=1S/C6H13NO5/c7-6(2-9)5(11)4(10)3(1-8)12-6/h3-5,8-11H,1-2,7H2/t3-,4-,5+,6?/m1/s1",C([C@@H]1[C@H]([C@@H](C(O1)(CO)N)O)O)O,YPUDISCJWPUYAX-VRPWFDPXSA-N,2,-2.5,1,1,NA,NA,NA,NA,NA,NA,85,85,NA,NA,NA,NA,NA,NA,2,2
129629266,Cytosine phosphate,203.05,C4H2N3O5P,"InChI=1S/C4H2N3O5P/c5-2-1-3-6-4(8)7(2)12-13(9,10-1)11-3/h5H2",C12=C(N3C(=O)N=C1OP(=O)(O2)O3)N,JSPZFWOPJWSLJK-UHFFFAOYSA-N,2,-1.1,5,NA,NA,NA,NA,4,NA,1,304,NA,NA,NA,NA,243,NA,61,3,10
129629304,Glutathione peroxide,337.31,C10H15N3O8S,"InChI=1S/C10H15N3O8S/c11-5-1-2-7(14)13-6(4-22)9(16)12-3-8(15)18-20-21-19-10(5)17/h5-6,22H,1-4,11H2,(H,12,16)(H,13,14)",C1CC(=O)NC(C(=O)NCC(=O)OOOOC(=O)C1N)CS,AWVSETWNTPXALU-UHFFFAOYSA-N,2,-1.5,2,NA,1,1,NA,3,1,NA,146,NA,73,73,NA,219,73,NA,5,8
129629336,Glucose pyruvate,266.2,C9H14O9,"InChI=1S/C9H14O9/c1-3(11)8(15)18-9(16)7(14)6(13)5(12)4(2-10)17-9/h4-7,10,12-14,16H,2H2,1H3/t4-,5-,6+,7-,9?/m1/s1",CC(=O)C(=O)OC1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,RIFUIRZZVCMZPC-FNRFDOJGSA-N,2,-2.4,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
129629420,"(2S)-2-[(2S,4R,5S,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one",1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27?,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44+,45+,49+,50+,51-,52+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H](C(C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-SCRGLZNRSA-N,5,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
129629489,Deoxyribose phosphate,226.08,C5H7O8P,"InChI=1S/C5H7O8P/c6-1-2(7)3(8)5-4(9)11-14(10,12-5)13-5/h2-3,6-8H,1H2",C(C(C(C12C(=O)OP(=O)(O1)O2)O)O)O,IFEOFVMTGYNQIQ-UHFFFAOYSA-N,2,-2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
129629627,Trihydroxyoctadecenoic acid,330.5,C18H34O5,"InChI=1S/C18H34O5/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21,22)23/h13,15,21-23H,1-12,14,16H2,(H,19,20)",C(CCCCCCCC(O)(O)O)CCCCCCC=CC(=O)O,ZFULIMDGARVKBJ-UHFFFAOYSA-N,2,5.2,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
129630288,Hex(?1-4)Man,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5?,6?,7-,8+,9?,10-,11?,12?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)OC2C(C(C([C@H](O2)CO)O)O)O)O,GUBGYTABKSRVRQ-MAJPSVJISA-N,4,-4.7,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
129630296,Dichlorofluorescin,403.2,C20H12Cl2O5,"InChI=1S/C20H12Cl2O5/c21-18-13(24)8-15-17(19(18)22)16(10-3-1-2-4-11(10)20(25)26)12-6-5-9(23)7-14(12)27-15/h1-8,16,23-24H,(H,25,26)",C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=C2C(=C(C(=C4)O)Cl)Cl)C(=O)O,SWWKTFQCNFDMIM-UHFFFAOYSA-N,4,5,8,1,NA,7,NA,15,NA,NA,523,65,NA,457,NA,980,NA,NA,4,31
129630341,"(2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one",594.6,C28H34O14,"InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1",C[C@H]1[C@@H](C([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,NLAWPKPYBMEWIR-QFWQTGCZSA-N,4,-0.2,3,NA,NA,NA,NA,2,NA,NA,232,NA,NA,NA,NA,155,NA,NA,2,5
129630342,Cocaine-alcohol,319.4,C17H21NO5,"InChI=1S/C17H21NO5/c1-18-12-8-9-13(18)17(21,16(20)22-2)14(10-12)23-15(19)11-6-4-3-5-7-11/h3-7,12-14,21H,8-10H2,1-2H3/t12-,13+,14+,17-/m1/s1",CN1[C@@H]2CC[C@H]1[C@@]([C@H](C2)OC(=O)C3=CC=CC=C3)(C(=O)OC)O,ZTKRGNJQYNRFIB-XJIUQZFPSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
129630394,Inositol tetraphosphate,547.95,C6O22P4,"InChI=1S/C6O22P4/c7-29-17-1-3(19-29)6(16-28-31(9,23-11-1)25-13-3)2-4(20-30(8,18-2)22-6)5(1,21-29)15-27-32(10,24-12-2)26-14-4/t1-,2-,3-,4+,5+,6+,29?,30?,31?,32?/m1/s1",[C@@]123[C@]45[C@@]6([C@]78[C@@]9([C@@]1(OOP(=O)(OO7)OO9)OP(=O)(O2)O4)OP(=O)(O8)O6)OOP(=O)(OO3)OO5,XNODIVWAJGWJMZ-HMKCZADVSA-N,2,-4.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129630527,"(1S,3S,6S,7R,8R,10S,12S,13R,16R,17S)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18?,19-,20-/m0/s1",C[C@H]1C(=O)O[C@H]2[C@@]1([C@]34C(=O)O[C@@H]5C3([C@@H]2O)[C@]6([C@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@@H]6O4)O)O,SQOJOAFXDQDRGF-BTATVPDFSA-N,5,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
129630634,Cysteine-glutamate,266.27,C8H14N2O6S,"InChI=1S/C8H14N2O6S/c9-4(1-2-6(11)12)7(13)15-16-8(14)5(10)3-17/h4-5,17H,1-3,9-10H2,(H,11,12)/t4-,5?/m1/s1",C(CC(=O)O)[C@H](C(=O)OOC(=O)C(CS)N)N,AQUDCQHUSMIGET-CNZKWPKMSA-N,1,-3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
129630646,"(1S,3S,6S,8R,10S,12S,13R,16R,17S)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18?,19-,20-/m0/s1",C[C@H]1C(=O)O[C@H]2[C@@]1([C@]34C(=O)O[C@@H]5C3([C@@H]2O)C6([C@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@@H]6O4)O)O,SQOJOAFXDQDRGF-XNXYKEENSA-N,2,-0.4,NA,1,NA,NA,NA,5,NA,NA,NA,68,NA,NA,NA,341,NA,NA,2,6
129630733,Glyceroltrierucate,1101.7,C69H128O9,"InChI=1S/C69H128O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-65(71)76-68(74,64-70)69(75,77-66(72)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)78-67(73)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,70,74-75H,4-24,31-64H2,1-3H3/b28-25-,29-26-,30-27-",CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OC(O)(C(OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)(OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O)CO,AUVCEKDXNLRIJZ-IUPFWZBJSA-N,2,26.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
129630738,Dichloro-diphenyl-trichloroethane,354.5,C14H9Cl5,"InChI=1S/C14H9Cl5/c15-11-8-4-7-10(13(11)16)12(14(17,18)19)9-5-2-1-3-6-9/h1-8,12H",C1=CC=C(C=C1)C(C2=C(C(=CC=C2)Cl)Cl)C(Cl)(Cl)Cl,PEXKIPRKGNEQPD-UHFFFAOYSA-N,2,6.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,71,NA,71,NA,NA,2,2
129630757,6-Hydroxymelatonin sulfate,342.33,C13H14N2O7S,"InChI=1S/C13H14N2O7S/c1-7(16)14-4-3-8-9-5-12(20-2)11(17)6-10(9)15-13(8)21-23(18,19)22-15/h5-6,17H,3-4H2,1-2H3,(H,14,16)",CC(=O)NCCC1=C2N(C3=CC(=C(C=C31)OC)O)OS(=O)(=O)O2,NOHSTXXKVUVVPU-UHFFFAOYSA-N,2,1.4,3,2,NA,NA,NA,2,NA,NA,242,161,NA,NA,NA,161,NA,NA,3,7
129631855,"[(1S,2R,3S,7R,9R,10S,11S,12S)-3,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate",354.4,C17H22O8,"InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-,17+/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO,XGCUCFKWVIWWNW-CLMLVPQNSA-N,4,-1.1,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
129631969,"[(1R,2S,9S,10R,11R,12R)-11-Acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14-,15+,16+,17+,18+,19-/m1/s1",CC1=CC2[C@@](CC1)([C@@]3([C@H]([C@H]([C@@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-NXHGFVQPSA-N,9,0.2,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
129632071,Cholestanetetrol,436.7,C27H48O4,"InChI=1S/C27H48O4/c1-18(8-7-16-26(4,28)27(29,30)31)21-12-13-22-20-11-10-19-9-5-6-15-24(19,2)23(20)14-17-25(21,22)3/h18-23,28-31H,5-17H2,1-4H3/t18-,19?,20+,21-,22+,23+,24+,25-,26?/m1/s1",C[C@H](CCCC(C)(C(O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C,XGEMAFLSCQJACN-KLIAVIMMSA-N,2,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129632101,"(1Z)-1-(2,3,4-Trimethylcyclopenta-2,4-dien-1-ylidene)hexan-1-ol",206.32,C14H22O,"InChI=1S/C14H22O/c1-5-6-7-8-14(15)13-9-10(2)11(3)12(13)4/h9,15H,5-8H2,1-4H3/b14-13-",CCCCC/C(=C/1\\C=C(C(=C1C)C)C)/O,RKERDRYZQRRGGD-YPKPFQOOSA-N,0,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129632106,Adenine monophosphate,227.07,C5H2N5O4P,"InChI=1S/C5H2N5O4P/c6-2-1-3-8-4(7-2)12-15(11)13-5(9-3)10(1)14-15/h(H2,6,7,8)",C12=C(N=C3N=C1N=C4N2OP(=O)(O3)O4)N,LGFKTBUDPNFCCA-UHFFFAOYSA-N,2,0,NA,NA,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,2,2
129632108,Cystol,256.3,C6H12N2O5S2,"InChI=1S/C6H12N2O5S2/c7-3(4(9)10)1-14-15-2-6(8,13)5(11)12/h3,13H,1-2,7-8H2,(H,9,10)(H,11,12)",C(C(C(=O)O)N)SSCC(C(=O)O)(N)O,LXUSSAVWQGIAIS-UHFFFAOYSA-N,2,-7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129632129,Threo-dihydroxy-phenyl-serine,213.19,C9H11NO5,"InChI=1S/C9H11NO5/c10-8(7(11)12,9(13,14)15)6-4-2-1-3-5-6/h1-5,13-15H,10H2,(H,11,12)",C1=CC=C(C=C1)C(C(=O)O)(C(O)(O)O)N,OKMTXKNQLOJXHW-UHFFFAOYSA-N,1,-3.9,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,273,NA,NA,91,NA,2,4
129632292,Phosphohexose,242.12,C6H11O8P,"InChI=1S/C6H11O8P/c7-1-2-3(8)4(9)5(10)6(11,14-2)15(12)13/h2-5,7-11H,1H2",C(C1C(C(C(C(O1)(O)P(=O)=O)O)O)O)O,RWQKCSWYCXTXHI-UHFFFAOYSA-N,2,-3.7,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
129633228,Cystine-glutamate,383.4,C11H17N3O8S2,"InChI=1S/C11H17N3O8S2/c12-5-1-2-8(15)19-20-10(17)6(13)3-23-24-4-7(14)11(18)22-21-9(5)16/h5-7H,1-4,12-14H2/t5-,6?,7?/m1/s1",C1CC(=O)OOC(=O)C(CSSCC(C(=O)OOC(=O)[C@@H]1N)N)N,ZFBIIHDSTYBVID-GRQBKTHUSA-N,2,-1.7,5,NA,NA,4,NA,10,NA,NA,339,NA,NA,271,NA,679,NA,NA,3,19
129633658,Sphingosine phosphate,391.4,C18H34NO6P,"InChI=1S/C18H34NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20)17(19)18(21)24-26(22,23-17)25-18/h14-16,20-21H,2-13,19H2,1H3/b15-14+/t16-,17+,18?,26?/m1/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@]1(C2(OP(=O)(O1)O2)O)N)O,SOGWBHKEBPGVDB-UMAVUMIISA-N,2,4.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
129634474,Dimethylsphingosine,355.5,C20H37NO4,"InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)19(21)20(25,16-22)17-23/h14-19,24-25H,2-13,21H2,1H3/b15-14+/t18-,19-/m1/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](C(C=O)(C=O)O)N)O,JKBAAUMLHIUPKO-AWHXWDPHSA-N,2,4.4,2,NA,NA,NA,NA,2,NA,NA,148,NA,NA,NA,NA,148,NA,NA,2,4
129635364,Thiocarbamate sulfoxide,123.16,CHNO2S2,"InChI=1S/CHNO2S2/c3-1(5)2-6-4/h(H,3,5)",C(=O)(N=S=O)S,PHXHLUADXTUCPB-UHFFFAOYSA-N,2,1.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
129635485,Phosphopantothenoylcysteine,402.36,C12H23N2O9PS,"InChI=1S/C12H23N2O9PS/c1-12(2,6-15)9(23-24(20,21)22)10(17)13-4-3-8(16)14-7(5-25)11(18)19/h7,9,15,25H,3-6H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1",CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)OP(=O)(O)O,KYSSBUSSJBDJDG-CBAPKCEASA-N,2,-2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
129635608,beta-Hydroxycholesterol,402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(28)25(29)16-27(19,5)23(20)13-14-26(21,22)4/h9,17-18,20-25,28-29H,6-8,10-16H2,1-5H3/t18-,20+,21-,22+,23+,24+,25?,26-,27+/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC([C@H](C4)O)O)C)C,BPPBJKQZMCOLIP-DRAFEADHSA-N,2,7.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
129636259,3h-Adrenaline,185.22,C9H15NO3,"InChI=1S/C9H15NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-3,8-13H,4-5H2,1H3",CNCC(C1=CC=C(C(C1)O)O)O,RKMGZICTHQMBTN-UHFFFAOYSA-N,2,-1.3,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
129637706,Fluoropropyl-carbomethoxy-iodophenyl-tropane,445.3,C19H25FINO2,"InChI=1S/C19H25FINO2/c1-22-16-10-11-18(22,14-7-4-3-5-8-14)19(21,17(23)24-2)15(13-16)9-6-12-20/h3-5,7-8,15-16H,6,9-13H2,1-2H3/t15?,16-,18-,19?/m0/s1",CN1[C@H]2CC[C@@]1(C(C(C2)CCCF)(C(=O)OC)I)C3=CC=CC=C3,PYPSXBGOGBRIGF-TXLGJMDYSA-N,1,4,NA,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,1,1
129637783,Saikosaponin-d,781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,24-,25-,26-,27+,28-,29+,30+,31+,32-,33?,34-,35+,37+,38+,39-,40+,41-,42+/m1/s1",C[C@@H]1[C@H](C([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@@H]8[C@H]([C@H]([C@H]([C@@H](O8)CO)O)O)O)O,KYWSCMDFVARMPN-LXCPSBPVSA-N,2,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
129638158,Galactosyl-n-acetylgalactosamine,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-12-10(22)8(20)6(3-17)26-14(12,24)13-11(23)9(21)7(19)5(2-16)25-13/h5-13,16-17,19-24H,2-3H2,1H3,(H,15,18)/t5-,6-,7+,8+,9+,10+,11-,12-,13?,14?/m1/s1",CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1(C2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)CO)O)O,CJBIUUVHWWAIPX-VIVJKLKVSA-N,2,-5,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
129638238,Iodoangiotensin,1422.4,C62H88IN17O14,"InChI=1S/C62H88IN17O14/c1-7-35(6)51(79-56(88)44(25-37-17-19-40(81)20-18-37)75-58(90)50(34(4)5)78-53(85)42(15-11-21-69-62(65)66)72-52(84)41(64)28-49(82)83)59(91)76-46(27-39-30-68-32-71-39)60(92)80-22-12-16-48(80)57(89)74-43(24-36-13-9-8-10-14-36)54(86)73-45(26-38-29-67-31-70-38)55(87)77-47(23-33(2)3)61(93)94-63/h8-10,13-14,17-20,29-35,41-48,50-51,81H,7,11-12,15-16,21-28,64H2,1-6H3,(H,67,70)(H,68,71)(H,72,84)(H,73,86)(H,74,89)(H,75,90)(H,76,91)(H,77,87)(H,78,85)(H,79,88)(H,82,83)(H4,65,66,69)/t35-,41-,42-,43-",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CN=CN4)C(=O)N[C@@H](CC(C)C)C(=O)OI)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N,WSELOXYJMKDOIF-HBZPZAIKSA-N,1,0.1,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
129638468,Dehydroconiferyl alcohol,178.18,C10H10O3,"InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-3,7,11-12H,6H2,1H3/b3-2+",COC1=C(C#CC(=C1)/C=C/CO)O,HNEUSEOVPDUIEU-NSCUHMNNSA-N,2,0.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129642521,Acetyl ethyl tetramethyl tetralin,258.399,C18H26O,"InChI=1S/C18H26O/c1-7-18(15(6)19)10-8-9-16-13(4)11(2)12(3)14(5)17(16)18/h7-10H2,1-6H3",CCC1(CCCC2=C(C(=C(C(=C21)C)C)C)C)C(=O)C,MFDBCJCPPDNMHU-UHFFFAOYSA-N,4,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,1,1
129642848,Deoxyuridinetriphosphate,504.04,C9H3N2O17P3,"InChI=1S/C9H3N2O17P3/c12-3-2-4-10(5(13)11(3)27-29(15,19-2)20-4)9-8-7(14)6(21-9,22-30(16,24-8)26-9)1-18-28-31(17,23-7)25-8/h14H,1H2/t6-,7+,8?,9-,29?,30?,31?/m1/s1",C1[C@@]23[C@]4(C5([C@@](O2)(OP(=O)(O3)O5)N6C7=C8C(=O)N(C6=O)OP(=O)(O8)O7)OP(=O)(O4)OO1)O,RSZUZYIUONGZCW-ZPPZELODSA-N,2,-4.2,1,NA,NA,NA,NA,2,NA,NA,79,NA,NA,NA,NA,158,NA,NA,2,3
129644007,Pyruvate carbon,360.23,C13H12O12,"InChI=1S/C13H12O12/c1-5(14)9(18)22-13(23-10(19)6(2)15,24-11(20)7(3)16)25-12(21)8(4)17/h1-4H3",CC(=O)C(=O)OC(OC(=O)C(=O)C)(OC(=O)C(=O)C)OC(=O)C(=O)C,XPMZKJXHPZHZEX-UHFFFAOYSA-N,2,-0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
129644014,H-D-Arg-D-Pro-D-xiHyp-Gly-D-2Thi-Ser-Pro-Unk-Arg-OH,1098.3,C49H75N15O12S,"InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)/t29-,30?,33-,34+,35-,36+,37+,38-,39-/m1/s1",COC1=CC=C(C=C1)C[C@H](CN[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@@H](CC3=CC=CS3)NC(=O)CNC(=O)[C@H]4CC(CN4C(=O)[C@H]5CCCN5C(=O)[C@@H](CCCN=C(N)N)N)O,IDXCXSCCZNCXCL-FKWASUGLSA-N,4,-5.8,2,NA,1,1,NA,3,NA,NA,148,NA,74,74,NA,222,NA,NA,4,7
129646677,Acetylsulfanyl-(2-hydroxyethyl)-dimethylazanium,164.25,C6H14NO2S,"InChI=1S/C6H14NO2S/c1-6(9)10-7(2,3)4-5-8/h8H,4-5H2,1-3H3/q+1",CC(=O)S[N+](C)(C)CCO,CQEAHGKKOZKFGI-UHFFFAOYSA-N,0,-0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129646910,Thienoquinolone,201.25,C11H7NOS,InChI=1S/C11H7NOS/c13-14-7-5-9-10(14)4-3-8-2-1-6-12-11(8)9/h1-7H,C1=CC2=C(C3=C(C=C2)S(=O)C=C3)N=C1,PPAUHDAARVCYTH-UHFFFAOYSA-N,2,1.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129649650,"(2R,5S,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01,5]undecane",206.37,C15H26,"InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12?,13+,15?/m1/s1",C[C@@H]1CCC23CC1C([C@@H]2CC[C@H]3C)(C)C,JJTQQGNEXQKQRF-XSDWYMGYSA-N,3,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
129649905,Heptyl-physostigmine tartrate,519.6,C26H37N3O8,"InChI=1S/C26H37N3O8/c1-6-7-8-9-10-13-26-23(36-20(32)18(30)19(31)21(33)37-26)29(5)22-25(26,2)16-14-15(35-24(34)27-3)11-12-17(16)28(22)4/h11-12,14,18-19,22-23,30-31H,6-10,13H2,1-5H3,(H,27,34)",CCCCCCCC12C(N(C3C1(C4=C(N3C)C=CC(=C4)OC(=O)NC)C)C)OC(=O)C(C(C(=O)O2)O)O,GWVUNNURDHTXKM-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129650340,Hexagalloylglucopyranose,1092.8,C48H36O30,"InChI=1S/C48H36O30/c49-19-1-13(2-20(50)32(19)62)31(61)43(73)44(38(68)14-3-21(51)33(63)22(52)4-14)45(74,39(69)15-5-23(53)34(64)24(54)6-15)46(75,40(70)16-7-25(55)35(65)26(56)8-16)47(76,41(71)17-9-27(57)36(66)28(58)10-17)48(77,78-44)42(72)18-11-29(59)37(67)30(60)12-18/h1-12,43,49-60,62-67,73-77H/t43?,44-,45-,46+,47-,48?/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)C([C@@]2([C@@]([C@]([C@@](C(O2)(C(=O)C3=CC(=C(C(=C3)O)O)O)O)(C(=O)C4=CC(=C(C(=C4)O)O)O)O)(C(=O)C5=CC(=C(C(=C5)O)O)O)O)(C(=O)C6=CC(=C(C(=C6)O)O)O)O)C(=O)C7=CC(=C(C(=C7)O)O)O)O,LUVDJTXKCMQDEY-HRDJYJDFSA-N,1,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129650463,Methoxytyrosol,227.21,C10H13NO5,"InChI=1S/C10H13NO5/c1-16-9-7(12)3-2-5(8(9)13)4-6(11)10(14)15/h2-3,6,12-13H,4,11H2,1H3,(H,14,15)",COC1=C(C=CC(=C1O)CC(C(=O)O)N)O,PEFOQPNJGUKCHX-UHFFFAOYSA-N,2,-2.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129650719,Dihydroxyphenyllactic acid,198.17,C9H10O5,"InChI=1S/C9H10O5/c10-7(11)9(14,8(12)13)6-4-2-1-3-5-6/h1-5,7,10-11,14H,(H,12,13)",C1=CC=C(C=C1)C(C(O)O)(C(=O)O)O,GOVOORFIBBAKBH-UHFFFAOYSA-N,2,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129651094,"Dimethyl (2R,6R,11R,13S,23S,24S,25S,36R,39R,40R)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate",794.9,C44H50N4O10,"InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27-,29-,32+,35-,36-,39+,40+,41-,42?,43+,44+/m1/s1",CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)[C@H]5[C@@H]([C@H]2O)OC6=CC7=C(C=C56)[C@]89CCN1[C@H]8C(CC(=C9N7)C(=O)OC)([C@H]2[C@@H](C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC,QZRIMAMDGWAHPQ-NRKRTROSSA-N,4,3.7,1,NA,2,2,NA,2,NA,NA,78,NA,155,155,NA,155,NA,NA,4,7
129651270,Hexogonal,603,C42H66O2,"InChI=1S/C42H66O2/c43-27-41(25-7-11-31-17-19-35-33-13-5-9-29(33)15-21-37(35)39(31)41)23-3-1-2-4-24-42(28-44)26-8-12-32-18-20-36-34-14-6-10-30(34)16-22-38(36)40(32)42/h27-40H,1-26H2/t29-,30-,31?,32?,33+,34+,35-,36-,37+,38+,39-,40-,41?,42?/m0/s1",C1C[C@H]2CC[C@@H]3[C@H]([C@@H]2C1)CCC4[C@@H]3C(CCC4)(CCCCCCC5(CCCC6[C@H]5[C@@H]7CC[C@@H]8CCC[C@H]8[C@@H]7CC6)C=O)C=O,PMIPMEJHNZGTGX-BLYDZOBASA-N,2,13.4,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
129651602,Acetonitrile-phosphate,133,C2NO4P,"InChI=1S/C2NO4P/c3-1-2-5-8(4,6-2)7-2",C(#N)C12OP(=O)(O1)O2,GSQXYEKQGVNCDW-UHFFFAOYSA-N,2,-1.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,1,1
129651989,Aminocyclodextrin,987.9,C36H61NO30,"InChI=1S/C36H61NO30/c37-67-30-23(54)36-60-12(6-43)29(30)66-35-22(53)17(48)27(10(4-41)59-35)64-33-20(51)15(46)25(8(2-39)57-33)62-31-18(49)13(44)24(7(1-38)55-31)61-32-19(50)14(45)26(9(3-40)56-32)63-34-21(52)16(47)28(65-36)11(5-42)58-34/h7-36,38-54H,1-6,37H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-/m1/s1",C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@H]5[C@H](O[C@@H]([C@@H]([C@H]5ON)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O,QXPPKZBMAFKOQZ-VNYUAZROSA-N,2,-12.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129652000,"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[3,5-Dihydroxy-4-[[(3S)-3-hydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-oxopropyl]amino]-6-methyloxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",1174.3,C60H87NO22,"InChI=1S/C60H87NO22/c1-34-20-16-13-11-9-7-5-6-8-10-12-14-19-23-42(81-59-55(74)51(53(72)37(4)80-59)61-32-46(68)54(73)56-47(69)33-78-58(82-56)38-21-17-15-18-22-38)29-48-50(57(75)76)45(67)31-60(77,83-48)30-41(64)27-44(66)43(65)25-24-39(62)26-40(63)28-49(70)79-36(3)35(2)52(34)71/h5-23,34-37,39-45,47-48,50-56,58-59,61-67,69,71-74,77H,24-33H2,1-4H3,(H,75,76)/b6-5+,9-7+,10-8+,13-11+,14-12+,20-16+,23-19+/t34-,35-,36-,37?,39+,40+,41-,42-,43+,44+,45-,47+,48-,50+,51?,52+,53?,54+,55?,56+,58?,59?,60+/m0/s1",C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)NCC(=O)[C@H]([C@H]4[C@@H](COC(O4)C5=CC=CC=C5)O)O)O,YYVJNIYMABZJJH-DWFVSSMRSA-N,4,0.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
129652701,Glutamate lead,352,C5H7NO4Pb,"InChI=1S/C5H9NO4.Pb/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+2/p-2/t3-;/m0./s1",C1CC(=O)O[Pb]OC(=O)[C@H]1N,XTKPFJGFPVVVHC-DFWYDOINSA-L,2,NULL,1,NA,NA,1,NA,2,NA,NA,96,NA,NA,96,NA,191,NA,NA,3,4
129653415,1-[4-(4-Hydrazinylphenyl)phenyl]-1-sulfidohydrazine,245.33,C12H13N4S,"InChI=1S/C12H13N4S/c13-15-11-5-1-9(2-6-11)10-3-7-12(8-4-10)16(14)17/h1-8,15H,13-14H2/q-1",C1=CC(=CC=C1C2=CC=C(C=C2)N(N)[S-])NN,LCBWLZCZQWWUAG-UHFFFAOYSA-N,0,2.6,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
129654330,Benzofuran isophthalate,280.23,C16H8O5,InChI=1S/C16H8O5/c17-14-9-4-3-5-10(8-9)15(18)21-16-13(20-14)11-6-1-2-7-12(11)19-16/h1-8H,C1=CC=C2C(=C1)C3=C(O2)OC(=O)C4=CC=CC(=C4)C(=O)O3,QBZIQORRGWYVRK-UHFFFAOYSA-N,2,3.6,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,2,2
129660490,Phenylbutylnitrone,177.24,C11H15NO,"InChI=1S/C11H15NO/c13-12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,10,13H,2,5-6,9H2",C1=CC=C(C=C1)CCCCC=NO,CFHBWCDGXBGNDJ-UHFFFAOYSA-N,1,2.8,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
129660571,Phenyl-agarose,706.6,C30H42O19,"InChI=1S/C30H42O19/c31-6-11-16(34)23(19(37)28(44-11)46-21-13-8-41-24(21)18(36)27(40)43-13)47-29-20(38)25-22(14(45-29)9-42-25)49-30(10-4-2-1-3-5-10)26(39)17(35)15(33)12(7-32)48-30/h1-5,11-29,31-40H,6-9H2/t11-,12-,13+,14+,15+,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+/m1/s1",C1[C@H]2[C@@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@H]([C@@H](O4)CO5)O[C@]6([C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C7=CC=CC=C7)O)O,WRFNOUJDZWCQPD-ZTJSDNKISA-N,2,-5.2,1,1,NA,NA,NA,NA,NA,NA,87,87,NA,NA,NA,NA,NA,NA,2,2
129660748,(s)-(-)-5-Ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine maleate,298.29,C16H14N2O4,"InChI=1S/C16H14N2O4/c1-3-10-9-17-16-14(11-5-4-8-18(11)2)15(10)21-12(19)6-7-13(20)22-16/h1,6-7,9,11H,4-5,8H2,2H3/b7-6-/t11-/m0/s1",CN1CCC[C@H]1C2=C3C(=CN=C2OC(=O)/C=C\\C(=O)O3)C#C,UOEHBOREQCWHAD-ZADCQDASSA-N,1,1.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
129661122,5-Aminoimidazole-4-carboxyamide,140.14,C5H8N4O,"InChI=1S/C5H8N4O/c6-4(10)1-3-5(7)9-2-8-3/h2H,1,7H2,(H2,6,10)(H,8,9)",C1=NC(=C(N1)CC(=O)N)N,WSHXBGRBNQNJKA-UHFFFAOYSA-N,2,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
129661805,Galacto-N-biose,383.35,C14H25NO11,"InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10?,11-,12-,13-,14+/m1/s1",CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H](C([C@H]([C@H](O2)CO)O)O)O,HMQPEDMEOBLSQB-MQSJMCAGSA-N,4,-4.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
129662070,Chloromethylfluorescein,380.8,C21H13ClO5,"InChI=1S/C21H13ClO5/c22-10-11-7-13(24)9-18-19(11)21(16-6-5-12(23)8-17(16)26-18)15-4-2-1-3-14(15)20(25)27-21/h1-9,23-24H,10H2",C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=CC(=CC(=C35)CCl)O,OQWIBBYKNRBXMQ-UHFFFAOYSA-N,2,3.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,87,NA,87,NA,NA,2,2
129662329,Cyanoimipramine,305.4,C20H23N3,"InChI=1S/C20H23N3/c1-22(2)12-7-13-23-19-10-5-3-8-16(19)14-17(15-21)18-9-4-6-11-20(18)23/h3-6,8-11,17H,7,12-14H2,1-2H3",CN(C)CCCN1C2=CC=CC=C2CC(C3=CC=CC=C31)C#N,WOWFZCWPCPLCDD-UHFFFAOYSA-N,5,4.2,1,1,NA,NA,NA,1,NA,1,82,82,NA,NA,NA,82,NA,82,4,4
129662491,4-Codon,485.7,C32H39NO3,"InChI=1S/C32H39NO3/c1-31(2,3)25-18-16-24(17-19-25)29(34)15-10-21-33-22-20-28(23-30(33)35)32(36,26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,28-29,34,36H,10,15,20-23H2,1-3H3",CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,MOYSVEATAZZRDK-UHFFFAOYSA-N,2,5.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,1,1
129662513,Hexamethyl propylene amine,141.25,C9H19N,"InChI=1S/C9H19N/c1-7(2)8(3)9(4)10(5)6/h7H,1-6H3/b9-8-",CC(C)/C(=C(/C)\\N(C)C)/C,JFLYWUVSMCBADD-HJWRWDBZSA-N,2,3,1,1,NA,NA,NA,NA,NA,NA,91,91,NA,NA,NA,NA,NA,NA,2,2
129664252,Dipyrenylpropane,444.6,C35H24,"InChI=1S/C35H24/c1-35(2,29-19-15-25-11-9-21-5-3-7-23-13-17-27(29)33(25)31(21)23)30-20-16-26-12-10-22-6-4-8-24-14-18-28(30)34(26)32(22)24/h3-20H,1-2H3",CC(C)(C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)C5=C6C=CC7=CC=CC8=C7C6=C(C=C8)C=C5,XBOCXMZFVNJHDQ-UHFFFAOYSA-N,2,10.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
129664338,Ethylmorphine n,253.4,C18H23N,"InChI=1S/C18H23N/c1-2-13-6-5-8-15-14(13)12-17-16-7-3-4-9-18(15,16)10-11-19-17/h4-6,8-9,16-17,19H,2-3,7,10-12H2,1H3/t16-,17+,18-/m0/s1",CCC1=C2C[C@@H]3[C@@H]4CCC=C[C@@]4(C2=CC=C1)CCN3,IZWYAKKAACWRGA-KSZLIROESA-N,2,4.1,1,NA,NA,1,NA,NA,NA,NA,71,NA,NA,71,NA,NA,NA,NA,2,2
129664583,Acetylethyltetramethyl tetralin,258.399,C18H26O,"InChI=1S/C18H26O/c1-11(19)9-10-16-7-6-8-17-14(4)12(2)13(3)15(5)18(16)17/h16H,6-10H2,1-5H3",CC1=C(C(=C2C(CCCC2=C1C)CCC(=O)C)C)C,IZDLXACFPUVDSH-UHFFFAOYSA-N,2,4.6,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,1,1
129666691,Fructosyl-fructose,342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4(16)6(17)8(19)9(20)11(22)12(3-15)10(21)7(18)5(2-14)23-12/h4-8,10-11,13-19,21-22H,1-3H2/t4-,5-,6-,7-,8+,10+,11?,12?/m1/s1",C([C@@H]1[C@H]([C@@H](C(O1)(CO)C(C(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O,YJGAQZSJEQXYGO-JTIPTFDKSA-N,2,-5.1,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
129668653,Threohydroxyaspartate,245.1,C4H7NO11,"InChI=1S/C4H7NO11/c6-1(15-13)3(8,5(11)12)4(9,10)2(7)16-14/h8-14H",C(=O)(C(C(C(=O)OO)(O)O)(N(O)O)O)OO,AJPYVITZKMGJKX-UHFFFAOYSA-N,2,-4,NA,NA,NA,NA,NA,6,NA,NA,NA,NA,NA,NA,NA,508,NA,NA,1,6
129668969,5-Hydroxy-3-ethylamino-2-oxindole,192.21,C10H12N2O2,"InChI=1S/C10H12N2O2/c1-2-11-9-7-5-6(13)3-4-8(7)12-10(9)14/h3-5,9,11,13H,2H2,1H3,(H,12,14)",CCNC1C2=C(C=CC(=C2)O)NC1=O,NQZXHLIPYGGSHB-UHFFFAOYSA-N,3,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129669826,Cholestenetriol,418.7,C27H46O3,"InChI=1S/C27H46O3/c1-18(8-7-9-19(2)27(28,29)30)22-13-14-23-21-12-11-20-10-5-6-16-25(20,3)24(21)15-17-26(22,23)4/h18,20-24,28-30H,2,5-17H2,1,3-4H3/t18-,20?,21+,22-,23+,24+,25+,26-/m1/s1",C[C@H](CCCC(=C)C(O)(O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C,BFTCNXZSKAAVMF-YCIZNISUSA-N,1,8.4,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
129669846,Guanosine-5'-o-(3-thio)triphosphate,593.17,C10H6N5O17P3S,"InChI=1S/C10H6N5O17P3S/c16-1-7-8(18)9(19,27-34(21,25-7)26-8)10(24-7)13-4-2-3(17)12-5(15-30-35(22,28-10)31-15)14(4)29-33(20,32-36)23-6(13)11-2/h16,18-19,36H,1H2",C(C12C3(C(C4(O1)N5C6=C7C(=O)N=C(N6OP(=O)(OC5=N7)OS)N8OP(=O)(O4)O8)(OP(=O)(O2)O3)O)O)O,GVBCTZYRGBKNJP-UHFFFAOYSA-N,2,-4,1,1,NA,NA,NA,2,NA,NA,69,69,NA,NA,NA,137,NA,NA,3,4
129669930,Glutamic acid glutamate,290.23,C10H14N2O8,"InChI=1S/C10H14N2O8/c11-5-1-3-7(13)17-18-8(14)4-2-6(12)10(16)20-19-9(5)15/h5-6H,1-4,11-12H2/t5-,6?/m1/s1",C1CC(=O)OOC(=O)CCC(C(=O)OOC(=O)[C@@H]1N)N,IWJFFRXLMNLEMO-LWOQYNTDSA-N,2,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
129670235,Cytosal,139.11,C5H5N3O2,"InChI=1S/C5H5N3O2/c6-4-1-2-7-5(10)8(4)3-9/h1-3H,6H2",C1=C(N(C(=O)N=C1)C=O)N,XMDZXRNDBQSBSP-UHFFFAOYSA-N,2,-0.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
129670239,"(3R,6R,8S,9R,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11?,15+,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)OC5C3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-VMAFNFHJSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
129670240,"(3R,6R,8S,9R,12R,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10?,11+,15+,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)OC5C3([C@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-TUZHDGBNSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
129670653,Hydroxyperoxyeicosatetraenoic acid,336.5,C20H32O4,"InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)24-23/h12-18,21,23H,2-11H2,1H3",CCCCCCCCCCCC=CC=CC=CC=C(C(=O)OO)O,ACTOWMZQJMLKLE-UHFFFAOYSA-N,2,7.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
129670817,Succinyl concanavalin,616.5,C24H28N10O10,"InChI=1S/C24H28N10O10/c1-11-7-31(19-5-13(27-29-25)15(9-35)43-19)23(41)33(21(11)39)17(37)3-4-18(38)34-22(40)12(2)8-32(24(34)42)20-6-14(28-30-26)16(10-36)44-20/h7-8,13-16,19-20,35-36H,3-6,9-10H2,1-2H3/t13-,14-,15+,16+,19+,20+/m0/s1",CC1=CN(C(=O)N(C1=O)C(=O)CCC(=O)N2C(=O)C(=CN(C2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])C)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-],XHZLMNOPXNUQGI-MBLGUKAXSA-N,2,-0.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,1,2
129671755,Carboxy-methyldextran,562.5,C20H34O18,"InChI=1S/C20H34O18/c1-5(22)20(34,19(32)33)16(31)9(24)6(23)3-35-17-15(30)13(28)11(26)8(38-17)4-36-18-14(29)12(27)10(25)7(2-21)37-18/h6-18,21,23-31,34H,2-4H2,1H3,(H,32,33)/t6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16+,17+,18+,20+/m1/s1",CC(=O)[C@]([C@H]([C@@H]([C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)O)O)(C(=O)O)O,HNZWPEDTZMFFLQ-VKERGWFPSA-N,2,-7.4,1,NA,NA,NA,NA,1,NA,NA,71,NA,NA,NA,NA,71,NA,NA,2,2
129672827,Acetylsphingosine,341.5,C20H39NO3,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)19(21)20(24)17(2)22/h15-16,18-20,23-24H,3-14,21H2,1-2H3/b16-15+/t18-,19-,20?/m1/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](C(C(=O)C)O)N)O,VAUPHDNKIOCTJR-OUYGMTPXSA-N,2,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
129673760,l-Prolyl-N-methyl-d-leucyl-glycinamide,299.39,C14H26N4O3,"InChI=1S/C14H26N4O3/c1-9(2)7-11(13(20)17-8-12(15)19)18(3)14(21)10-5-4-6-16-10/h9-11,16H,4-8H2,1-3H3,(H2,15,19)(H,17,20)/t10-,11-/m0/s1/i3D",[2H]CN([C@@H](CC(C)C)C(=O)NCC(=O)N)C(=O)[C@@H]1CCCN1,BXCQMQVEMFYKJC-IUVRDYKQSA-N,1,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
129674321,(2R)-2-(Deuteriomethylamino)butanedioic acid,148.14,C5H9NO4,"InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1/i1D",[2H]CN[C@H](CC(=O)O)C(=O)O,HOKKHZGPKSLGJE-AMTNLJDYSA-N,0,-3.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129674357,Iodophenyltropane,327.2,C14H18IN,"InChI=1S/C14H18IN/c1-16-12-7-8-13(15)14(16,10-9-12)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13?,14+/m1/s1",CN1[C@@H]2CCC([C@]1(CC2)C3=CC=CC=C3)I,OBJJJBZKOBFGPL-YIOYIWSBSA-N,2,3.7,1,NA,NA,1,NA,NA,1,NA,89,NA,NA,89,NA,NA,89,NA,3,3
129674600,Carbon folate,1773.6,C77H72N28O24,"InChI=1S/C77H72N28O24/c78-73-98-57-53(65(114)102-73)90-41(29-86-57)25-82-37-9-1-33(2-10-37)61(110)94-45(69(118)119)17-21-49(106)126-77(127-50(107)22-18-46(70(120)121)95-62(111)34-3-11-38(12-4-34)83-26-42-30-87-58-54(91-42)66(115)103-74(79)99-58,128-51(108)23-19-47(71(122)123)96-63(112)35-5-13-39(14-6-35)84-27-43-31-88-59-55(92-43)67(116)104-75(80)100-59)129-52(109)24-20-48(72(124)125)97-64(113)36-7-15-40(16-8-36)85-28-44-32-89-60-56(93-44)68(117)105-76(81)101-60/h1-16,29-32,45-48,82-85H,17-28H2,(H,94,110)(H",C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)OC(OC(=O)CC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)NCC3=CN=C4C(=N3)C(=O)NC(=N4)N)(OC(=O)CC[C@@H](C(=O)O)NC(=O)C5=CC=C(C=C5)NCC6=CN=C7C(=N6)C(=O)NC(=N7)N)OC(=O)CC[C@@H](C(=O)O)NC(=O)C8=CC=C(C=C8)NCC9=CN=C1C(=N9)C(=O)NC(=N1)N)C(=O)O)NCC1=CN=C2C(=N1)C(=O)NC(=N2)N,SWMZDBSQRUBUGY-KVXOYYPDSA-N,2,-3.5,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
129674673,3-Fucosyl-N-acetyllactos-amine,561.5,C20H35NO17,"InChI=1S/C20H35NO17/c1-5-20(34,15(31)12(29)17(33)35-5)21(6(2)24)19(4-23)14(30)9(26)11(28)18(38-19)37-13-7(3-22)36-16(32)10(27)8(13)25/h5,7-18,22-23,25-34H,3-4H2,1-2H3/t5-,7+,8+,9+,10+,11+,12-,13+,14+,15+,16+,17?,18-,19+,20+/m0/s1",C[C@H]1[C@@]([C@@H]([C@@H](C(O1)O)O)O)(N(C(=O)C)[C@]2([C@@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O,BKYDDRSWYHVIHA-YQVZPMPGSA-N,2,-7.2,NA,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,2,2
129674765,"(2S,4R,5R,6S)-5-Acetamido-2-[(2R,3S,4R,5S,6R)-5-[(2S,3S,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3R,4R,5S,6R)-6-[(E,2R,3S)-2-[(2,2-dichloroacetyl)amino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",1391.3,C57H97Cl2N3O31,"InChI=1S/C57H97Cl2N3O31/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(70)27(62-51(81)50(58)59)24-84-53-43(79)41(77)45(33(22-66)87-53)89-55-44(80)49(93-57(56(82)83)18-29(71)35(60-25(2)68)48(92-57)37(73)30(72)19-63)46(34(23-67)88-55)90-52-36(61-26(3)69)47(39(75)32(21-65)85-52)91-54-42(78)40(76)38(74)31(20-64)86-54/h16-17,27-50,52-55,63-67,70-80H,4-15,18-24H2,1-3H3,(H,60,68)(H,61,69)(H,62,81)(H,82,83)/b17-16+/t27-,28+,29-,30-,31-,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,48+,49-,52+,53-,54-,5",CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO[C@H]1[C@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@H]([C@H]([C@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)C(Cl)Cl)O,CQCBGDOXLXRPIU-XXDAVWNGSA-N,4,-3.1,NA,NA,NA,4,NA,3,1,NA,NA,NA,NA,321,NA,241,80,NA,3,8
129674769,3-Mercaptopyruvate sulfur,270.3,C6H6O6S3,"InChI=1S/C6H6O6S3/c7-3(1-13)5(9)11-15-12-6(10)4(8)2-14/h13-14H,1-2H2",C(C(=O)C(=O)OSOC(=O)C(=O)CS)S,QGLRILZPKFICMK-UHFFFAOYSA-N,2,1,2,NA,NA,2,NA,1,NA,NA,164,NA,NA,164,NA,82,NA,NA,3,5
129674777,Azino-bis(3-ethylbenzothiazoline-6-sulfonic acid),518.7,C18H22N4O6S4,"InChI=1S/C18H22N4O6S4/c1-3-21-11-29(17-9-13(31(23,24)25)5-7-15(17)21)19-20-30-12-22(4-2)16-8-6-14(10-18(16)30)32(26,27)28/h5-10H,3-4,11-12H2,1-2H3,(H,23,24,25)(H,26,27,28)",CCN1CS(=NN=S2CN(C3=C2C=C(C=C3)S(=O)(=O)O)CC)C4=C1C=CC(=C4)S(=O)(=O)O,QLLFQPUPUZJCBX-UHFFFAOYSA-N,2,4,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
129674995,Serotonin sulphate,270.26,C10H10N2O5S,"InChI=1S/C10H10N2O5S/c11-4-3-7-8-5-6(13)1-2-9(8)12-10(7)16-18(14,15)17-12/h1-2,5,13H,3-4,11H2",C1=CC2=C(C=C1O)C(=C3N2OS(=O)(=O)O3)CCN,ZNOREZANCLCOPJ-UHFFFAOYSA-N,2,1.2,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
129675292,Dehydroporphyrin,308.3,C20H12N4,"InChI=1S/C20H12N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,22-23H",C1=CC2=CC3=NC(=CC4=CC=C(N4)C=C5C=CC(=N5)C=C1N2)C#C3,OZKZTWNFEDSVML-UHFFFAOYSA-N,2,3.5,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
129675308,alpha-Amino-3-hydroxy-5-methyl-isoxazole propionate,186.17,C7H10N2O4,"InChI=1S/C7H10N2O4/c1-2-5(10)12-3-4-6(8)7(11)9-13-4/h2-3,8H2,1H3,(H,9,11)",CCC(=O)OCC1=C(C(=O)NO1)N,KERNYUZYMIRYEI-UHFFFAOYSA-N,1,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
129675524,Carbonyloxycamptothecin,406.3,C21H14N2O7,"InChI=1S/C21H14N2O7/c1-2-20(27)12-11-16-15-9(6-8-4-3-5-10(17(11)24)14(8)22-15)7-23(16)18(25)13(12)21(28,29)30-19(20)26/h3-6,27-29H,2,7H2,1H3/t20-/m0/s1",CC[C@@]1(C2=C(C(=O)N3CC4=C5C3=C2C(=O)C6=CC=CC(=C4)C6=N5)C(OC1=O)(O)O)O,CTBBUKCKDBYFGF-FQEVSTJZSA-N,2,-1.1,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
129675540,Arachidonylethanolamine,333.6,C22H39NO,"InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21,23H2,1H3/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(CN)O,BGBDHFUCXWWFLS-DOFZRALJSA-N,2,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
129675619,Dichlorfluorescein,377.2,C18H10Cl2O5,"InChI=1S/C18H10Cl2O5/c21-9-5-6-12-13(7-9)24-14-8-15(22)19-20-16(14)18(12)11-4-2-1-3-10(11)17(23)25-18/h1-8,21-22H",C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3Cl=ClC(=C5)O,LYPXIDDMARBVPW-UHFFFAOYSA-N,2,4,2,NA,NA,NA,NA,1,NA,NA,155,NA,NA,NA,NA,77,NA,NA,2,3
129676607,Trigerminal,286,C4H4Ge3O,InChI=1S/C4H4Ge3O/c5-2-1-3-7(6)4-8/h1-4H/b3-1-,C(=C\\[Ge](=[Ge])C=O)\\C=[Ge],KPCZQYDEPVGXCO-IWQZZHSRSA-N,1,NULL,3,NA,NA,2,NA,5,1,NA,185,NA,NA,123,NA,308,62,NA,4,11
129678732,Dipyridothiazine,201.25,C10H7N3S,"InChI=1S/C10H7N3S/c1-3-7-9-8(4-2-5-11-9)14-13-10(7)12-6-1/h1-6H,(H,12,13)",C1=CC2=C(NSC3=C2N=CC=C3)N=C1,BIZNMDRDHFYXRA-UHFFFAOYSA-N,1,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129680593,(1-Anilinonaphthalen-2-yl) hydrogen sulfite,299.3,C16H13NO3S,"InChI=1S/C16H13NO3S/c18-21(19)20-15-11-10-12-6-4-5-9-14(12)16(15)17-13-7-2-1-3-8-13/h1-11,17H,(H,18,19)",C1=CC=C(C=C1)NC2=C(C=CC3=CC=CC=C32)OS(=O)O,LJSFIRBBNBRYBH-UHFFFAOYSA-N,0,4.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,1,1
129685579,"2,3',4,5-Tetrahydroxystilbene",244.24,C14H12O4,"InChI=1S/C14H12O4/c15-11-3-1-2-9(6-11)4-5-10-7-13(17)14(18)8-12(10)16/h1-8,15-18H",C1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2O)O)O,BTKIAQUFTPDMOW-UHFFFAOYSA-N,1,2.8,2,NA,NA,NA,NA,2,NA,NA,167,NA,NA,NA,NA,167,NA,NA,2,4
129686597,Methyl-aminoacridine,208.26,C14H12N2,"InChI=1S/C14H12N2/c1-9-6-7-13-11(14(9)15)8-10-4-2-3-5-12(10)16-13/h2-8H,15H2,1H3",CC1=C(C2=CC3=CC=CC=C3N=C2C=C1)N,ZSXLXOKFAYJDGI-UHFFFAOYSA-N,2,2.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129688310,Phosphoribosyl aminoimidazole,295.19,C8H14N3O7P,"InChI=1S/C8H14N3O7P/c9-8-10-3(7(11-8)19(15,16)17)6-5(14)4(13)2(1-12)18-6/h2,4-6,12-14H,1H2,(H3,9,10,11)(H2,15,16,17)/t2-,4-,5-,6?/m1/s1",C([C@@H]1[C@H]([C@H](C(O1)C2=C(N=C(N2)N)P(=O)(O)O)O)O)O,HSEDDXCYDQHMHN-HYVCQBOXSA-N,2,-3.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
129688311,2-Hydroxypropyl-cyclodextrin,1030.9,C39H66O31,"InChI=1S/C39H66O31/c1-9(46)8-58-33-26(57)39-64-15(7-45)32(33)70-38-25(56)20(51)30(13(5-43)63-38)68-36-23(54)18(49)28(11(3-41)61-36)66-34-21(52)16(47)27(10(2-40)59-34)65-35-22(53)17(48)29(12(4-42)60-35)67-37-24(55)19(50)31(69-39)14(6-44)62-37/h9-57H,2-8H2,1H3/t9?,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,38-,39-/m1/s1",CC(CO[C@@H]1[C@H]([C@@H]2O[C@@H]([C@@H]1O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H](O2)[C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)CO)O)O,WFSPZAOQWRYTTF-OIGSLJEYSA-N,2,-12.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129690033,Carbon geranylgeranyl pyrophosphate,1825.7,C83H132O28P8,"InChI=1S/C83H132O28P8/c1-65(2)33-21-37-69(9)41-25-45-73(13)49-29-53-77(17)57-61-92-112(84)96-81(100-116(88,101-81)108-112)97-113(85,93-62-58-78(18)54-30-50-74(14)46-26-42-70(10)38-22-34-66(3)4)109-117(89)102-82(103-117)98-114(86,94-63-59-79(19)55-31-51-75(15)47-27-43-71(11)39-23-35-67(5)6)110-118(90,104-82)105-83-99-115(87,111-119(91,106-83)107-83)95-64-60-80(20)56-32-52-76(16)48-28-44-72(12)40-24-36-68(7)8/h33-36,41-44,49-52,57-60H,21-32,37-40,45-48,53-56,61-64H2,1-20H3/b69-41+,70-42+,71-43+,72-44+,73-49+,",CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP1(=O)OC2(OP(=O)(O2)OP(=O)(OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)OC34OP(=O)(O3)OP(=O)(O4)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)OP(=O)(O1)OC56OP(=O)(O5)OP(=O)(O6)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C,OMGBCMNKSVCWBB-KHHOUPOGSA-N,2,22.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129690779,Cysteinyl-glutathione,410.5,C13H22N4O7S2,"InChI=1S/C13H22N4O7S2/c14-6(4-25)11(21)17-7(13(23)24)1-2-9(18)16-8(5-26)12(22)15-3-10(19)20/h6-8,25-26H,1-5,14H2,(H,15,22)(H,16,18)(H,17,21)(H,19,20)(H,23,24)/t6-,7-,8-/m0/s1",C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)NC(=O)[C@H](CS)N,OPOQGFXGJBLNLJ-FXQIFTODSA-N,2,-4.8,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,1,1
129691555,Trimethylchitosan,543.6,C21H41N3O13,"InChI=1S/C21H41N3O13/c1-19(6-27)21(3,32)20(2,31)15(24)18(37-19)36-14-8(5-26)34-17(10(23)12(14)29)35-13-7(4-25)33-16(30)9(22)11(13)28/h7-18,25-32H,4-6,22-24H2,1-3H3/t7-,8-,9-,10-,11-,12-,13?,14?,15+,16-,17+,18+,19-,20-,21-/m1/s1",C[C@]1([C@@]([C@]([C@H]([C@H](O1)OC2[C@H](O[C@H]([C@@H]([C@H]2O)N)OC3[C@H](O[C@H]([C@@H]([C@H]3O)N)O)CO)CO)N)(C)O)(C)O)CO,YTGFNSKXXNBCOO-NJUOGZKISA-N,2,-7.1,1,NA,NA,1,NA,1,NA,NA,69,NA,NA,69,NA,69,NA,NA,3,3
129691624,"2-Hydroxy-3-imino-1,2-dihydropyrrol",98.1,C4H6N2O,"InChI=1S/C4H6N2O/c5-3-1-2-6-4(3)7/h1-2,4,7H,5H2",C1=C(C(N=C1)O)N,BDISKOJMLWDTHR-UHFFFAOYSA-N,1,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129691710,"n-(3-Formyl-3,4-dehydropiperidino)lysine",255.31,C12H21N3O3,"InChI=1S/C12H21N3O3/c13-11(12(17)18)5-1-2-6-14-15-7-3-4-10(8-15)9-16/h4,9,11,14H,1-3,5-8,13H2,(H,17,18)",C1CN(CC(=C1)C=O)NCCCCC(C(=O)O)N,MDOAWQYXTUJFMM-UHFFFAOYSA-N,2,-2.6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,96,NA,191,NA,NA,2,3
129691924,Hexosylsphingosine,477.6,C24H47NO8,"InChI=1S/C24H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)22(30)24(32)23(31)21(29)20(28)18(16-26)33-24/h14-15,17-23,26-32H,2-13,16,25H2,1H3/b15-14+/t17-,18?,19-,20?,21?,22?,23?,24?/m1/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](C(C1(C(C(C(C(O1)CO)O)O)O)O)O)N)O,DHFHTNWDXYUZBB-PKAZRTGJSA-N,2,3.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,175,NA,88,88,NA,3,4
129692047,"[2-(Carboxymethyl)-1,2-dihydroxy-5-methyl-3-oxohexyl]-trimethylazanium",262.32,C12H24NO5,"InChI=1S/C12H23NO5/c1-8(2)6-9(14)12(18,7-10(15)16)11(17)13(3,4)5/h8,11,17-18H,6-7H2,1-5H3/p+1",CC(C)CC(=O)C(CC(=O)O)(C([N+](C)(C)C)O)O,OTUSSJGEYNMECS-UHFFFAOYSA-O,0,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129695097,"2-Deoxy-d,glucose",165.16,C6H12O5,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1/i2D",[2H]C(=O)C[C@H]([C@@H]([C@@H](CO)O)O)O,VRYALKFFQXWPIH-CLXJGOSUSA-N,2,-2.9,14,1,1,7,NA,25,NA,NA,721,51,51,360,NA,1287,NA,NA,5,48
129695131,4-Desoxypyridinphosphat,171.05,C5H2NO4P,InChI=1S/C5H2NO4P/c7-11-8-3-1-2-6-5(10-11)4(3)9-11/h1-2H,C1=CN=C2C3=C1OP(=O)(O3)O2,LBFQXQJUKPSSJX-UHFFFAOYSA-N,2,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129698397,"1-(4-Trimethylaminophenyl)-6-phenyl-1,3,5-hexatriene",289.4,C21H23N,"InChI=1S/C21H23N/c1-16-15-20(17(2)18(3)21(16)22)14-10-5-4-7-11-19-12-8-6-9-13-19/h4-15H,22H2,1-3H3/b5-4+,11-7+,14-10+",CC1=CC(=C(C(=C1N)C)C)/C=C/C=C/C=C/C2=CC=CC=C2,FYQNUOURDWTCKE-XTGGPQOQSA-N,1,5.9,4,2,NA,NA,NA,NA,NA,NA,304,152,NA,NA,NA,NA,NA,NA,2,6
129699594,Albuterol Sulphate,333.36,C13H19NO7S,"InChI=1S/C13H19NO7S/c1-13(2,3)14-5-9(16)7-4-10-11(17)8(6-15)12(7)21-22(18,19)20-10/h4,9,14-17H,5-6H2,1-3H3",CC(C)(C)NCC(C1=CC2=C(C(=C1OS(=O)(=O)O2)CO)O)O,GDTLSDWNPSRYBI-UHFFFAOYSA-N,2,0.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,1,1
129699704,3-[(4-Octadecyl) benzoyl]acrylic acid,428.6,C28H44O3,"InChI=1S/C28H44O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-24(18-4-2)25-20-16-17-21-26(25)27(29)22-23-28(30)31/h16-17,20-24H,3-15,18-19H2,1-2H3,(H,30,31)",CCCCCCCCCCCCCCC(CCC)C1=CC=CC=C1C(=O)C=CC(=O)O,DPZSVUNXOKCDSY-UHFFFAOYSA-N,1,10.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129702291,(N-Propargyl-(3r)aminoindan-5-yl)-ethyl methyl carbamate,272.34,C16H20N2O2,"InChI=1S/C16H20N2O2/c1-4-9-17-15-8-6-13-10-12(5-7-14(13)15)11(2)18-16(19)20-3/h1,5,7,10-11,15,17H,6,8-9H2,2-3H3,(H,18,19)/t11?,15-/m1/s1",CC(C1=CC2=C(C=C1)[C@@H](CC2)NCC#C)NC(=O)OC,WCEAGJPUEVIYOY-JOPIAHFSSA-N,2,1.7,16,9,NA,4,NA,7,3,7,1305,734,NA,326,NA,571,245,571,6,46
129704114,Triglyceride ketone,290.18,C10H10O10,"InChI=1S/C10H10O10/c11-1-4-5(14)19-10(3-13)6(15)9(2-12,7(16)18-4)20-8(10)17/h4,11-13H,1-3H2",C(C1C(=O)OC2(C(=O)C(C(=O)O1)(OC2=O)CO)CO)O,STEJVQZYGBPLDE-UHFFFAOYSA-N,1,-0.9,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
129705249,N-Propargyl-(3r)-aminoindan-5-yl-ethyl methyl carbamate,272.34,C16H20N2O2,"InChI=1S/C16H20N2O2/c1-4-9-17-15-8-6-13-10-12(5-7-14(13)15)11(2)18-16(19)20-3/h1,5,7,10-11,15,17H,6,8-9H2,2-3H3,(H,18,19)/t11-,15-/m1/s1",C[C@H](C1=CC2=C(C=C1)[C@@H](CC2)NCC#C)NC(=O)OC,WCEAGJPUEVIYOY-IAQYHMDHSA-N,1,1.7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
129705430,6-Nitro-sulfamoyl-benzo-quinoxaline-dione,334.27,C12H6N4O6S,"InChI=1S/C12H6N4O6S/c13-23(21,22)10-8-7(14-11(17)12(18)15-8)5-3-1-2-4-6(5)9(10)16(19)20/h1-4H,(H2,13,21,22)",C1=CC=C2C(=C1)C(=C(C3=NC(=O)C(=O)N=C23)S(=O)(=O)N)[N+](=O)[O-],BUCAACIFKDRGQK-UHFFFAOYSA-N,1,-0.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
129705442,(s)-2-Hydroxy-3-iodo-6-methoxy-([1-ethyl-2-pyrrolidinyl]methyl) benzamide,404.24,C15H21IN2O3,"InChI=1S/C15H21IN2O3/c1-3-18-12(21-2)8-9-15(18,16)13(19)10-6-4-5-7-11(10)14(17)20/h4-7,12-13,19H,3,8-9H2,1-2H3,(H2,17,20)/t12-,13-,15+/m0/s1",CCN1[C@H](CC[C@@]1([C@H](C2=CC=CC=C2C(=O)N)O)I)OC,AFMMYKODVKJNPD-KCQAQPDRSA-N,1,1.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
129709193,"5-Aminothieno[2,3-c]-pyridazine",151.19,C6H5N3S,"InChI=1S/C6H5N3S/c7-5-3-10-6-4(5)1-2-8-9-6/h1-3H,7H2",C1=CN=NC2=C1C(=CS2)N,ANEKKGDFFYLGKB-UHFFFAOYSA-N,1,0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
129709896,Epoxy eudesmane,222.37,C15H26O,"InChI=1S/C15H26O/c1-10(2)11-5-7-14(3)8-6-13-15(4,16-13)12(14)9-11/h10-13H,5-9H2,1-4H3/t11-,12+,13?,14-,15-/m1/s1",CC(C)[C@@H]1CC[C@@]2(CCC3[C@@]([C@H]2C1)(O3)C)C,CWCGLGOCRAARCN-JSPOSNOBSA-N,1,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129710039,(3-Ethyl-2-methyl-quinolin-6-yl)-(4-methoxy-cyclohexyl)-methanone methanesulfonate,405.5,C21H27NO5S,"InChI=1S/C21H27NO5S/c1-5-15-12-17-13-16(6-7-19(17)22-14(15)2)20(23)21(27-28(4,24)25)10-8-18(26-3)9-11-21/h6-7,12-13,18H,5,8-11H2,1-4H3",CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C3(CCC(CC3)OC)OS(=O)(=O)C)C,WWQSFJKQMWQLFW-UHFFFAOYSA-N,2,3.5,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,NA,NA,1,2
129711053,"Dibenzo(b,f)oxepin-10-yl-methyl-methyl-prop-2-ynyl-amine",275.3,C19H17NO,"InChI=1S/C19H17NO/c1-4-17(20(2)3)16-13-14-9-5-7-11-18(14)21-19-12-8-6-10-15(16)19/h1,5-13,17H,2-3H3",CN(C)C(C#C)C1=CC2=CC=CC=C2OC3=CC=CC=C31,PXFYQOXXWFJVRW-UHFFFAOYSA-N,1,3.6,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
129711208,Dichlorodihydrofluorescin,405.2,C20H14Cl2O5,"InChI=1S/C20H14Cl2O5/c21-18-13(24)8-15-17(19(18)22)16(10-3-1-2-4-11(10)20(25)26)12-6-5-9(23)7-14(12)27-15/h1-8,16,18-19,23-24H,(H,25,26)",C1=CC=C(C(=C1)C2C3=C(C=C(C=C3)O)OC4=C2C(C(C(=C4)O)Cl)Cl)C(=O)O,DTWLWCIFZXBKLQ-UHFFFAOYSA-N,2,3.3,1,1,NA,1,NA,4,NA,NA,76,76,NA,76,NA,304,NA,NA,4,7
129711634,S-Nitro-N-acetyl-d-l-penicillamine,237.25,C7H12N2O5S,"InChI=1S/C7H12N2O5S/c1-4(10)8-5(6(11)12)7(2,3)15-9(13)14/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1/i1D",[2H]CC(=O)N[C@H](C(=O)O)C(C)(C)S[N+](=O)[O-],GTMKBVNAJMQYKF-AVRDTINNSA-N,1,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129712035,Iodophenylnortropane,313.18,C13H16IN,"InChI=1S/C13H16IN/c14-11-5-3-10(4-6-11)13-8-1-2-12(15-13)7-9-13/h3-6,12,15H,1-2,7-9H2",C1CC2CCC(C1)(N2)C3=CC=C(C=C3)I,NRYIGMNPYXLQDK-UHFFFAOYSA-N,2,3.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
129712066,3beta-(4-Fluorophenyl) tropane,219.3,C14H18FN,"InChI=1S/C14H18FN/c1-16-13-6-7-14(16)9-11(8-13)10-2-4-12(15)5-3-10/h2-5,11,13-14H,6-9H2,1H3/t11?,13-,14+",CN1[C@@H]2CC[C@H]1CC(C2)C3=CC=C(C=C3)F,BLAAXADPZVMYMS-QXMXGUDHSA-N,2,3.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
129714361,"4,4-Diisothiocyanostilbene-2,2'-disulfonic acid",456.5,C16H12N2O6S4,"InChI=1S/C16H12N2O6S4/c19-27(20,21)14-4-2-1-3-12(14)5-6-13-7-8-16(17-10-25,18-11-26)9-15(13)28(22,23)24/h1-8H,9H2,(H,19,20,21)(H,22,23,24)",C1C(=C(C=CC1(N=C=S)N=C=S)C=CC2=CC=CC=C2S(=O)(=O)O)S(=O)(=O)O,FARBITDECVCXPZ-UHFFFAOYSA-N,2,3.8,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
129715486,"2-(5,5-Diphenyl-1,2-dihydrotetrazol-3-ium-3-yl)-4,5-dimethyl-1,3-thiazole",336.4,C18H18N5S,"InChI=1S/C18H17N5S/c1-13-14(2)24-17(19-13)23-21-18(20-22-23,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,21H,1-2H3/p+1",CC1=C(SC(=N1)[N+]2=NC(NN2)(C3=CC=CC=C3)C4=CC=CC=C4)C,YXHDFKBHADJBTB-UHFFFAOYSA-O,0,5.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129715757,"(5R)-5-Amino-1,3,2lambda2-dioxaplumbocane-4,8-dione",352,C5H7NO4Pb,"InChI=1S/C5H9NO4.Pb/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);/q;+2/p-2/t3-;/m1./s1",C1CC(=O)O[Pb]OC(=O)[C@@H]1N,XTKPFJGFPVVVHC-AENDTGMFSA-L,2,NULL,1,NA,NA,1,NA,2,NA,NA,96,NA,NA,96,NA,191,NA,NA,3,4
129716265,"Quinolyl-valyl-O-methylaspartyl-[-2,6-difluorophenoxy]-methyl ketone",1025,C53H52F4N6O11,"InChI=1S/C53H52F4N6O11/c1-27(2)43(62-39-23-21-29-13-7-9-19-35(29)58-39)52(69)60-37(25-41(64)71-5)45(66)50(73-48-31(54)15-11-16-32(48)55)47(68)51(74-49-33(56)17-12-18-34(49)57)46(67)38(26-42(65)72-6)61-53(70)44(28(3)4)63-40-24-22-30-14-8-10-20-36(30)59-40/h7-24,27-28,37-38,43-44,50-51H,25-26H2,1-6H3,(H,58,62)(H,59,63)(H,60,69)(H,61,70)/t37-,38-,43-,44-,50?,51?/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC(=O)OC)C(=O)C(C(=O)C(C(=O)[C@H](CC(=O)OC)NC(=O)[C@H](C(C)C)NC1=NC2=CC=CC=C2C=C1)OC3=C(C=CC=C3F)F)OC4=C(C=CC=C4F)F)NC5=NC6=CC=CC=C6C=C5,BIEMYXWOOXPGNY-JEUGERAXSA-N,2,9.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
129716557,Carboxypiperazinylpropylphosphonic acid,252.2,C8H17N2O5P,"InChI=1S/C8H17N2O5P/c11-8(12)15-16(13,14)7-1-4-10-5-2-9-3-6-10/h9H,1-7H2,(H,11,12)(H,13,14)",C1CN(CCN1)CCCP(=O)(O)OC(=O)O,UXXFTHXWUGOCIL-UHFFFAOYSA-N,1,-5.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129716995,trans-Farnesylthiosalicylic acid,380.6,C22H36O3S,"InChI=1S/C22H36O3S/c1-5-16(2)9-6-10-17(3)11-7-12-18(4)15-26-20-14-8-13-19(21(20)23)22(24)25/h8,13-14,16-18,23H,5-7,9-12,15H2,1-4H3,(H,24,25)",CCC(C)CCCC(C)CCCC(C)CSC1=CC=CC(=C1O)C(=O)O,HNGNBSFQWZPNTQ-UHFFFAOYSA-N,2,8.7,1,1,1,NA,NA,2,NA,NA,80,80,80,NA,NA,159,NA,NA,4,5
129717314,n'-Aminooxymethylcarbonylhydrazino d-biotin,347.39,C12H21N5O5S,"InChI=1S/C12H21N5O5S/c13-22-5-9(18)15-16-17-11-7(14-12(17)21)6-23-8(11)3-1-2-4-10(19)20/h7-8,11,16H,1-6,13H2,(H,14,21)(H,15,18)(H,19,20)/t7-,8-,11-/m0/s1",C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)N(C(=O)N2)NNC(=O)CON,YYRLNEFRXKHHRG-LAEOZQHASA-N,4,-2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129717320,Lactos-amine,357.31,C12H23NO11,"InChI=1S/C12H23NO11/c13-12(2-15)9(20)5(17)7(19)11(24-12)23-8-3(1-14)22-10(21)6(18)4(8)16/h3-11,14-21H,1-2,13H2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12-/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@](O2)(CO)N)O)O)O)O,ZDARPKRNINXZOZ-PPURIGPDSA-N,2,-5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
129717448,Dicarbonyl methylglyoxal,124.05,C5O4,InChI=1S/C5O4/c6-1-2-3(7)5(9)4(2)8,C(=C1C(=O)C(=O)C1=O)=O,RFZXZPHROPIMRV-UHFFFAOYSA-N,1,-0.3,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,247,NA,NA,1,3
129718466,Aza-adenosine,268.23,C9H12N6O4,"InChI=1S/C9H12N6O4/c10-7-5-8(12-2-11-7)14(3-13-5)15-9(18)6(17)4(1-16)19-15/h2-4,6,9,16-18H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1",C1=NC(=C2C(=N1)N(C=N2)N3[C@@H]([C@@H]([C@H](O3)CO)O)O)N,SZJBPJPCNJDFNM-NVMQTXNBSA-N,2,-1.1,2,NA,NA,2,NA,2,1,NA,160,NA,NA,160,NA,160,80,NA,4,7
129718486,8-Hydroxy-2-(n-dipropylamino) tetralin,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-12-17(16(18)4-2)15-11-7-9-13-8-5-6-10-14(13)15/h7,9,11,16,18H,3-6,8,10,12H2,1-2H3",CCCN(C1=CC=CC2=C1CCCC2)C(CC)O,UROJVEWKYZWQCT-UHFFFAOYSA-N,2,4.7,3,NA,NA,NA,NA,1,NA,NA,263,NA,NA,NA,NA,88,NA,NA,2,4
129718522,"5-Methoxy-N,N-dimethyltryptamine oxalate",304.3,C15H16N2O5,"InChI=1S/C15H16N2O5/c1-16(2)7-6-10-11-8-9(20-3)4-5-12(11)17-13(10)21-14(18)15(19)22-17/h4-5,8H,6-7H2,1-3H3",CN(C)CCC1=C2N(C3=C1C=C(C=C3)OC)OC(=O)C(=O)O2,OFWPFDYOJLNPMO-UHFFFAOYSA-N,1,2.7,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129718715,n-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)-n-(2-pyridinyl) cyclohexane carboxamide,422.6,C25H34N4O2,"InChI=1S/C25H34N4O2/c1-31-23-12-6-5-11-22(23)29-18-16-28(17-19-29)15-13-20-10-7-14-26-24(20)27-25(30)21-8-3-2-4-9-21/h5-7,10-12,14,21H,2-4,8-9,13,15-19H2,1H3,(H,26,27,30)",COC1=CC=CC=C1N2CCN(CC2)CCC3=C(N=CC=C3)NC(=O)C4CCCCC4,ZCRNNBVLTXSKME-UHFFFAOYSA-N,2,4.3,2,NA,NA,1,NA,1,1,NA,155,NA,NA,78,NA,78,78,NA,4,5
129718968,N-n-Propyl-N-phenylethyl-p-(3-hydroxy-phenyl) ethylamine,283.4,C19H25NO,"InChI=1S/C19H25NO/c1-4-8-16-11-12-17(14(3)20)18(19(16)21)13(2)15-9-6-5-7-10-15/h5-7,9-14,21H,4,8,20H2,1-3H3",CCCC1=C(C(=C(C=C1)C(C)N)C(C)C2=CC=CC=C2)O,RLICOSNUEIHGCX-UHFFFAOYSA-N,1,4.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
129718982,Dimethylpiperazinyl-propylcarbazole,321.5,C21H27N3,"InChI=1S/C21H27N3/c1-4-7-17-20-19(16-8-5-6-9-18(16)23-20)14(2)15(3)21(17)24-12-10-22-11-13-24/h5-6,8-9,22-23H,4,7,10-13H2,1-3H3",CCCC1=C(C(=C(C2=C1NC3=CC=CC=C32)C)C)N4CCNCC4,ZAQJZQSXZFTSMD-UHFFFAOYSA-N,1,4.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
129720381,Cysteine-thiol-disulfide,186.4,C3H8NS4,"InChI=1S/C3H8NS4/c4-3(1-5)2-8(6)7/h3,5H,1-2,4H2/q-1/t3-/m0/s1",C([C@@H](C[S-](=S)=S)N)S,ZTOFWKANQWUCQL-VKHMYHEASA-N,1,2.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
129720867,Hydroxyiodobenzyl-propanediamine,306.14,C10H15IN2O,"InChI=1S/C10H15IN2O/c1-9(11,14)10(12,13)7-8-5-3-2-4-6-8/h2-6,14H,7,12-13H2,1H3",CC(C(CC1=CC=CC=C1)(N)N)(O)I,LADQYWCJVZNRBI-UHFFFAOYSA-N,1,0.6,2,1,NA,NA,NA,NA,NA,NA,191,96,NA,NA,NA,NA,NA,NA,2,3
129722257,Caffeineon,208.17,C8H8N4O3,"InChI=1S/C8H8N4O3/c1-10-3-9-6-5(10)7(14)12(4-13)8(15)11(6)2/h3-4H,1-2H3",CN1C=NC2=C1C(=O)N(C(=O)N2C)C=O,WFBXVWRBPHCHID-UHFFFAOYSA-N,2,-0.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
129722876,(Phospho-)creatine,193.1,C4H8N3O4P,"InChI=1S/C4H8N3O4P/c1-7(4(5)6)2(3(8)9)12(10)11/h2H,1H3,(H3,5,6)(H,8,9)",CN(C(C(=O)O)P(=O)=O)C(=N)N,CWSPUWLDOVALNL-UHFFFAOYSA-N,1,-2.5,2,NA,1,1,NA,2,NA,NA,169,NA,85,85,NA,169,NA,NA,4,6
129723314,Tryptophan-d,205.23,C11H12N2O2,"InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i/hD",[2H]OC(=O)[C@H](CC1=CNC2=CC=CC=C21)N,QIVBCDIJIAJPQS-XDACSXLQSA-N,1,-1.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,1,1
129723524,Dimethyl-aminoethyl p-chlorophenoxyacetate,257.709,C12H16ClNO3,"InChI=1S/C12H16ClNO3/c1-12(2,14)8-17-11(15)7-16-10-5-3-9(13)4-6-10/h3-6H,7-8,14H2,1-2H3",CC(C)(COC(=O)COC1=CC=C(C=C1)Cl)N,WBFRLSJCTCJARM-UHFFFAOYSA-N,1,2.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129724567,(s)-N-(4-Nitrophenoxycarbonyl) phenyl-alanine methoxyethyl ester,388.4,C19H20N2O7,"InChI=1S/C19H20N2O7/c1-14(18(22)27-13-12-26-2)20(15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)21(24)25/h3-11,14H,12-13H2,1-2H3/t14-/m0/s1",C[C@@H](C(=O)OCCOC)N(C1=CC=CC=C1)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-],KSGPMESCVVDSKH-AWEZNQCLSA-N,1,3.2,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
129724751,gamma-Carboxyethyl hydroxychroman,222.24,C12H14O4,"InChI=1S/C12H14O4/c1-7(12(14)15)9-6-11(13)16-10-5-3-2-4-8(9)10/h2-5,7,9,11,13H,6H2,1H3,(H,14,15)",CC(C1CC(OC2=CC=CC=C12)O)C(=O)O,VHLRILFJKNCXJV-UHFFFAOYSA-N,2,1.6,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,166,NA,NA,1,2
129725199,beta-Galactosylsphingosine,461.6,C24H47NO7,"InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)21(29)24-23(31)22(30)20(28)18(16-26)32-24/h14-15,17-24,26-31H,2-13,16,25H2,1H3/b15-14+/t17-,18-,19-,20+,21?,22+,23-,24+/m1/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](C([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)N)O,VACUXIMTKPTEFY-XUELPETFSA-N,2,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129725409,9-Oxononanoyl cholesterol,540.9,C36H60O3,"InChI=1S/C36H60O3/c1-26(24-29(38)14-9-7-5-6-8-10-23-37)12-11-13-27(2)32-17-18-33-31-16-15-28-25-30(39)19-21-35(28,3)34(31)20-22-36(32,33)4/h15,23,26-27,30-34,39H,5-14,16-22,24-25H2,1-4H3/t26?,27-,30+,31+,32-,33+,34+,35+,36-/m1/s1",C[C@H](CCCC(C)CC(=O)CCCCCCCC=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,KTJYAQBSFLEOJU-VAKOUUSGSA-N,3,9.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
129726654,"1,3-Capryloyl-2-arachidonoyl glycerol",504.7,C31H52O5,"InChI=1S/C31H52O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-22-24-27(30(35)31(36)29(34)26-32)28(33)25-23-20-8-6-4-2/h10-11,13-14,16-17,19,21,27,29,31-32,34,36H,3-9,12,15,18,20,22-26H2,1-2H3/b11-10-,14-13-,17-16-,21-19-",CCCCCCCC(=O)C(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)C(=O)C(C(CO)O)O,VROJBIAVAVZJGL-ATLWAXJLSA-N,4,7.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129728756,7-O-Galloyl-D-sedoheptulose,363.29,C14H18O11,"InChI=1S/C14H18O11/c15-3-8(18)11(21)13(23)12(22)9(19)4-25-14(24)5-1-6(16)10(20)7(17)2-5/h1-2,9,11-13,15-17,19-23H,3-4H2/t9-,11-,12-,13+/m1/s1/i1D",[2H]C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O,FECIIGWIXFGAPK-ONZVPGLISA-N,4,-2.7,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
129729391,l-Glutamic acid glutamate,290.23,C10H14N2O8,"InChI=1S/C10H14N2O8/c11-5-1-3-7(13)17-18-8(14)4-2-6(12)10(16)20-19-9(5)15/h5-6H,1-4,11-12H2/t5-,6+",C1CC(=O)OOC(=O)CC[C@@H](C(=O)OOC(=O)[C@@H]1N)N,IWJFFRXLMNLEMO-OLQVQODUSA-N,1,-1.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129730170,N-(2-Propynyl)-2-(5-benzyloxy-indolyl) methylamine,290.4,C19H18N2O,"InChI=1S/C19H18N2O/c1-3-11-21-18-10-9-17(12-16(18)13-19(21)20-2)22-14-15-7-5-4-6-8-15/h1,4-10,12-13,20H,11,14H2,2H3",CNC1=CC2=C(N1CC#C)C=CC(=C2)OCC3=CC=CC=C3,VCASRSLHVJXVQN-UHFFFAOYSA-N,3,4,NA,NA,NA,7,NA,4,1,NA,NA,NA,NA,607,NA,347,87,NA,3,12
129733644,Non-acetylsalicylic acid,520.5,C25H28O12,"InChI=1S/C25H28O12/c1-10(26)22(11(2)27)19(21(35)36)20(37-18(9)34)23(12(3)28,13(4)29)25(16(7)32,17(8)33)24(22,14(5)30)15(6)31/h1-9H3,(H,35,36)",CC(=O)C1(C(=C(C(C(C1(C(=O)C)C(=O)C)(C(=O)C)C(=O)C)(C(=O)C)C(=O)C)OC(=O)C)C(=O)O)C(=O)C,AHVJRYCNHJPUDP-UHFFFAOYSA-N,2,-2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
129734200,Quercetin pivaloyl ester,386.4,C20H18O8,"InChI=1S/C20H18O8/c1-20(2,3)19(27)13-11(23)7-12-14(15(13)24)16(25)17(26)18(28-12)8-4-5-9(21)10(22)6-8/h4-7,21-24,26H,1-3H3",CC(C)(C)C(=O)C1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O,IVWCHLGMOQQIAM-UHFFFAOYSA-N,1,3.3,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
129734312,Iodowillardiine,325.06,C7H8IN3O4,"InChI=1S/C7H8IN3O4/c8-4(6(13)15-9)3-11-2-1-5(12)10-7(11)14/h1-2,4H,3,9H2,(H,10,12,14)",C1=CN(C(=O)NC1=O)CC(C(=O)ON)I,BHFKNSSXSLJXSO-UHFFFAOYSA-N,2,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129734368,n-Formylmethioninamide,176.24,C6H12N2O2S,"InChI=1S/C6H12N2O2S/c1-11-3-2-5(7)6(10)8-4-9/h4-5H,2-3,7H2,1H3,(H,8,9,10)/t5-/m0/s1",CSCC[C@@H](C(=O)NC=O)N,FPSJJBFAPMJUQD-YFKPBYRVSA-N,1,-0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129734904,"2-Benzyl-5,6-dimethoxy-2-(piperidin-1-ylmethyl)-3H-inden-1-one",379.5,C24H29NO3,"InChI=1S/C24H29NO3/c1-27-21-13-19-16-24(15-18-9-5-3-6-10-18,17-25-11-7-4-8-12-25)23(26)20(19)14-22(21)28-2/h3,5-6,9-10,13-14H,4,7-8,11-12,15-17H2,1-2H3",COC1=C(C=C2C(=C1)CC(C2=O)(CC3=CC=CC=C3)CN4CCCCC4)OC,LUBZAXYQOJWPMX-UHFFFAOYSA-N,1,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129735013,Adamantylaminosulfate,396.5,C20H32N2O4S,"InChI=1S/C20H32N2O4S/c23-27(24,25-21-19-7-13-1-14(8-19)3-15(2-13)9-19)26-22-20-10-16-4-17(11-20)6-18(5-16)12-20/h13-18,21-22H,1-12H2",C1C2CC3CC1CC(C2)(C3)NOS(=O)(=O)ONC45CC6CC(C4)CC(C6)C5,ZNTOMVRBINSKJJ-UHFFFAOYSA-N,1,4.6,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
129735028,Carboxypiperazinyl propylphosphonic acid,252.2,C8H17N2O5P,"InChI=1S/C8H17N2O5P/c1-2-7-16(13,14-8(11)12)15-10-5-3-9-4-6-10/h9H,2-7H2,1H3,(H,11,12)",CCCP(=O)(OC(=O)O)ON1CCNCC1,WLYGBEPXYYQNDT-UHFFFAOYSA-N,3,-2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129735059,alpha-Glyceryl phosphoryl ethanolamine,193.09,C5H8NO5P,"InChI=1S/C5H8NO5P/c6-5(4(10)12(5)11)3(9)2(8)1-7/h2,7-8,11H,1,6H2",C(C(C(=O)C1(C(=O)P1O)N)O)O,DKWMJXQCDJYURG-UHFFFAOYSA-N,1,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129735766,3'-Fucosyl-N-acetyllactosamine,529.5,C20H35NO15,"InChI=1S/C20H35NO15/c1-5-10(25)12(27)13(28)17(33-5)20(32)15(29)8(4-23)35-19(16(20)30)36-14-7(3-22)34-18(31)9(11(14)26)21-6(2)24/h5,7-19,22-23,25-32H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11+,12+,13-,14+,15-,16-,17?,18?,19-,20-/m0/s1",C[C@H]1[C@H]([C@H]([C@@H](C(O1)[C@@]2([C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O,NPILGOUGHHHISI-GHEJXXCGSA-N,2,-6.6,NA,1,1,NA,NA,NA,NA,NA,NA,78,78,NA,NA,NA,NA,NA,2,2
129735841,4-Fluorobenzyl-dimethyl-silyl-methanamine,194.3,C10H13FNSi,"InChI=1S/C10H13FNSi/c1-10(2,13)12-7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3",CC(C)(NCC1=CC=C(C=C1)F)[Si],SOZLBESCLXZBQL-UHFFFAOYSA-N,1,NULL,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
129735842,Benzyl-dimethyl-silyl-methanamine,176.31,C10H14NSi,"InChI=1S/C10H14NSi/c1-10(2,12)11-8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3",CC(C)(NCC1=CC=CC=C1)[Si],VXFGKYZZDVZARL-UHFFFAOYSA-N,1,NULL,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
129735975,Aluminium adenosine triphosphate,1617.4,C30H36Al4N15O39P9,"InChI=1S/3C10H16N5O13P3.4Al/c3*11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;/h3*2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;;/q;;;4*+3/p-12/t3*4-,6-,7-,10-;;;;/m111..../s1",C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP4(=O)O[Al]5OP(=O)(O4)OP(=O)(O5)O[Al]6OP(=O)(OP(=O)(O6)OP7(=O)O[Al](O7)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC1=C(N=CN=C19)N)O)O)OP1(=O)O[Al]2OP(=O)(O2)O1)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O)O)N,DIUOVRRKLJSUGB-MWFRGHMESA-B,1,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129737813,3-Amino thioacridone,242.3,C13H10N2OS,"InChI=1S/C13H10N2OS/c14-17-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13(10)16/h1-7H,14H2,(H,15,16)",C1=CC=C2C(=C1)C(=O)C3=C(N2)C=C(C=C3)SN,NOJHJWOMJSGLNE-UHFFFAOYSA-N,2,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
129738033,2-(4'-Methyl-aminophenyl)-6-hydroxybenzothiazole,256.32,C14H12N2OS,"InChI=1S/C14H12N2OS/c1-8-2-4-10(11(15)6-8)14-16-12-5-3-9(17)7-13(12)18-14/h2-7,17H,15H2,1H3",CC1=CC(=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)N,QNRPHCCHROQPRI-UHFFFAOYSA-N,2,3.4,7,1,NA,NA,NA,NA,NA,NA,607,87,NA,NA,NA,NA,NA,NA,2,8
129738097,"N-[(2S)-1-(2-Carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide",405.4,C17H23N7O5,"InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10?,11-,12?/m0/s1",CN1C(=O)CC(NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCCC3C(=O)N,LQZAIAZUDWIVPM-CXQJBGSLSA-N,0,-3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129748092,"Pyrrolo[3,4-f]indole-5,7-dione",186.17,C10H6N2O2,"InChI=1S/C10H6N2O2/c13-9-6-3-5-1-2-11-8(5)4-7(6)10(14)12-9/h1-4,11H,(H,12,13,14)",C1=CNC2=CC3=C(C=C21)C(=O)NC3=O,BIVIHBUHEDLFGM-UHFFFAOYSA-N,1,0.8,2,NA,NA,3,NA,2,NA,NA,186,NA,NA,279,NA,186,NA,NA,3,7
129758642,N-(Adamant-2-yl)hexamethylenimine,235.41,C16H29N,"InChI=1S/C16H29N/c17-6-4-2-1-3-5-16-14-8-12-7-13(10-14)11-15(16)9-12/h12-16H,1-11,17H2",C1C2CC3CC1CC(C2)C3CCCCCCN,RADBUKSRRFVPLW-UHFFFAOYSA-N,2,4.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,1,1
129761399,Ethylmethylhydroxypyridine succinate,251.23,C12H13NO5,"InChI=1S/C12H13NO5/c1-2-3-7-11-8(6-13-12(7)16)17-9(14)4-5-10(15)18-11/h6H,2-5H2,1H3,(H,13,16)",CCCC1=C2C(=CNC1=O)OC(=O)CCC(=O)O2,OJMOGMOGAUXACC-UHFFFAOYSA-N,4,0.1,NA,1,NA,NA,NA,1,NA,NA,NA,79,NA,NA,NA,79,NA,NA,2,2
129773618,Thiazolyl-pyrazoline,153.21,C6H7N3S,"InChI=1S/C6H7N3S/c1-2-8-9(4-1)6-7-3-5-10-6/h1-3,5,8H,4H2",C1C=CNN1C2=NC=CS2,RUCXYIJZTXRIJA-UHFFFAOYSA-N,1,1.7,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
129774408,epsilon-Carboxy-methyl-lysine,204.22,C8H16N2O4,"InChI=1S/C8H16N2O4/c1-10-6(8(13)14)4-2-3-5(9)7(11)12/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5?,6-/m0/s1",CN[C@@H](CCCC(C(=O)O)N)C(=O)O,HRGCAZUYBJZUHM-GDVGLLTNSA-N,2,-5.4,3,NA,NA,NA,NA,NA,NA,NA,246,NA,NA,NA,NA,NA,NA,NA,1,3
129775073,n-Methyl-d-aspartic acid glutamate,290.23,C10H14N2O8,"InChI=1S/C10H14N2O8/c1-12-6-4-8(14)18-19-9(15)5(11)2-3-7(13)17-20-10(6)16/h5-6,12H,2-4,11H2,1H3/t5-,6?/m1/s1",CNC1CC(=O)OOC(=O)[C@@H](CCC(=O)OOC1=O)N,DWDFTXRGAJOXRC-LWOQYNTDSA-N,2,-1.1,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
129777830,(N-Propargyl-(3s)aminoindan-5-yl)-ethyl methyl carbamate,272.34,C16H20N2O2,"InChI=1S/C16H20N2O2/c1-4-9-17-15-8-6-13-10-12(5-7-14(13)15)11(2)18-16(19)20-3/h1,5,7,10-11,15,17H,6,8-9H2,2-3H3,(H,18,19)/t11?,15-/m0/s1",CC(C1=CC2=C(C=C1)[C@H](CC2)NCC#C)NC(=O)OC,WCEAGJPUEVIYOY-MHTVFEQDSA-N,2,1.7,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
129779654,"3,5-Bis(styryl)isoxazole",273.3,C19H15NO,InChI=1S/C19H15NO/c1-3-7-16(8-4-1)11-13-18-15-19(21-20-18)14-12-17-9-5-2-6-10-17/h1-15H,C1=CC=C(C=C1)C=CC2=CC(=NO2)C=CC3=CC=CC=C3,ZHJGWSNJLOHKAP-UHFFFAOYSA-N,1,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129781570,"Pyrimido[1,2]-benzimidazole",170.17,C9H6N4,"InChI=1S/C9H6N4/c1-2-8-7(4-10-5-11-8)9-6(1)3-12-13-9/h1-2,4-5H,3H2",C1C2=C(C3=CN=CN=C3C=C2)N=N1,ZYVCGTXWOCYPJR-UHFFFAOYSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129787222,"1,2,3,6-Methyl-phenyl-tetrahydropyridine",173.25,C12H15N,"InChI=1S/C12H15N/c1-11-5-7-12(8-6-11)13-9-3-2-4-10-13/h3,5-9H,2,4,10H2,1H3",CC1=CC=C(C=C1)N2CCCC=C2,XZCNOFVKVLPXAU-UHFFFAOYSA-N,2,3.2,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,1,2
129791648,Triazolopyridopyrimidine,172.15,C7H4N6,"InChI=1S/C7H4N6/c1-4-6(2-8-3-9-4)10-7-5(1)11-13-12-7/h1-3H,(H,10,11,12,13)",C1=C2C(=NC3=NNN=C31)C=NC=N2,WJINJUFEMFWMRN-UHFFFAOYSA-N,1,0,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129814479,Dimethyl aminochalcone,251.32,C17H17NO,"InChI=1S/C17H17NO/c1-12(15-10-6-7-11-16(15)18)13(2)17(19)14-8-4-3-5-9-14/h3-11H,18H2,1-2H3",CC(=C(C)C(=O)C1=CC=CC=C1)C2=CC=CC=C2N,OSLJYJFNPRJBSN-UHFFFAOYSA-N,1,4,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129816394,Pyrazolobenzothiazine,187.22,C9H5N3S,InChI=1S/C9H5N3S/c1-2-8-7(5-10-12-8)9-6(1)3-4-11-13-9/h1-5H,C1=CC2=NN=CC2=C3C1=CC=NS3,QMSZOBYCMZJFQZ-UHFFFAOYSA-N,1,0.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
129817287,"1-(4-Aminophenyl)-4-methyl-7,8-methylenedioxy-4,5-dihydro-3-methyl carbamoyl-2,3-benzodiazepine",352.4,C19H20N4O3,"InChI=1S/C19H20N4O3/c1-19(18(21)24)9-12-7-15-16(26-10-25-15)8-14(12)17(22-23(19)2)11-3-5-13(20)6-4-11/h3-8H,9-10,20H2,1-2H3,(H2,21,24)",CC1(CC2=CC3=C(C=C2C(=NN1C)C4=CC=C(C=C4)N)OCO3)C(=O)N,MRVODVFESATPCI-UHFFFAOYSA-N,1,2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129817342,l-Prolyl-l-leucyl glycinamide,284.35,C13H24N4O3,"InChI=1S/C13H24N4O3/c1-8(2)6-10(13(20)17-11(18)7-14)16-12(19)9-4-3-5-15-9/h8-10,15H,3-7,14H2,1-2H3,(H,16,19)(H,17,18,20)/t9-,10-/m0/s1",CC(C)C[C@@H](C(=O)NC(=O)CN)NC(=O)[C@@H]1CCCN1,YCZMBYFPSZVCID-UWVGGRQHSA-N,2,-1.5,NA,NA,NA,7,1,1,3,NA,NA,NA,NA,549,78,78,235,NA,4,12
129818314,Spirostenol,414.6,C27H42O3,"InChI=1S/C27H42O3/c1-17-9-13-27(29-16-17)22(15-28)24-23(30-27)14-21-19-8-7-18-6-4-5-11-25(18,2)20(19)10-12-26(21,24)3/h15,17-21,23-24,28H,4-14,16H2,1-3H3/t17?,18?,19-,20+,21+,23+,24+,25+,26+,27-/m1/s1",CC1CC[C@@]2(C(=CO)[C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CCCC6)C)C)OC1,XEMAZQRIKQEVPH-NLXSHYKESA-N,2,6.7,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
129819481,7-Isopent-enyloxycoumarin,230.26,C14H14O3,"InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-10H,1-2H3",CC(C)C=COC1=CC2=C(C=C1)C=CC(=O)O2,AYWJQSLCECDROK-UHFFFAOYSA-N,2,3.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
129821177,2-(4'-Methyl-aminophenyl)benzothiazole,240.33,C14H12N2S,"InChI=1S/C14H12N2S/c1-9-6-7-10(11(15)8-9)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3",CC1=CC(=C(C=C1)C2=NC3=CC=CC=C3S2)N,UVMCSWYACYNJQQ-UHFFFAOYSA-N,2,3.9,3,NA,NA,NA,NA,1,NA,NA,273,NA,NA,NA,NA,91,NA,NA,2,4
129821263,3-Quinuclidinyl 2-(5-bromothienyl)-2-thienylglycolate,430.4,C17H20BrNO3S2,"InChI=1S/C17H20BrNO3S2/c18-14-3-2-13(24-14)17(6-1-9-23-17)15(20)16(21)22-12-10-19-7-4-11(12)5-8-19/h1-3,9,11-12,15,20H,4-8,10H2",C1CN2CCC1C(C2)OC(=O)C(C3(CC=CS3)C4=CC=C(S4)Br)O,ZHRXCFDUYIFJNW-UHFFFAOYSA-N,3,3.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129821359,Bromocriptine methylate,668.6,C33H42BrN5O5,"InChI=1S/C33H42BrN5O5/c1-17(2)13-25-30(41)38-12-8-11-26(38)33(43-6)39(25)31(42)32(44-33,18(3)4)36-29(40)19-14-21-20-9-7-10-23-27(20)22(28(34)35-23)15-24(21)37(5)16-19/h7,9-10,14,17-19,24-26,35H,8,11-13,15-16H2,1-6H3,(H,36,40)/t19-,24-,25+,26+,32-,33+/m1/s1",CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)OC,HRZKVJHMWBNFIM-JBLKEQKZSA-N,2,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129821848,"6-Chloro-2',3'-dideoxyguanosine",287.7,C10H14ClN5O3,"InChI=1S/C10H14ClN5O3/c11-10(18)7-8(14-9(12)15-10)16(4-13-7)6-2-1-5(3-17)19-6/h4-6,17-18H,1-3H2,(H3,12,14,15)/t5-,6+,10?/m0/s1",C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC(=NC3(O)Cl)N,JEZBOWZXUFLSEV-HIJFXMFQSA-N,4,-1.6,NA,1,NA,NA,NA,3,NA,NA,NA,85,NA,NA,NA,254,NA,NA,2,4
129821900,5-Hydroxym-ethylcytosine,155.15,C6H9N3O2,"InChI=1S/C6H9N3O2/c1-4(10)9-5(7)2-3-8-6(9)11/h2-4,10H,7H2,1H3",CC(N1C(=CC=NC1=O)N)O,QVLRUAAGWLTGDX-UHFFFAOYSA-N,1,-0.6,1,1,NA,1,NA,1,NA,NA,78,78,NA,78,NA,78,NA,NA,4,4
129822168,"4,5-Dihydroxy-6,8-dimethyl-7-methoxyflavanone",314.3,C18H18O5,"InChI=1S/C18H18O5/c1-9-13(19)12-14(20)15(21)18(11-7-5-4-6-8-11)23-17(12)10(2)16(9)22-3/h4-8,14,18-20H,1-3H3",CC1=C(C2=C(C(=C1OC)C)OC(C(=O)C2O)C3=CC=CC=C3)O,YXWPBWQLZIXQIC-UHFFFAOYSA-N,1,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129823187,Dicyanometh-ylene-4h-pyran,146.15,C8H6N2O,"InChI=1S/C8H6N2O/c9-5-7(6-10)8-3-1-2-4-11-8/h2-4,7H,1H2",C1C=COC(=C1)C(C#N)C#N,VANUZOUKNOQAAE-UHFFFAOYSA-N,1,0.8,2,NA,NA,NA,NA,2,NA,NA,162,NA,NA,NA,NA,162,NA,NA,2,4
129823688,Imino serine,118.09,C3H6N2O3,"InChI=1S/C3H6N2O3/c4-5-2(1-6)3(7)8/h2,4,6H,1H2,(H,7,8)/t2-/m0/s1",C([C@@H](C(=O)O)N=N)O,BUYNKFXAOVFXLA-REOHCLBHSA-N,1,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129826633,"2-Phenylimidazo[1,2-a]pyridineacetamide",253.3,C15H15N3O,"InChI=1S/C15H15N3O/c16-13(19)10-15(12-6-2-1-3-7-12)11-18-9-5-4-8-14(18)17-15/h1-9H,10-11H2,(H2,16,19)",C1C(N=C2N1C=CC=C2)(CC(=O)N)C3=CC=CC=C3,UOCXRAVMWCTRBR-UHFFFAOYSA-N,1,0.4,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,1,2
129829470,"r(+)-[(6,7-Dichloro-2-cyclopentyl-2,3-dihydro-2-methyl-1-oxo-1h-inden-5-yl)-oxy] acetic acid",357.2,C17H18Cl2O4,"InChI=1S/C17H18Cl2O4/c1-8-13(9-4-2-3-5-9)10-6-11(23-7-12(20)21)15(18)16(19)14(10)17(8)22/h6,8-9,13H,2-5,7H2,1H3,(H,20,21)/t8-,13+/m1/s1",C[C@@H]1[C@H](C2=CC(=C(C(=C2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3,FRTVSBFKKAKPAB-OQPBUACISA-N,2,5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129829969,trans-5-(1'-Hydroxy-3'-methylbutyl)-3-methyldihydrofuran-2-one,186.25,C10H18O3,"InChI=1S/C10H18O3/c1-6(2)4-8(11)9-5-7(3)10(12)13-9/h6-9,11H,4-5H2,1-3H3/t7-,8?,9+/m0/s1",C[C@H]1C[C@@H](OC1=O)C(CC(C)C)O,JOINRCOGXXPQPT-UBGVJBJISA-N,1,1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129829974,trans-5-(1'-Oxo-3'-methylbutyl)-3-methyldihydrofuran-2-one,184.23,C10H16O3,"InChI=1S/C10H16O3/c1-6(2)4-8(11)9-5-7(3)10(12)13-9/h6-7,9H,4-5H2,1-3H3/t7-,9+/m0/s1",C[C@H]1C[C@@H](OC1=O)C(=O)CC(C)C,AUGUPBPOXHBNOS-IONNQARKSA-N,1,1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129831061,Carbon farnesyl pyrophosphate,1553.2,C63H100O28P8,"InChI=1S/C63H100O28P8/c1-49(2)25-17-29-53(9)33-21-37-57(13)41-45-72-92(64)76-61(80-96(68,81-61)88-92)77-93(65,73-46-42-58(14)38-22-34-54(10)30-18-26-50(3)4)89-97(69)82-62(83-97)78-94(66,74-47-43-59(15)39-23-35-55(11)31-19-27-51(5)6)90-98(70,84-62)85-63-79-95(67,91-99(71,86-63)87-63)75-48-44-60(16)40-24-36-56(12)32-20-28-52(7)8/h25-28,33-36,41-44H,17-24,29-32,37-40,45-48H2,1-16H3",CC(=CCCC(=CCCC(=CCOP1(=O)OC2(OP(=O)(O2)OP(=O)(OCC=C(C)CCC=C(C)CCC=C(C)C)OC34OP(=O)(O3)OP(=O)(O4)OCC=C(C)CCC=C(C)CCC=C(C)C)OP(=O)(O1)OC56OP(=O)(O5)OP(=O)(O6)OCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C,QIQLPQKNPMECPE-UHFFFAOYSA-N,2,15.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129834126,"(e,e)-1-Iodo-2,5-bis(3-hydroxycarbonyl-4-methoxy)styryl-benzene",454.2,C18H15IO6,"InChI=1S/C18H15IO6/c19-15-9-14(24-10-16(20)21)8-13(18(15)25-11-17(22)23)7-6-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,21)(H,22,23)/b7-6+",C1=CC=C(C=C1)/C=C/C2=C(C(=CC(=C2)OCC(=O)O)I)OCC(=O)O,LZNDLLQYFXXEJQ-VOTSOKGWSA-N,2,4,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
129834519,Guanosine-5'-O-(2-thio)diphosphate,501.22,C10H9N5O13P2S,"InChI=1S/C10H9N5O13P2S/c16-1-2-4(17)5(18)10(22-2)13-7-3-6(19)12-8(15-26-30(21,24-10)27-15)14(7)25-29(20,28-31)23-9(13)11-3/h2,4-5,16-18,31H,1H2",C(C1C(C(C2(O1)N3C4=C5C(=O)N=C(N4OP(=O)(OC3=N5)OS)N6OP(=O)(O2)O6)O)O)O,KGBCXUXHPAMRMH-UHFFFAOYSA-N,1,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
129835546,"3-Thiomethyl-5,6-(dichlorophenyl)-1,2,4-triazine",272.15,C10H7Cl2N3S,"InChI=1S/C10H7Cl2N3S/c11-6-1-2-7(8(12)3-6)9-4-13-15-10(5-16)14-9/h1-4,16H,5H2",C1=CC(=C(C=C1Cl)Cl)C2=CN=NC(=N2)CS,CPYITBDWIFNQLH-UHFFFAOYSA-N,1,2.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129843964,"2,4-Disulfonyl alpha-phenyl tertiary butyl nitrone",305.4,C11H15NO5S2,"InChI=1S/C11H15NO5S2/c1-11(2,3)10(12-13)8-5-4-7(18(14)15)6-9(8)19(16)17/h4-5,8,13H,6H2,1-3H3",CC(C)(C)C(=NO)C1C=CC(=S(=O)=O)CC1=S(=O)=O,SRHWORQGHZESJE-UHFFFAOYSA-N,2,0.8,NA,1,NA,NA,NA,2,NA,NA,NA,90,NA,NA,NA,179,NA,NA,2,3
129844040,gamma-Glutamylspermidine,274.36,C12H26N4O3,"InChI=1S/C12H26N4O3/c13-6-3-8-15-7-1-2-9-16-11(17)5-4-10(14)12(18)19/h10,15H,1-9,13-14H2,(H,16,17)(H,18,19)/t10-/m0/s1",C(CCNC(=O)CC[C@@H](C(=O)O)N)CNCCCN,UDSKGBFGTTXSBC-JTQLQIEISA-N,1,-4.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
129844428,"(8E)-Octadeca-1,8-diene-4,6-diyne-3,10-diol",274.4,C18H26O2,"InChI=1S/C18H26O2/c1-3-5-6-7-8-12-15-18(20)16-13-10-9-11-14-17(19)4-2/h4,13,16-20H,2-3,5-8,12,15H2,1H3/b16-13+",CCCCCCCCC(/C=C/C#CC#CC(C=C)O)O,OOLOUZMPEFSKTD-DTQAZKPQSA-N,1,4.8,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
129844525,"(3s)-7-(3,4-Dihydroxyphenyl)-1-phenyl-(1e)-1-hepten-3-ol",298.4,C19H22O3,"InChI=1S/C19H22O3/c20-17(12-10-15-6-2-1-3-7-15)9-5-4-8-16-11-13-18(21)19(22)14-16/h1-3,6-7,10-14,17,20-22H,4-5,8-9H2/b12-10+/t17-/m0/s1",C1=CC=C(C=C1)/C=C/[C@H](CCCCC2=CC(=C(C=C2)O)O)O,VXYIEATTWOPBHH-JICACKBISA-N,3,4.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
129844626,Mannosyl-lactate,252.22,C9H16O8,"InChI=1S/C9H16O8/c1-3(11)8(15)17-9-7(14)6(13)5(12)4(2-10)16-9/h3-7,9-14H,2H2,1H3/t3?,4-,5-,6+,7+,9?/m1/s1",CC(C(=O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O,NAWATOUOKLIYOX-USFZCOCPSA-N,2,-2.3,NA,NA,1,1,NA,1,NA,NA,NA,NA,100,100,NA,100,NA,NA,3,3
129846109,"3-Cyano-N-(1,3-diphenyl-1h-pyrazol-5-yl) benzamide",364.4,C23H16N4O,"InChI=1S/C23H16N4O/c24-16-20-21(17-10-4-1-5-11-17)26-27(19-14-8-3-9-15-19)22(20)25-23(28)18-12-6-2-7-13-18/h1-15H,(H,25,28)",C1=CC=C(C=C1)C2=NN(C(=C2C#N)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4,ZFTWBDNFOOVSDU-UHFFFAOYSA-N,2,5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
129846153,Cyclopropyl chromane,174.24,C12H14O,"InChI=1S/C12H14O/c1-2-4-11-9(3-1)7-8-12(13-11)10-5-6-10/h1-4,10,12H,5-8H2",C1CC1C2CCC3=CC=CC=C3O2,XKTGJFKCEMNSEQ-UHFFFAOYSA-N,2,3.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129846323,Thiobutyltriphenylphosphonium bromide,430.4,C22H23BrPS,"InChI=1S/C22H22BrPS/c1-2-9-22(25)18-14-16-21(17-15-18)24(23,19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-8,10-17,22H,2,9H2,1H3/p+1",CCCC(C1=CC=C(C=C1)[P+](C2=CC=CC=C2)(C3=CC=CC=C3)Br)S,BDIXEDLTTFIJHR-UHFFFAOYSA-O,1,7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129846453,"n-(2,5-Dimethoxybenzyl)-n-(4-fluoro-2-phenoxyphenyl) acetamide",395.4,C23H22FNO4,"InChI=1S/C23H22FNO4/c1-15(26)25-21-11-10-20(24)19(23(21)29-17-7-5-4-6-8-17)14-16-13-18(27-2)9-12-22(16)28-3/h4-13H,14H2,1-3H3,(H,25,26)",CC(=O)NC1=C(C(=C(C=C1)F)CC2=C(C=CC(=C2)OC)OC)OC3=CC=CC=C3,MKBYPTSVWVPNOO-UHFFFAOYSA-N,1,4.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129846777,Nitro-arachidonic acid,349.5,C20H31NO4,"InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20(22)23)21(24)25/h6-7,9-10,12-13,15-16,19H,2-5,8,11,14,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-15-",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(C(=O)O)[N+](=O)[O-],ABZAGCVTOPNISQ-DOFZRALJSA-N,2,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
129847313,2-((Diethylamino)methyl)-1-hydroxy-3-(3-methylbut-2-enyloxy)-9h-xanthen-9-one,381.5,C23H27NO4,"InChI=1S/C23H27NO4/c1-5-24(6-2)14-17-19(27-12-11-15(3)4)13-20-21(23(17)26)22(25)16-9-7-8-10-18(16)28-20/h7-11,13,26H,5-6,12,14H2,1-4H3",CCN(CC)CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3O2)OCC=C(C)C,AROITTZPMKAQSP-UHFFFAOYSA-N,1,5.2,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129847429,N-Isobutyl-N-(4-methoxyphenylsulfonyl) glycyl hydroxamic acid,360.38,C14H20N2O7S,"InChI=1S/C14H20N2O7S/c1-9(2)6-10-7-11(23-3)4-5-12(10)24(21,22)16(8-13(17)18)14(19)15-20/h4-5,7,9,20H,6,8H2,1-3H3,(H,15,19)(H,17,18)",CC(C)CC1=C(C=CC(=C1)OC)S(=O)(=O)N(CC(=O)O)C(=O)NO,SDEWTWJHOIYSIK-UHFFFAOYSA-N,2,1.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
129847533,N-Ribosyl-dihydronicotinamide,256.25,C11H16N2O5,"InChI=1S/C11H16N2O5/c14-5-7-8(15)9(16)11(18-7)13-10(17)6-2-1-3-12-4-6/h1-3,6-9,11,14-16H,4-5H2,(H,13,17)/t6?,7-,8-,9-,11?/m1/s1",C1C(C=CC=N1)C(=O)NC2[C@@H]([C@@H]([C@H](O2)CO)O)O,AOTCMBIOAOPSOK-PKNFABCVSA-N,2,-2.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
129847570,Boc-d-fluoromethylketone,296.3,C13H20F2O5,"InChI=1S/C13H20F2O5/c1-12(2,3)19-10(17)7(14)9(16)8(15)11(18)20-13(4,5)6/h7-8H,1-6H3/i1D,4D",[2H]CC(C)(C)OC(=O)C(C(=O)C(C(=O)OC(C)(C)C[2H])F)F,YTDLWUBCJRROJQ-DRSKVUCWSA-N,2,2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
129848322,"n-Palmitoyl-s-[2,3-bis(palmitoyloxy)-(2rs)-propyl]-[r]-cysteinyl-[s]-seryl-[s]-lysyl-[s]-lysyl-[s]-lysyl-[s]-lysyl-[s]-lysine",1638.4,C87H168N12O14S,"InChI=1S/C87H168N12O14S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-58-78(101)93-77(69-114-68-70(113-80(103)60-42-39-36-33-30-27-24-21-18-15-12-9-6-3)67-112-79(102)59-41-38-35-32-29-26-23-20-17-14-11-8-5-2)86(109)99-76(66-100)85(108)97-73(55-45-50-63-90)83(106)95-71(53-43-48-61-88)81(104)94-72(54-44-49-62-89)82(105)96-74(56-46-51-64-91)84(107)98-75(87(110)111)57-47-52-65-92/h70-77,100H,4-69,88-92H2,1-3H3,(H,93,101)(H,94,104)(H,95,106)(H,96,105)(H,97,108)(H,98,107)(H,99,109)(H,110,111)/t70?,71-,72-,73-,74-,75-,7",CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O,NWDSTBYQYRRXAH-WCJMTPFCSA-N,1,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129848487,Pyridinyl-butadienyl-benzothiazole,264.3,C16H12N2S,"InChI=1S/C16H12N2S/c1-2-3-10-15-18-16-12(7-6-9-14(16)19-15)13-8-4-5-11-17-13/h2-11H,1H2",C=CC=CC1=NC2=C(C=CC=C2S1)C3=CC=CC=N3,IXBLYSCJWHVFHT-UHFFFAOYSA-N,2,4.4,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,186,93,NA,2,3
129848746,N-Adamantyl-4-methylthiazol-2-amine,248.39,C14H20N2S,"InChI=1S/C14H20N2S/c1-9-8-17-13(15-9)16-14-5-10-2-11(6-14)4-12(3-10)7-14/h8,10-12H,2-7H2,1H3,(H,15,16)",CC1=CSC(=N1)NC23CC4CC(C2)CC(C4)C3,JMRLYCMPIVIOSE-UHFFFAOYSA-N,3,4.3,1,NA,NA,1,NA,1,NA,NA,89,NA,NA,89,NA,89,NA,NA,3,3
129848878,Ethynyl-2-deoxyuridine,252.22,C11H12N2O5,"InChI=1S/C11H12N2O5/c1-2-12-9(16)3-4-13(11(12)17)10-5-7(15)8(6-14)18-10/h1,3-4,7-8,10,14-15H,5-6H2/t7-,8+,10+/m0/s1",C#CN1C(=O)C=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,DFBAPAOKPXRHNZ-QXFUBDJGSA-N,2,-1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
129848897,"N-[N-(3,5-Difluorophenacetyl)-L-alanyl]-(S)-phenylglycine t-butyl ester",446.4,C23H24F2N2O5,"InChI=1S/C23H24F2N2O5/c1-22(2,3)32-20(29)13-27-17-5-7-18(8-6-17)31-21(30)23(27,4)26-19(28)11-14-9-15(24)12-16(25)10-14/h5-10,12H,11,13H2,1-4H3,(H,26,28)/t23-/m0/s1",C[C@]1(C(=O)OC2=CC=C(N1CC(=O)OC(C)(C)C)C=C2)NC(=O)CC3=CC(=CC(=C3)F)F,MGQJYJOBCNMOJL-QHCPKHFHSA-N,2,3.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
129849170,6-Methoxy-8-quinolyl-p-toluenesulfonamide,328.4,C17H16N2O3S,"InChI=1S/C17H16N2O3S/c1-11-5-6-14(23(18,20)21)10-15(11)16-9-13(22-2)8-12-4-3-7-19-17(12)16/h3-10H,1-2H3,(H2,18,20,21)",CC1=C(C=C(C=C1)S(=O)(=O)N)C2=C3C(=CC(=C2)OC)C=CC=N3,LQQFMUFLPNCGPT-UHFFFAOYSA-N,1,2.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129849543,r-(+)-Hydroxy-2-(di-n-propylamino)tetralin,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-11-17(12-4-2)15-10-9-13-7-5-6-8-14(13)16(15)18/h5-8,15-16,18H,3-4,9-12H2,1-2H3/t15?,16-/m1/s1",CCCN(CCC)C1CCC2=CC=CC=C2[C@H]1O,RCRBVJFAYTWJOK-OEMAIJDKSA-N,1,3.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
129849567,3-Amino-4-[2-(dimethylaminomethylphenylthio)]-benzonitrile,283.4,C16H17N3S,"InChI=1S/C16H17N3S/c1-19(2)11-12-3-6-14(7-4-12)20-16-8-5-13(10-17)9-15(16)18/h3-9H,11,18H2,1-2H3",CN(C)CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C#N)N,QCUOZONBAJMUAJ-UHFFFAOYSA-N,1,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,1,1
129849669,Palmitoyl oxine,320.5,C21H36O2,"InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-23-21/h15-16,18-19,21H,2-14,17H2,1H3",CCCCCCCCCCCCCCCC(=O)C1C=CC=CO1,PELYSZPTZQSIRN-UHFFFAOYSA-N,1,8.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
129850339,Glucosylstigmasterol,590.8,C35H58O7,"InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-16-23(37)17-29(34(22,6)27(24)14-15-33(25,26)5)35(41)32(40)31(39)30(38)28(18-36)42-35/h8-10,19-21,23-32,36-41H,7,11-18H2,1-6H3/b9-8+/t20-,21?,23-,24+,25-,26+,27+,28-,29?,30-,31+,32-,33-,34+,35?/m1/s1",CCC(/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(C(C[C@@H](C4)O)C5([C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)C(C)C,CZVANPQWLYCLDW-PKKWSHEYSA-N,2,5.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129850912,"(s)-(-)-3,5-Dichloro-N-((1-ethyl-2-pyrrolidinyl)methyl)-2-hydroxy-6-methoxy benzamide",347.2,C15H20Cl2N2O3,"InChI=1S/C15H20Cl2N2O3/c1-2-19-10-6-9-12(19)13(16)15(17,21)22-18-14(20)11-7-4-3-5-8-11/h3-5,7-8,12-13,21H,2,6,9-10H2,1H3,(H,18,20)/t12-,13-,15-/m0/s1",CCN1CCC[C@H]1[C@@H]([C@](O)(ONC(=O)C2=CC=CC=C2)Cl)Cl,NLEMHHSWQXRGGK-YDHLFZDLSA-N,1,2.8,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
129851304,Glutamyl-4-aminobutane,202.25,C9H18N2O3,"InChI=1S/C9H18N2O3/c10-6-2-1-3-8(12)7(11)4-5-9(13)14/h7H,1-6,10-11H2,(H,13,14)/t7-/m0/s1",C(CCN)CC(=O)[C@H](CCC(=O)O)N,MPVQYGJXLMSYHF-ZETCQYMHSA-N,2,-3.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129851715,Mannosyl glyceramide,267.23,C9H17NO8,"InChI=1S/C9H17NO8/c11-1-3(13)8(17)10-9-7(16)6(15)5(14)4(2-12)18-9/h3-7,9,11-16H,1-2H2,(H,10,17)/t3?,4-,5-,6+,7+,9?/m1/s1",C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)NC(=O)C(CO)O)O)O)O)O,XLJMOXZZXDLZJX-USFZCOCPSA-N,1,-3.3,1,NA,1,2,NA,2,NA,NA,90,NA,90,179,NA,179,NA,NA,4,6
129851755,Fluoroethylcarazolol,344.4,C20H25FN2O2,"InChI=1S/C20H25FN2O2/c1-12(2)22-10-14(24)11-25-20-15(13(3)21)8-9-18-19(20)16-6-4-5-7-17(16)23-18/h4-9,12-14,22-24H,10-11H2,1-3H3",CC(C)NCC(COC1=C(C=CC2=C1C3=CC=CC=C3N2)C(C)F)O,XXPJYSBDOSAJLS-UHFFFAOYSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129852069,"[2-(Carboxymethyl)-2-hydroxy-3-oxododeca-4,6,8-trienyl]-trimethylazanium",310.4,C17H28NO4,"InChI=1S/C17H27NO4/c1-5-6-7-8-9-10-11-12-15(19)17(22,13-16(20)21)14-18(2,3)4/h7-12,22H,5-6,13-14H2,1-4H3/p+1",CCCC=CC=CC=CC(=O)C(CC(=O)O)(C[N+](C)(C)C)O,DMMFWIXOCMDAAU-UHFFFAOYSA-O,0,1.8,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,1,1
129852077,Bupropion chloride,274.18,C13H17Cl2NO,"InChI=1S/C13H17Cl2NO/c1-8(16-13(2,3)4)12(17)9-6-5-7-10(14)11(9)15/h5-8,16H,1-4H3",CC(C(=O)C1=C(C(=CC=C1)Cl)Cl)NC(C)(C)C,BREZTFOHVPWINE-UHFFFAOYSA-N,2,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,1,1
129852123,4-Amino-5-(4-chlorophenyl)-7-(t-butyl) pyrazol,249.74,C13H16ClN3,"InChI=1S/C13H16ClN3/c1-13(9-15,12-6-7-16-17-12)8-10-2-4-11(14)5-3-10/h2-7H,8-9,15H2,1H3,(H,16,17)",CC(CC1=CC=C(C=C1)Cl)(CN)C2=CC=NN2,ULGGNFGQLQXJIT-UHFFFAOYSA-N,1,2.5,2,NA,NA,NA,NA,1,NA,NA,179,NA,NA,NA,NA,90,NA,NA,2,3
129852398,3-(1h-Imidazol-5-yl)-N-[2-(1h-imidazol-5-yl)ethyl] propanamide,233.27,C11H15N5O,"InChI=1S/C11H15N5O/c1-2-11(17)14-4-3-9-5-13-8-16(9)10-6-12-7-15-10/h5-8H,2-4H2,1H3,(H,12,15)(H,14,17)",CCC(=O)NCCC1=CN=CN1C2=CN=CN2,VAZRKQGXUVGMBE-UHFFFAOYSA-N,1,0.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129852443,Aluminium d-aspartate,447.22,C12H15Al2N3O12,"InChI=1S/3C4H7NO4.2Al/c3*5-2(4(8)9)1-3(6)7;;/h3*2H,1,5H2,(H,6,7)(H,8,9);;/q;;;2*+3/p-6/t3*2-;;/m100../s1",C1[C@@H](C(=O)O[Al](OC1=O)OC(=O)C[C@H](C(=O)O[Al]2OC(=O)C[C@@H](C(=O)O2)N)N)N,ISKYLUCTHCGMFO-XHTJLUFBSA-H,1,NULL,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
129858541,Dihydroxyphenyl-valerolactone,208.21,C11H12O4,"InChI=1S/C11H12O4/c12-9-6-7-15-10(13)11(9,14)8-4-2-1-3-5-8/h1-5,9,12,14H,6-7H2",C1COC(=O)C(C1O)(C2=CC=CC=C2)O,LMESPAQBGCFPFB-UHFFFAOYSA-N,3,0.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129858568,alpha-l-Rhamnopyranosyl-(1-2)alpha-l-rhamnopyranosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid,650.8,C32H58O13,"InChI=1S/C32H58O13/c1-5-7-9-11-13-15-20(33)17-22(35)32(31(41)42,21(34)16-14-12-10-8-6-2)29-28(26(39)24(37)18(3)43-29)45-30-27(40)25(38)23(36)19(4)44-30/h18-21,23-30,33-34,36-40H,5-17H2,1-4H3,(H,41,42)/t18-,19-,20?,21?,23-,24-,25+,26+,27+,28+,29+,30-,32?/m0/s1",CCCCCCCC(CC(=O)C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)(C(CCCCCCC)O)C(=O)O)O,NUQWOJSEFZUTLJ-ZRCPRGLCSA-N,2,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
129858606,Diethyl-2-phenyl-2-tellurophenyl vinyl phosphonate,418.9,C16H20O3PTe,"InChI=1S/C16H20O3PTe/c1-4-13-12-21-16(15(13)5-2,19-20(17)18-6-3)14-10-8-7-9-11-14/h6-12,15H,3-5H2,1-2H3/q+1",CCC1C(=C[Te]C1(C2=CC=CC=C2)O[P+](=O)OC=C)CC,WBJLYCUCNJLINL-UHFFFAOYSA-N,1,NULL,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,90,NA,179,NA,NA,2,3
129858804,Diphenyl methyl sulfinylacetamide,273.4,C15H15NO2S,"InChI=1S/C15H15NO2S/c1-12(15(16)17)19(18,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H2,16,17)",CC(=S(=O)(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N,JLJLKFURMXRRDL-UHFFFAOYSA-N,1,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129862521,S-Linolenoyl glutathione,567.7,C28H45N3O7S,"InChI=1S/C28H45N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(35)39-21-23(27(36)30-20-25(33)34)31-24(32)19-18-22(29)28(37)38/h3-4,6-7,9-10,22-23H,2,5,8,11-21,29H2,1H3,(H,30,36)(H,31,32)(H,33,34)(H,37,38)/b4-3-,7-6-,10-9-",CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N,MQTAHPDMMDYVPZ-PDBXOOCHSA-N,2,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129865524,(e)-N-(3-Iodoprop-2-enyl)-2-carbomethoxy-3-(4-methylphenyl) nortropane,425.3,C19H24INO2,"InChI=1S/C19H24INO2/c1-13-8-11-17(21-14-5-3-6-15(21)10-9-14)18(19(22)23-2)16(13)7-4-12-20/h4,8,11-12,14-15H,3,5-7,9-10H2,1-2H3/b12-4+",CC1=C(C(=C(C=C1)N2C3CCCC2CC3)C(=O)OC)C/C=C/I,NEODPFODIOTAIU-UUILKARUSA-N,1,5.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
129865562,1-Palmitoyl-2-(pyren-1-yl)hexanoyl-sn-glycero-3-phosphoglycerol,782.9,C44H63O10P,"InChI=1S/C44H63O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-40(48)52-30-35(46)31-53-55(50,51)54-44(39(47)29-45)43(49)38(21-6-4-2)36-27-25-34-24-23-32-19-18-20-33-26-28-37(36)42(34)41(32)33/h18-20,23-28,35,38-39,44-47H,3-17,21-22,29-31H2,1-2H3,(H,50,51)/t35-,38?,39?,44?/m1/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC(C(CO)O)C(=O)C(CCCC)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O,AXXMUUAMBDAAKF-RZJDFDLMSA-N,1,10.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129865704,Aza-resveratrol,229.23,C13H11NO3,"InChI=1S/C13H11NO3/c15-11-5-2-9(3-6-11)1-4-10-7-12(16)8-13(17)14-10/h1-8,15H,(H2,14,16,17)",C1=CC(=CC=C1C=CC2=CC(=CC(=O)N2)O)O,MOPAANQHDBQYHF-UHFFFAOYSA-N,2,1.5,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
129865715,"1,1-Bis(3'-indolyl)-1-(p-t-butylphenyl)methane",378.5,C27H26N2,"InChI=1S/C27H26N2/c1-27(2,3)23-14-12-22(13-15-23)26(28-18-16-20-8-4-6-10-24(20)28)29-19-17-21-9-5-7-11-25(21)29/h4-19,26H,1-3H3",CC(C)(C)C1=CC=C(C=C1)C(N2C=CC3=CC=CC=C32)N4C=CC5=CC=CC=C54,LJXVHABBDBURAE-UHFFFAOYSA-N,4,7.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,93,NA,NA,93,NA,2,2
129865909,Monochloropivaloylquercetin,420.8,C20H17ClO8,"InChI=1S/C20H17ClO8/c1-20(2,7-21)19(28)13-11(24)6-12-14(15(13)25)16(26)17(27)18(29-12)8-3-4-9(22)10(23)5-8/h3-6,22-25,27H,7H2,1-2H3",CC(C)(CCl)C(=O)C1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O,XYHGHJDZJLOEBX-UHFFFAOYSA-N,1,3.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
129866077,Chitosan-chloride,535.9,C18H34ClN3O13,"InChI=1S/C18H34ClN3O13/c19-18(3-25)14(29)11(28)8(22)17(35-18)34-13-5(2-24)32-16(7(21)10(13)27)33-12-4(1-23)31-15(30)6(20)9(12)26/h4-17,23-30H,1-3,20-22H2/t4-,5-,6-,7-,8-,9-,10-,11-,12?,13?,14+,15-,16+,17+,18+/m1/s1",C([C@@H]1C([C@@H]([C@H]([C@@H](O1)O)N)O)O[C@H]2[C@@H]([C@H](C([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@](O3)(CO)Cl)O)O)N)O)N)O,ZLUDDCXCXXRDQY-CNSPSRQQSA-N,2,-7.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,1,1
129866260,(Dicyanovinyl)julolidine,249.31,C16H15N3,"InChI=1S/C16H15N3/c17-10-12(11-18)9-14-6-8-19-7-2-4-13-3-1-5-15(14)16(13)19/h1,3,5,9,14H,2,4,6-8H2",C1CC2=C3C(=CC=C2)C(CCN3C1)C=C(C#N)C#N,OLRULTRKOADQDF-UHFFFAOYSA-N,2,2.7,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,191,NA,191,NA,NA,2,4
129868948,"1,1-Bis(3'-indolyl)-1-(p-trifluoromethylphenyl)methane",390.4,C24H17F3N2,"InChI=1S/C24H17F3N2/c25-24(26,27)20-11-9-19(10-12-20)23(28-15-13-17-5-1-3-7-21(17)28)29-16-14-18-6-2-4-8-22(18)29/h1-16,23H",C1=CC=C2C(=C1)C=CN2C(C3=CC=C(C=C3)C(F)(F)F)N4C=CC5=CC=CC=C54,RKAKPBKBOYALRD-UHFFFAOYSA-N,5,6.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
129869009,"N-Cyclopropyl-3-methyl-1,3-thiazol-2-imine",154.24,C7H10N2S,"InChI=1S/C7H10N2S/c1-9-4-5-10-7(9)8-6-2-3-6/h4-6H,2-3H2,1H3",CN1C=CSC1=NC2CC2,MHZPSZHGEOGSQK-UHFFFAOYSA-N,0,1.1,2,NA,NA,1,NA,2,NA,NA,177,NA,NA,89,NA,177,NA,NA,3,5
129876692,Estradiol alone,316.4,C19H24O4,"InChI=1S/C19H24O4/c1-19-7-6-12-11(14(19)4-5-16(19)22)3-2-10-8-15(21)18(23)13(9-20)17(10)12/h8-9,11-14,16,21-22H,2-7H2,1H3/t11-,12+,13?,14+,16+,19+/m1/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C(C(=O)C(=C4)O)C=O,VKDPLNVDFPLMDU-JOZLUHGDSA-N,2,2.1,2,1,NA,1,NA,NA,NA,NA,134,67,NA,67,NA,NA,NA,NA,3,4
129877948,"3,5-Diethoxycarbonyl-4-(4-nitro)phenyl-2,6-dimethyl-1,4-dihydropyridine",374.4,C19H22N2O6,"InChI=1S/C19H22N2O6/c1-5-26-18(22)15-10-14(20-12(3)8-7-9-13(20)4)11-16(17(15)21(24)25)19(23)27-6-2/h8-11H,5-7H2,1-4H3",CCOC(=O)C1=CC(=CC(=C1[N+](=O)[O-])C(=O)OCC)N2C(=CCC=C2C)C,FGCVMFDUVVUWFC-UHFFFAOYSA-N,1,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129878017,epsilon-Deoxy-fructosyl-lysine,324.33,C12H24N2O8,"InChI=1S/C12H24N2O8/c13-4-2-1-3-11(14,10(19)20)9-7(17)6(16)8(18)12(21,5-15)22-9/h6-9,15-18,21H,1-5,13-14H2,(H,19,20)/t6-,7+,8+,9?,11?,12+/m1/s1",C(CCN)CC(C1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)(C(=O)O)N,UVXRZZPIVPRYQZ-SDKJOAKISA-N,2,-5.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
129880053,3-(1-Azepanylsulfonyl)-N-(3-bromphenyl) benzamide,437.4,C19H21BrN2O3S,"InChI=1S/C19H21BrN2O3S/c20-16-11-8-12-17(21-19(23)15-9-4-3-5-10-15)18(16)26(24,25)22-13-6-1-2-7-14-22/h3-5,8-12H,1-2,6-7,13-14H2,(H,21,23)",C1CCCN(CC1)S(=O)(=O)C2=C(C=CC=C2Br)NC(=O)C3=CC=CC=C3,GEPQQVJLMGBMNO-UHFFFAOYSA-N,1,4.4,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,2,2
129880559,"1-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline",223.31,C16H17N,"InChI=1S/C16H17N/c1-12-14-9-5-6-10-15(14)16(11-17-12)13-7-3-2-4-8-13/h2-10,12,16-17H,11H2,1H3",CC1C2=CC=CC=C2C(CN1)C3=CC=CC=C3,QWSLNPIBBACODH-UHFFFAOYSA-N,2,3.2,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,365,NA,NA,NA,NA,1,4
129880576,(e)-2-(1-Hydroxyl-4-oxocyclohexyl) ethyl caffeine,334.37,C16H22N4O4,"InChI=1S/C16H22N4O4/c1-18-11(6-9-16(24)7-4-10(21)5-8-16)17-13-12(18)14(22)20(3)15(23)19(13)2/h24H,4-9H2,1-3H3",CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CCC3(CCC(=O)CC3)O,MHLQGKKKHAOGMA-UHFFFAOYSA-N,1,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129881607,"3-Thiomethyl-5,6-(dimethoxyphenyl)-1,2,4-triazine",263.32,C12H13N3O2S,"InChI=1S/C12H13N3O2S/c1-16-8-3-4-9(11(5-8)17-2)10-6-13-15-12(7-18)14-10/h3-6,18H,7H2,1-2H3",COC1=CC(=C(C=C1)C2=CN=NC(=N2)CS)OC,KHMAIGKBQYVOBJ-UHFFFAOYSA-N,4,0.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
129884113,1-[2-Thiazol-4-yl-(2-aminoethyl)]-4-n-propylpiperazine,254.4,C12H22N4S,"InChI=1S/C12H22N4S/c1-2-3-15-4-6-16(7-5-15)8-11(13)12-9-17-10-14-12/h9-11H,2-8,13H2,1H3",CCCN1CCN(CC1)CC(C2=CSC=N2)N,YSRXBFFGWXFUFW-UHFFFAOYSA-N,1,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129885449,"[2-(Carboxymethyl)-2-hydroxyhexadeca-3,5-dienyl]-trimethylazanium",354.5,C21H40NO3,"InChI=1S/C21H39NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,18-20(23)24)19-22(2,3)4/h14-17,25H,5-13,18-19H2,1-4H3/p+1",CCCCCCCCCCC=CC=CC(CC(=O)O)(C[N+](C)(C)C)O,MDSXUXANDGCYGY-UHFFFAOYSA-O,0,5.2,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
129887233,3-Methyltetrahydro-3h-benzazepin-2-one,177.24,C11H15NO,"InChI=1S/C11H15NO/c1-8-6-7-9-4-2-3-5-10(9)12-11(8)13/h2-3,5,8-9H,4,6-7H2,1H3,(H,12,13)",CC1CCC2CC=CC=C2NC1=O,RKIQDYCCSCZYNA-UHFFFAOYSA-N,1,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
129887486,Methylpiperidinopyrazole iodide,291.13,C9H14IN3,"InChI=1S/C9H14IN3/c1-8-4-2-3-6-12(8)13-7-5-9(10)11-13/h5,7-8H,2-4,6H2,1H3",CC1CCCCN1N2C=CC(=N2)I,CIEWFLSSDICFJQ-UHFFFAOYSA-N,1,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
129887502,"1,1-Bis(3'-indolyl)-1-(p-chlorophenyl) methane",356.8,C23H17ClN2,"InChI=1S/C23H17ClN2/c1-16-10-11-19(24)23(26-15-13-18-7-3-5-9-21(18)26)22(16)25-14-12-17-6-2-4-8-20(17)25/h2-15H,1H3",CC1=C(C(=C(C=C1)Cl)N2C=CC3=CC=CC=C32)N4C=CC5=CC=CC=C54,PIIXFWPKZMXYBZ-UHFFFAOYSA-N,1,6.4,NA,NA,NA,3,NA,1,NA,NA,NA,NA,NA,258,NA,86,NA,NA,2,4
129887549,"4-Formyl-1,2,3-triazoline",99.09,C3H5N3O,"InChI=1S/C3H5N3O/c7-2-3-1-4-6-5-3/h2-3H,1H2,(H,4,5)",C1C(NN=N1)C=O,AQOFBDGDVQAGDV-UHFFFAOYSA-N,1,0.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
129892020,Thiomyristoyl lysine,372.6,C20H40N2O2S,"InChI=1S/C20H40N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(25)22-18(20(23)24)15-13-14-17-21/h18H,2-17,21H2,1H3,(H,22,25)(H,23,24)/t18-/m0/s1",CCCCCCCCCCCCCC(=S)N[C@@H](CCCCN)C(=O)O,QJLHLAQYAIPILN-SFHVURJKSA-N,2,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
129892190,Chembl4528101,505.6,C28H29F2N5O2,"InChI=1S/C28H29F2N5O2/c1-17(2)35-24(14-23(33-35)27(29)30)28(37)32-19-11-12-21(22(13-19)18-7-4-3-5-8-18)26-25(36)10-6-9-20-15-31-16-34(20)26/h3-5,7-8,11-17,25-27,36H,6,9-10H2,1-2H3,(H,32,37)/t25-,26-/m0/s1",CC(C)N1C(=CC(=N1)C(F)F)C(=O)NC2=CC(=C(C=C2)[C@H]3[C@H](CCCC4=CN=CN34)O)C5=CC=CC=C5,ANNKHJQLDMGQFM-UIOOFZCWSA-N,4,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
129893576,"[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,14R,16S,17S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30-,31-,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-ZPQGWGTJSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
129893841,"(1R,2S)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12?,13-,14?,15-/m1/s1",C1CCN2C[C@H]3CC(C2C1)C=C4[C@H]3NCCC4,SKOLRLSBMUGVOY-HXSCFSKGSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
129894295,"(2S)-2-[[(1S)-1-(2-Amino-1,4,5,6-tetrahydropyrimidin-6-yl)-2-[[4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamoylamino]-3-phenylpropanoic acid",607.7,C31H41N7O6,"InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24?,25-,26-/m0/s1",CC(C)CC(C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)[C@H](C2CCN=C(N2)N)NC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O,MRXDGVXSWIXTQL-MWVOZXJSSA-N,4,1.8,2,NA,NA,1,NA,3,NA,NA,131,NA,NA,65,NA,196,NA,NA,3,6
129896695,"2-[(4R,5S,7R,8R,11S,12S,13R,21R)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33+,34+,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3[C@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-IFPULTQJSA-N,3,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
129896873,"[(2R,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate",562.5,C24H34O15,"InChI=1S/C24H34O15/c1-33-12-6-11(7-13(34-2)21(12)35-3)4-5-16(28)37-22-18(30)15(9-26)38-24(22,10-27)39-23-20(32)19(31)17(29)14(8-25)36-23/h4-7,14-15,17-20,22-23,25-27,29-32H,8-10H2,1-3H3/b5-4+/t14-,15-,17-,18-,19+,20-,22+,23-,24-/m1/s1",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O,PQHNJDATPYXLIX-YRUWNDPZSA-N,1,-1.7,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,1,1
129903676,"N-Benzyl-5-oxaheptacyclo[5.4.1.01,10.02,6.03,10.04,8.09,12]dodecan-4-amine",263.3,C18H17NO,"InChI=1S/C18H17NO/c1-2-4-8(5-3-1)6-19-18-11-9-10-12(11)17-7-16(10,17)13(15(17)18)14(9)20-18/h1-5,9-15,19H,6-7H2",C1C23C14C5C2C6C5C7(C4C3C6O7)NCC8=CC=CC=C8,RSLQVCBQFRCVCO-UHFFFAOYSA-N,3,1.9,1,NA,NA,2,NA,12,2,NA,82,NA,NA,163,NA,978,163,NA,4,17
129904719,"(3S,4Ar,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1",C[C@H]1[C@H]2C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-KSDDLAAPSA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
129905275,"(1S,7Z,16E,21R)-7-Ethylidene-21-isopropyl-4-(1-methylethyl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone",540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17?,19-,20?/m1/s1",C/C=C\\1/C(=O)NC(C(=O)O[C@H]\\2CC(=O)N[C@@H](C(=O)NC(CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-WOADUJSRSA-N,8,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
129905733,4R-Cembranoid,320.5,C21H36O2,"InChI=1S/C21H36O2/c1-16(2)19-11-10-17(3)8-6-7-9-18(4)14-20(22)15-21(5,23)13-12-19/h8,12-14,16,19-20,22-23H,6-7,9-11,15H2,1-5H3/b13-12+,17-8+,18-14+/t19-,20+,21+/m1/s1",C/C/1=C\\CCC/C(=C/[C@@H](C[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)O)/C,QGMRRTDLUYIRFS-QSBDLPQCSA-N,3,4.5,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,90,NA,269,NA,NA,2,4
130375753,"N-[4-[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide",1784.1,C91H138N12O24,"InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,8",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCOCC5=CN(N=N5)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN6C7=NC=NC(=C7C(=N6)C8=CC9=C(C=C8)OC(=N9)N)N)C)/C)O)OC)C)C)/C)OC,QDOGZMBPRITPMZ-XIQIGJHASA-N,5,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
130476741,"Aspidofractinine-1,3-dicarboxylic acid, dimethyl ester, (2alpha,3beta,5alpha)-",396.5,C23H28N2O4,"InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21+,22+,23+/m1/s1",COC(=O)[C@H]1C[C@@]23CCCN4[C@H]2[C@]5([C@@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4,SQVLFJQJOPEBAA-XTNBEGJDSA-N,3,2.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
131632414,"Methyl (4aS,6aR,6bS,8aR,12aS,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate",505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22+,24?,29+,30-,31-,32+/m1/s1",C[C@@]12CC[C@]3(CCC(C[C@@H]3C1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,WPTTVJLTNAWYAO-ZREYCQBLSA-N,7,6.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
131634540,"7H-Pyrazolo(4,3-E)(1,2,4)triazolo(1,5-C)pyrimidin-5-amine, 7-(2-(4-(4-(2-fluoroethoxy)phenyl)-1-piperazinyl)ethyl)-2-(2-furanyl)-",491.5,C24H26FN9O2,"InChI=1S/C24H26FN9O2/c25-7-15-35-18-5-3-17(4-6-18)32-11-8-31(9-12-32)10-13-33-22-19(16-27-33)23-28-21(20-2-1-14-36-20)30-34(23)24(26)29-22/h1-6,14,16H,7-13,15H2,(H2,26,29)",C1CN(CCN1CCN2C3=C(C=N2)C4=NC(=NN4C(=N3)N)C5=CC=CO5)C6=CC=C(C=C6)OCCF,QKAGUODENRFONW-UHFFFAOYSA-N,3,2.4,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,182,NA,182,NA,NA,2,4
131636620,"(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(4Ar,6aR,6bS,8aS,11R,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22?,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39+,40-,41+,42+/m0/s1",C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-ZZUIIRAYSA-N,0,3.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
131637558,"6-[2-[(1E,3E,5E,7Z)-7-(3-Ethyl-1,1-dimethyl-6,8-disulfobenzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid",944.1,C43H47N2O14S4,"InChI=1S/C43H46N2O14S4/c1-6-44-33-20-18-29-31(23-27(60(48,49)50)25-35(29)62(54,55)56)40(33)42(2,3)37(44)15-11-8-7-9-12-16-38-43(4,5)41-32-24-28(61(51,52)53)26-36(63(57,58)59)30(32)19-21-34(41)45(38)22-14-10-13-17-39(46)47/h7-9,11-12,15-16,18-21,23-26H,6,10,13-14,17,22H2,1-5H3,(H4-,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p+1",CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C6=C(C=C5)C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)CCCCCC(=O)O)(C)C,ISGPOTXIUFNEFH-UHFFFAOYSA-O,0,5.3,1,NA,NA,1,NA,NA,NA,NA,78,NA,NA,78,NA,NA,NA,NA,2,2
131665145,"2-[[(1S,3R,9S,12S,14S,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23?,24?,25-,26?,27?,28?,29?,30?,31?,32?,33?,34?,37+,38-,39+,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C(C5[C@H](CC4[C@@]1(C[C@@H](C2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O,QMNWISYXSJWHRY-IBCLAKHGSA-N,2,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
131668508,"Valinomycin, 98%",1111.3,C54H90N6O18,"InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36?,37-,38-,39-,40+,41+,42?/m0/s1",C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)NC(C(=O)O[C@H](C(=O)N[C@H](C(=O)OC(C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C,FCFNRCROJUBPLU-CVZFCLRKSA-N,8,9.1,2,NA,NA,4,NA,2,2,NA,117,NA,NA,234,NA,117,117,NA,4,10
131668624,"[(7S,11R,12S,14S,15R,16S)-16-Benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate",507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/t17-,18+,22-,23-,24?,25-,26+,29?,30?/m0/s1",C[C@H]1CC=C[C@H]2[C@@H](C(=C)[C@H]([C@@H]3C2(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-DKLHZCHASA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
131673797,"[(2R,3R,4R,5R,6S,7S,8R,13R,14R,16S,17R,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22+,23?,24+,25-,26+,28+,29-,30?,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H](C34[C@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-NBALASBXSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
131673845,H-Cys(1)-Cys(2)-DL-Glu-Tyr-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-DL-Thr-Gly-Cys(3)-Tyr-OH,1526.8,C59H79N15O21S6,"InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,",C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)C(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O,KXGCNMMJRFDFNR-AWSUJWHHSA-N,10,-6.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,2,2
131673970,"(1R,3R,5S,8S,9R,12S,13R)-1-Hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione",292.28,C15H16O6,"InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7?,8-,9-,10-,13-,14-,15+/m1/s1",CC(=C)C1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C,PIMZUZSSNYHVCU-CVJCDERQSA-N,5,0.5,NA,NA,NA,2,NA,1,1,NA,NA,NA,NA,141,NA,70,70,NA,3,4
131674019,"(3R,6R,8S,9R,10S,11S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17-,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5[C@]3(C2)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-UJUBRRQFSA-N,5,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
131674035,"(1R,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,22R,25S,27R,28S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25-,26-,27+,28+,29?,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1",CC[C@@H]1CC[C@H]2C([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)C=C[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-LALZEOPHSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
131674214,"[3,5,5,5-Tetradeuterio-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-(trideuteriomethyl)pent-3-enyl] acetate",337.4,C18H18O6,"InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/i1D3,2D3,4D",[2H]C(=C(C([2H])([2H])[2H])C([2H])([2H])[2H])CC(C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C,WNFXUXZJJKTDOZ-UAVYNJCWSA-N,3,3.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
131674879,"2-[(4R,5S,6S,7R,9R,10R,16R)-6-[(2S,3R,4S,6R)-5-[(2S,4R,5S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28?,29+,30+,31-,32+,34+,35+,36+,37-,38?,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1CC=CC=C[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@@H](C([C@H](O2)C)O[C@H]3C[C@@]([C@H](C(O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-VRCNPYAISA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
131674975,"[(1R,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32-,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-ZHYPSWCGSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
131674976,"[(2R,3R,4R,5R,6S,7S,8R,9S,10S,13R,14R,16R,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25?,26+,27+,28-,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@H](C34[C@@H]1[C@@H]([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-QRIZCOCRSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
131675085,H-Cys(1)-DL-Lys-Ser-Hyp-Gly-Ser-Ser-Cys(2)-Ser-Hyp-Thr-Ser-Tyr-Asn-Cys(3)-Cys(1)-Arg-Ser-Cys(2)-Asn-Hyp-Tyr-Thr-Lys-DL-Arg-Cys(3)-Tyr-NH2,3037.4,C120H182N38O43S6,InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(16,C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O,FDQZTPPHJRQRQQ-RXCTWMIQSA-N,5,-15.8,6,NA,NA,4,NA,8,2,NA,360,NA,NA,240,NA,480,120,NA,4,20
131675175,"[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17R,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22+,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-WSMYQAMTSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
131675180,"(1S,2R,3R,4S,5R,6R,7S,8R,9R,13S,16S,17R,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12-,13+,14-,15+,16+,17-,18+,19-,20?,21+,22+,23+,24-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@H]([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-GWBBSGMGSA-N,4,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
131675183,"[(1R,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32-,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-HINYMFHUSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
131675955,Deoxyactein,660.8,C37H56O10,"InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25?,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1",C[C@@H]1C[C@@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5(C(C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C,GCMGJWLOGKSUGX-PRGUAWHGSA-N,2,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
131676058,"[(1R,2S,6R,9R,10R,11R,12S,14R,15R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate",596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22?,23-,24-,25+,28-,29?,30-,32-,33+,34-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3C2[C@]1([C@H]([C@]4([C@@H]3OC5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-KTLKVUSGSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
131676121,"(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(6R,8R,10R,12S,13S,14S,17S)-3,12-Dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",801,C42H72O14,"InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20-,21-,22+,23+,24?,25?,26+,27+,28-,29+,30+,31-,32+,33+,34?,35-,36+,39+,40-,41+,42-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3C[C@@]4(C(C[C@@H]([C@@H]5[C@@]4(CC[C@@H]5[C@@]6(CC[C@@H](O6)C(C)(C)O)C)C)O)[C@@]7(C3C(C(CC7)O)(C)C)C)C)CO)O)O)O)O)O,JBGYSAVRIDZNKA-SYFJWYKESA-N,4,1.9,5,NA,NA,2,NA,4,NA,NA,390,NA,NA,156,NA,312,NA,NA,3,11
131676173,"(1R,2R,9S,13R,17R)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one",264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+,17+/m0/s1",C1C[C@@H]2[C@H]3CCC[N@+]4([C@@H]3[C@@H](CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-VNSSVHEPSA-N,10,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
131676201,"(2'S,3R,6'S)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17-,19-,20+/m0/s1",CN1C[C@@]2([C@@H]3C1C4C2CC([C@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-DNHJQEMISA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
131676202,"(2S,3R,4R,6Ar,6bR,8aS,12aR,14aR,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid",680.8,C36H56O12,"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20+,21-,22-,23?,24-,25+,26-,27+,28+,32-,33-,34-,35+,36+/m1/s1",C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)CO)(C[C@@H]([C@@H]([C@]3(C)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C,DBJLNNAUDGIUAE-RSZMYXJASA-N,3,2.2,10,3,NA,2,NA,5,NA,NA,783,235,NA,157,NA,391,NA,NA,4,20
131676214,"[(2R,3R,5R,8R,10S,17R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25+,26?,27?,28?,30?,31-,32?,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56[C@@H]7C(C2[C@@H]5N(CC7(CCC6OC)COC)C)OC,FIDOCHXHMJHKRW-BXVLNYEOSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
131676368,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27?,28-,29?,30+,31-,32-,33+,34-,35+,36-,37-,38-,39+,40-,41?,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC8[C@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-NXDSUYQXSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
131676391,Asialo-GM1,1255.6,C62H114N2O23,"InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42?,43-,44-,45?,47?,48+,49-,50-,51?,52+,53?,54?,55?,56-,57+,58?,59+,60+,61-,62-/m0/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](O1)CO)O[C@H]2C([C@H]([C@H](C(O2)CO)O[C@@H]3C(C([C@H]([C@@H](O3)CO)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)NC(=O)C)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O,VELGMVLNORPMAO-LLUSKISNSA-N,3,6.5,5,NA,NA,2,NA,2,NA,NA,310,NA,NA,124,NA,124,NA,NA,3,9
131676399,"(2R,4R,6S,7S,12S)-6,7,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione",378.4,C19H22O8,"InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1",C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O,SSNQAUBBJYCSMY-LWQPPDATSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
131676405,"[(1S,3R,4R,5R,6R,7S,8R,11S,13S,16S,17R)-6-Hydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate",515.6,C28H37NO8,"InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25-,28+/m1/s1",C[C@@H]1C=C([C@]23[C@@H](C[C@@H](C(=O)O[C@@H]1[C@@H](C)O)OC)C=C[C@@H]4[C@H]2[C@@H]([C@H]([C@H]([C@@H]4O3)OC(=O)C5=CC=CN5)C)O)C,YEUSSARNQQYBKH-DAQFFLSOSA-N,3,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
131676672,Octaarginine,1266.5,C49H99N31O9,"InChI=1S/C49H99N31O9/c50-27(10-2-18-68-43(53)54)36(83)77-30(13-5-21-71-46(59)60)37(84)75-28(11-3-19-69-44(55)56)34(81)25-26(9-1-17-67-42(51)52)35(82)76-29(12-4-20-70-45(57)58)38(85)78-31(14-6-22-72-47(61)62)39(86)79-32(15-7-23-73-48(63)64)40(87)80-33(41(88)89)16-8-24-74-49(65)66/h26-33H,1-25,50H2,(H,75,84)(H,76,82)(H,77,83)(H,78,85)(H,79,86)(H,80,87)(H,88,89)(H4,51,52,67)(H4,53,54,68)(H4,55,56,69)(H4,57,58,70)(H4,59,60,71)(H4,61,62,72)(H4,63,64,73)(H4,65,66,74)/t26-,27+,28+,29+,30+,31+,32+,33+/m1/s1",C(C[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CN=C(N)N,BGPWWNKXYDRTIT-LVXXXPDISA-N,3,-14.1,1,NA,NA,NA,NA,4,NA,NA,67,NA,NA,NA,NA,268,NA,NA,2,5
131677168,N-(4-Fluoro-5-methylpyridin-2-yl)isoquinolin-6-amine,253.27,C15H12FN3,"InChI=1S/C15H12FN3/c1-10-8-18-15(7-14(10)16)19-13-3-2-12-9-17-5-4-11(12)6-13/h2-9H,1H3,(H,18,19)",CC1=CN=C(C=C1F)NC2=CC3=C(C=C2)C=NC=C3,YKKAKBCEHOZBEQ-UHFFFAOYSA-N,5,3.4,3,NA,NA,NA,NA,2,NA,NA,279,NA,NA,NA,NA,186,NA,NA,2,5
131697656,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-QFOINBKDSA-N,0,-3.9,14,14,NA,2,NA,6,NA,NA,839,839,NA,120,NA,359,NA,NA,4,36
131698234,"(2R,6Z)-2,5-Dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3+,14-11-/t12-,13-,16-,17-,19+,20+,21-,22-,23+,26-,27+/m1/s1",C1=CC(=CC=C1/C=C/C(=C/2\\C(=C(C(=O)[C@@](C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)/O)O,IAVUBSCVWHLRGE-DVEQXWOTSA-N,3,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
131699226,Methyl (2R)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate,470.6,C28H30N4O3,"InChI=1S/C28H30N4O3/c1-18(2)13-26(28(34)35-3)32-27(33)24-12-11-20(30-16-21-15-29-17-31-21)14-25(24)23-10-6-8-19-7-4-5-9-22(19)23/h4-12,14-15,17-18,26,30H,13,16H2,1-3H3,(H,29,31)(H,32,33)/t26-/m1/s1",CC(C)C[C@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43,TUQRZGWNDBXSNP-AREMUKBSSA-N,3,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
131700650,Naringenin 7-O-beta-D-glucuronide(mixture of diastereomers),448.4,C21H20O11,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16?,17+,18?,19?,21-/m1/s1",C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O,BDCRTIDKZGEVEN-PFLRAUJISA-N,1,0.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
131704328,Alginate,418.23,C12H20O12P2,"InChI=1S/C12H20O12P2/c13-1-3(15)12(24-26)22-6(9(17)18)5(1)21-11-4(16)2(14)8(25)7(23-11)10(19)20/h1-8,11-16H,25-26H2,(H,17,18)(H,19,20)",C1(C(C(OC(C1OC2C(C(C(C(O2)C(=O)O)P)O)O)C(=O)O)OP)O)O,FHVDTGUDJYJELY-UHFFFAOYSA-N,6,-4,11,1,7,23,NA,50,1,NA,483,44,307,1009,NA,2193,44,NA,6,93
131708327,"alpha-delta4,5-HexA-(1-4)-alpha-D-GlcpNS-(1-4)-HexA(2S)-(1-4)-alpha-D-GlcpNS-(1-4)-HexA-(1-4)-alpha-D-GlcpNS-(1-4)-HexA-(1-4)-alpha-D-GlcpNS",1749.4,C48H76N4O55S5,"InChI=1S/C48H76N4O55S5/c53-2-8-26(17(59)12(41(76)92-8)49-108(77,78)79)98-46-23(65)21(63)30(34(104-46)38(70)71)101-42-13(50-109(80,81)82)19(61)28(10(4-55)94-42)99-47-24(66)22(64)31(35(105-47)39(72)73)102-43-15(52-111(86,87)88)20(62)29(11(5-56)96-43)100-48-33(107-112(89,90)91)25(67)32(36(106-48)40(74)75)103-44-14(51-110(83,84)85)18(60)27(9(3-54)95-44)97-45-16(58)6(57)1-7(93-45)37(68)69/h1,6,8-36,41-67,76H,2-5H2,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)/t6",C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O,CHIWFNPJRRECLW-JCSMADEJSA-N,3,-19.2,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
131709171,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,5Z,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32-,55-33-/t31-,34+,35+,36+,37-,41+,52+,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-MOQRMXIBSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
131709229,H-His-D-Ala-Glu-Gly-aThr-Phe-aThr-Ser-Asp-Val-Ser-Ser-Tyr-Leu-Glu-Gly-Gln-D-Ala-D-Ala-Lys(1)-Glu-Phe-aIle-D-Ala-Trp-Leu-Val-Arg-Gly-Arg-Gly-OH.palmitoyl-Glu(1)-OH,3751,C172H265N43O51,InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-129(224)195-116(170(265)266)59-64-128(223)180-68-41-40-50-111(153(248)199-115(62-67-135(232)233)154(249)204-120(73-100-44-33-31-34-45-100)159(254)214-140(93(11)19-2)167(262)192-97(15)146(241)201-122(76-103-79-183-108-49-39-38-48-106(103)108)157(252)203-118(72-90(5)6)158(253)212-138(91(7)8)165(260)200-110(52-43-70-182-172(177)178)149(244)184-81-130(225)193-109(51-42-69-181-171(175)176)148(243)187-84-137(236)237)196-144(239)95(13)189-143(238,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C,YSDQQAXHVYUZIW-QFQIIJLQSA-N,9,-3.4,77,10,3,29,NA,68,NA,NA,3780,491,147,1424,NA,3338,NA,NA,5,187
131714458,7-[2-(2-Aminothiazol-4-yl)-2-hydroxyiminoacetamido]-3-vinyl-3-cephem-4-carboxylic acid,395.4,C14H13N5O5S2,"InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/t8?,12-/m1/s1",C=CC1=C(N2[C@@H](C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O,RTXOFQZKPXMALH-LESKNEHBSA-N,8,0,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
131726933,Benzyl (3S)-3-amino-5-methylsulfanyl-2-oxopentanoate,267.35,C13H17NO3S,"InChI=1S/C13H17NO3S/c1-18-8-7-11(14)12(15)13(16)17-9-10-5-3-2-4-6-10/h2-6,11H,7-9,14H2,1H3/t11-/m0/s1",CSCC[C@@H](C(=O)C(=O)OCC1=CC=CC=C1)N,BZEWQUSVRBHPKX-NSHDSACASA-N,2,1.6,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,69,NA,69,69,NA,3,3
131738762,Pthr-Pro,296.21,C9H17N2O7P,"InChI=1S/C9H17N2O7P/c1-5(18-19(15,16)17)7(10)8(12)11-4-2-3-6(11)9(13)14/h5-7H,2-4,10H2,1H3,(H,13,14)(H2,15,16,17)/t5-,6+,7+/m1/s1",C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)N)OP(=O)(O)O,IOUVKIWTGKDQAN-VQVTYTSYSA-N,2,-4.4,7,1,NA,NA,NA,2,NA,NA,576,82,NA,NA,NA,165,NA,NA,3,10
131750108,"7-Oxidanyl-2-oxidanylidene-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)chromene-3-carboxylic acid",406.5,C25H26O5,"InChI=1S/C25H26O5/c1-13-8-18-19(25(4,5)7-6-24(18,2)3)11-15(13)16-9-14-10-17(22(27)28)23(29)30-21(14)12-20(16)26/h8-12,26H,6-7H2,1-5H3,(H,27,28)",CC1=CC2=C(C=C1C3=C(C=C4C(=C3)C=C(C(=O)O4)C(=O)O)O)C(CCC2(C)C)(C)C,UYPOSIGCFZMVDD-UHFFFAOYSA-N,3,7,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
131750176,Apyrase,4731,C221H342N54O61,InChI=1S/C221H342N54O61/c1-111(2)86-146(189(304)235-103-168(287)234-104-169(288)240-124(25)186(301)267-164(110-277)212(327)274-182(125(26)278)218(333)249-145(77-79-166(229)285)198(313)270-180(120(19)20)217(332)275-183(126(27)279)219(334)266-162(220(335)336)98-129-52-35-30-36-53-129)254-207(322)160(101-175(295)296)263-200(315)149(89-114(7)8)251-185(300)123(24)242-171(290)106-237-192(307)153(94-130-60-68-134(280)69-61-130)257-202(317)151(91-116(11)12)255-208(323)161(102-176(297)298)264-211(326)163(109-276)268,C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](,VQPIHIGAMRSAAN-WMUFLLRFSA-N,3,-12.2,3,1,1,NA,NA,3,NA,NA,198,66,66,NA,NA,198,NA,NA,4,8
131750189,Somatomedin B,4902,C199H299N55O74S8,InChI=1S/C199H299N55O74S8/c1-89(2)66-117-172(301)245-133-85-333-334-86-134(247-183(312)127(79-256)238-167(296)110(45-53-139(206)265)224-174(303)119(68-97-32-38-100(261)39-33-97)231-175(304)120(69-98-34-40-101(262)41-35-98)233-181(310)126(78-255)240-188(133)317)189(318)248-136-88-336-329-81-129-185(314)226-111(46-54-140(207)266)169(298)243-132(187(316)235-123(73-150(281)282)176(305)225-114(166(295)230-117)50-58-147(275)276)84-332-330-82-130(246-182(311)128(80-257)239-168(297)115(51-59-148(277)278)223-165(294,C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=C(C=C4)O)CC(=O)O)[C@@H](C)O)NC(=O)[C@@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CO)CCC(=O)N)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC,NVWUSOZACWTATN-MVFMNALSSA-N,4,-31,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
131750203,Chromomycin,1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39-,40-,41+,42+,46+,47-,48-,52+,53-,54?,55+,56+,57+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@@H]5C[C@H]([C@@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)C(C(=O)[C@H]([C@@H](C)O)O)OC)O[C@@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-ASUJBHBQSA-N,5,2.3,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,1,1
131750278,"(1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12R,14R,15S,16R,18E,20E,22S,25S,27R,28S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29?,30-,31-,32+,33-,34+,35-,36-,38+,40-,41+,42-,44+,45-/m0/s1",CC[C@H]\\1CC[C@H]2C([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@@H]([C@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-SWCGLBNMSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
131750284,"(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-12-[(E)-1-[(1R)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31?,32-,33-,35?,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CCC(C(C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-DMVFBPFZSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
131750285,"(7S,9S)-7-[(2S,4R,5R,6R)-4-Amino-6-methyl-5-[(2S)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19+,21+,22-,31+,32+/m1/s1",C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@H]6CCCCO6,KMSKQZKKOZQFFG-CBFOJMSHSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
131750287,"[(4Z,6Z,8S,9S,10E,12S,13R,14S,16S)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10-,20-15+/t17-,19-,24-,25-,27+,29-/m0/s1",C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-FJOGZOKLSA-N,4,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
131750844,"1-Phenyl-6,7-dihydroxy-isochroman",242.27,C15H14O3,"InChI=1S/C15H14O3/c16-13-8-11-6-7-18-9-12(11)14(15(13)17)10-4-2-1-3-5-10/h1-5,8,16-17H,6-7,9H2",C1COCC2=C(C(=C(C=C21)O)O)C3=CC=CC=C3,VRLJYLQPMSKUMO-UHFFFAOYSA-N,5,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
131750945,"Stigmasta-5,24(28)-dien-3-ol, (3beta,24E)-",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1",C/C=C(\\CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C,OSELKOCHBMDKEJ-ZMRGBFEOSA-N,5,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
131751049,(Z)-Resveratrol 4'-glucoside,390.4,C20H22O8,"InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-5-3-11(4-6-15)1-2-12-7-13(22)9-14(23)8-12/h1-9,16-26H,10H2/b2-1-",C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O,RUOKEYJFAJITAG-UPHRSURJSA-N,5,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
131751213,"(6E)-4-[4,7-Dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-(1,2,3,4-tetrahydroxybutyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",1044.9,C48H52O26,"InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20+",C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(/C(=C(/C=C/C6=CC=C(C=C6)O)\\O)/C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O,NOXZTJVQKYBYAV-ZAAXHDPISA-N,3,-5.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,1,2
131751328,22-Angeloylbarringtogenol C,572.8,C35H56O6,"InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)30(3,4)17-22-21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(38)35(22,28)19-36/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-",C/C=C(/C)\\C(=O)OC1C(C(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)CO)(C)C)O,UBLRZFCEDOUFPK-JMIUGGIZSA-N,5,6.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131751329,"3,7-Dioxolanosta-8,24-dien-26-oic acid",468.7,C30H44O4,"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+",CC(CC/C=C(\\C)/C(=O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C,ZTKZZRIVAYGFSF-VXLYETTFSA-N,5,6.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
131751409,Isoamericanin A,328.3,C18H16O6,"InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1-",C1=CC2=C(C=C1/C=C\\C=O)OC(C(O2)CO)C3=CC(=C(C=C3)O)O,SDDXIQONGFZHJH-UPHRSURJSA-N,5,1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
131751419,Theasaponin E1,1231.3,C59H90O27,"InChI=1S/C59H90O27/c1-10-24(2)49(76)86-46-47(79-25(3)63)59(23-62)27(17-54(46,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)66)81-53-45(85-51-40(72)38(70)37(69)30(19-60)80-51)42(41(73)43(83-53)48(74)75)82-52-44(36(68)29(65)21-78-52)84-50-39(71)35(67)28(64)20-77-50/h10-11,22,27-47,50-53,60,62,64-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10-",C/C=C(/C)\\C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C,WWVKOCDDDWJQLC-VROXFSQNSA-N,5,-0.4,1,1,NA,NA,NA,1,NA,NA,90,90,NA,NA,NA,90,NA,NA,3,3
131751496,Crospovidone,177.12,C6H13NOP2,"InChI=1S/C6H13NOP2/c8-5-2-1-3-7(5)6(10)4-9/h6H,1-4,9-10H2",C1CC(=O)N(C1)C(CP)P,LQIAZOCLNBBZQK-UHFFFAOYSA-N,9,-0.7,8,1,NA,2,NA,2,NA,NA,476,60,NA,119,NA,119,NA,NA,4,13
131752082,11beta-Hydroxygibberellin A7,346.4,C19H22O6,"InChI=1S/C19H22O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h3-4,9-14,20-21H,1,5-7H2,2H3,(H,22,23)/t9?,10-,11-,12+,13+,14+,17?,18+,19+/m0/s1",CC12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3[C@H](CC(C4)C(=C)C5)O)C(=O)O)OC2=O)O,ITIKZMJAVWOFFK-PCYCALGTSA-N,2,0.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
131752193,Spinosin B,784.7,C38H40O18,"InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+",COC1=C(C=CC(=C1)/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC)CO)O)O)O)O)O)O,WZAXZHIVHPRTIU-ONNFQVAWSA-N,5,0.7,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
131752259,Cyanidin 3-O-arabinoside,419.4,C20H19O10,"InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20-/m0/s1",C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O,SBBFXSBQYRSIPP-GNBUJSLZSA-O,4,NULL,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131752407,Trigofoenoside F,1065.2,C51H84O23,"InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3",CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O,BHXVNJJNKMZPQB-UHFFFAOYSA-N,5,-1.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131752554,Crocin 4,504.6,C27H36O9,"InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+",C/C(=C\\C=C\\C=C(\\C)/C=C/C=C(\\C)/C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C=C/C=C(/C)\\C(=O)OC,ATQIQIBBBWQWOT-QNFREAFUSA-N,4,3.9,2,NA,NA,NA,NA,1,NA,NA,191,NA,NA,NA,NA,96,NA,NA,2,3
131752686,Americanin D,328.3,C18H16O6,"InChI=1S/C18H16O6/c19-5-1-2-10-6-12-13(9-20)17(24-18(12)16(23)7-10)11-3-4-14(21)15(22)8-11/h1-8,13,17,20-23H,9H2/b2-1-",C1=CC(=C(C=C1C2C(C3=C(O2)C(=CC(=C3)/C=C\\C=O)O)CO)O)O,CGSLPFBMGQUTKF-UPHRSURJSA-N,6,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
131752734,Angeloylsenkyunolide F,288.34,C17H20O4,"InChI=1S/C17H20O4/c1-4-11(3)16(18)20-12(5-2)10-15-13-8-6-7-9-14(13)17(19)21-15/h4,7,9-10,12H,5-6,8H2,1-3H3/b11-4+,15-10+",CCC(/C=C/1\\C2=C(C=CCC2)C(=O)O1)OC(=O)/C(=C/C)/C,JZZIVNUYKVAAGC-JZFHRPHZSA-N,5,3.2,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
131752902,"(6Z)-2,5-Dihydroxy-6-[(Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2,4-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione",612.5,C27H32O16,"InChI=1S/C27H32O16/c28-7-12-16(32)19(35)21(37)23(42-12)15-18(34)14(11(31)6-3-9-1-4-10(30)5-2-9)24(39)27(41,25(15)40)26-22(38)20(36)17(33)13(8-29)43-26/h1-6,12-13,16-17,19-23,26,28-38,41H,7-8H2/b6-3-,14-11-",C1=CC(=CC=C1/C=C\\C(=C\\2/C(=C(C(=O)C(C2=O)(C3C(C(C(C(O3)CO)O)O)O)O)C4C(C(C(C(O4)CO)O)O)O)O)\\O)O,IAVUBSCVWHLRGE-VLSWJWCHSA-N,3,-3.5,5,1,NA,7,NA,6,NA,NA,324,65,NA,454,NA,389,NA,NA,4,19
131752909,Feruperine,287.35,C17H21NO3,"InChI=1S/C17H21NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h3-4,7-10,13,19H,2,5-6,11-12H2,1H3/b7-3-,8-4+",COC1=C(C=CC(=C1)/C=C\\C=C\\C(=O)N2CCCCC2)O,IUGIGWWOEYFTDM-KYPMKJFLSA-N,6,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131752949,"3',6-Disinapoylsucrose",754.7,C34H42O19,"InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+",COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)CO)O)O)O,FHIJMQWMMZEFBL-KQQUZDAGSA-N,6,-0.5,1,NA,NA,NA,NA,2,NA,NA,83,NA,NA,NA,NA,165,NA,NA,2,3
131752986,"1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one",326.3,C19H18O5,"InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3-,8-4-",COC1=C(C=CC(=C1)/C=C\\C(=O)/C=C\\C2=CC(=C(C=C2)O)OC)O,ISIMGBQRFXXNON-VHOZIDCHSA-N,6,3.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
131769908,Aminochrome o-semiquinone,150.15,C8H8NO2,"InChI=1S/C8H8NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h3-4,9,11H,1-2H2",C1CNC2=CC(=C(C=C21)[O])O,SUOKBNMHVMNQDG-UHFFFAOYSA-N,2,1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
131769914,Nucleoside triphosphate,388.1,C6H15O13P3,"InChI=1S/C6H15O13P3/c1-3-5(7)6(8)4(17-3)2-16-21(12,13)19-22(14,15)18-20(9,10)11/h3-8H,2H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)/t3-,4+,5-,6+/m0/s1",C[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,UPWHZOYYXHKXLQ-BGPJRJDNSA-N,2,-4.9,4,3,1,1,NA,8,NA,NA,236,177,59,59,NA,472,NA,NA,5,17
131770002,"10-alpha-Methoxy-9,10-dihydrolysergol",286.37,C17H22N2O2,"InChI=1S/C17H22N2O2/c1-19-9-11(10-20)7-17(21-2)13-4-3-5-14-16(13)12(8-18-14)6-15(17)19/h3-5,8,11,15,18,20H,6-7,9-10H2,1-2H3/t11-,15?,17?/m1/s1",CN1C[C@@H](CC2(C1CC3=CNC4=CC=CC2=C34)OC)CO,JGQZSBLQHCTAJF-NFXPUDJFSA-N,3,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131770449,Neolactotetraosylceramide,869,C40H72N2O18,"InChI=1S/C40H72N2O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(48)24(41-22(2)46)21-55-39-34(53)33(52)36(28(20-45)58-39)59-40-35(54)37(31(50)27(19-44)57-40)60-38-29(42-23(3)47)32(51)30(49)26(18-43)56-38/h16-17,24-40,43-45,48-54H,4-15,18-21H2,1-3H3,(H,41,46)(H,42,47)/b17-16-/t24-,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40-/m0/s1",CCCCCCCCCCCCC/C=C\\[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O,IZUGJFIVXAZJFA-XGICGGKUSA-N,3,0.2,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
131801058,Ethocyn,266.4,C17H30O2,"InChI=1S/C17H30O2/c1-3-16(19-4-2)8-6-5-7-13-9-10-14-11-15(18)12-17(13)14/h13-14,16-17H,3-12H2,1-2H3/t13-,14+,16?,17+/m0/s1",CCC(CCCC[C@H]1CC[C@H]2[C@@H]1CC(=O)C2)OCC,LQHMQGDIJRFYLV-VMTUKWTFSA-N,3,4.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
131801119,Biotin-16-dUTP,947.8,C32H52N7O18P3S,"InChI=1S/C32H52N7O18P3S/c40-22-16-28(55-23(22)18-54-59(50,51)57-60(52,53)56-58(47,48)49)39-17-20(30(44)38-32(39)46)8-6-14-34-25(41)10-2-1-5-13-33-27(43)12-7-15-35-26(42)11-4-3-9-24-29-21(19-61-24)36-31(45)37-29/h6,8,17,21-24,28-29,40H,1-5,7,9-16,18-19H2,(H,33,43)(H,34,41)(H,35,42)(H,50,51)(H,52,53)(H2,36,37,45)(H,38,44,46)(H2,47,48,49)/b8-6+/t21-,22-,23+,24-,28+,29-/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CNC(=O)CCCCCNC(=O)CCCNC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,APUCJHHBLIXMRI-YGXOHKNQSA-N,3,-4.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,155,NA,NA,1,2
131801241,"(2S,3R,4R,5R,6S)-4,5,6-Trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid",340.28,C12H20O11,"InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O)O)O)O)O)O,YLAIFAUCSMMVDB-QGINKGDOSA-N,0,-4,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
131801307,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28-,29-,30?,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H](C([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-RLAOEDLVSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
131801344,"(3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,9R,10S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",943.1,C48H78O18,"InChI=1S/C48H78O18/c1-22-30(52)32(54)35(57)40(62-22)66-38-23(18-49)63-39(37(59)34(38)56)60-19-24-31(53)33(55)36(58)41(64-24)65-29-10-11-43(4)25(44(29,5)20-50)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-61-48)28(51)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23+,24+,25?,26?,27?,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40?,41-,43?,44-,45?,46?,47?,48?/m0/s1",C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O[C@H]4CCC5(C([C@]4(C)CO)CCC6(C5C=CC78C6(C[C@@H](C9(C7CC(CC9)(C)C)CO8)O)C)C)C)O)O)O)CO)O)O)O,QEJKVPWQUWSLGH-XSAUBNEOSA-N,1,-0.2,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
131801373,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aR,6bR,8R,8aS,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42+,44-,45+,46+,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-VSVAVZEUSA-N,3,-1.2,5,1,NA,2,NA,7,1,NA,361,72,NA,144,NA,505,72,NA,5,16
131801378,"[(1R,5R,7S)-1-(1-Acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18?,20+,22+,23?/m0/s1",CC/C(=C/C(=O)O[C@@H]1C[C@H](C2[C@@H](C(=O)CC2C1=C)C(C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-MEOOPNSQSA-N,3,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
131801471,Nusinersen,7127,C234H340N61O128P17S17,"InChI=1S/C234H340N61O128P17S17/c1-106-66-278(224(308)261-178(106)235)205-162(356-50-32-338-14)144(119(391-205)79-373-425(320,442)407-143-117(77-296)389-204(161(143)355-49-31-337-13)282-70-110(5)193(298)271-228(282)312)410-431(326,448)383-89-129-154(172(366-60-42-348-24)215(401-129)289-99-254-135-182(239)246-95-250-186(135)289)419-436(331,453)379-81-121-145(163(357-51-33-339-15)206(393-121)279-67-107(2)179(236)262-225(279)309)408-426(321,443)375-83-123-149(167(361-55-37-343-19)210(395-123)284-72-112(7)195(30",CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=S)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=C(C(=NC4=O)N)C)OCCOC)OP(=S)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OCCOC)OP(=S)(O)OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=C(C(=NC9=O)N)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S,WWFDJIVIDXJAQR-FFWSQMGZSA-N,7,-13.7,4,1,5,2,NA,30,NA,NA,250,63,313,125,NA,1877,NA,NA,5,42
131801649,"(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S)-44-Amino-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-31-[(R)-carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid",2041.3,C89H125N25O25S3,InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5,C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H]([C@@H](SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCNC(=N)N)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8,QJDWKBINWOWJNZ-OURZNGJWSA-N,3,-9.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
131801657,"(5Z,8Z,11Z,14Z-Eicosatetraenoate)",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C,IMXSFYNMSOULQS-SFCOZWKYSA-N,5,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
131839562,"Okadaic acid, 97%",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26?,27-,28+,30?,31+,32+,33-,34+,35-,36-,37-,38-,39-,41-,42+,43-,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@H]1[C@@H](C)C[C@@H]([C@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CCC(O5)/C=C/C(C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-ZJOMISMMSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
131839611,"Lactulose, 99+%",342.3,C12H22O11,"InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8+,9?,10+,11+,12-/m1/s1",C([C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)OC2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,JCQLYHFGKNRPGE-DJYZFUSFSA-N,6,-4.3,7,6,2,18,1,9,6,NA,345,296,99,888,49,444,296,NA,7,49
131840351,4-F4t-NeuroP,378.5,C22H34O5,"InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,20-,21+/m1/s1",CC/C=C\\C/C=C\\C/C=C\\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@H](CCC(=O)O)O)O)O,XAFFULPVQSAGOV-XKBAVPNCSA-N,3,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
131840374,10-Epi-10-F4t-NeuroP,378.5,C22H34O5,"InChI=1S/C22H34O5/c1-2-3-8-12-18-19(21(25)16-20(18)24)15-14-17(23)11-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-21,23-25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,20-,21+/m1/s1",CC/C=C\\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O)O,JXCVDPPSQVTMJG-MBNBNMNTSA-N,3,2.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
131840758,14-A4-NeuroP,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-2-3-4-5-6-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-7-10-13-22(25)26/h3-4,6-9,14-20,23H,2,5,10-13H2,1H3,(H,25,26)/b4-3-,8-6-,9-7-,16-14+/t18-,19+,20-/m1/s1",CC/C=C\\C/C=C\\C[C@@H](/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\\CCC(=O)O)O,BMQKFEYQTUWADQ-SKHLYVJOSA-N,4,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
131840765,17-A4-NeuroP,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-2-3-8-11-19(23)16-14-18-15-17-21(24)20(18)12-9-6-4-5-7-10-13-22(25)26/h3,5-9,14-20,23H,2,4,10-13H2,1H3,(H,25,26)/b7-5-,8-3-,9-6-,16-14+/t18-,19+,20-/m1/s1",CC/C=C\\C[C@@H](/C=C/[C@@H]1C=CC(=O)[C@@H]1C/C=C\\C/C=C\\CCC(=O)O)O,PZZPBKUCSRYFHC-QFUCYUCQSA-N,4,3.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
131841495,Pyroglutamyl-histidyl-prolylamide,362.38,C16H22N6O4,"InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12?/m0/s1",C1CC(N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,XNSAINXGIQZQOO-NDQFZYFBSA-N,5,-2.5,6,3,NA,8,NA,4,3,NA,345,172,NA,460,NA,230,172,NA,5,24
131842122,"[(2R,3S,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52?,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-VFCGPRSPSA-N,0,-3.9,10,12,NA,2,NA,6,NA,NA,616,740,NA,123,NA,370,NA,NA,4,30
131849056,"17-[2,3-Dihydroxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-3-[5-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde",899.1,C46H74O17,"InChI=1S/C46H74O17/c1-21(2)16-23-17-46(56,41(55)60-23)25-10-13-43(6)24(25)8-9-29-44(43,7)14-11-28-42(4,5)30(12-15-45(28,29)20-47)61-40-37(63-39-35(54)33(52)31(50)22(3)59-39)36(27(49)19-58-40)62-38-34(53)32(51)26(48)18-57-38/h16,20,22-41,48-56H,8-15,17-19H2,1-7H3",CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7O)C=C(C)C)O)C=O)O)OC8C(C(C(CO8)O)O)O)O)O)O,JJURGRVZASRDDE-UHFFFAOYSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
131873824,Ochratoxin A-D4,407.8,C20H18ClNO6,"InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1/i1D3,10D",[2H][C@]1(CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl)C([2H])([2H])[2H],RWQKHEORZBHNRI-ULNJQCCOSA-N,1,4.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,1,1
131954551,H-DL-Pyr-Gly-DL-Pro-DL-Pro-DL-xiIle-DL-Ser-DL-xiIle-DL-Asp-DL-Leu-DL-Ser-DL-Leu-DL-Glu-DL-Leu-DL-Leu-DL-Arg-DL-Lys-DL-Met-DL-xiIle-DL-Glu-DL-xiIle-DL-Glu-DL-Lys-DL-Gln-DL-Glu-DL-Lys-DL-Glu-DL-Lys-DL-Gln-DL-Gln-DL-Ala-DL-Ala-DL-Asn-DL-Asn-DL-Arg-DL-Leu-DL-Leu-DL-Leu-DL-Asp-DL-xiThr-DL-xiIle-NH2,4599,C202H346N56O63S,InChI=1S/C202H346N56O63S/c1-29-103(20)156(162(212)283)251-199(320)161(110(27)261)256-191(312)137(92-155(281)282)247-186(307)132(87-101(16)17)243-185(306)131(86-100(14)15)242-183(304)129(84-98(10)11)239-172(293)116(51-43-78-218-202(215)216)228-188(309)135(90-146(211)266)246-189(310)134(89-145(210)265)238-164(285)109(26)220-163(284)108(25)221-166(287)118(54-63-142(207)262)229-173(294)119(55-64-143(208)263)230-167(288)111(46-34-38-73-203)224-175(296)121(58-67-149(269)270)232-169(290)113(48-36-40-75-205)225-176,CCC(C)C(C(=O)N)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(,ILCVKEBXPLEGOY-UHFFFAOYSA-N,3,-19.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,1,1
131954555,Riykgviqai qksdeghpfr aylesevais eelvqkysns,4625,C206H324N56O65,InChI=1S/C206H324N56O65/c1-23-104(15)163(258-169(292)109(20)226-174(297)126(59-67-148(210)272)240-201(324)166(107(18)26-4)261-199(322)160(101(9)10)255-153(277)92-223-171(294)120(41-30-33-75-207)230-186(309)138(86-115-51-57-119(271)58-52-115)249-202(325)165(106(17)25-3)260-182(305)121(228-111(22)268)44-36-78-220-205(215)216)200(323)241-128(61-69-150(212)274)178(301)232-123(43-32-35-77-209)176(299)251-144(95-265)195(318)247-140(89-159(288)289)190(313)234-125(62-70-154(278)279)172(295)222-91-152(276)229-141(87,CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CC1=CNC=N1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NC,OLEKMOOQFWTQGD-UHFFFAOYSA-N,1,-18.5,2,NA,NA,3,NA,NA,1,NA,151,NA,NA,226,NA,NA,75,NA,3,6
131954560,H-DL-Ser-DL-Ala-DL-Asp-Gly-DL-Ala-DL-Pro-DL-His-DL-Cys-DL-Val-DL-Pro-DL-Arg-DL-Asp-DL-Leu-DL-Ser-DL-Trp-DL-Leu-DL-Asp-DL-Leu-DL-Glu-DL-Ala-DL-Asn-DL-Met-DL-Cys-DL-Leu-DL-Pro-Gly-DL-Ala-DL-Ala-Gly-DL-Leu-DL-Asp-DL-Ser-DL-Ala-DL-Asp-Gly-DL-Ala-DL-Pro-DL-His-DL-Cys-DL-Val-DL-Pro-DL-Arg-DL-Asp-DL-Leu-DL-Ser-DL-Trp-DL-Leu-DL-Asp-DL-Leu-DL-Glu-DL-Ala-DL-Asn-DL-Met-DL-Cys-DL-Leu-DL-Pro-Gly-DL-Ala-DL-Ala-Gly-DL-Leu-DL-Glu-OH,6387,C273H424N76O89S6,InChI=1S/C273H424N76O89S6/c1-122(2)79-160(233(399)313-159(271(437)438)63-66-206(366)367)305-202(360)110-287-216(382)134(25)299-218(384)136(27)295-198(356)108-291-259(425)190-55-43-73-346(190)267(433)181(87-130(17)18)333-255(421)186(116-439)338-231(397)157(67-77-443-35)309-245(411)172(93-196(275)354)314-221(387)139(30)302-227(393)155(61-64-204(362)363)307-235(401)162(81-124(5)6)320-249(415)178(99-211(376)377)329-237(403)165(84-127(11)12)319-242(408)169(90-145-103-286-152-52-40-38-50-149(145)152)325-254(420)1,CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=O)C(C(C)C)NC(=O)C(CS)NC(=O)C(CC5=CNC=N5)NC(=O)C6CCCN6C(=O)C(C)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(C)NC(=O)CNC(=O)C7CCCN7C(=O)C(CC(C)C)NC(=,NTCJKZSYQTZRQE-UHFFFAOYSA-N,3,-16.5,NA,NA,NA,5,NA,1,NA,1,NA,NA,NA,418,NA,84,NA,84,3,7
131954568,Apelin-36,4201,C185H304N68O43S,InChI=1S/C185H304N68O43S/c1-98(2)82-109(189)148(266)246-144(100(5)6)172(290)238-122(46-21-24-67-188)174(292)251-78-35-58-135(251)169(287)235-119(53-31-74-215-184(204)205)159(277)248-146(103(9)257)173(291)245-131(96-255)164(282)231-118(52-30-73-214-183(202)203)158(276)247-145(102(8)256)171(289)222-94-143(264)249-76-33-55-132(249)166(284)220-92-140(261)224-101(7)147(265)239-127(86-106-88-217-110-43-18-17-42-108(106)110)162(280)232-120(60-62-137(190)258)150(268)219-90-139(260)218-91-141(262)225-112(47-25-68-20,CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NCC(=O)N2CCCC2C(=O)NCC(=O)NC(C)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N6CCCC6C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC7=CNC=N7)C(=O)NC(CCCCN)C(=O)NCC(=O)N8CCCC8C(=O)NC(CCSC)C(=O)N9CCCC9C(=O)NC(CC1=,NRXGOOSANFUBIE-UHFFFAOYSA-N,1,-16.4,NA,NA,NA,3,NA,3,NA,NA,NA,NA,NA,219,NA,219,NA,NA,2,6
131954569,Rdpccsnpvc tvhnpqic,1981.3,C79H125N27O25S4,"InChI=1S/C79H125N27O25S4/c1-8-36(6)59-74(127)96-46(61(84)114)29-132-133-30-47-66(119)95-45(28-107)65(118)94-43(25-55(83)111)77(130)106-22-12-16-52(106)71(124)100-57(34(2)3)73(126)99-49(32-135-134-31-48(67(120)97-47)98-70(123)51-15-11-21-105(51)78(131)44(26-56(112)113)92-62(115)39(80)13-9-19-88-79(85)86)68(121)103-60(37(7)108)75(128)101-58(35(4)5)72(125)91-41(23-38-27-87-33-89-38)64(117)93-42(24-54(82)110)76(129)104-20-10-14-50(104)69(122)90-40(63(116)102-59)17-18-53(81)109/h27,33-37,39-52,57-60,107-108H,8-2",CCC(C)C1C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(CSSCC(C(=O)N2)NC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)N1)CCC(=O)N)CC(=O)N)CC6=CNC=N6)C(C)C)C(C)O)C(C)C)CC(=O)N)CO)C(=O)N,WINQUAHGULGZED-UHFFFAOYSA-N,3,-11,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,NA,NA,2,2
131954576,H-DL-Leu-DL-Leu-Gly-DL-Asp-DL-Phe-DL-Phe-DL-Arg-DL-Lys-DL-Ser-DL-Lys-DL-Glu-DL-Lys-DL-xiIle-Gly-DL-Lys-DL-Glu-DL-Phe-DL-Lys-DL-Arg-DL-xiIle-DL-Val-DL-Gln-DL-Arg-DL-xiIle-DL-Lys-DL-Asp-DL-Phe-DL-Leu-DL-Arg-DL-Asn-DL-Leu-DL-Val-DL-Pro-DL-Arg-DL-xiThr-DL-Glu-DL-Ser-OH,4493,C205H340N60O53,InChI=1S/C205H340N60O53/c1-20-114(16)162(261-179(296)128(66-40-46-86-211)235-176(293)135(74-78-155(273)274)243-170(287)125(63-37-43-83-208)241-192(309)148(106-266)257-174(291)126(64-38-44-84-209)234-171(288)129(67-47-87-225-201(215)216)240-185(302)142(98-119-55-29-24-30-56-119)252-187(304)144(100-121-59-33-26-34-60-121)253-189(306)146(102-158(279)280)233-154(272)104-230-167(284)138(94-109(6)7)248-166(283)122(212)93-108(4)5)194(311)231-105-153(271)232-123(61-35-41-81-206)168(285)242-136(75-79-156(275)276)177,CCC(C)C(C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=,POIUWJQBRNEFGX-UHFFFAOYSA-N,3,-20.7,8,1,NA,1,NA,3,NA,NA,431,54,NA,54,NA,162,NA,NA,4,13
131954608,"(1R,4S,5'S,6R,6'S,8R,10E,13R,14E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11?,38-31?/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]\\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)CC(=NOC)[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(C(=C/C=C1)CO5)O)O)C)/C,YZBLFMPOMVTDJY-IRFODQMOSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
131954646,"(1S,10R,12S,15S,16R,17S)-15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20+/m0/s1",CN1C[C@]2([C@@H]3C[C@H]4C5=NC6=CC=CC=C6[C@]52C[C@H]1[C@H]3CO4)C=C,VTLYEMHGPMGUOT-KPVUZNDZSA-N,3,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
131954648,"(3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(4Ar,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22?,23-,24-,25-,26-,27+,28?,29-,30+,31+,34-,35-,38+,39-,40-,41+,42?/m0/s1",C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(C([C@@H]5CCC4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](C(O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-JGMFGVFXSA-N,0,3.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
131954651,"(3S,8R)-Heptadeca-1,9-dien-4,6-diyne-3,8-diol",260.399,C17H24O2,"InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/t16-,17+/m0/s1",CCCCCCCC=C[C@H](C#CC#C[C@H](C=C)O)O,QWCNQXNAFCBLLV-DLBZAZTESA-N,3,4.4,1,1,NA,NA,NA,1,NA,NA,74,74,NA,NA,NA,74,NA,NA,3,3
131954673,"Actinomycin D, 93%",1255.4,C62H86N12O16,"InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33-,34-,36+,37+,42-,43-,44+,45+,48?,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)N[C@H]6[C@H](OC(=O)C(N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N,RJURFGZVJUQBHK-HUZQGMAJSA-N,10,3.8,16,1,3,9,NA,31,2,NA,705,44,132,397,NA,1366,88,NA,6,62
131954675,N-[(2R)-1-[[(2R)-1-(2-Aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide,499.6,C26H37N5O5,"InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21?,22-/m1/s1",C[C@H](C(=O)NCCN)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)C(CC(C)C)CC(=O)NO,AWNBSWDIOCXWJW-PNWAUMQTSA-N,3,1.3,7,NA,NA,NA,NA,1,NA,NA,531,NA,NA,NA,NA,76,NA,NA,2,8
131954769,"(2R,3R,4S,5S,6R,7S,8R,13S,16S,17R,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11-,12+,13-,14+,15?,16-,17+,18-,19+,20?,21-,22-,23?,24+/m0/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@H]([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-WFAXMRCRSA-N,3,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
131954773,17-Allylaminogeldanamycin,585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-VEUQKDJKSA-N,4,2.6,6,NA,4,5,NA,10,1,NA,364,NA,243,303,NA,607,61,NA,5,26
132118203,4-[[2-[[2-[[3-(1-Benzothiophen-3-yl)-2-(piperidine-3-carbonylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide,791,C43H50N8O5S,"InChI=1S/C43H50N8O5S/c44-42(56)43(16-19-45-20-17-43)51-41(55)34(21-27-9-2-1-3-10-27)49-39(53)35(22-29-25-47-33-14-6-4-12-31(29)33)50-40(54)36(48-38(52)28-11-8-18-46-24-28)23-30-26-57-37-15-7-5-13-32(30)37/h1-7,9-10,12-15,25-26,28,34-36,45-47H,8,11,16-24H2,(H2,44,56)(H,48,52)(H,49,53)(H,50,54)(H,51,55)",C1CC(CNC1)C(=O)NC(CC2=CSC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC6=CC=CC=C6)C(=O)NC7(CCNCC7)C(=O)N,IPMQOGDSJZQLFX-UHFFFAOYSA-N,5,3.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,1,1
132156028,Chembl4287799,407.4,C18H23F2N7O2,"InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m1/s1",C[C@@H]1COCCN1C2=NC(=NC(=N2)N3CCOCC3)C4=CN=C(C=C4C(F)F)N,SYKBZXMKAPICSO-LLVKDONJSA-N,7,1.4,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
132190533,Golexanolone,329.5,C21H31NO2,"InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16-,17-,19-,20-,21-/m0/s1",C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\\4([C@H]3CC/C4=N\\O)C)(C#C)O,FFIBGVYTWNPLPN-BZLGYYABSA-N,5,3.9,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
132274070,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,15R,16E,18R,21R,23S,24E,26E,28E,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45?,46?,47-,49-,50?,56-/m1/s1",C[C@@H]1CC[C@H]2CC(/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)CC(OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-VYCIWTNRSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
132274074,Decanoyl-Trp-Asn-Asp-DL-Thr(1)-Gly-Orn-Asp-D-Ala-DL-Asp-Gly-D-Ser-Glu(3R-Me)-DL-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3[C@H](OC(=O)C(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)C(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-ZSHVEGHUSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
132274079,Rifampicin S,695.8,C37H45NO12,"InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10-,14-13-,17-12-/t16-,18+,19+,20+,25-,29?,30+,33+,37-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H](C1O)C)O)C)OC(=O)C)C)OC)C)C)O)\\C,BTVYFIMKUHNOBZ-SCHXJLGUSA-N,4,4.1,1,1,NA,NA,NA,1,NA,NA,96,96,NA,NA,NA,96,NA,NA,3,3
132274082,"Cyclosporin A, 98%",1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40?,41-,42-,43+,44+,45+,46-,47-,49?,50+,51-,52+/m1/s1",CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)NC(C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N1)[C@H](C(C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-WIUPBDCUSA-N,9,7.5,53,10,18,43,2,99,14,NA,2198,415,747,1784,83,4107,581,NA,7,239
132274946,"2-(3,4-Dihydroxyphenyl)ethyl 3-O-(6-Deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]-beta-D-glucopyranoside",624.6,C29H36O15,"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13?,20?,22-,23?,24-,25?,26+,27+,28+,29-/m0/s1",CC1[C@@H](C([C@@H]([C@@H](O1)O[C@H]2[C@@H](C(O[C@H](C2O)OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O,FBSKJMQYURKNSU-FNZCHUJFSA-N,4,-0.5,9,NA,NA,2,NA,9,NA,NA,579,NA,NA,129,NA,579,NA,NA,3,20
132276562,[1-(2-Bromophenyl)sulfonyl-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfonyloxyindol-4-yl] methanesulfonate,666.6,C23H28BrN3O9S3,"InChI=1S/C23H28BrN3O9S3/c1-25-11-13-26(14-12-25)15-16-21-18(9-10-19(34-2)22(21)35-37(3,28)29)27(23(16)36-38(4,30)31)39(32,33)20-8-6-5-7-17(20)24/h5-10H,11-15H2,1-4H3",CN1CCN(CC1)CC2=C(N(C3=C2C(=C(C=C3)OC)OS(=O)(=O)C)S(=O)(=O)C4=CC=CC=C4Br)OS(=O)(=O)C,QLFFWVHZCKYRCE-UHFFFAOYSA-N,1,3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132277611,"[2-(Carboxymethyl)-2-hydroxyicosa-3,5-dienyl]-trimethylazanium",410.7,C25H48NO3,"InChI=1S/C25H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29,22-24(27)28)23-26(2,3)4/h18-21,29H,5-17,22-23H2,1-4H3/p+1",CCCCCCCCCCCCCCC=CC=CC(CC(=O)O)(C[N+](C)(C)C)O,RHIDLCOXTYRESP-UHFFFAOYSA-O,0,7.4,NA,1,1,1,NA,NA,NA,NA,NA,96,96,96,NA,NA,NA,NA,3,3
132278322,3-O-Acetyl-sphingosine,341.5,C20H39NO3,"InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(19(21)17-22)24-18(2)23/h15-16,19-20,22H,3-14,17,21H2,1-2H3/b16-15+/t19-,20+/m0/s1",CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)OC(=O)C,FCWCAGQZWHCXBS-QUDYQQOWSA-N,2,5.9,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
132278867,1-Deoxy-1-(2-sulfoethylamino)-d-fructose,287.29,C8H17NO8S,"InChI=1S/C8H17NO8S/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-18(15,16)17/h6-10,12-14H,1-4H2,(H,15,16,17)/t6-,7-,8-/m1/s1",C(CS(=O)(=O)O)NCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O,AOCXXJQKQACXCG-BWZBUEFSSA-N,1,-6.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132281004,4-((5-Bromo-3-chloro-2-hydroxybenzyl) amino)-2-hydroxybenzoic acid,372.6,C14H11BrClNO4,"InChI=1S/C14H11BrClNO4/c15-8-3-7(13(19)11(16)4-8)6-17-9-1-2-10(14(20)21)12(18)5-9/h1-5,17-19H,6H2,(H,20,21)",C1=CC(=C(C=C1NCC2=C(C(=CC(=C2)Br)Cl)O)O)C(=O)O,YDTPXPGWXWBOGE-UHFFFAOYSA-N,2,4.1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
132281554,Vanillin-d3,155.17,C8H8O3,"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3/i1D,4D,5D",[2H]COC1=C(C=CC(=C1[2H])C(=O)[2H])O,MWOOGOJBHIARFG-NHPOFCFZSA-N,1,1.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132281917,Rheb inhibitor NR1,578.3,C25H19BrCl2N2O3S,"InChI=1S/C25H19BrCl2N2O3S/c1-29(2)24(31)15-5-3-14(4-6-15)13-30-22-11-17(34-16-7-8-20(27)21(28)10-16)9-19(26)18(22)12-23(30)25(32)33/h3-12H,13H2,1-2H3,(H,32,33)",CN(C)C(=O)C1=CC=C(C=C1)CN2C(=CC3=C2C=C(C=C3Br)SC4=CC(=C(C=C4)Cl)Cl)C(=O)O,MJYFVDNMTKLGTH-UHFFFAOYSA-N,4,6.9,74,22,19,40,2,116,12,1,3871,1151,994,2092,105,6068,628,52,8,286
132285118,"[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2S,3S,4E,6Z,9R,10S,11S,12R,13R,14E,16Z)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15+,24-17-,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42+,43-,46-/m1/s1",CC[C@H]1[C@H]([C@@H](C/C(=C\\C=C\\[C@@H]([C@@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-LNFFOTJESA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
132350840,Suchilactone,368.4,C21H20O6,"InChI=1S/C21H20O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8+/t15-/m0/s1",COC1=C(C=C(C=C1)C[C@H]\\2COC(=O)/C2=C/C3=CC4=C(C=C3)OCO4)OC,GVNUFBXIXQNOCF-MDNIKOHYSA-N,1,3.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
132427483,5-(2-Pyrrolidin-1-yl)isoxazoline,140.18,C7H12N2O,"InChI=1S/C7H12N2O/c1-2-6-9(5-1)7-3-4-8-10-7/h4,7H,1-3,5-6H2",C1CCN(C1)C2CC=NO2,PIBVUWQLDGPAQQ-UHFFFAOYSA-N,1,0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132427670,Lixisenatide Acetate,4858,C215H347N61O65S,InChI=1S/C215H347N61O65S/c1-16-115(10)173(210(337)256-141(68-74-170(299)300)194(321)261-148(94-122-98-232-126-50-24-23-49-124(122)126)199(326)258-143(89-111(2)3)196(323)247-134(58-32-40-83-223)189(316)262-149(96-160(226)285)180(307)235-100-161(286)233-104-165(290)274-85-42-60-156(274)207(334)267-154(108-280)206(333)265-151(105-277)181(308)237-101-162(287)239-117(12)213(340)276-87-44-62-158(276)214(341)275-86-43-61-157(275)208(335)268-153(107-279)204(331)249-132(56-30-38-81-221)187(314)246-131(55-29-37-80-22,CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCCC3C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC6=CC=CC=C6)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(,XVVOERDUTLJJHN-UHFFFAOYSA-N,8,-30.8,14,1,NA,9,NA,13,NA,NA,860,61,NA,553,NA,799,NA,NA,4,37
132427684,"2-(1-(1-((1s,4s)-4-Isopropylcyclohexyl)piperidin-4-yl)-2-oxoindolin-3-yl)-N-methylacetamide",411.6,C25H37N3O2,"InChI=1S/C25H37N3O2/c1-17(2)18-8-10-19(11-9-18)27-14-12-20(13-15-27)28-23-7-5-4-6-21(23)22(25(28)30)16-24(29)26-3/h4-7,17-20,22H,8-16H2,1-3H3,(H,26,29)",CC(C)C1CCC(CC1)N2CCC(CC2)N3C4=CC=CC=C4C(C3=O)CC(=O)NC,IGSSUIQLZJANKJ-UHFFFAOYSA-N,5,3.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,2,2
132427697,"[(2R,3R,4S,5R,6S,8R,13S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25?,27+,28-,29+,30-,33?,34-,35+,36?,37?/m0/s1",CCN1C[C@@]2(CCC(C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C,XLTANAWLDBYGFU-JLWYWXJRSA-N,0,1,3,1,NA,1,NA,1,NA,NA,229,76,NA,76,NA,76,NA,NA,4,6
132451863,Neuromedinb,1132.3,C52H73N15O12S,"InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29+,35-,36-,37+,38-,39-,40-,44-/m0/s1",C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)CN)O,YPFNACALNKVZNK-NKTONTBSSA-N,3,-1.6,1,1,NA,NA,NA,3,NA,NA,66,66,NA,NA,NA,199,NA,NA,3,5
132451910,"(1R,4S,5S,8S,9R,10S,12S,13S)-10-Methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10+,11-,12-,13-,14-,15+,16-/m0/s1",C[C@H]1CC[C@H]2[C@H]([C@H](O[C@@H]3[C@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-ZSLLRAOYSA-N,10,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
132471274,"[(2S,3R,4S,5R,6R)-2-[[(3S,4S,4As)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate",586.5,C29H30O13,"InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17-,21+,23-,24-,25+,28-,29-/m0/s1",C=C[C@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O,DBOVHQOUSDWAPQ-PRYCNWQVSA-N,2,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
132472990,3Bet.-Acetoxy-5-cholestene,428.7,C29H48O2,"InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29?/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2C1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,XUGISPSHIFXEHZ-JWAONGLTSA-N,4,9.1,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
132477931,H-D-Phe-Cys(1)-D-Tyr-Trp-Orn-D-Thr-Pen(1)-Thr-NH2,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26-,27+,33-,35+,36-,37+,38+,39+,40-,41-/m1/s1",C[C@@H]([C@@H]1C(=O)N[C@@H](C(SSC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,PZWWYAHWHHNCHO-GHIBLGOGSA-N,3,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
132477936,Gentamycin,477.6,C21H43N5O7,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-,20+,21-/m0/s1",C[C@@H]([C@@H]1CC[C@@H]([C@@H](O1)O[C@H]2[C@H](C[C@@H]([C@@H]([C@@H]2O)O[C@@H]3[C@@H]([C@@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC,CEAZRRDELHUEMR-ZMRLYRBASA-N,11,-4.1,5,3,NA,2,NA,13,1,NA,188,113,NA,75,NA,490,38,NA,5,24
132477941,"[(2S,3R,4S,5S,6R)-2-[[(3S,4R,4Ar)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate",586.5,C29H30O13,"InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17-,21-,23-,24+,25-,28+,29+/m1/s1",C=C[C@@H]1[C@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=C(C=C(C=C4O)O)C5=CC(=CC=C5)O,DBOVHQOUSDWAPQ-ZKZDYNKPSA-N,2,2.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
132477947,Coldephnine,449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+/m1/s1",CCN1C[C@]2(CC[C@@H]([C@]34[C@@H]2C[C@H]([C@H]31)[C@]5(C[C@H]([C@H]6C[C@@H]4[C@H]5[C@@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-AARQBNMOSA-N,2,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
132493748,5-(Hydroxyphenyl)-gamma-valerolactone-sulfate,286.26,C11H10O7S,"InChI=1S/C11H10O7S/c12-8-3-1-7(2-4-8)5-9-6-11(10(13)16-9)17-19(14,15)18-11/h1-4,9,12H,5-6H2",C1C(OC(=O)C12OS(=O)(=O)O2)CC3=CC=C(C=C3)O,VDABCQJCMXTKII-UHFFFAOYSA-N,1,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
132500003,Ox-LGE2,366.4,C20H30O6,"InChI=1S/C20H30O6/c1-3-4-7-10-15(21)13-14-16-17(20(2,25)26-19(16)24)11-8-5-6-9-12-18(22)23/h5,8,13-15,21,25H,3-4,6-7,9-12H2,1-2H3,(H,22,23)/b8-5-,14-13+/t15-,20?/m0/s1",CCCCC[C@@H](/C=C/C1=C(C(OC1=O)(C)O)C/C=C\\CCCC(=O)O)O,QODNWKVEWBNHBO-DPLATEDBSA-N,1,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132512757,"2-[[4'-(2,2-Dicyanoethenyl)-10,10'-bis[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-7,7'-spirobi[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]-4-yl]methylidene]propanedinitrile",1031.3,C65H38N6S4,"InChI=1S/C65H38N6S4/c66-39-45(40-67)33-55-37-59-63(74-55)61-57(35-53(72-61)31-25-43-21-27-51(28-22-43)70(47-13-5-1-6-14-47)48-15-7-2-8-16-48)65(59)58-36-54(73-62(58)64-60(65)38-56(75-64)34-46(41-68)42-69)32-26-44-23-29-52(30-24-44)71(49-17-9-3-10-18-49)50-19-11-4-12-20-50/h1-38H/b31-25+,32-26+",C1=CC=C(C=C1)N(C2=CC=C(C=C2)/C=C/C3=CC4=C(S3)C5=C(C46C7=C(SC(=C7)C=C(C#N)C#N)C8=C6C=C(S8)/C=C/C9=CC=C(C=C9)N(C1=CC=CC=C1)C1=CC=CC=C1)C=C(S5)C=C(C#N)C#N)C1=CC=CC=C1,BVVWPJQMNOSHOL-YESHOFFLSA-N,1,16.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
132517365,Ceramide phosphoethanolamine,588.8,C32H65N2O5P,"InChI=1S/C32H65N2O5P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h23,25,30-31,35H,3-22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b25-23+/t30-,31-/m1/s1",CCCCCCCCCCCCCCCC(=O)N[C@H](CP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O,CDEZMCHQAKCVGE-NZXVLPJUSA-N,3,6.9,1,NA,1,NA,NA,2,NA,NA,85,NA,85,NA,NA,169,NA,NA,3,4
132519892,Deferricoprogen,768.9,C35H56N6O13,"InChI=1S/C35H56N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/b23-20+,24-21+,25-22+/t27-,28-,29?/m0/s1",C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)C(CCCN(C(=O)/C=C(\\C)/CCO)O)NC(=O)C)O)O)/CCO,AKLLFACZGZTMGS-MRFIENCBSA-N,3,-0.1,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,186,NA,186,NA,NA,2,4
132520359,4-(Hydroperoxy)-2-decenoic acid ethyl ester,230.3,C12H22O4,"InChI=1S/C12H22O4/c1-3-5-6-7-8-11(16-14)9-10-12(13)15-4-2/h9-11,14H,3-8H2,1-2H3/b10-9+",CCCCCCC(/C=C/C(=O)OCC)OO,LNQJMDJQUAQRGI-MDZDMXLPSA-N,2,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
132523097,Neophleghenrine A,258.36,C16H22N2O,"InChI=1S/C16H22N2O/c1-9-7-10-8-16-12(4-5-13(19)17-16)14(9)15-11(10)3-2-6-18(15)16/h7,10-12,14-15H,2-6,8H2,1H3,(H,17,19)/t10?,11-,12-,14-,15-,16+/m1/s1",CC1=CC2C[C@@]34[C@@H]([C@@H]1[C@H]5[C@@H]2CCCN53)CCC(=O)N4,SCQBRWVPVZZWNH-IQLYTUHSSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132523922,Damaurone D,322.4,C20H18O4,"InChI=1S/C20H18O4/c1-20(2)10-9-14-16(24-20)8-7-15-18(22)17(23-19(14)15)11-12-3-5-13(21)6-4-12/h3-8,11,21H,9-10H2,1-2H3/b17-11-",CC1(CCC2=C(O1)C=CC3=C2O/C(=C\\C4=CC=C(C=C4)O)/C3=O)C,KUKJLCDZYVAPNW-BOPFTXTBSA-N,3,4.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
132525571,"(1R,2S,5Z)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(tetrazol-2-yl)ethyl]cyclohexane-1,3-diol",512.7,C30H48N4O3,"InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28?,30-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H]([C@@H](C(C3=C)O)CCN4N=CN=N4)O)C,IFHRQILUGOUOIV-ZPDYINAKSA-N,1,5.2,2,NA,NA,NA,NA,2,NA,NA,151,NA,NA,NA,NA,151,NA,NA,2,4
132528507,"N-(2-Amino-5-thiophen-2-ylphenyl)-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzamide",434.5,C23H22N4O3S,"InChI=1S/C23H22N4O3S/c1-26-13-22(29)27(14-21(26)28)12-15-4-6-16(7-5-15)23(30)25-19-11-17(8-9-18(19)24)20-3-2-10-31-20/h2-11H,12-14,24H2,1H3,(H,25,30)",CN1CC(=O)N(CC1=O)CC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=CC=CS4)N,BCABYMYHDIZRJC-UHFFFAOYSA-N,2,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
132529269,2-(Butanoylamino)-3-[6-[(4-carbamimidoylphenyl)methoxy]naphthalen-2-yl]propanoic acid,433.5,C25H27N3O4,"InChI=1S/C25H27N3O4/c1-2-3-23(29)28-22(25(30)31)13-17-6-9-20-14-21(11-10-19(20)12-17)32-15-16-4-7-18(8-5-16)24(26)27/h4-12,14,22H,2-3,13,15H2,1H3,(H3,26,27)(H,28,29)(H,30,31)",CCCC(=O)NC(CC1=CC2=C(C=C1)C=C(C=C2)OCC3=CC=C(C=C3)C(=N)N)C(=O)O,RXXLFGUETWRYHY-UHFFFAOYSA-N,2,3.6,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,74,NA,74,74,NA,3,3
132537622,Lac-beta-CyD,1459.3,C54H90O45,"InChI=1S/C54H90O45/c55-1-10-19(64)20(65)28(73)46(82-10)91-37-16(7-61)89-53(35(80)26(37)71)99-45-36(81)44-18(9-63)90-54(45)98-43-17(8-62)88-51(34(79)27(43)72)96-41-14(5-59)86-49(32(77)24(41)69)94-39-12(3-57)84-47(30(75)22(39)67)92-38-11(2-56)83-48(29(74)21(38)66)93-40-13(4-58)85-50(31(76)23(40)68)95-42-15(6-60)87-52(97-44)33(78)25(42)70/h10-81H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47-,48-,49-",C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@H]4[C@H](O[C@@H]3O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]1[C@H](O[C@H](O4)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)CO)O)CO)O)O)O)O,PYYDTBFVPZEXOK-ZZJPXTERSA-N,1,-18.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
132547598,FE-PE2I,457.3,C20H25FINO2,"InChI=1S/C20H25FINO2/c1-14-3-5-15(6-4-14)17-13-16-7-8-18(23(16)11-2-10-22)19(17)20(24)25-12-9-21/h2-6,10,16-19H,7-9,11-13H2,1H3/b10-2+/t16-,17+,18-,19-/m0/s1",CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@@H]([C@H]2C(=O)OCCF)N3C/C=C/I,HOLJKTPTYVYXQS-FQQLBJFVSA-N,1,4.5,NA,NA,NA,17,NA,1,6,NA,NA,NA,NA,1346,NA,79,475,NA,3,24
132549482,"2,4,5-Triphenyl-6-(N-phenylanilino)pyridin-3-ol",490.6,C35H26N2O,"InChI=1S/C35H26N2O/c38-34-31(26-16-6-1-7-17-26)32(27-18-8-2-9-19-27)35(36-33(34)28-20-10-3-11-21-28)37(29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25,38H",C1=CC=C(C=C1)C2=C(C(=NC(=C2O)C3=CC=CC=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6,NTWXETYCVCDKJR-UHFFFAOYSA-N,1,9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
132550222,Ana-TA9,1053.2,C45H76N14O13S,"InChI=1S/C45H76N14O13S/c1-5-24(2)36(44(71)72)59-42(69)32(17-20-73-4)57-41(68)30(10-8-19-51-45(49)50)56-43(70)33(21-26-11-13-27(61)14-12-26)58-37(64)25(3)53-40(67)31(15-16-34(48)62)54-35(63)22-52-39(66)29(9-6-7-18-46)55-38(65)28(47)23-60/h11-14,24-25,28-33,36,60-61H,5-10,15-23,46-47H2,1-4H3,(H2,48,62)(H,52,66)(H,53,67)(H,54,63)(H,55,65)(H,56,70)(H,57,68)(H,58,64)(H,59,69)(H,71,72)(H4,49,50,51)/t24-,25-,28-,29-,30-,31-,32-,33-,36-/m0/s1",CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N,CQMMNXPZQQAVIT-GBNBVUGDSA-N,1,-5.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132553122,SA-beta-Gal,564.5,C26H32N2O12,"InChI=1S/C26H32N2O12/c29-11-17-19(31)21(33)23(35)25(39-17)37-15-7-3-1-5-13(15)9-27-28-10-14-6-2-4-8-16(14)38-26-24(36)22(34)20(32)18(12-30)40-26/h1-10,17-26,29-36H,11-12H2/b27-9-,28-10-/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26-/m1/s1",C1=CC=C(C(=C1)/C=N\\N=C/C2=CC=CC=C2O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3O)O)O)CO)O[C@@H]4O[C@@H]([C@@H]([C@@H]([C@H]4O)O)O)CO,ZGTFPSNGHZSMHL-LPAWCXAYSA-N,1,-1,9,2,NA,1,NA,20,NA,NA,549,122,NA,61,NA,1221,NA,NA,4,32
132558856,Lentztrehalose B,410.4,C17H30O11,"InChI=1S/C17H30O11/c1-7(2)3-4-25-15-9(6-19)27-17(14(24)12(15)22)28-16-13(23)11(21)10(20)8(5-18)26-16/h3,8-24H,4-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17-/m1/s1",CC(=CCO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)C,NODZOHVOYATRLP-JFQXGGNQSA-N,1,-2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
132572535,Lentztrehalose A,444.4,C17H32O13,"InChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8+,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1",CC(C)([C@H](CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O)O,JQXMCRHNXBMTMR-NRYMKUAMSA-N,1,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
132572536,Lentztrehalose C,426.4,C17H30O12,"InChI=1S/C17H30O12/c1-17(2,24)8-5-25-13-7(4-19)27-16(12(23)14(13)28-8)29-15-11(22)10(21)9(20)6(3-18)26-15/h6-16,18-24H,3-5H2,1-2H3/t6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1",CC(C)([C@H]1CO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O1)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O,QEPIZJRJOJDKQJ-NLIDIAEPSA-N,1,-3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
132574707,"1-Amino-4-[4-(3,4-dimethylphenyl)sulfanylanilino]-9,10-dioxoanthracene-2-sulfonic acid",530.6,C28H22N2O5S2,"InChI=1S/C28H22N2O5S2/c1-15-7-10-19(13-16(15)2)36-18-11-8-17(9-12-18)30-22-14-23(37(33,34)35)26(29)25-24(22)27(31)20-5-3-4-6-21(20)28(25)32/h3-14,30H,29H2,1-2H3,(H,33,34,35)",CC1=C(C=C(C=C1)SC2=CC=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)C,QXOGPTXQGKQSJT-UHFFFAOYSA-N,1,6.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
132575294,Topsentin C,500.2,C21H16Br2N4O,"InChI=1S/C21H16Br2N4O/c1-27-19(15-8-24-17-6-11(22)2-4-13(15)17)10-26-20(21(27)28)16-9-25-18-7-12(23)3-5-14(16)18/h2-9,19,24-25H,10H2,1H3",CN1C(CN=C(C1=O)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br,ZPLACJDUHHPQJE-UHFFFAOYSA-N,1,4.1,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
132576378,"3',4',5',6'-Tetradehydrogeissospermine",629.8,C40H45N4O3,"InChI=1S/C40H44N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-14,16,23,27-29,34-35,37-38H,4,15,17-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,34+,35-,37+,38+,40-/m1/s1",CC[C@@H]1CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N([C@@H](OC5)[C@@H]([C@H]\\6CC7=[N+](C/C6=C/C)C=CC8=C7NC9=CC=CC=C89)C(=O)OC)C1=CC=CC=C41,NTYUVNILMFXXRA-SNDVQFAZSA-O,5,6.3,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
132580937,Achillolide A,306.31,C16H18O6,"InChI=1S/C16H18O6/c1-9-3-5-12-13(8-17)16(20)22-15(12)6-4-11(7-14(9)19)21-10(2)18/h4,6,11,15,17H,1,3,5,7-8H2,2H3/b6-4+/t11-,15-/m0/s1",CC(=O)O[C@@H]\\1CC(=O)C(=C)CCC2=C(C(=O)O[C@H]2/C=C1)CO,PUDREQGPLHXLJQ-RBZUQTFTSA-N,3,0.7,2,1,NA,NA,NA,3,NA,NA,179,90,NA,NA,NA,269,NA,NA,3,6
132583177,Palmitoyl-Cys(1)-Tyr(palmitoyl)-Ile-Gln-Asn-Cys(1)-Pro-Leu-Gly-NH2,1484,C75H126N12O14S2,"InChI=1S/C75H126N12O14S2/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-36-65(91)80-59-49-102-103-50-60(75(100)87-44-34-35-61(87)73(98)84-56(45-51(4)5)68(93)79-48-64(78)90)85-70(95)58(47-63(77)89)83-69(94)55(42-43-62(76)88)81-74(99)67(52(6)9-3)86-71(96)57(82-72(59)97)46-53-38-40-54(41-39-53)101-66(92)37-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h38-41,51-52,55-61,67H,7-37,42-50H2,1-6H3,(H2,76,88)(H2,77,89)(H2,78,90)(H,79,93)(H,80,91)(H,81,99)(H,82,97)(H,83,94)(H,84,98)(H,85,95)(H,86,96)/t52-,55-,56-,57-,58-,59-,60-",CCCCCCCCCCCCCCCC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=C(C=C2)OC(=O)CCCCCCCCCCCCCCC)[C@@H](C)CC)CCC(=O)N)CC(=O)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N,SEKXRJKQJZKAIR-KHNPLWDGSA-N,1,12.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,93,NA,93,NA,NA,2,2
132603752,"1-(Anthracen-9-ylmethyl)-4-[[34-[[1-(anthracen-9-ylmethyl)triazol-4-yl]methoxy]-9,14,19,24,26,28,30,32-octamethoxy-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(26),3(35),4,6(34),8,10,13,15,18(29),19,21(28),23(27),24,30,32-pentadecaenyl]oxymethyl]triazole",1265.4,C79H72N6O10,"InChI=1S/C79H72N6O10/c1-86-70-34-54-28-56-36-76(92-7)58(38-74(56)90-5)30-60-40-79(95-47-63-43-85(83-81-63)45-69-66-23-15-11-19-50(66)26-51-20-12-16-24-67(51)69)61(41-78(60)94-46-62-42-84(82-80-62)44-68-64-21-13-9-17-48(64)25-49-18-10-14-22-65(49)68)31-59-39-75(91-6)57(37-77(59)93-8)29-55-35-71(87-2)53(33-73(55)89-4)27-52(70)32-72(54)88-3/h9-26,32-43H,27-31,44-47H2,1-8H3",COC1=CC2=C(C=C1CC3=CC(=C(CC4=CC(=C(CC5=C(C=C(CC6=C(C=C(C2)C(=C6)OC)OC)C(=C5)OCC7=CN(N=N7)CC8=C9C=CC=CC9=CC1=CC=CC=C18)OCC1=CN(N=N1)CC1=C2C=CC=CC2=CC2=CC=CC=C21)C=C4OC)OC)C=C3OC)OC)OC,VONIBZDGZWFHTM-UHFFFAOYSA-N,3,16.1,5,2,1,2,NA,6,NA,1,401,161,80,161,NA,482,NA,80,6,17
132819589,H-Thr-D-Leu-Ser(1)-D-Asp-Gly-Ser-(2).Unk-Thr(2)-(1),920,C42H61N7O16,"InChI=1S/C42H61N7O16/c1-6-7-12-29(52)36-35(65-36)24-11-9-8-10-23(24)13-14-30(53)49-34-22(5)64-41(61)27(18-50)45-31(54)17-44-37(57)26(16-32(55)56)46-39(59)28(19-63-42(34)62)48-38(58)25(15-20(2)3)47-40(60)33(43)21(4)51/h8-11,13-14,20-22,25-29,33-36,50-52H,6-7,12,15-19,43H2,1-5H3,(H,44,57)(H,45,54)(H,46,59)(H,47,60)(H,48,58)(H,49,53)(H,55,56)/b14-13+/t21-,22-,25-,26-,27+,28+,29+,33+,34+,35+,36-/m1/s1",CCCC[C@@H]([C@@H]1[C@@H](O1)C2=CC=CC=C2/C=C/C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@H](COC3=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N)CC(=O)O)CO)C)O,RZFKFJAIGHIMDQ-VVGNLATDSA-N,1,-3.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,1,1
132838468,"[(1R,2R,3S,4S,5S,6R)-1,2,3,4,5,6-Hexahydroxy-3-(hydroxymethyl)cyclohexyl] [(2R)-2-methoxy-3-octadecoxypropyl] carbonate",610.8,C30H58O12,"InChI=1S/C30H58O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-40-20-23(39-2)21-41-28(36)42-30(38)26(34)24(32)25(33)29(37,22-31)27(30)35/h23-27,31-35,37-38H,3-22H2,1-2H3/t23-,24+,25+,26-,27-,29+,30-/m1/s1",CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)O[C@@]1([C@@H]([C@H]([C@@H]([C@]([C@H]1O)(CO)O)O)O)O)O)OC,OSPBQRDEGZVKIA-GMDHQKHJSA-N,1,5.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
132933449,3-[(E)-C-Pyridin-2-yl-N-[(pyridin-2-ylamino)carbamothioylamino]carbonimidoyl]benzenesulfonic acid,428.5,C18H16N6O3S2,"InChI=1S/C18H16N6O3S2/c25-29(26,27)14-7-5-6-13(12-14)17(15-8-1-3-10-19-15)22-24-18(28)23-21-16-9-2-4-11-20-16/h1-12H,(H,20,21)(H2,23,24,28)(H,25,26,27)/b22-17+",C1=CC=NC(=C1)/C(=N/NC(=S)NNC2=CC=CC=N2)/C3=CC(=CC=C3)S(=O)(=O)O,PUPUXPSMBDMPKW-OQKWZONESA-N,1,2.6,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,83,NA,NA,83,NA,2,2
132935795,"(5S)-2-Methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]",199.32,C10H17NOS,"InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8?,10-/m0/s1",CC1O[C@@]2(CN3CCC2CC3)CS1,WUTYZMFRCNBCHQ-HTLJXXAVSA-N,9,1.5,11,2,NA,2,NA,2,NA,NA,767,139,NA,139,NA,139,NA,NA,4,17
132940665,CID 132940665,463.37,C13H21NO15S,"InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4-,5+,6-,7-,8?,9+,11-,12-,13-/m1/s1",CC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H](C1O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)OS(=O)(=O)O)O,KXKPYJOVDUMHGS-OCRSLBAVSA-N,2,-4.8,4,NA,NA,2,NA,6,NA,NA,251,NA,NA,126,NA,377,NA,NA,3,12
132942460,"(5Z,8Z,11Z,14Z)-N-[(2R)-4-Hydroxybutan-2-yl]icosa-5,8,11,14-tetraenamide",375.6,C24H41NO2,"InChI=1S/C24H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)25-23(2)21-22-26/h7-8,10-11,13-14,16-17,23,26H,3-6,9,12,15,18-22H2,1-2H3,(H,25,27)/b8-7-,11-10-,14-13-,17-16-/t23-/m1/s1",CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@H](C)CCO,KDUSLMGQTGHYMA-JBFCJRBFSA-N,1,6.1,1,1,1,NA,NA,NA,NA,NA,78,78,78,NA,NA,NA,NA,NA,3,3
132942542,Iminoquinone,406.4,C26H18N2O3,"InChI=1S/C26H18N2O3/c27-24-22(29)16-15-21(23(24)26(31)18-11-5-2-6-12-18)28-20-14-8-7-13-19(20)25(30)17-9-3-1-4-10-17/h1-16H,27H2",C1=CC=C(C=C1)C(=O)C2=CC=CC=C2N=C3C=CC(=O)C(=C3C(=O)C4=CC=CC=C4)N,MDKVDJZIHRFUBO-UHFFFAOYSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
132983330,H-Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Gln-Phe-D-Lys-Val-Val-Thr-OH,1570.8,C74H115N21O17,"InChI=1S/C74H115N21O17/c1-40(2)34-53(91-68(107)54(36-44-18-10-8-11-19-44)86-58(100)39-84-57(99)38-85-62(101)48(76)35-46-25-27-47(97)28-26-46)67(106)89-51(24-17-33-83-74(80)81)63(102)87-50(23-16-32-82-73(78)79)64(103)90-52(29-30-56(77)98)65(104)92-55(37-45-20-12-9-13-21-45)69(108)88-49(22-14-15-31-75)66(105)93-59(41(3)4)70(109)94-60(42(5)6)71(110)95-61(43(7)96)72(111)112/h8-13,18-21,25-28,40-43,48-55,59-61,96-97H,14-17,22-24,29-39,75-76H2,1-7H3,(H2,77,98)(H,84,99)(H,85,101)(H,86,100)(H,87,102)(H,88,108)(H,89",C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)O,AGTSSZRZBSNTGQ-LHPOXYLSSA-N,3,-3.6,3,NA,2,6,NA,2,NA,NA,211,NA,141,422,NA,141,NA,NA,4,13
132990892,"(1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-((R)-2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-2,26-dioxaspiro[bicyclo[23.3.1]nonacosa[4,18,20]triene-27,2'-pyran]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18-/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1",CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C\\[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C\\C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-CBLVMMTCSA-N,8,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
132991793,"[(1S,2S,6S,9R,10R,11R,12S,14R,15S,18S,19S,22S,23R,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26+,27-,28-,30-,31+,32+,33-,34+,35+,36+/m0/s1",C[C@H]1CC[C@@H]2[C@@]([C@@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@@]4([C@@H]3CN2C1)O)O[C@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O,FVECELJHCSPHKY-IBETYFJASA-N,9,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
133065458,"15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,11,19-trihydroxy-3-((1E)-2-((1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,11S,12R,14S,15R,16S,18R,19R,26aS)-",808,C43H69NO13,"InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29+,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1",CC[C@H]1/C=C(/[C@H]([C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)O)\\C,NOQNPBXNHMZMTC-VFJJZZNKSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
133065662,Teicoplanin,1879.7,C88H97Cl2N9O33,"InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-",CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)OC8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O,BJNLLBUOHPVGFT-CAYRISATSA-N,7,0.5,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
133082063,Apitoxin,2803.4,C129H224N38O31,InChI=1S/C129H224N38O31/c1-24-71(18)101(159-95(172)58-133)119(189)143-61-96(173)145-74(21)107(177)160-99(69(14)15)120(190)154-85(53-64(4)5)112(182)150-83(41-31-34-49-132)111(181)161-100(70(16)17)121(191)155-87(55-66(8)9)114(184)165-104(76(23)169)124(194)162-98(68(12)13)118(188)142-62-97(174)147-89(56-67(10)11)125(195)166-51-36-43-92(166)117(187)146-75(22)106(176)152-86(54-65(6)7)113(183)163-103(73(20)26-3)123(193)157-91(63-168)116(186)153-88(57-77-59-141-79-38-28-27-37-78(77)79)115(185)164-102(72(19)25-2)12,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CNC(=O)N)C(=O)N(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)N)NC(=O)CN,PZEUTLIKVUEDLB-UHFFFAOYSA-N,5,-1.3,2,NA,NA,3,NA,3,NA,NA,161,NA,NA,241,NA,241,NA,NA,3,8
133082079,Peptide PACAP,4435,C199H322N60O53S,InChI=1S/C199H322N60O53S/c1-18-107(12)160(255-154(273)97-224-169(285)144(92-155(274)275)248-190(306)146(98-260)252-166(282)122(207)90-117-94-218-101-225-117)195(311)250-142(85-112-39-20-19-21-40-112)188(304)259-161(111(16)263)196(312)251-145(93-156(276)277)187(303)254-148(100-262)191(307)246-141(89-116-57-65-121(267)66-58-116)185(301)253-147(99-261)189(305)237-131(49-37-80-220-198(214)215)177(293)244-139(87-114-53-61-119(265)62-54-114)183(299)236-130(48-36-79-219-197(212)213)174(290)232-125(43-24-31-74-202),CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O,SIOKKMOWMDCVKB-RGBLINGASA-N,2,-16.2,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
133107911,Chembl4244382,434.5,C27H22N4O2,"InChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2",C1COCCN1C2=CC=C(C=C2)N3C=NC4=C(C3=O)C=C(C=C4)C5=CC=NC6=CC=CC=C56,MTDJGYWCNQTZLJ-UHFFFAOYSA-N,6,4.1,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,142,NA,NA,NA,NA,1,2
133109022,"Methyl (4aR,6aS,6bR,8aS,12aR,14bR)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate",505.7,C32H43NO4,"InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24?,29-,30+,31+,32-/m1/s1",C[C@]12CC[C@@]3(CCC(C[C@@H]3C1C(=O)C=C4[C@@]2(CC[C@H]5[C@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,WPTTVJLTNAWYAO-OYWPANLISA-N,7,6.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
133109195,"[(4E,8R,10Z,12R,13S,14R,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,16-9+,18-13-/t15-,17-,22-,23-,24+,26?/m1/s1",C[C@H]1C[C@H]([C@H]([C@@H](/C=C(\\C([C@@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)/C)C)O)OC,QTQAWLPCGQOSGP-NBRMVVHPSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
133109990,"2,7-Diamino-4,6-dimethyl-3-oxo-9-N-[(3R,6S,7R,10R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide",1270.4,C62H87N13O16,"InChI=1S/C62H87N13O16/c1-26(2)42-59(85)74-21-17-19-36(74)57(83)70(13)24-38(76)72(15)48(28(5)6)61(87)89-32(11)44(55(81)66-42)68-53(79)34-23-35(63)30(9)51-46(34)65-47-40(41(64)50(78)31(10)52(47)91-51)54(80)69-45-33(12)90-62(88)49(29(7)8)73(16)39(77)25-71(14)58(84)37-20-18-22-75(37)60(86)43(27(3)4)67-56(45)82/h23,26-29,32-33,36-37,42-45,48-49H,17-22,24-25,63-64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t32-,33-,36+,37+,42-,43-,44+,45+,48-,49+/m1/s1",C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=CC(=C(C4=C3N=C5C(=C(C(=O)C(=C5O4)C)N)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N,YXHLJMWYDTXDHS-IYYIOUBUSA-N,5,3.1,NA,NA,NA,2,NA,2,NA,NA,NA,NA,NA,132,NA,132,NA,NA,2,4
133124921,"(1R,15R,16S,17S,18R,19E,21Z,25E,27E,29E,31E)-33-[(2R,3R,4R,5R,6S)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11-,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31?,32?,33?,34?,35?,36?,37?,38?,40?,41-,42+,43+,44-,46+,47+/m1/s1",C[C@@H]1/C=C/C=C\\CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@@H]([C@H]([C@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O,VQOXZBDYSJBXMA-CXNMXRRLSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
133126366,"2-[3,5-Dihydroxy-2-[[(1R,2R,4R,5S,8S,9S,10R,13R,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21?,22?,23-,24?,25-,26+,27+,28?,29?,30?,31?,32?,33?,34?,35?,37+,38+,39-,40+,41-,42+/m0/s1",CC1C(C(C(C(O1)O[C@@H]2CC[C@@]3([C@@H]([C@@]2(C)CO)CC[C@]4(C3C=C[C@]56[C@@]4(C[C@H]([C@]7([C@@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O,KYWSCMDFVARMPN-VNHWVQAVSA-N,5,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
133126370,"2-[3,5-Dihydroxy-2-[[(1R,2R,4R,5S,8S,9S,10R,13R,14S,17R,18S)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21?,22?,23-,24-,25-,26+,27+,28?,29?,30?,31?,32?,33?,34?,35?,37+,38+,39-,40+,41-,42+/m0/s1",CC1C(C(C(C(O1)O[C@@H]2CC[C@@]3([C@@H]([C@@]2(C)CO)CC[C@]4([C@H]3C=C[C@]56[C@@]4(C[C@H]([C@]7([C@@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)CO)O)O)O)O,KYWSCMDFVARMPN-AJLCPVJSSA-N,4,2.5,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
133126497,Asialogm2,1093.4,C56H104N2O18,"InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m1/s1",CCCCCCCCCCCCCCCCCC(=O)N[C@H](COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O)O)O)[C@H](/C=C/CCCCCCCCCCCCC)O,FOCMISOLVPZNSV-CANPYCKCSA-N,3,8.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
133126830,"Methyl (1S,10R,11S,12S)-11-acetyloxy-12-ethyl-4-[(13R,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",811,C46H58N4O9,"InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37?,38?,39-,42+,43-,44-,45+,46+/m0/s1",CC[C@]1(C[C@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@@]78CCN9C7[C@](C=CC9)([C@@H]([C@](C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,JXLYSJRDGCGARV-PFZUDZJTSA-N,10,3.7,13,3,NA,5,NA,14,1,NA,565,130,NA,217,NA,608,43,NA,5,36
133126865,"(1R,3R,11S,14R)-14-(Hydroxymethyl)-3-[3-[[(1R,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione",710.9,C31H30N6O6S4,"InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m0/s1",CN1C(=O)[C@@]2(N(C(=O)[C@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@@]56C[C@@]78C(=O)N([C@@](C(=O)N7[C@@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO,ZRZWBWPDBOVIGQ-KHMLTABWSA-N,4,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
133188445,Methyl cytosine phosphate,217.08,C5H4N3O5P,"InChI=1S/C5H4N3O5P/c1-6-3-2-4-7-5(9)8(3)13-14(10,11-2)12-4/h6H,1H3",CNC1=C2C3=NC(=O)N1OP(=O)(O2)O3,WIYWTBWWACOSNL-UHFFFAOYSA-N,1,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
133188460,"15alpha,17beta-Dihydroxy-6beta,7beta-epoxyandrost-1,4-diene-3-one",316.4,C19H24O4,"InChI=1S/C19H24O4/c1-18-5-3-9(20)7-11(18)16-17(23-16)14-10(18)4-6-19(2)13(22)8-12(21)15(14)19/h3,5,7,10,12-17,21-22H,4,6,8H2,1-2H3/t10-,12-,13-,14+,15-,16-,17+,18+,19+/m0/s1",C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H](C[C@@H]2O)O)[C@@H]4[C@@H](O4)C5=CC(=O)C=C[C@]35C,VIMMGKACBCCEIM-FUSWCRHJSA-N,1,1.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
133268473,"[(2S,3R,4S,6S)-6-[(2S,4S,5R,6S)-2-[(2R,3S,4R)-4-[(2S,3R,6E,9S,10S,12R,13S,14E,16Z)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15?,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32?,33-,34-,35+,37-,38+,39-,40+,41-,42-,43-,46-/m0/s1",CCC1[C@H]([C@H](C/C(=C/C=C[C@H]([C@@H](OC(=O)/C(=C/C(=C/[C@@H]([C@H]1O)C)/C)/OC)[C@H](C)[C@@H]([C@@H](C)[C@@]2(C[C@@H]([C@H]([C@@H](O2)/C=C/C)C)O[C@@H]3C[C@@H]([C@H]([C@@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-WRQJPNDLSA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
133268486,"(1R,9S,12S,15R,16E,18R,21R,23S,26Z,28E,30S,32S,35R)-12-[(2R)-1-[(1S,3R,4R)-4-Dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13-,18-14?,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49?,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C\\C=C[C@H](C[C@H](C(=O)C([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-GAFNQWMWSA-N,6,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
133268488,"(1S,4R,5'R,6S,6'R,8S,10E,12R,13R,14E,16E,20S,21Z,24R)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m1/s1",C[C@@H]1CC[C@@]2(C[C@H]3C[C@@H](O2)C/C=C(/[C@@H]([C@@H](/C=C/C=C/4\\CO[C@@H]\\5[C@]4([C@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@@H]6C[C@H]([C@@H]([C@H](O6)C)O)OC)\\C)O[C@H]1C7CCCCC7,AFJYYKSVHJGXSN-SDNZAEJFSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
133538837,"[(4E,8S,10Z,12S,13R,14S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10+,20-15-/t17-,19+,24+,25+,27-,29?/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(\\C([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)/C)C)O)OC,AYUNIORJHRXIBJ-JGEVRZOTSA-N,4,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
133542985,"(E,6S)-2-Methyl-6-[(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid",468.7,C30H44O4,"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10+/t18-,20-,23?,28-,29-,30+/m0/s1",C[C@@H](CC/C=C(\\C)/C(=O)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)CC4[C@]3(CCC(=O)C4(C)C)C)C)C,ZTKZZRIVAYGFSF-NTCGTWDTSA-N,3,6.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
133542999,"[(1R,3S,6R,8S,11R,15S,16S)-7,7,11,16-Tetramethyl-15-[(2S)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate",616.9,C41H60O4,"InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-14-16-34-38(30,7)22-23-41-25-40(41)21-19-35(37(5,6)33(40)18-20-39(34,41)8)45-36(43)17-13-29-12-15-31(42)32(24-29)44-9/h12-13,15,17,24,26,28,30,33-35,42H,3,10-11,14,16,18-23,25H2,1-2,4-9H3/b17-13+/t28-,30-,33+,34?,35+,38-,39+,40-,41+/m0/s1",C[C@@H](CCC(=C)C(C)C)[C@@H]1CCC2[C@]1(CC[C@@]34[C@@]2(CC[C@H]5[C@@]3(C4)CC[C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,ZIWPYEIAPMTNTE-GIJZEDNYSA-N,6,12.6,2,NA,NA,NA,NA,1,NA,NA,151,NA,NA,NA,NA,76,NA,NA,2,3
133554285,"(1R,4As,5R)-5-[(3R)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",336.5,C20H32O4,"InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16?,19+,20-/m1/s1",C[C@H](CC[C@@H]1C(=C)CCC2[C@]1(CCC[C@@]2(C)C(=O)O)C)CC(=O)O,HPQKNJHVWUWAOR-XCFCUDCHSA-N,3,4.7,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
133554286,"2,6-Dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one",450.4,C21H22O11,"InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m0/s1",C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C=C(C=C3O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O,KJIWCKSQHHNTTL-QZYWKIOKSA-N,1,-0.2,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
133554352,12-Methoxycarnosic acid,346.5,C21H30O4,"InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15?,21-/m0/s1",CC(C)C1=C(C(=C2C(=C1)CCC3[C@]2(CCCC3(C)C)C(=O)O)O)OC,QQNSARJGBPMQDI-FXMQYSIJSA-N,3,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
133556241,"(1S,2S,5R,8S,14S,15S,16R)-16-Hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid",486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18?,19?,20?,21?,22+,23-,27+,28+,29-,30-/m1/s1",CC(=C)[C@H]1CC[C@@]2(C1C3CCC4[C@@]([C@]3(CC2)C)(CCC5[C@]4([C@@H]([C@H](C5(C)C)O)C(=O)O)C)C)C(=O)O,WLCHQSHZHFLMJH-QEZPQRNZSA-N,3,7.6,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
133556245,"(3R,5S,10S,13S,14R,17R)-3-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde",548.7,C30H44O9,"InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20-,21?,22?,24-,25-,26+,27-,28+,29+,30-/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2CC[C@@]3([C@H](C2)CCC4C3CC[C@@]5([C@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O,PMTSPAGBAFCORP-HEDGNTSISA-N,4,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
133556427,CID 133556427,426.6,C27H38O4,"InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m0/s1",CC1=CC(=CC2=C1O[C@@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/C(=O)O)O,QOFWRHWADNWKSU-XRBHEKJPSA-N,4,7.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
133561683,"[3,4,5-Trihydroxy-6-[4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate",682.6,C31H38O17,"InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)46-28-24(37)20(12-32)47-31(28,14-33)48-30-26(39)25(38)23(36)21(45-30)13-44-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O,BBUQNXDJRVCZTI-RUDMXATFSA-N,3,-0.5,2,1,NA,NA,NA,NA,NA,NA,169,85,NA,NA,NA,NA,NA,NA,2,3
133561684,"[5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate",828.8,C37H48O21,"InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5-",CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OC(=O)/C=C\\C5=CC(=C(C=C5)O)O)O)O)O,KZLDMAIXPXOZCX-YVMONPNESA-N,1,-1.5,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
133561768,"(1R,4As,5R,8aS)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",362.5,C21H30O5,"InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17?,20+,21-/m1/s1",C[C@@]12CCC[C@@]([C@H]1CCC(=C)[C@H]2CCC3=CC(OC3=O)OC)(C)C(=O)O,OREKSZUASHFFQA-ISPGQXNFSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
133561904,"4-[(7S)-5-Methoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-7-yl]benzene-1,3-diol",354.4,C21H22O5,"InChI=1S/C21H22O5/c1-21(2)7-6-15-19(26-21)10-18-16(20(15)24-3)8-12(11-25-18)14-5-4-13(22)9-17(14)23/h4-7,9-10,12,22-23H,8,11H2,1-3H3/t12-/m1/s1",CC1(C=CC2=C(O1)C=C3C(=C2OC)C[C@H](CO3)C4=C(C=C(C=C4)O)O)C,FLKVRTIAGSMQLN-GFCCVEGCSA-N,3,3.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
133561988,"(2R,3S,4R,4As,6aS,6bR,8S,8aS,12aR,14aS,14bS)-8a-[(2R,3S,4R,5R)-3-[(2R,3S,4R,5S,6R)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4-(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",1239.3,C57H90O29,"InChI=1S/C57H90O29/c1-22-39(82-44-38(71)40(27(63)18-77-44)83-48-42(72)55(76,19-59)21-79-48)35(68)37(70)45(80-22)84-41-32(65)26(62)17-78-47(41)86-50(75)56-12-11-51(2,3)13-24(56)23-7-8-29-52(4)14-25(61)43(85-46-36(69)34(67)33(66)28(16-58)81-46)57(20-60,49(73)74)30(52)9-10-53(29,5)54(23,6)15-31(56)64/h7,22,24-48,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@@H](CO[C@@H]2OC(=O)[C@@]34CCC(C[C@@H]3C5=CC[C@@H]6[C@@]([C@]5(C[C@@H]4O)C)(CC[C@H]7[C@]6(C[C@H]([C@H]([C@@]7(CO)C(=O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O[C@@H]1[C@H]([C@@](CO1)(CO)O)O)O,MMBAMPXMNQQFQO-SSQSHIIZSA-N,2,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
133562196,Coumaroyl(3-OMe)(-3)L-Fruf(b2-1a)L-Glc,518.5,C22H30O14,"InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m0/s1",COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@]2(CO)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CO)O)O,ZPEADZHVGOCGKH-CPVMDULSSA-N,3,-2,2,NA,NA,NA,NA,1,NA,NA,175,NA,NA,NA,NA,88,NA,NA,2,3
133562448,"2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",580.5,C26H28O15,"InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m0/s1",C1[C@@H]([C@H]([C@@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O,XBGYTZHKGMCEGE-NHGPUXLDSA-N,3,-2.5,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
133562570,"1-O-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 16-O-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate",977,C44H64O24,"InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44?/m0/s1",C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)OC1[C@H]([C@@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)/C=C/C=C(\\C)/C(=O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O)O,SEBIKDIMAPSUBY-AWBRESQISA-N,10,-2.5,42,6,1,19,NA,43,4,NA,2477,354,59,1121,NA,2536,236,NA,6,115
133562630,"[(2S,4S,5R,6S)-2-Hydroxy-2-[(2R,3S,4R)-3-hydroxy-4-[(2S,3R,6Z,9R,10R,11S,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate",816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12?,18-17+,24-13-,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/m1/s1",C[C@@H]1C/C(=C\\C=C[C@H]([C@@H](OC(=O)/C(=C/C(=C/[C@@H]([C@@H]1O)C)/C)/OC)[C@H](C)[C@@H]([C@@H](C)[C@@]2(C[C@@H]([C@H]([C@@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-RTISGKQUSA-N,3,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
133562644,"(1S,4S,13S,16S,19S,22S,25S,28R,31S,37S,40S,41S,44R,47S,50S,53S,56R,65S,70S)-44-Amino-37-(2-amino-2-oxoethyl)-50-(3-amino-3-oxopropyl)-4,16,22-tribenzyl-47-(3-carbamimidamidopropyl)-31-[(S)-carboxy(hydroxy)methyl]-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-25-propan-2-yl-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid",2041.3,C89H125N25O25S3,InChI=1S/C89H125N25O25S3/c1-43(2)66-84(133)109-59-41-140-40-58-79(128)108-60-42-142-45(4)68(86(135)105-55(75(124)110-66)34-48-22-12-7-13-23-48)111-76(125)54(33-47-20-10-6-11-21-47)104-82(131)61-26-17-31-114(61)65(118)38-98-72(121)53(32-46-18-8-5-9-19-46)103-78(127)57(106-80(60)129)36-95-29-15-14-24-52(87(136)137)102-85(134)67(112-77(126)56(35-63(92)116)99-64(117)37-97-83(132)69(113-81(59)130)70(119)88(138)139)44(3)141-39-49(90)71(120)100-50(25-16-30-96-89(93)94)73(122)101-51(74(123)107-58)27-28-62(91)115/h5,C[C@H]1[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSC[C@@H]4C(=O)N[C@@H](CS1)C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@@H]([C@@H](SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)N)CCCNC(=N)N)N)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC3=O)[C@@H](C(=O)O)O)CC(=O)N)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N2)CC6=CC=CC=C6)CC7=CC=CC=C7)C(C)C)CC8=CC=CC=C8,QJDWKBINWOWJNZ-XNGLKPBDSA-N,3,-9.4,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
133562683,"(2R)-2-[2-[(5R,6R,7S,9R,11R,16R,18S,19S)-19-Amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid",721.8,C34H59NO15,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20-,21+,22-,23-,24-,25-,26+,27+,32-/m1/s1",CCCC[C@@H](C)[C@H]([C@H](C[C@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O,UVBUBMSSQKOIBE-WLSQKSOISA-N,10,-0.5,3,1,NA,1,NA,11,NA,NA,170,57,NA,57,NA,623,NA,NA,4,16
133562720,"(2R)-6-[[[(4R,4Ar,5aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid",602.6,C29H38N4O10,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m1/s1",C[C@]1([C@@H]2C[C@@H]3[C@H](C(=O)C(=C([C@@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@H](C(=O)O)N)N(C)C)O,PZTCVADFMACKLU-LZOIKTGRSA-N,6,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
133562729,"(2R,3R)-2-[(2R,4S,5S,6S)-4-[(2R,4S,5R,6S)-4-[(2R,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1R,3R,4S)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2R,4S,5S,6S)-4-[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one",1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m0/s1",C[C@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@H]([C@@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@@H]([C@H](C5)[C@H](C(=O)[C@@H]([C@H](C)O)O)OC)O[C@@H]6C[C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7C[C@@H]([C@@H]([C@@H](O7)C)O)O[C@@H]8C[C@@]([C@H]([C@@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-HJFXFBEBSA-N,3,0.6,3,NA,4,6,NA,9,NA,NA,196,NA,262,393,NA,589,NA,NA,4,22
133562734,"(2R,3S,4R)-4-[(2R,5S,7R,8S,9R)-2-[(2S,5R)-5-Ethyl-5-[(2S,3R,5S)-5-[(2R,3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m1/s1",CC[C@@]1(CC[C@H](O1)[C@]2(CC[C@]3(O2)C[C@H]([C@@H]([C@@H](O3)[C@H](C)[C@@H]([C@@H](C)C(=O)O)OC)C)O)C)[C@@H]4[C@@H](C[C@H](O4)[C@H]5[C@@H](C[C@@H]([C@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-JDGPCUDISA-N,11,4.2,19,NA,1,2,NA,9,1,NA,985,NA,52,104,NA,467,52,NA,5,32
133562741,"Methyl (1R,10S,12S,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-4,6-dimethyloxan-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate",787.8,C39H49NO16,"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24?,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1",C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@](C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)O[C@H]7[C@H]([C@@H]([C@H]([C@@]6(O7)C)O)N(C)C)O)O)C(=O)OC)(C)O)OC)(C)OC)OC,KGTDRFCXGRULNK-OEFDYAOISA-N,4,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
133562783,"[(4E,8R,10Z,12R,13S,14R,16R)-20,22-Dihydroxy-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate",576.7,C30H44N2O9,"InChI=1S/C30H44N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9?,16-10+,18-12-/t17-,19-,23-,24-,26?,27+,28?/m1/s1",C[C@@H]1C[C@H]([C@H]([C@@H](/C=C(\\C([C@@H](C=C/C=C(/C(=O)NC2=CC(=CC(=C2O)C1OC)O)\\C)OC)OC(=O)N)/C)C)OC)OC,QANBQEQVJJKJTJ-XOTQVZDWSA-N,1,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
133562784,"[(3R,4R,5S,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-Dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",767,C41H66O13,"InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32-,33-,36+,37-,38+,41+/m0/s1",C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C,RFCWHQNNCOJYTR-AIJFVLNUSA-N,5,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
133563420,"(2R)-2-[(2R,3S,6R)-6-[[(2S,4R,5S,6R,7R,9R)-2-[(2S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid",725,C40H68O11,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,37-,38-,39-,40-/m0/s1",C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@]3(O2)[C@@H](C[C@@](O3)(C)[C@@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC,DANUORFCFTYTSZ-ZBOMEUDUSA-N,5,5.5,8,NA,NA,8,NA,10,1,NA,471,NA,NA,471,NA,589,59,NA,4,27
133564578,"5-Hydroxy-2-(4-hydroxyphenyl)-7-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",432.4,C21H20O10,"InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21?/m0/s1",C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O,KMOUJOKENFFTPU-IQXUUKFXSA-N,3,-0.1,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
133564718,"2-[(5R,8S,12R,13R,21S)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14?,22?,24-,30-,31+,33+,34?,41-/m1/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2[C@H]3[C@@H](C([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@H](C(=O)O6)O)C(C(=O)O3)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-NTRJYYOHSA-N,3,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
133568304,"(2R,4Ar,6aR,6bS,10R,12aR,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid",470.7,C30H46O4,"InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22-,23?,26+,27-,28-,29+,30+/m1/s1",C[C@@]12CC[C@@](C[C@@H]1C3=CC(=O)C4[C@@]5(CC[C@H](C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O,MPDGHEJMBKOTSU-XXLWQPJBSA-N,6,6.4,7,1,NA,3,NA,4,NA,NA,411,59,NA,176,NA,235,NA,NA,4,15
133611792,"(2R,5R)-2-[[(1R,2R,4R,5R,6S,10R)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7-,8+,9-,10?,11?,12+,13+,14+,15-/m0/s1",C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4C(C([C@H](C(O4)CO)O)O)O,LHDWRKICQLTVDL-LJEQPCFDSA-N,4,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
133611795,"(1R,6S)-6-Hydroxy-5-methylidene-1-[(1R,2R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione",302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10-,11+,12-/m1/s1",C[C@@](CO)([C@H]([C@]12C(=O)N[C@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-KPQFEUGASA-N,4,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
133611887,"[(3E,8S,9R,10S,13R,14R,17S)-13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate",369.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m1/s1",CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@@H]34,KIQQMECNKUGGKA-VGTSXJLQSA-N,10,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
133611960,"(2R,5R)-2-(Hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol",281.27,C11H15N5O4,"InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7?,8?,11-/m1/s1",CN1C=NC2=C(C1=N)N=CN2[C@H]3C(C([C@H](O3)CO)O)O,GFYLSDSUCHVORB-VTFQDDHLSA-N,3,-1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
133611967,"(1S,3Z,7R,11E,13R,15R)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7-/t11-,12+,13-,14+,15?/m1/s1",C[C@@H]1CCC/C=C/[C@H]2C[C@H](C[C@@H]2C(/C=C\\C(=O)O1)O)O,KQNZDYYTLMIZCT-YYQPFMIMSA-N,5,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
133612130,"(2R)-2-Amino-3-[[(2S)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid",792.1,C42H82NO10P,"InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m0/s1",CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC,TZCPCKNHXULUIY-ZESVVUHVSA-N,6,12.1,160,35,6,57,NA,167,8,2,6774,1482,254,2413,NA,7070,339,85,7,435
133612150,"(1S,2S,5R,8R,9R,10R,11R,15R,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13-,15+,16-,18-,19+,20+/m1/s1",CC1(CC[C@H]([C@]23[C@@H]1[C@H]([C@@]([C@]45[C@H]2CC[C@@H]([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-JWFMKIOLSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
133612151,"(2R,3R,4R,5S)-3,4,5-Trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid",448.4,C21H20O11,"InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21?/m1/s1",C1C(OC2=CC(=CC(=C2C1=O)O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O,BDCRTIDKZGEVEN-IDPBCYSYSA-N,1,0.8,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
133612164,"[(2S,3R,4S,7R,8R,11R,13S,16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3S)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18-,19+,20+,21-,23+,26-,27+,29+/m1/s1",CC/C(=C\\C(=O)C[C@@H](C)C[C@H](C)CC[C@H]([C@@H](C)C(=O)C[C@@H]([C@@H](C)[C@H](C)OC(=O)C[C@@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C,VAIBGAONSFVVKI-QMNYYTFNSA-N,4,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
133612270,"(1R,4Ar,5S,7R)-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11?,12+,13+,14+,15-/m0/s1",C[C@]1(C[C@@H]([C@@]2(C1[C@H](OC=C2)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-PDTKEKFYSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
133612283,"2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one",450.4,C21H22O11,"InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14?,16-,18-,19+,20-,21?/m0/s1",C1C(OC2=CC(=CC(=C2C1=O)O)OC3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O,RAFHNDRXYHOLSH-LVGRFBRNSA-N,2,0.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
133612499,"(2S,5S)-2-[(2S,5R)-2-[(3R,6R)-4,5-Dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,6S,7S,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20?,21-,22-,23-,24+,25-,26-,27+,28-,29?,30?,31?,32?,33?,34+,35+,36?,37?,38?,39?,40?,41-,42?,43?,44-,45+,46-,47-,48-,49-,50-/m0/s1",C[C@H]1C2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6C(C([C@H](C(O6)CO)O[C@H]7C(C([C@@H](C(O7)CO)O)O[C@H]8C(C([C@@H](CO8)O)O)O)O[C@H]9C(C([C@@H](C(O9)CO)O)O)O)O)O)C)C)O[C@@]11CCC(CN1)C,REJLGAUYTKNVJM-MERLFABPSA-N,9,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
133612504,"(5S,8R,9R,10R,11R,14S)-17-[(2S,4R)-4-[(2S)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m0/s1",C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)C2=C3C[C@H]([C@@H]4[C@@]5(CCC(=O)C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-LAZJSDPRSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
133613122,"Methyl (Z)-2-[(2R,3S,12bR)-3-ethenyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13-14,17,20,23H,1,9-12H2,2-3H3/b18-13-/t14-,17-,20-/m1/s1",CO/C=C(/[C@@H]1C[C@@H]2C3=C(CCN2C[C@H]1C=C)C4=CC=CC=C4N3)\\C(=O)OC,TZUGIFAYWNNSAO-BLPXXTKWSA-N,3,3.2,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
133635911,"[(1R,3R,5Z,7S,8Z,11R,12R,13E,15R,17S,21S,23S,25R)-25-Acetyloxy-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4E)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m0/s1",CCC/C=C/C=C/C(=O)O[C@@H]1/C(=C/C(=O)OC)/C[C@@H]2C[C@H](OC(=O)C[C@H](C[C@H]3C[C@H](C([C@](O3)(C[C@H]4C/C(=C/C(=O)OC)/C[C@H](O4)/C=C\\C([C@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@H](C)O,MJQUEDHRCUIRLF-IBMAKELESA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
133637885,"(8R,11S,13R,14R,17R)-11-[4-[(E)-Hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",449.6,C28H35NO4,"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m1/s1",C[C@@]12C[C@H](C3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@]2(COC)OC)C5=CC=C(C=C5)/C=N/O,GJMNAFGEUJBOCE-RRMBEZSWSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
133639590,"[[(2S,3R,4S,5S)-5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate",767.5,C21H36N7O16P3S,"InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16-,20-/m0/s1",CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O,RGJOEKWQDUBAIZ-RXPJKXIYSA-N,7,-5.8,8,2,5,10,NA,59,7,NA,440,110,275,550,NA,3247,385,NA,6,91
133640189,Decanoyl-Trp-Asn-Asp-DL-xiThr(1)-Gly-Orn-Asp-D-Ala-Asp-Gly-D-Ser-Glu(3R-Me)-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NC3C(OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-AVSAZHKKSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
133640194,"(3As,6E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one",232.32,C15H20O2,"InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9?/t13-,14+/m0/s1",C/C/1=C\\CCC(=C[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)C,HRYLQFBHBWLLLL-BOHUOVHSSA-N,5,2.1,1,NA,NA,2,NA,5,NA,NA,67,NA,NA,134,NA,335,NA,NA,3,8
133640201,"Brefeldin A, natural",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4?,8-7+/t11-,12+,13-,14+,15+/m0/s1",C[C@H]1CCCC=C[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O,KQNZDYYTLMIZCT-JBQJALHGSA-N,6,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
133655849,"(1S,2S)-2-[(2R,4Z,6E,8S,9R,13R,15R,16R)-7-Cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid",489.6,C28H43NO6,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5-,21-8+/t17-,18?,19-,20-,22+,23+,24-,25-,27+/m1/s1",C[C@H]1C[C@H]([C@@H](CC(=O)O[C@H](C/C=C\\C=C(\\[C@H]([C@@H](CC(C1)C)C)O)/C#N)[C@H]2CCC[C@@H]2C(=O)O)O)C,OJCKRNPLOZHAOU-MJQQLCDASA-N,4,5.6,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
133659920,"(1R,9S,12S,13R,14S,17R,18E,21S,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36?,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](CC([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-YFMQXNBHSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
133688403,"(7S,8S,9R,13R,14R,17R)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol",606.8,C32H47F5O3S,"InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m0/s1",C[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@H]2O)[C@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,VWUXBMIQPBEWFH-YPQLGOOZSA-N,5,9.2,22,2,NA,8,NA,31,1,NA,1190,108,NA,433,NA,1677,54,NA,5,64
133688938,"[(4E,8R,10Z,12R,13S,14R,16S)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10+,20-15-/t17-,19+,24+,25+,27-,29?/m0/s1",C[C@@H]1C[C@H]([C@H]([C@@H](/C=C(\\C([C@@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)/C)C)O)OC,AYUNIORJHRXIBJ-MKJFUHJFSA-N,4,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
133698931,H-Pyr-Leu-Tyr-Glu-DL-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH,1672.9,C78H121N21O20,"InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)C(CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5,PCJGZPGTCUMMOT-RKIQZOPMSA-N,3,-3.7,40,11,15,74,1,34,14,1,2017,555,756,3731,50,1714,706,50,8,190
134129698,"(1R,12S,13R,14S,17S,18E,21R,24R,25S,27R)-12-[(E)-1-[(1R,3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27-,28-,29+,30+,31+,32?,33+,35-,36?,37+,38-,39-,43-/m1/s1",CC[C@H]1/C=C(/C[C@H](CC([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCCC3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-BJMBAXCKSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
134159056,Hydroxypropyl methylcellulose,722.7,C29H54O20,"InChI=1S/C29H54O20/c1-11(31)41-10-16-18(35)23(39-6)19(36)27(46-16)49-22-17(9-38-5)47-28(20(37)24(22)42-12(2)32)48-21-15(8-30)45-29(44-14(4)34)26(40-7)25(21)43-13(3)33/h11-37H,8-10H2,1-7H3/t11?,12?,13?,14?,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27+,28+,29-/m1/s1",CC(O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(C)O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(C)O)OC)OC(C)O)CO)COC)O)OC)O,VKXHPENDMSFNDF-LFNJRTATSA-N,8,-4.3,7,NA,NA,12,1,5,4,NA,380,NA,NA,652,54,272,217,NA,5,29
134159494,"(3s)-9,10-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydro-1h-benzo[g]isochromene-3-carboxylic acid",318.28,C16H14O7,"InChI=1S/C16H14O7/c1-16(15(20)21)6-8-3-7-4-9(22-2)5-10(17)11(7)13(18)12(8)14(19)23-16/h3-5,17-18H,6H2,1-2H3,(H,20,21)/t16-/m0/s1",C[C@]1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O)OC)C(=O)O,ULTBASFXXZBKJE-INIZCTEOSA-N,1,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134159548,(e)-Nicotinaldehyde O-cinnamyloxime,238.28,C15H14N2O,"InChI=1S/C15H14N2O/c1-2-6-14(7-3-1)9-5-11-18-17-13-15-8-4-10-16-12-15/h1-10,12-13H,11H2/b9-5?,17-13+",C1=CC=C(C=C1)C=CCO/N=C/C2=CN=CC=C2,QQYFIEOJCMVPHS-OXRNOKRPSA-N,1,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
134159658,"3-(Pyridin-3-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d]isoxazole",202.25,C12H14N2O,"InChI=1S/C12H14N2O/c1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9/h3-4,7-8,10-11H,1-2,5-6H2",C1CCC2C(C1)C(=NO2)C3=CN=CC=C3,OPOGZQXFSJQQJD-UHFFFAOYSA-N,1,2.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
134159718,Fluorescein-maleimide,529.5,C27H19N3O7S,"InChI=1S/C27H19N3O7S/c31-15-2-5-19-21(12-15)36-22-13-16(32)3-6-20(22)27(19)18-4-1-14(11-17(18)25(35)37-27)29-26(38)28-9-10-30-23(33)7-8-24(30)34/h1-8,11-13,31-32H,9-10H2,(H2,28,29,38)",C1=CC2=C(C=C1NC(=S)NCCN3C(=O)C=CC3=O)C(=O)OC24C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O,WMHCVBWDCIFFOB-UHFFFAOYSA-N,4,2.3,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
134160274,d(GGTTGGTGTGGTTGG),4806,C150H188N57O97P15,"InChI=1S/C150H188N57O97P15/c1-52-22-193(145(224)187-121(52)209)88-9-60(77(278-88)32-265-314(249,250)299-66-15-96(201-45-162-105-114(201)171-138(153)180-129(105)217)283-81(66)36-262-306(233,234)291-58-7-94(275-73(58)28-208)199-43-160-103-112(199)169-136(151)178-127(103)215)292-308(237,238)264-31-76-63(12-91(277-76)196-25-55(4)124(212)190-148(196)227)295-311(243,244)271-39-84-71(20-101(286-84)206-50-167-110-119(206)176-143(158)185-134(110)222)303-318(257,258)274-42-87-70(19-100(289-87)205-49-166-109-118(205)1",CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=,LADFAOKPINUFBB-TWPNXFTKSA-N,4,-32.3,1,1,NA,NA,NA,NA,NA,1,85,85,NA,NA,NA,NA,NA,85,3,3
134191471,Valiglurax,329.28,C16H10F3N5,"InChI=1S/C16H10F3N5/c17-16(18,19)13-11-4-3-10(8-9(11)5-7-20-13)22-15-12-2-1-6-21-14(12)23-24-15/h1-8H,(H2,21,22,23,24)",C1=CC2=C(NN=C2N=C1)NC3=CC4=C(C=C3)C(=NC=C4)C(F)(F)F,RUEXKBWCUUFJMY-UHFFFAOYSA-N,4,3.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
134611882,"N-[3-[2-Amino-5-((18F)fluoranylmethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide",434.5,C19H19F2N5O3S,"InChI=1S/C19H19F2N5O3S/c1-28-16-7-23-14(6-24-16)17(27)25-10-2-3-13(21)11(4-10)19-9-29-15(5-20)12(19)8-30-18(22)26-19/h2-4,6-7,12,15H,5,8-9H2,1H3,(H2,22,26)(H,25,27)/i20-1",COC1=NC=C(N=C1)C(=O)NC2=CC(=C(C=C2)F)C34COC(C3CSC(=N4)N)C[18F],YZXTXNWZTAVDKH-LRFGSCOBSA-N,1,1,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
134612777,"(6Ar,9S,10aS)-9-(diethylsulfamoylamino)-4-ethyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline",404.6,C21H32N4O2S,"InChI=1S/C21H32N4O2S/c1-5-24-13-15-11-20-18(17-9-8-10-19(24)21(15)17)12-16(14-23(20)4)22-28(26,27)25(6-2)7-3/h8-10,13,16,18,20,22H,5-7,11-12,14H2,1-4H3/t16-,18-,20+/m0/s1",CCN1C=C2C[C@@H]3[C@@H](C[C@@H](CN3C)NS(=O)(=O)N(CC)CC)C4=C2C1=CC=C4,ARTRTLXKTHJPRW-XKGZKEIXSA-N,3,2.4,NA,NA,NA,4,NA,NA,3,NA,NA,NA,NA,359,NA,NA,269,NA,2,7
134613184,"(2S,4As,6aR,6aR,6bS,8aR,10S,12aS,14bS)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid",570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33+,34+/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-IBEOWVBCSA-N,6,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
134687046,"(1R,4S,5'S,6R,6'R,8R,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15?,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@H]([C@H](/C=C/C=C/4\\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)C)C,AZSNMRSAGSSBNP-HEBHSACISA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
134687197,"L-Lysine, S-((2R)-2,3-bis((1-oxohexadecyl)oxy)propyl)-L-cysteinylglycyl-L-asparaginyl-L-asparaginyl-L-alpha-aspartyl-L-alpha-glutamyl-L-seryl-L-asparaginyl-L-isoleucyl-L-seryl-L-phenylalanyl-L-lysyl-L-alpha-glutamyl-",2135.6,C99H167N19O30S,InChI=1S/C99H167N19O30S/c1-5-8-10-12-14-16-18-20-22-24-26-28-33-43-84(131)147-59-64(148-85(132)44-34-29-27-25-23-21-19-17-15-13-11-9-6-2)60-149-61-65(102)87(133)106-56-80(124)107-71(52-77(103)121)92(138)113-72(53-78(104)122)93(139)115-74(55-83(129)130)94(140)110-68(46-48-82(127)128)90(136)116-75(57-119)96(142)114-73(54-79(105)123)95(141)118-86(62(4)7-3)98(144)117-76(58-120)97(143)112-70(51-63-39-31-30-32-40-63)91(137)108-66(41-35-37-49-100)88(134)109-67(45-47-81(125)126)89(135)111-69(99(145)146)42-36-38-50-,CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC,DMWMUMWKGKGSNW-OPMCLZTFSA-N,4,-2.6,1,NA,NA,NA,NA,1,NA,NA,69,NA,NA,NA,NA,69,NA,NA,2,2
134687212,Preimplantation factor,1614.8,C67H115N21O23S,"InChI=1S/C67H115N21O23S/c1-7-34(4)52(86-55(99)37(17-12-23-74-67(72)73)78-62(106)51(33(2)3)85-54(98)36(70)20-26-112-6)63(107)80-39(16-9-11-22-69)65(109)87-24-13-18-45(87)60(104)75-30-48(92)77-43(31-89)58(102)76-35(5)53(97)81-40(27-47(71)91)56(100)79-38(15-8-10-21-68)64(108)88-25-14-19-46(88)61(105)84-44(32-90)59(103)82-41(28-49(93)94)57(101)83-42(66(110)111)29-50(95)96/h33-46,51-52,89-90H,7-32,68-70H2,1-6H3,(H2,71,91)(H,75,104)(H,76,102)(H,77,92)(H,78,106)(H,79,100)(H,80,107)(H,81,97)(H,82,103)(H,83,101)(H,8",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)N,GLXYOFXNKBTMQL-YKCHQESGSA-N,4,-15,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134687844,"(5Z,8Z,11Z,14Z)-((8S,9S,10R,13R,14S,17R)-10,13-Dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) icosa-5,8,11,14-tetraenoate",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/t38-,40?,41+,42-,43+,44+,46+,47+/m1/s1",CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C,IMXSFYNMSOULQS-NLWLYCRQSA-N,3,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
134687892,"(3S,8S,9S,10R,13R,14S,17R)-17-((R,Z)-5-Isopropylhept-5-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29+/m1/s1",C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)\\C(C)C,OSELKOCHBMDKEJ-SISSHIJISA-N,3,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
134687896,"(3S,5R,8R,9S,10R,13R,14S,17R)-3-((2S,3R,4S,5R,6R)-3,5-Dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-14-hydroxy-13-methyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde",548.7,C30H44O9,"InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18-,19+,20+,21+,22+,24-,25-,26+,27-,28+,29-,30+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]4[C@@H]3CC[C@@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O,PMTSPAGBAFCORP-JHYRWCSLSA-N,4,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
134687906,"2-[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-6-[(2R,3S,4R,5R,6S)-5-[(2R,4S,5R,6R)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26+,27+,28-,29+,30+,31-,32+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43+/m1/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@@H]2[C@H]([C@H]([C@H]([C@@H](O2)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C,ACTOXUHEUCPTEW-FCCRBRQASA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
134687950,"[(1R,2R,3S,6S,7R,9R,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18+,19+,20-,21+,22+,23+,24+,25+/m0/s1",C[C@H]1CC[C@@]2([C@]3(C[C@@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-UKFBLPGWSA-N,7,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
134688019,"[(1R,2S,6S,9S,10R,11S,12S,14S,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-methylbut-2-enoate",591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28-,29+,30+,31-,32-/m0/s1",CC=C(C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-GSVZWRIUSA-N,4,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,133,66,NA,3,4
134688048,"Methyl (1R,15S,17R,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",368.5,C22H28N2O3,"InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14+,20-,22-/m0/s1",CC[C@@H]1C[C@H]2C[C@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC,MMAYTCMMKJYIAM-WPCGYXSLSA-N,4,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
134688067,"[(1S,2R,3R,4S,5S,6S,8R,9R,10S,13R,16S,17R)-11-Ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate",449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15+,16+,17-,18+,19-,20+,21-,22-,23+,24+,25+/m0/s1",CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]2C[C@H]([C@@H]31)[C@@]5(C[C@@H]([C@@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-WUEGJSKSSA-N,2,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
134688093,"(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2R,2'R,4R,4As,6S,8aS)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33+,34+,35-,36-,37+,38-,39-,41-,42+,43+,44-/m1/s1",C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@H]3C(=C)[C@H]([C@H]4[C@@H](O3)CC[C@@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-LZXLXKFYSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
134688143,"(2-Hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium",631.9,C32H59N2O8S,"InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21-,22-,23?,24-,25+,26+,27-,28+,30+,31+,32+/m1/s1",C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,GUQQBLRVXOUDTN-CPRXJOAMSA-O,0,2,4,NA,NA,NA,NA,NA,NA,NA,359,NA,NA,NA,NA,NA,NA,NA,1,4
134688154,"(18E)-20-Methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid",394.5,C25H30O4,"InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6?,12-8?,13-9?,18-16?,19-17+,20-10?,21-11?,22-14?,23-15?",CC(=CC=CC=C(C)C=CC=C(C)/C=C/C(=O)OC)C=CC=C(C)C=CC(=O)O,RAFGELQLHMBRHD-BLOCSRKMSA-N,8,7.5,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,219,NA,NA,2,4
134688192,"(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-Trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",408.6,C24H40O5,"InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24+/m1/s1",C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,BHQCQFFYRZLCQQ-NRWHDOFWSA-N,0,3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,1,1
134688275,"(1S,2S,3R,5S,6S,7R,8S)-1,5,6,8,9,10,11,11-Octachloro-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-ene",423.7,C10H4Cl8O,"InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1-,2+,3+,6-,7+,8+,9+/m1/s1",[C@H]12[C@H]([C@@H]([C@]3([C@@H]1O3)Cl)Cl)[C@@]4(C(=C([C@@]2(C4(Cl)Cl)Cl)Cl)Cl)Cl,VWGNQYSIWFHEQU-BVALCNSASA-N,9,4.2,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,NA,NA,2,2
134688309,"(1R,2S,3S,5R,6S,7S)-1,3,4,5,7,8,9,10,10-Nonachlorotricyclo[5.2.1.02,6]dec-8-ene",444.2,C10H5Cl9,"InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2-,3-,4+,5?,8+,9-/m0/s1",[C@H]12[C@@H]([C@@H](C([C@@H]1Cl)Cl)Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,OCHOKXCPKDPNQU-QCMIPZLXSA-N,4,5.2,1,1,NA,NA,NA,NA,NA,NA,80,80,NA,NA,NA,NA,NA,NA,2,2
134688322,"(1S,2S,3R,4S,6S,7S)-1,3,4,7,8,9,10,10-Octachlorotricyclo[5.2.1.02,6]dec-8-ene",409.8,C10H6Cl8,"InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5-,8-,9-/m0/s1",C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,BIWJNBZANLAXMG-OXCZQTFPSA-N,6,4.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
134688330,"[(1R,2R,6S,7S,8S,10S,11S,12R,14S,16R,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E)-5-phenylpenta-2,4-dienoate",654.7,C38H38O10,"InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34-,35-,36-,37+,38-/m1/s1",C[C@@H]1[C@H]([C@@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8,DLEDLHFNQDHEOJ-KQJASHNKSA-N,6,3.8,2,NA,NA,NA,NA,NA,NA,NA,124,NA,NA,NA,NA,NA,NA,NA,1,2
134688382,"(1R,3As,3bS,5aR,7S,91R,101S,12aR)-3a,6,6,12a-tetramethyl-1-((R)-6-methylhept-5-en-2-yl)hexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-7-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23-,24+,25+,27-,28+,29+,30+/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]5[C@@]3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-RJLHEEBPSA-N,3,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
134688424,"(1S,3Ar,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-1-isopropyl-3a,5a,5b,8,8,11a-hexamethylicosahydro-1H-cyclopenta[a]chrysene",412.7,C30H52,"InChI=1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23-,24+,25+,27-,28-,29+,30+/m0/s1",CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C,NKMDIWKRKQFYPH-CMCGXILPSA-N,3,11.5,3,NA,NA,NA,NA,2,NA,NA,196,NA,NA,NA,NA,130,NA,NA,2,5
134688474,"(3R,8R,9S,10R,13S,14S,17S)-13-Methyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol",276.4,C18H28O2,"InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13+,14+,15-,16+,17+,18+/m1/s1",C[C@]12CC[C@@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@@H](CC[C@H]34)O,CMXKUJNZWYTFJN-MRMCGTTGSA-N,3,2.7,2,NA,NA,NA,NA,1,NA,NA,177,NA,NA,NA,NA,89,NA,NA,2,3
134688507,"(3S,3Ar,4R,4aS,8aR,9aS)-4-((E)-2-((2S,6R)-1,6-dimethylpiperidin-2-yl)vinyl)-3-methyldecahydronaphtho[2,3-c]furan-1(3H)-one",345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15+,16+,17+,18+,19-,20+,21-/m1/s1",C[C@@H]1CCC[C@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C,FMPNFDSPHNUFOS-KQSHNYAISA-N,2,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134688510,"(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)\\C)OC)OC(=O)N)\\C)C)O)OC,QTQAWLPCGQOSGP-WXLUQGRWSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
134688532,"(2S,3R,4S,4Ar,6aR,8aR,12aS,13S,14aR,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid",537.1,C30H45ClO6,"InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16-,18+,19+,20-,21+,23+,27-,28+,29+,30+/m1/s1",C[C@]12CC[C@@H]3[C@@]([C@H]1C[C@@H](C4=C2CC[C@]5([C@H]4CC(CC5)(C)C)C(=O)O)CCl)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C,CWHJIJJSDGEHNS-BGQUBSEGSA-N,4,5.1,2,NA,1,1,NA,5,NA,NA,166,NA,83,83,NA,416,NA,NA,4,9
134688545,"(1R,3S,6R,7S,10R)-3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11-,13-,18+,20-,22+,23-,25+/m1/s1",COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@]4([C@@H]3C(=C[C@H]2C4=O)[C@@H]5[C@H](C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-APXYKRNHSA-N,4,0.8,2,NA,NA,1,NA,NA,NA,NA,146,NA,NA,73,NA,NA,NA,NA,2,3
134688573,"(2R,3S,4R,5R,6S)-5-Amino-6-((1R,2S,3S,4R,6S)-4,6-diamino-3-((2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)tetrahydro-2H-pyran-2-yloxy)-2-hydroxycyclohexyloxy)-2-((S)-1-hydroxyethyl)tetrahydro-2H-pyran-3,4-diol",496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20+/m0/s1",C[C@@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-JRRILZOYSA-N,4,-5.8,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
134688599,"1,4-Diamino-2,3-dicyano-1,4-bis(methylthio)butadiene",226.3,C8H10N4S2,"InChI=1S/C8H10N4S2/c1-13-7(11)5(3-9)6(4-10)8(12)14-2/h11-12H2,1-2H3/b7-5-,8-6?",CSC(=C(C#N)/C(=C(/N)\\SC)/C#N)N,LBQNBMSPTURKGS-WDFIMKRQSA-N,1,0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
134688659,"[(1R,2S,6S,10S,11R,13S,14R,15R)-13-Butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate",504.6,C28H40O8,"InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26+,27+,28-/m1/s1",CCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@H](C=C(C[C@@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)CCC)O)C,BQJRUJTZSGYBEZ-XHFPIAJVSA-N,6,2,8,2,NA,NA,NA,1,NA,NA,523,131,NA,NA,NA,65,NA,NA,3,11
134688662,"(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-((R)-2-Hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-ROUWMTJPSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
134688663,"(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-((R)-2-Hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol",476.7,C30H52O4,"InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C,SHCBCKBYTHZQGZ-PAPKCNLDSA-N,3,5.9,1,2,NA,NA,NA,4,NA,NA,69,138,NA,NA,NA,277,NA,NA,3,7
134688667,"(1Ar,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-15,15a-dihydro-1aH-benzo[c]oxireno[2,3-k][1]oxacyclotetradecine-6,12(7H,14H)-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3?/t9-,14-,15-/m1/s1",C[C@@H]1C[C@@H]2[C@H](O2)C=C/C=C/C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-PWYJSHDQSA-N,5,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
134688669,"[(1R,2R,6R,11R,13S,15S,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate",628.7,C37H40O9,"InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27?,30-,33-,34-,35+,36-,37-/m1/s1",C[C@@H]1C[C@@]2([C@H]3C4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C,DSDNAKHZNJAGHN-WLJYXNHNSA-N,5,4.5,NA,NA,NA,1,NA,4,NA,NA,NA,NA,NA,59,NA,235,NA,NA,2,5
134688691,"[(2R,3R,4R,5R,6S,7S,8R,9S,10S,13S,14R,16R,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23-,24+,25?,26+,27+,28-,29+,31-,32-,33?,34-/m1/s1",CCN1C[C@]2([C@@H](C[C@H](C34[C@@H]1[C@@H]([C@@H](C23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-NZFSDIHDSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
134688694,"[2-Hydroxy-2-[3-hydroxy-4-[(12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate",816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12?,18-17+,24-13?,25-20+,34-21-",CC1CC(=CC=CC(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)C,KFUFLYSBMNNJTF-WNFDYHCWSA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
134688803,"(1R,3S,E)-5-((Z)-2-((1R,3As,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)dihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19-,23-,24-,25-,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@H]\\2[C@@]1(CCC/C2=C/C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-JBMXBBQVSA-N,6,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
134688908,"(Z)-Methyl 4-(2-(3,4-dihydroxyphenethoxy)-2-oxoethyl)-3-ethylidene-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3,4-dihydro-2H-pyran-5-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/t14?,18-,20-,21+,22-,24?,25+/m1/s1",CC=C1C(C(=COC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-DAYOUXAKSA-N,4,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
134688916,Xestospongin,446.7,C28H50N2O2,"InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24+,25+,26-,27-,28-/m1/s1",C1CCC[C@H]2CCN3CCC[C@@H]([C@H]3O2)CCCCCC[C@@H]4CCN5CCC[C@H]([C@H]5O4)CC1,PQYOPBRFUUEHRC-FMVBRQDBSA-N,2,7.4,1,NA,NA,NA,NA,1,NA,NA,82,NA,NA,NA,NA,82,NA,NA,2,2
134688930,"1-((3R,5S,8R,9S,10S,13S,14S,17S)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone",318.5,C21H34O2,"InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21-/m0/s1",CC(=O)[C@H]1CC[C@@H]2[C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,AURFZBICLPNKBZ-FFWOKMQNSA-N,6,4.9,60,8,NA,14,NA,68,1,NA,3306,441,NA,771,NA,3747,55,NA,5,151
134689748,"(2S,4As,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid",570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27?,30+,31+,32-,33+,34+/m0/s1",C[C@]12CC[C@@](C[C@H]1C3=CC(=O)C4[C@]5(CC[C@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-HLWLYVGMSA-N,6,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
134689750,"(E)-((1R,3As,7S,91R,12aR)-3a,6,6,12a-tetramethyl-1-((R)-6-methylhept-5-en-2-yl)hexadecahydrocyclopenta[a]cyclopropa[e]phenanthren-7-yl) 3-(4-hydroxy-3-methoxyphenyl)acrylate",602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/b17-13+/t27-,29+,32?,33?,34-,37+,38-,39-,40?/m0/s1",C[C@@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34C2CCC5[C@@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-QATLRRCISA-N,7,12.1,4,1,NA,2,NA,10,1,NA,271,68,NA,135,NA,677,68,NA,5,18
134689784,"(3E,3'E)-3,3'-Disulfanediylbis(4-(N-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)pent-3-ene-3,1-diyl) bis(2-methylpropanoate)",702.9,C32H46N8O6S2,"InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21+,28-22?",CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C(C)C)SS/C(=C(\\C)/N(CC2=CN=C(N=C2N)C)C=O)/CCOC(=O)C(C)C)C,CKHJPWQVLKHBIH-IFZUYCSFSA-N,5,2.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
134692159,THP-Adriamycin;Tepirubicin;Therarubiein; THP-Doxorubicin,627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14?,17?,19-,21+,22-,31?,32-/m0/s1",CC1C(C(C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,KMSKQZKKOZQFFG-ULRATTRFSA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
134692166,"(3R,10S,12R,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6?,7?,8+,9?,10-,11+,15+,17?,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3([C@H]2O)C6([C@H](O4)OC(=O)C6O)C(C5O)C(C)(C)C)O,AMOGMTLMADGEOQ-UNRJPLAWSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
134692168,"(1R,6R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8?,9?,10+,11+,15?,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)OC5C3(C2)C6([C@H](C(=O)OC6O4)O)C(C5)C(C)(C)C)O,FPUXKXIZEIDQKW-RMQBGOERSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
134692189,Antibioticyl-704a3,828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24?,25-,26?,27+,29?,30?,31-,34+,35-,36?,37-,38+,39?,40+,41+,42-/m1/s1",C[C@@H]1C/C=C/C=C/C(C(CC([C@@H](C([C@@H](CC(=O)O1)OC(=O)C)OC)O[C@H]2C([C@H]([C@@H](C(O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-WMGDOYJFSA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
134692361,Gamitrinib,891.1,C52H65N3O8P,"InChI=1S/C52H64N3O8P/c1-35-31-42-47(54-29-18-7-8-19-30-64(39-22-12-9-13-23-39,40-24-14-10-15-25-40)41-26-16-11-17-27-41)44(56)34-43(49(42)58)55-51(59)36(2)21-20-28-45(61-5)50(63-52(53)60)38(4)33-37(3)48(57)46(32-35)62-6/h9-17,20-28,33-35,37,45-46,48,50,57H,7-8,18-19,29-32H2,1-6H3,(H3-,53,54,55,56,58,59,60)/p+1/b28-20+,36-21+,38-33+/t35?,37?,45?,46-,48?,50-/m0/s1",CC1C[C@@H](C(C(/C=C(/[C@@H](C(/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)\\C)OC)OC(=O)N)\\C)C)O)OC,OAUJLFPWRFHSNE-JZIAMZJUSA-O,3,7.8,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,240,NA,NA,NA,NA,1,3
134692373,"2-[(1R,4S,10S,13S,16S,34S)-34-[(2S)-Butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide",919,C39H54N10O14S,"InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16-,17-,19?,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1",CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)C3=C(C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]4CC(CN4C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O)C5=C(N3)C=C(C=C5)O,CIORWBWIBBPXCG-DYTPWOQGSA-N,10,-4.4,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,59,NA,118,NA,NA,2,3
134692411,"(5R,8S,9S,10S,14R)-17-[(4S)-4-[(2R)-3,3-Dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one",472.7,C30H48O4,"InChI=1S/C30H48O4/c1-17(15-21(32)25-27(4,5)34-25)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32H,9-16H2,1-8H3/t17?,20?,21-,22-,24-,25+,28-,29-,30-/m0/s1",CC(C[C@@H]([C@@H]1C(O1)(C)C)O)C2=C3CC([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O,GBJKHDVRXAVITG-JWZFNNQHSA-N,3,4.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
134692449,"(1S,2R,3R,5S,6S,8S,9S,10R,13R,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20?,21-,22-,23+,24-/m1/s1",CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6O)OC)O)OC)COC,BDCURAWBZJMFIK-IIZUBGCBSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
134692670,Antibiotic A 654I; NSC 13502; NSC 526417; Quinomycin A; SK 302B,1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27?,28?,35?,36-,37?,38+,39+,40?,51?/m1/s1",CC1C(=O)N(C2C(SCC(C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)[C@@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-UJILECMYSA-N,7,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
134692703,"[(1R,2R,4S,7R,8S,12R,19S)-7-(Furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate",482.6,C28H34O7,"InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17?,18?,20-,21+,22+,25+,26-,27+,28+/m0/s1",CC(=O)O[C@H]1CC2[C@](C=CC(=O)C2(C)C)(C3[C@]1([C@]45[C@H](O4)C(=O)O[C@@H]([C@@]5(CC3)C)C6=COC=C6)C)C,YJXDGWUNRYLINJ-UKZLNSFASA-N,4,4.2,2,1,2,2,NA,2,NA,NA,146,73,146,146,NA,146,NA,NA,5,9
134692791,"(2R)-5-[2-[(3As,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/t20?,24?,25-,26?,27?,28+,30+/m0/s1",CC(CCCC(C)(C)O)C1CC[C@@H]2[C@@]1(CCCC2=CC=C3CC([C@H](C(C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-YSMXVKGOSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
134692794,H-DL-Phe-DL-Cys(1)-Tyr-DL-Trp-Orn-xiThr-Pen(1)-DL-xiThr-NH2,1062.3,C50H67N11O11S2,"InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26?,27?,33?,35-,36-,37?,38?,39?,40-,41+/m0/s1",CC([C@H]1C(=O)N[C@@H](C(SSCC(C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)N)(C)C)C(=O)NC(C(C)O)C(=O)N)O,PZWWYAHWHHNCHO-UOPUFXCQSA-N,3,0.5,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,69,69,NA,2,2
134693049,"(3S)-2-[[[(Z)-4-Aminobut-2-enyl]-methylamino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol",349.39,C15H23N7O3,"InChI=1S/C15H23N7O3/c1-21(5-3-2-4-16)6-9-11(23)12(24)15(25-9)22-8-20-10-13(17)18-7-19-14(10)22/h2-3,7-9,11-12,15,23-24H,4-6,16H2,1H3,(H2,17,18,19)/b3-2-/t9?,11-,12?,15?/m1/s1",CN(C/C=C\\CN)CC1[C@H](C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,YWJCZGDVJQLZET-NUHJACOTSA-N,2,-1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
134693050,"(3As,4S,5'R,6R,6'R,7aS)-4-[(1R,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5?,6-,7?,8+,9?,10+,11?,12+,13?,14+,15+,16-,17-,18?,19-,20?/m0/s1",CNC1CC(C([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H](C([C@H](O2)CO)O)OC4(O3)C(C([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-VLRNMJPBSA-N,9,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
134693106,"[(1R,2S,3R,5R,6R,8S)-6-Hydroxy-8-methyl-3-[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14?,15?,16-,18+,19-,20+,21+,22-,23+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H](C(C([C@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-DMISSEMOSA-N,6,-1,24,7,2,18,NA,30,1,NA,1401,409,117,1051,NA,1751,58,NA,6,82
134693217,(-)-Neferine,624.8,C38H44N2O6,"InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31?,32-/m1/s1",CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=C(C=C5CCN(C(C5=C4)CC6=CC=C(C=C6)OC)C)OC)OC)OC,MIBATSHDJRIUJK-IADGFXSZSA-N,3,6.7,4,1,1,NA,NA,4,NA,NA,275,69,69,NA,NA,275,NA,NA,4,10
134693241,Unk-Ile-DL-Pro-OH,383.4,C18H29N3O6,"InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11?,12-,13?,14-/m0/s1",CCCNC(=O)C1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCCC2C(=O)O,ZEZGJKSEBRELAS-QKFQPQGLSA-N,4,0.9,3,1,NA,NA,NA,4,NA,NA,220,73,NA,NA,NA,294,NA,NA,3,8
134693923,(2R)-N'-Hydroxy-2-(2-methylpropyl)-N-[1-[[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]butanediamide,456.5,C24H32N4O5,"InChI=1S/C24H32N4O5/c1-14(2)12-18(13-21(29)28-33)24(32)26-15(3)22(30)25-16(4)23(31)27-20-11-7-9-17-8-5-6-10-19(17)20/h5-11,14-16,18,33H,12-13H2,1-4H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)/t15?,16-,18+/m0/s1",C[C@@H](C(=O)NC1=CC=CC2=CC=CC=C21)NC(=O)C(C)NC(=O)[C@H](CC(C)C)CC(=O)NO,BQJKPVPGCCBIMR-BSRYDQRCSA-N,1,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134693925,"N-[(2S)-1-[[1-(2-Aminoethylamino)-1-oxopropan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide",415.5,C19H37N5O5,"InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12?,13?,15-/m1/s1",CC(C)CC(CC(=O)NO)C(=O)N[C@H](C(=O)NC(C)C(=O)NCCN)C(C)(C)C,LMIQCBIEAHJAMZ-SSDMNJCBSA-N,3,-0.1,8,1,NA,NA,NA,2,NA,NA,592,74,NA,NA,NA,148,NA,NA,3,11
134694008,H-Arg-Gly-DL-Asp-Ser-OH,433.42,C15H27N7O8,"InChI=1S/C15H27N7O8/c16-7(2-1-3-19-15(17)18)12(27)20-5-10(24)21-8(4-11(25)26)13(28)22-9(6-23)14(29)30/h7-9,23H,1-6,16H2,(H,20,27)(H,21,24)(H,22,28)(H,25,26)(H,29,30)(H4,17,18,19)/t7-,8?,9-/m0/s1",C(C[C@@H](C(=O)NCC(=O)NC(CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N,NNRFRJQMBSBXGO-SMOXQLQSSA-N,1,-7.3,3,1,NA,NA,NA,3,NA,NA,181,60,NA,NA,NA,181,NA,NA,3,7
134694047,"[(8Ar)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14?,15?,17-,18-,19?,20?,22+/m1/s1",CCC(C)C(=O)OC1CCC=C2[C@H]1C(C(C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O,AJLFOPYRIVGYMJ-IQGPHYGJSA-N,4,3.9,4,NA,1,1,NA,2,NA,NA,263,NA,66,66,NA,132,NA,NA,4,8
134694132,"Hexyl (15R,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate",537.6,C32H31N3O5,"InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32+/m1/s1",CCCCCCOC(=O)[C@]1(CC2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O,ZHEHVZXPFVXKEY-LFXNRDPSSA-N,5,5.1,7,1,NA,2,NA,5,NA,NA,439,63,NA,125,NA,314,NA,NA,4,15
134694139,Unk-Ile-DL-Pro-OMe,397.5,C19H31N3O6,"InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12?,13-,14?,15-/m0/s1",CCCNC(=O)C1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCCC2C(=O)OC,XGWSRLSPWIEMLQ-UHKNOIMOSA-N,2,1.2,3,NA,NA,1,NA,4,1,NA,233,NA,NA,78,NA,311,78,NA,4,9
134694146,"(2R)-2-Phenyl-2-[(4S,5S)-3,4,5-trihydroxy-6-[[(3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile",457.4,C20H27NO11,"InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12?,13+,14+,15?,16-,17+,18?,19?,20?/m0/s1",C1=CC=C(C=C1)[C@H](C#N)OC2C([C@H]([C@@H](C(O2)COC3[C@@H](C([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUCIJNAGGSZNQT-MUXXRXLQSA-N,9,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,127,NA,NA,1,2
134694193,"2-[(5R,7R)-13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid",954.7,C41H30O27,"InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12?,18-,22?,30?,31?,33?,34?,41-/m1/s1",C1[C@@H]2C3C(C([C@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O,HGJXAVROWQLCTP-CATNJDLSSA-N,4,0.4,1,NA,NA,1,NA,1,NA,NA,74,NA,NA,74,NA,74,NA,NA,3,3
134694213,(R)-Ginsenoside Rh1,638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28?,29?,30-,31+,33+,34+,35+,36+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5C(C([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-IHCIEDRKSA-N,3,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
134694234,"(2R,5S)-2-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-Hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(4S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20?,21-,22?,23-,24?,25-,26-,27+,28?,29?,30?,31-,32-,33?,34+,37+,38-,39+,40-,41+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7C(C([C@@H](C(O7)CO)O)O)O)(C)C)OC8C([C@H](C(CO8)O)O)O,QMNWISYXSJWHRY-QMLVSKOYSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
134694251,Unk-D-2Nal-DL-Ala-NHEtNH2,499.6,C26H37N5O5,"InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17?,21?,22-/m1/s1",CC(C)CC(CC(=O)NO)C(=O)N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)NC(C)C(=O)NCCN,AWNBSWDIOCXWJW-JHJOLFGTSA-N,3,1.3,7,NA,NA,NA,NA,1,NA,NA,531,NA,NA,NA,NA,76,NA,NA,2,8
134694392,alpha-Hcl,400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12+/t19?,23?,24-,25+,26+,27-/m1/s1",CC(C)CCCC(C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C/C=C/3\\CC(C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-PYXKWANDSA-N,6,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
134694629,"(1R,9S,14S,18E,21S,23S,24R)-1,14-Dihydroxy-12-[(E)-1-[(3R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",804,C44H69NO12,"InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28?,29?,30?,31?,32-,33?,34-,36+,37-,38?,39?,40+,44+/m0/s1",C[C@@H]1C[C@@H]([C@@H]2C(CC([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)OC(C([C@H](CC(=O)C(/C=C(/C1)\\C)CC=C)O)C)/C(=C/C4CCC([C@@H](C4)OC)O)/C)O)C)OC)OC,QJJXYPPXXYFBGM-NRHFKKOMSA-N,9,2.7,2,NA,3,7,NA,7,1,NA,122,NA,183,426,NA,426,61,NA,5,20
134694634,"(3Z,5Z,7R,8S,9S,11E,13E,16R)-16-[(2S)-4-[(2R,4R,5S,6R)-2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16-,29-17-/t22-,23+,24-,25-,26?,27+,28?,30-,31?,32+,33+,35+/m0/s1",C[C@H]1C/C(=C/C=C/C([C@H](OC(=O)/C(=C/C(=C\\[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)C(C(C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-QEZAJKKOSA-N,5,6,33,3,3,30,NA,75,6,2,1771,161,161,1610,NA,4025,322,107,7,152
134694638,"(1R,3S,5R)-2-[2-Amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile",315.4,C18H25N3O2,"InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11?,12-,13-,14+,15?,17?,18?/m0/s1",C1[C@H]2C[C@H]2N([C@@H]1C#N)C(=O)C(C34C[C@@H]5CC(C3)CC(C5)(C4)O)N,QGJUIPDUBHWZPV-AHSQZFJTSA-N,10,0.7,5,2,NA,4,NA,2,1,NA,293,117,NA,234,NA,117,59,NA,5,14
134694648,"(2R,5S,6R)-5-[(5S,6R)-5-[(2R,3R,6R)-3,4-Dihydroxy-6-methyl-5-[[(4R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol",645.6,C25H43NO18,"InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8?,9-,10-,11?,12-,13?,14?,15?,16?,17?,18?,19-,20?,21-,22-,23-,24-,25?/m1/s1",C[C@@H]1C(C([C@H]([C@H](O1)O[C@@H]2[C@H](OC(C(C2O)O)O[C@@H]3[C@H](O[C@H](C(C3O)O)O)CO)CO)O)O)NC4C=C([C@H](C(C4O)O)O)CO,XUFXOAAUWZOOIT-YCBOVGQPSA-N,9,-8.5,23,8,NA,NA,NA,13,NA,1,1174,408,NA,NA,NA,663,NA,51,4,45
134694652,"[(6E,9S,13R,14S)-13-Hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",560.6,C29H40N2O9,"InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8+,16-9?,18-13?/t15?,17?,22?,23-,24+,26-/m0/s1",CC1C[C@@H]([C@@H](C(C=C([C@@H](C(/C=C/C=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC,QTQAWLPCGQOSGP-IFDLRKTHSA-N,4,2,11,2,5,17,NA,33,1,1,605,110,275,935,NA,1815,55,55,7,70
134694670,DZNep,262.26,C12H14N4O3,"InChI=1S/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8?,10?,11-/m0/s1",C1=CN=C(C2=C1N(C=N2)C3C=C(C([C@H]3O)O)CO)N,OMKHWTRUYNAGFG-RFBVYIQQSA-N,3,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
134694678,"[(4E,10E,12S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10+,20-15+/t17-,19+,24?,25?,27?,29?/m1/s1",C[C@H]1CC(C([C@H](/C=C(/C(C(C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)\\C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-KHNQABJMSA-N,4,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
134694721,"(1S,2S,11R,15S,18S)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,15-,16?,18+,19?,20?/m0/s1",CC1(CC[C@@H]([C@]23[C@@H]1C(C(C45[C@H]2CCC([C@@H]4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-LOXZXXNBSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
134694728,"(1R,9S,12S,17R,18E,21S,23S,24R,25S)-12-[(E)-1-[(3R,4S)-4-Chloro-3-methoxycyclohexyl]prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27?,28?,29?,30+,31-,32-,33?,35+,36-,37-,38+,39+,43+/m0/s1",CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](CC([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](C(C(CC1=O)O)C)/C(=C/C4CC[C@@H]([C@@H](C4)OC)Cl)/C)O)C)OC)OC)C)\\C,KASDHRXLYQOAKZ-PASKOVIUSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
134694738,"[(2R,4S)-5-(6-Amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate",365.21,C10H13FN5O7P,"InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5?,6+,9?/m1/s1",C1=NC2=C(N=C(N=C2N1C3[C@H](C([C@H](O3)COP(=O)(O)O)O)O)F)N,GIUYCYHIANZCFB-NMMORLSWSA-N,6,-3.1,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
134694842,"(4S)-2-(6-Aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol",297.34,C11H15N5O3S,"InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5?,7-,8?,11?/m1/s1",CSCC1[C@H](C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O,WUUGFSXJNOTRMR-JEPKDRQRSA-N,4,-0.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,73,NA,73,NA,NA,2,2
134694857,GHRP-6 Acetate;GH-Releasing peptide;GHRP 6;GHRP6;Growth hormone releasing peptide,873,C46H56N12O6,"InChI=1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/t27?,34-,37-,38+,39?,40-/m0/s1",CC(C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CN=CN6)N,WZHKXNSOCOQYQX-CSLALSNNSA-N,3,1.9,2,NA,NA,3,NA,2,NA,NA,130,NA,NA,195,NA,130,NA,NA,3,7
134694864,"(1S,3R,6S,8R,11S,12S,14S,15R,16R)-15-[(2R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17?,18-,19-,20-,21?,22-,23-,26+,27-,28+,29-,30+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5C(C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CCC(O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-JBMDTCPYSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
134694876,"[(1R,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13?,15?,17-,18+,19-,20+,21+,22-,23-,24-,25-/m1/s1",CC1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-XOTQUWDTSA-N,7,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
134694981,"5-[(3As,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid",360.5,C22H32O4,"InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8?/t15?,17-,18?,19-,20+,21+/m0/s1",CC#CCC(C)[C@@H](/C=C/C1[C@@H](C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)O,HIFJCPQKFCZDDL-PNQLYJIOSA-N,7,2.8,2,NA,NA,NA,NA,2,NA,NA,103,NA,NA,NA,NA,103,NA,NA,2,4
134695314,"(1S,5R,7R,8R,9R,11R,14R)-8-[(2S,4S)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26?,27?,28+,29-,32+,33?,36?,37-,38-,40+,42-,43-/m1/s1",CCC1[C@@]2([C@@H](C(C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3C([C@H](CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-UDJHFMPJSA-N,9,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
134695341,"(1R,4S,5'S,6R,8R,10E,12S,13S,14E,16E,20R,21E,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+/t24-,26-,28?,31+,32-,33-,34-,35-,37-,38-,39?,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N\\O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H](C(O6)C)O)OC)\\C)OC1C7CCCCC7,AFJYYKSVHJGXSN-RTNXUPOZSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
134695356,"(4R)-N-Cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide",749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/t23?,24?,27?,28?,38-/m1/s1",CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-ITTCGPEASA-N,9,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
134695375,"1-Methyl-1-nitroso-3-[(2S,3R,4R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3?,4-,5?,6-,7+/m1/s1",CN(C(=O)N[C@@H]1[C@H](C(C(O[C@@H]1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-SBAKBNTDSA-N,10,-1.4,27,10,1,1,NA,24,NA,NA,1391,515,52,52,NA,1237,NA,NA,5,63
134714950,"Methyl (1S,15S,17S,18S)-17-ethyl-5-[(1S,12R,14S,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8-/t23-,24-,29+,31+,33-,35?,40-,43+/m0/s1",CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@H]\\7C([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-JCHBZIMUSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
134715108,"(1R,5R,6S,13S,21S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol",576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29-,30-/m0/s1",C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-LQBIBLAPSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
134715164,(E)-3-[4-Hydroxy-2-methoxy-5-[(2R)-3-methylbut-3-en-2-yl]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one,338.4,C21H22O4,"InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m1/s1",C[C@@H](C1=C(C=C(C(=C1)/C=C/C(=O)C2=CC=C(C=C2)O)OC)O)C(=C)C,SWPKMTGYQGHLJS-DNGMOHDESA-N,3,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
134715183,"(3R,3As,6S,6aS)-3-(3,5-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan",416.5,C23H28O7,"InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22-/m1/s1",COC1=CC(=CC(=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC)OC,DTZKTJXOROSTPI-RPHTVSPISA-N,1,2.9,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
134715224,"(1R,2R,4R,8S,9R,10S,13S,16S)-2,8,16-Trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one",350.4,C20H30O5,"InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15+,17-,19-,20-/m0/s1",CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@@H]3O)C(=C)C4=O)O)CO)O)C,WHSUEVLJUHPROF-JNGYPIIJSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
134715239,"(1S,6R,7S,8S,10R,11R,12R,13R)-8-Tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione",406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16?,18-,19-,20+/m0/s1",CC1=C2[C@H]([C@@H]([C@@]34[C@]25C(=O)O[C@@H]3C[C@H]([C@@]46[C@H](C(=O)OC6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-NENMJSRPSA-N,3,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
134715403,"[(1S,2R,3R,4R,5S,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-Acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",631.7,C33H45NO11,"InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31+,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC,XUHJBXVYNBQQBD-SFONOPCVSA-N,4,-0.1,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
134715410,"[(1S,2R,3R,4R,5S,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29+,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-JZGNIBISSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
134715456,"(1S,3Z,4S)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20?,21-,22+,25-,26+,27-,28+/m0/s1",C[C@H]\\1CC[C@@H](C/C1=C/C=C/2\\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/C(C)C(C)C)C)O,ILYCWAKSDCYMBB-PHWRSAMZSA-N,10,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
134715566,"[(1S,2R,3R,4R,5S,6S,7S,8R,9R,13S,16S,17R,18R)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31+,32+,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-SVIKFZJNSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
134715567,"2-[(4R,5S,6S,7R,9R,10R,11E,13Z,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1C/C=C\\C=C\\[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-LFIIGWMYSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
134715568,"(2S,4S)-4-Cyclohexyl-1-[2-[[4,4-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]-[(1S)-2-methyl-1-propanoyloxypropoxy]phosphoryl]acetyl]pyrrolidine-2-carboxylic acid",570.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39?/m1/s1/i5D,7D,8D,13D,14D,15D2",[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])CCCP(=O)(CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)O[C@@H](C(C)C)OC(=O)CC)[2H])[2H],BIDNLKIUORFRQP-UEFVMQGBSA-N,6,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
134715818,"(1S,3Z)-3-[(2E)-2-[(1R,3As,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-deuterioethylidene]-4-(dideuteriomethylidene)cyclohexan-1-ol",415.7,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9?,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1/i1D2,13D",[2H]C(=C\\1CC[C@@H](C/C1=C(\\[2H])/C=C/2\\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)C=C[C@H](C)C(C)(C)O)C)O)[2H],KJKIIUAXZGLUND-XZFFQVILSA-N,5,6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
134716372,Dihydroconiferyl dihydro-p-coumarate,330.4,C19H22O5,"InChI=1S/C19H22O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-4,6-11,14-15,20-21H,5,12-13H2,1H3/b3-2+,11-7+",COC1=C(C=CC(C1)/C=C/COC(=O)/C=C/C2CC=C(C=C2)O)O,HISSADDOZWQPGZ-LFWRRJNUSA-N,1,2.9,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
134716644,"Methyl (1S,15S,16S,17S,21S)-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,23-dioxa-3,13-diazahexacyclo[13.7.1.01,13.02,10.04,9.016,21]tricosa-2(10),4,6,8,19-pentaene-20-carboxylate",544.5,C27H32N2O10,"InChI=1S/C27H32N2O10/c1-35-24(34)15-11-36-25(38-26-22(33)21(32)20(31)18(10-30)37-26)19-14(15)8-27-23-13(6-7-29(27)9-17(19)39-27)12-4-2-3-5-16(12)28-23/h2-5,11,14,17-22,25-26,28,30-33H,6-10H2,1H3/t14-,17-,18?,19+,20?,21?,22?,25+,26?,27+/m1/s1",COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@]34C5=C(CCN3C[C@H]2O4)C6=CC=CC=C6N5)OC7C(C(C(C(O7)CO)O)O)O,OVRROYYXOBYCSR-OTZSZKQMSA-N,3,-0.2,2,1,NA,NA,NA,1,NA,NA,172,86,NA,NA,NA,86,NA,NA,3,4
134716706,"Methyl (12S,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate",366.5,C22H26N2O3,"InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18?,19-,22?/m0/s1",C/C=C\\1/CN2[C@H]3CC4=C(C2C[C@@H]1C3(CO)C(=O)OC)N(C5=CC=CC=C45)C,IWEYXWIPVZEVPT-RAVRWMCNSA-N,2,1.5,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
134717663,"2-[(4S,5R,6R,7S,9S,10S,11E,13E,16S)-6-[5-(4,5-Dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m0/s1",C[C@H]1C/C=C/C=C/[C@H]([C@H](C[C@H]([C@H]([C@@H]([C@H](CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-NHYPZVJXSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
134728117,"5-Hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one",622.6,C29H34O15,"InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O,DUXQKCCELUKXOE-WCNMBJSRSA-N,2,-0.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
134728497,Caramboxin,255.22,C11H13NO6,"InChI=1S/C11H13NO6/c1-18-6-2-5(3-7(12)10(14)15)9(11(16)17)8(13)4-6/h2,4,7,13H,3,12H2,1H3,(H,14,15)(H,16,17)/t7-/m0/s1",COC1=CC(=C(C(=C1)O)C(=O)O)C[C@@H](C(=O)O)N,DYJIDGJHOLTGBO-ZETCQYMHSA-N,2,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
134731361,Glc(a1-4)L-Glc(a1-4)L-Glc,504.4,C18H32O16,"InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5+,6+,7-,8+,9+,10+,11+,12-,13+,14+,15+,16?,17-,18+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](O[C@H]([C@H]([C@@H]2O)O)O[C@H]3[C@@H](OC([C@H]([C@@H]3O)O)O)CO)CO)O)O)O)O,FYGDTMLNYKFZSV-MUUUSETQSA-N,2,-6.9,1,NA,NA,NA,NA,2,NA,NA,69,NA,NA,NA,NA,137,NA,NA,2,3
134731607,"(2R,3S,4R)-4-[(2R,5R,7S,8R,9S)-2-[(2R,5S)-5-Ethyl-5-[(2R,3S,5R)-5-[(2R,3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid",670.9,C36H62O11,"InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,33-,34+,35-,36-/m1/s1",CC[C@]1(CC[C@@H](O1)[C@]2(CC[C@@]3(O2)C[C@@H]([C@H]([C@H](O3)[C@H](C)[C@@H]([C@@H](C)C(=O)O)OC)C)O)C)[C@H]4[C@H](C[C@@H](O4)[C@H]5[C@@H](C[C@@H]([C@](O5)(CO)O)C)C)C,GAOZTHIDHYLHMS-WIJMQSJBSA-N,11,4.2,19,NA,1,2,NA,9,1,NA,985,NA,52,104,NA,467,52,NA,5,32
134741174,"(2R,5S,7S,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01,5]undecane",206.37,C15H26,"InChI=1S/C15H26/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10-13H,5-9H2,1-4H3/t10-,11-,12+,13+,15?/m1/s1",C[C@@H]1CCC23C[C@@H]1C([C@@H]2CC[C@H]3C)(C)C,JJTQQGNEXQKQRF-NFXCRTCFSA-N,2,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
134747495,"(3S,4S,5R,6R)-6-[(2S,3R,4S,5S)-2-[[(3S,6Ar,6bS,8aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19?,21?,22-,23-,24-,25-,26-,27+,28?,29?,30+,31?,34-,35-,38+,39?,40-,41+,42+/m0/s1",C[C@@]12CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@@H]([C@H]([C@@H](C(O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](C(O7)C(=O)O)O)O)O)C)C)C1CC(CC2)(C)C(=O)O)C,LPLVUJXQOOQHMX-CDEQOFMISA-N,6,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
134750119,Oligomycin-A,791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36-,38+,40+,41+,42+,44+,45-/m1/s1",CC[C@H]1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@@H](C)O)C)C)OC(=O)C=C[C@H]([C@@H]([C@@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@H]([C@H](CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-FBVSBEEQSA-N,1,7.1,7,NA,NA,NA,NA,2,NA,NA,568,NA,NA,NA,NA,162,NA,NA,2,9
134754217,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13?/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C,NZCRJKRKKOLAOJ-VJYREXROSA-N,8,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
134754219,"[(9E,19E)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13?",CC1/C=C/C=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C,NZCRJKRKKOLAOJ-UPMLHBPDSA-N,9,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
134755071,"Methyl (9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate",825,C46H56N4O10,"InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39-,42-,43+,44?,45-,46-/m0/s1",CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9[C@H]7[C@@](C=CC9)([C@@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,OGWKCGZFUXNPDA-HAVDPRAOSA-N,11,2.8,13,14,1,6,NA,27,NA,NA,486,523,37,224,NA,1009,NA,NA,5,61
134757435,H-Pyr-D-Leu-Tyr-D-Glu-D-Asn-D-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu-OH,1672.9,C78H121N21O20,"InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(",CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5,PCJGZPGTCUMMOT-XCBLLABOSA-N,2,-3.7,40,11,15,74,1,34,14,1,2017,555,756,3731,50,1714,706,50,8,190
134759255,"(5Z)-1,5-Dimethyl-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-2,16-dione",316.4,C20H28O3,"InChI=1S/C20H28O3/c1-14(2)16-9-7-15(3)8-12-18(21)20(4)13-5-6-17(11-10-16)19(22)23-20/h6-7,9,14H,5,8,10-13H2,1-4H3/b15-7-,16-9?",C/C/1=C/C=C(CCC2=CCCC(C(=O)CC1)(OC2=O)C)C(C)C,PSZUHEPXMXTNIL-JFMVCROYSA-N,1,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
134761887,"[(1R,3R,4R,6S,9S)-4-Hydroxy-6-methyl-8-oxo-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14-,15-,16+,17-,19+,21-,22-,23-/m0/s1",C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O,QQUHMASGPODSIW-DRASSFSVSA-N,2,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
134764349,"[(2S,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1S,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37+,41+,52-,53-,56+,57+,59-,60+,61+,",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-KKXQIDTOSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
134766514,"(3S,8S,9S,14S,17R)-17-[(2R,5R)-5,6-Dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",400.7,C28H48O,"InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27?,28?/m1/s1",C[C@H](CC[C@@H](C)C(C)C)[C@H]1CC[C@@H]2C1(CC[C@H]3[C@H]2CC=C4C3(CC[C@@H](C4)O)C)C,SGNBVLSWZMBQTH-SSKRYHHQSA-N,5,8.8,11,2,NA,NA,NA,8,NA,NA,651,118,NA,NA,NA,473,NA,NA,3,21
134767951,"[(2R,4S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate",303.35,C17H21NO4,"InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m0/s1",CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4,STECJAGHUSJQJN-XUDOQVRBSA-N,11,0.9,834,303,12,68,7,248,28,6,38379,13943,552,3129,322,11412,1288,276,8,1506
134768426,Camellikaempferoside B,886.8,C42H46O21,"InChI=1S/C42H46O21/c1-16-28(47)32(51)35(54)40(57-16)56-15-25-30(49)34(53)39(62-26(46)12-5-18-3-8-20(43)9-4-18)42(61-25)63-38-31(50)27-23(45)13-21(44)14-24(27)60-37(38)19-6-10-22(11-7-19)59-41-36(55)33(52)29(48)17(2)58-41/h3-14,16-17,25,28-30,32-36,39-45,47-49,51-55H,15H2,1-2H3/b12-5+/t16-,17-,25+,28-,29-,30+,32+,33+,34-,35+,36+,39+,40+,41-,42-/m0/s1",C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O,SXEOHZCLBDNAKV-GHNYZTGXSA-N,1,0.1,1,1,NA,NA,NA,NA,NA,NA,100,100,NA,NA,NA,NA,NA,NA,2,2
134785477,Man3GlcNAc2,910.8,C34H58N2O26,"InChI=1S/C34H58N2O26/c1-8(41)35-15-20(46)27(12(5-39)55-30(15)53)60-31-16(36-9(2)42)21(47)28(13(6-40)58-31)61-34-26(52)29(62-33-25(51)23(49)18(44)11(4-38)57-33)19(45)14(59-34)7-54-32-24(50)22(48)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+/m0/s1",CC(=O)N[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O)O)NC(=O)C)O,ZTOKCBJDEGPICW-JTFAEOKRSA-N,1,-10.6,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
134811641,4-Pyridinylmethyl-9(10h)-anthracenone,285.3,C20H15NO,"InChI=1S/C20H15NO/c22-20-17-9-2-1-6-15(17)13-19-14(7-5-10-18(19)20)12-16-8-3-4-11-21-16/h1-11H,12-13H2",C1C2=CC=CC=C2C(=O)C3=CC=CC(=C31)CC4=CC=CC=N4,ORIPEMWJEMSNPE-UHFFFAOYSA-N,1,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
134812017,Nicotine C-11,161.23,C10H14N2,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1/i1-1",[11CH3]N1CCC[C@H]1C2=CN=CC=C2,SNICXCGAKADSCV-FXKBKNDVSA-N,3,1.2,10,4,NA,NA,NA,NA,1,NA,831,333,NA,NA,NA,NA,83,NA,3,15
134812195,7-F2t-Dihomo-IsoP,382.5,C22H38O5,"InChI=1S/C22H38O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h6,9,14-15,17-21,23-25H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/b9-6-,15-14+/t17-,18+,19-,20+,21-/m0/s1",CCCCC/C=C\\C[C@H]1[C@@H](C[C@@H]([C@H]1/C=C/[C@H](CCCCCC(=O)O)O)O)O,QILWIJCKQCKOMR-GFHGTMHCSA-N,3,3.8,2,NA,NA,NA,NA,1,NA,NA,182,NA,NA,NA,NA,91,NA,NA,2,3
134812798,H-Gly-Glu-Gla-Gla-Val-Ala-Lys-Met-Ala-Ala-Gla-Leu-Ala-Arg-Gla-Asn-Ile-Ala-Lys-Gly-DL-Cys(1)-DL-Lys-Val-DL-Asn-DL-Cys(1)-Tyr-Pro-OH,3098.4,C127H201N35O49S3,InChI=1S/C127H201N35O49S3/c1-15-57(8)93(116(192)142-62(13)96(172)145-69(24-16-19-36-128)99(175)137-51-89(167)144-83-52-213-214-53-84(113(189)157-82(43-63-29-31-64(163)32-30-63)117(193)162-40-23-28-85(162)126(210)211)158-109(185)80(48-86(132)164)156-115(191)92(56(6)7)159-104(180)71(148-112(83)188)26-18-21-38-130)161-111(187)81(49-87(133)165)155-108(184)78(46-67(122(202)203)123(204)205)152-102(178)72(27-22-39-136-127(134)135)147-95(171)60(11)140-105(181)75(42-54(2)3)151-106(182)76(44-65(118(194)195)119(196)19,CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NC1CSSCC(NC(=O)C(NC(=O)[C@@H](NC(=O)C(NC1=O)CCCCN)C(C)C)CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN,MJQQZSPLVNQFRB-BVFRIRMASA-N,3,-18.7,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,91,NA,91,NA,NA,2,2
134812841,CID 134812841,423.4,C19H12F3NO3S2,"InChI=1S/C19H12F3NO3S2/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(24)15(28-18(23)27)9-11-4-6-13(7-5-11)17(25)26/h1-9H,10H2,(H,25,26)/b15-9+",C1=CC(=CC(=C1)C(F)(F)F)CN2C(=O)/C(=C\\C3=CC=C(C=C3)C(=O)O)/SC2=S,DJTINRHPPGAPLD-OQLLNIDSSA-N,2,4.9,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
134813646,1-(1-(3-Chloro-4-(2-chloro-4-(trifluoromethoxy)phenoxy)pyridin-2-yl)piperidin-4-yl)-3-(pyridin-3-yl)thiourea,558.4,C23H20Cl2F3N5O2S,"InChI=1S/C23H20Cl2F3N5O2S/c24-17-12-16(35-23(26,27)28)3-4-18(17)34-19-5-9-30-21(20(19)25)33-10-6-14(7-11-33)31-22(36)32-15-2-1-8-29-13-15/h1-5,8-9,12-14H,6-7,10-11H2,(H2,31,32,36)",C1CN(CCC1NC(=S)NC2=CN=CC=C2)C3=NC=CC(=C3Cl)OC4=C(C=C(C=C4)OC(F)(F)F)Cl,PIEQDBPBBQPLPL-UHFFFAOYSA-N,3,6.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134813902,"(1R,2R)-N-[(2R,3R)-2-Amino-3-methoxybutyl]-N-[4-[4-(methoxymethyl)phenyl]phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide",459.6,C28H33N3O3,"InChI=1S/C28H33N3O3/c1-19(34-3)26(29)17-31(28(32)25-16-24(25)27-6-4-5-15-30-27)23-13-11-22(12-14-23)21-9-7-20(8-10-21)18-33-2/h4-15,19,24-26H,16-18,29H2,1-3H3/t19-,24-,25-,26-/m1/s1",C[C@H]([C@@H](CN(C1=CC=C(C=C1)C2=CC=C(C=C2)COC)C(=O)[C@@H]3C[C@H]3C4=CC=CC=N4)N)OC,XCHHIKJEGXHKLQ-UJTWYAIMSA-N,2,2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
134817197,"[(1R,3R,5E,7S,11R,12R,13E,15R,17S,21S,23S,25R)-25-Acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] (2E,4Z)-octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12-,15-14+,17-16?,30-20-,31-22+/t28?,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m0/s1",CCC/C=C\\C=C\\C(=O)O[C@@H]1/C(=C/C(=O)OC)/C[C@@H]2C[C@H](OC(=O)C[C@H](C[C@H]3C[C@H](C([C@](O3)(C[C@H]4C/C(=C\\C(=O)OC)/C[C@H](O4)C=CC([C@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O,MJQUEDHRCUIRLF-DDYLLZMUSA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
134817212,Boc-D-Pro-Unk-D-Gly(cPent)-OH,606.5,C29H40BrN3O6,"InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m1/s1",CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N2CCC(CC2)(C3=CC=C(C=C3)Br)C(=O)N[C@H](C4CCCC4)C(=O)O,CZJLHKGARYEGAY-DHIUTWEWSA-N,1,4.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
134817224,Chembl4227547,431.5,C24H25N5O3,"InChI=1S/C24H25N5O3/c1-28-11-8-19(27-28)17-6-4-16(5-7-17)13-29-14-18(23-21(29)3-2-10-25-23)24(31)26-20-9-12-32-15-22(20)30/h2-8,10-11,14,20,22,30H,9,12-13,15H2,1H3,(H,26,31)/t20-,22-/m1/s1",CN1C=CC(=N1)C2=CC=C(C=C2)CN3C=C(C4=C3C=CC=N4)C(=O)N[C@@H]5CCOC[C@H]5O,FQGJDGJXEZTKDW-IFMALSPDSA-N,3,1.3,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
134817225,"2-[(3S,4R)-3-Hydroxyoxan-4-yl]-5-methyl-6-[[4-(1,3-oxazol-4-yl)phenyl]methyl]-3H-isoindol-1-one",404.5,C24H24N2O4,"InChI=1S/C24H24N2O4/c1-15-8-19-11-26(22-6-7-29-13-23(22)27)24(28)20(19)10-18(15)9-16-2-4-17(5-3-16)21-12-30-14-25-21/h2-5,8,10,12,14,22-23,27H,6-7,9,11,13H2,1H3/t22-,23-/m1/s1",CC1=CC2=C(C=C1CC3=CC=C(C=C3)C4=COC=N4)C(=O)N(C2)[C@@H]5CCOC[C@H]5O,RBMHKFVYRIRMOG-DHIUTWEWSA-N,3,2.7,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
134823960,[3-[(1~{R})-1-(Dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate,266.34,C14H22N2O3,"InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1",CCN(C)C(=O)OC1=CC(=C(C=C1)O)[C@@H](C)N(C)C,QLWZODGBJZFYGE-SNVBAGLBSA-N,2,1.9,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,1,1
134824396,"N-Acetyl-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-4h-benzo[4,5]thieno[2,3-d][1,3]oxazin-7-yl)-N-(pyren-1-ylmethyl)acetamide",534.6,C32H26N2O4S,"InChI=1S/C32H26N2O4S/c1-17-33-31-30(32(37)38-17)25-12-6-19(14-26(25)39-31)15-27(36)34(18(2)35)16-23-10-9-22-8-7-20-4-3-5-21-11-13-24(23)29(22)28(20)21/h3-5,7-11,13,19H,6,12,14-16H2,1-2H3",CC1=NC2=C(C3=C(S2)CC(CC3)CC(=O)N(CC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)C(=O)C)C(=O)O1,FLLORIYPVNFDDH-UHFFFAOYSA-N,1,6.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
134824686,Ser-Gly-Gly-Cys-Tyr,485.5,C19H27N5O8S,"InChI=1S/C19H27N5O8S/c20-12(8-25)17(29)22-6-15(27)21-7-16(28)23-14(9-33)18(30)24-13(19(31)32)5-10-1-3-11(26)4-2-10/h1-4,12-14,25-26,33H,5-9,20H2,(H,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)/t12-,13-,14-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CO)N)O,QADWHNJYTQSMIH-IHRRRGAJSA-N,1,-5.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
134824746,Cyclo[-Lys-Leu-Val-Phe-Phe-],634.8,C35H50N6O5,"InChI=1S/C35H50N6O5/c1-22(2)19-27-34(45)41-30(23(3)4)35(46)40-29(21-25-15-9-6-10-16-25)33(44)39-28(20-24-13-7-5-8-14-24)32(43)37-26(31(42)38-27)17-11-12-18-36/h5-10,13-16,22-23,26-30H,11-12,17-21,36H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)(H,40,46)(H,41,45)/t26-,27-,28-,29-,30-/m0/s1",CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CC=CC=C2)CC3=CC=CC=C3)C(C)C,JYWLDFNOKGBRHE-IIZANFQQSA-N,1,4,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
134825012,Acetyl-Glu-Val-Lys-Met-Asp-Ala-Glu-Phe-NH2,1009.1,C44H68N10O15S,"InChI=1S/C44H68N10O15S/c1-23(2)36(54-42(67)28(48-25(4)55)14-16-33(56)57)44(69)51-27(13-9-10-19-45)39(64)50-30(18-20-70-5)41(66)53-32(22-35(60)61)43(68)47-24(3)38(63)49-29(15-17-34(58)59)40(65)52-31(37(46)62)21-26-11-7-6-8-12-26/h6-8,11-12,23-24,27-32,36H,9-10,13-22,45H2,1-5H3,(H2,46,62)(H,47,68)(H,48,55)(H,49,63)(H,50,64)(H,51,69)(H,52,65)(H,53,66)(H,54,67)(H,56,57)(H,58,59)(H,60,61)/t24-,27-,28-,29-,30-,31-,32-,36-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)C,KDLSNHQCPUTMEC-NBZZMDPYSA-N,1,-4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134825355,Pro-Gly-Leu-Lys-Glu-Ser-Pro-Leu-Gln-Ile-Gly-Ala-Ala-Pro-Gly-Leu-Lys,1676,C76H130N20O22,"InChI=1S/C76H130N20O22/c1-11-43(8)62(73(114)83-36-58(99)84-44(9)63(104)85-45(10)74(115)95-31-17-22-55(95)71(112)82-38-60(101)87-52(34-41(4)5)69(110)91-50(76(117)118)20-13-15-29-78)94-67(108)48(24-26-57(79)98)90-70(111)53(35-42(6)7)92-72(113)56-23-18-32-96(56)75(116)54(39-97)93-66(107)49(25-27-61(102)103)89-65(106)47(19-12-14-28-77)88-68(109)51(33-40(2)3)86-59(100)37-81-64(105)46-21-16-30-80-46/h40-56,62,80,97H,11-39,77-78H2,1-10H3,(H2,79,98)(H,81,105)(H,82,112)(H,83,114)(H,84,99)(H,85,104)(H,86,100)(H,87,10",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]3CCCN3,YMPHCXNERIQRFQ-GKUXVYPFSA-N,1,-7.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134826230,Lys-Ala-Tyr-Ala-Gln-His-Val,815.9,C37H57N11O10,"InChI=1S/C37H57N11O10/c1-19(2)30(37(57)58)48-36(56)28(16-23-17-41-18-42-23)47-34(54)26(12-13-29(40)50)45-31(51)21(4)44-35(55)27(15-22-8-10-24(49)11-9-22)46-32(52)20(3)43-33(53)25(39)7-5-6-14-38/h8-11,17-21,25-28,30,49H,5-7,12-16,38-39H2,1-4H3,(H2,40,50)(H,41,42)(H,43,53)(H,44,55)(H,45,51)(H,46,52)(H,47,54)(H,48,56)(H,57,58)/t20-,21-,25-,26-,27-,28-,30-/m0/s1",C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N,RXSFMRXNKQBROA-BKTSGHFUSA-N,1,-4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134826253,Lys-Thr-Lys-Glu-Gly-Val,660.8,C28H52N8O10,"InChI=1S/C28H52N8O10/c1-15(2)22(28(45)46)35-20(38)14-32-25(42)19(10-11-21(39)40)33-26(43)18(9-5-7-13-30)34-27(44)23(16(3)37)36-24(41)17(31)8-4-6-12-29/h15-19,22-23,37H,4-14,29-31H2,1-3H3,(H,32,42)(H,33,43)(H,34,44)(H,35,38)(H,36,41)(H,39,40)(H,45,46)/t16-,17+,18+,19+,22+,23+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCCCN)N)O,SGRPGTKMFSJUED-NFLIXYCQSA-N,1,-7.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134826956,Z-Ile-Glu(OtBu)-Ala-Leu-CHO,646.8,C33H50N4O9,"InChI=1S/C33H50N4O9/c1-9-21(4)28(37-32(44)45-19-23-13-11-10-12-14-23)31(43)35-24(15-16-27(40)46-33(6,7)8)30(42)34-22(5)29(41)36-25(17-20(2)3)26(39)18-38/h10-14,18,20-22,24-25,28H,9,15-17,19H2,1-8H3,(H,34,42)(H,35,43)(H,36,41)(H,37,44)/t21-,22-,24-,25-,28-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C=O)NC(=O)OCC1=CC=CC=C1,SOXGKUDXOMJAHZ-JFXRXQHUSA-N,4,3.9,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
134827104,Lys-Leu-Val-Gly-Phe-amide,561.7,C28H47N7O5,"InChI=1S/C28H47N7O5/c1-17(2)14-22(34-26(38)20(30)12-8-9-13-29)27(39)35-24(18(3)4)28(40)32-16-23(36)33-21(25(31)37)15-19-10-6-5-7-11-19/h5-7,10-11,17-18,20-22,24H,8-9,12-16,29-30H2,1-4H3,(H2,31,37)(H,32,40)(H,33,36)(H,34,38)(H,35,39)/t20-,21-,22-,24-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CCCCN)N,URYKGDZQHDRRQL-CDNNERCOSA-N,1,0.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134827179,Trp-Arg-Trp-Trp-Trp-Trp-CONH2,1132.3,C62H65N15O7,"InChI=1S/C62H65N15O7/c63-44(24-34-29-68-45-17-6-1-12-39(34)45)57(80)73-50(22-11-23-67-62(65)66)58(81)75-53(27-37-32-71-48-20-9-4-15-42(37)48)60(83)77-54(28-38-33-72-49-21-10-5-16-43(38)49)61(84)76-52(26-36-31-70-47-19-8-3-14-41(36)47)59(82)74-51(55(78)56(64)79)25-35-30-69-46-18-7-2-13-40(35)46/h1-10,12-21,29-33,44,50-54,68-72H,11,22-28,63H2,(H2,64,79)(H,73,80)(H,74,82)(H,75,81)(H,76,84)(H,77,83)(H4,65,66,67)/t44-,50-,51-,52-,53-,54-/m0/s1",C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](CC9=CNC1=CC=CC=C19)C(=O)C(=O)N)N,QYMRQKJUPUKWKR-WOAIKHIASA-N,1,4.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134827238,Z-Asp(OMe)-Ile-Pro-Asp(OMe)-FMK,636.7,C30H41FN4O10,"InChI=1S/C30H41FN4O10/c1-5-18(2)26(29(41)35-13-9-12-22(35)28(40)32-20(23(36)16-31)14-24(37)43-3)34-27(39)21(15-25(38)44-4)33-30(42)45-17-19-10-7-6-8-11-19/h6-8,10-11,18,20-22,26H,5,9,12-17H2,1-4H3,(H,32,40)(H,33,42)(H,34,39)/t18-,20-,21-,22-,26-/m0/s1",CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC)C(=O)CF)NC(=O)[C@H](CC(=O)OC)NC(=O)OCC2=CC=CC=C2,DTXUXEOFBMXWEP-BPKYXHNXSA-N,3,1.7,NA,NA,NA,1,NA,1,1,NA,NA,NA,NA,100,NA,100,100,NA,3,3
134827239,Ac-Asp-Pro-Asp-Asn-Glu-Ala-Tyr-Glu-Met-Pro-Ser-Glu-Glu-Gly,1624.6,C66H93N15O31S,"InChI=1S/C66H93N15O31S/c1-30(69-56(102)35(13-17-48(88)89)72-60(106)40(25-46(67)85)77-61(107)41(26-51(94)95)78-63(109)44-6-5-22-81(44)66(112)42(27-52(96)97)70-31(2)83)54(100)76-39(24-32-8-10-33(84)11-9-32)59(105)73-37(15-19-50(92)93)58(104)75-38(20-23-113-3)65(111)80-21-4-7-45(80)64(110)79-43(29-82)62(108)74-36(14-18-49(90)91)57(103)71-34(12-16-47(86)87)55(101)68-28-53(98)99/h8-11,30,34-45,82,84H,4-7,12-29H2,1-3H3,(H2,67,85)(H,68,101)(H,69,102)(H,70,83)(H,71,103)(H,72,106)(H,73,105)(H,74,108)(H,75,104)(H,76,",C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)C,BQAOPQFZXAZTIP-JMNUVTIGSA-N,1,-8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
134827254,Asn-Ala-Ala-Ile-Arg-Ser,630.7,C25H46N10O9,"InChI=1S/C25H46N10O9/c1-5-11(2)18(35-20(39)13(4)31-19(38)12(3)32-21(40)14(26)9-17(27)37)23(42)33-15(7-6-8-30-25(28)29)22(41)34-16(10-36)24(43)44/h11-16,18,36H,5-10,26H2,1-4H3,(H2,27,37)(H,31,38)(H,32,40)(H,33,42)(H,34,41)(H,35,39)(H,43,44)(H4,28,29,30)/t11-,12-,13-,14-,15-,16-,18-/m0/s1",CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)N,PBWJPHJIXQLGHH-ZDXZYRICSA-N,1,-6.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
134827326,H2N-Leu-Pro-Phe-Phe-Asp-NH2,636.7,C33H44N6O7,"InChI=1S/C33H44N6O7/c1-20(2)16-23(34)33(46)39-15-9-14-27(39)32(45)38-26(18-22-12-7-4-8-13-22)31(44)37-25(17-21-10-5-3-6-11-21)30(43)36-24(29(35)42)19-28(40)41/h3-8,10-13,20,23-27H,9,14-19,34H2,1-2H3,(H2,35,42)(H,36,43)(H,37,44)(H,38,45)(H,40,41)/t23-,24-,25-,26-,27-/m0/s1",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N)N,GYSSFSKRJMKTBB-IRGGMKSGSA-N,3,-2.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134827519,Gly-Thr-Glu-Asp-Glu-Leu-Asp-Lys,905.9,C36H59N9O18,"InChI=1S/C36H59N9O18/c1-16(2)12-21(32(58)44-23(14-28(54)55)34(60)41-20(36(62)63)6-4-5-11-37)42-30(56)18(7-9-25(48)49)39-33(59)22(13-27(52)53)43-31(57)19(8-10-26(50)51)40-35(61)29(17(3)46)45-24(47)15-38/h16-23,29,46H,4-15,37-38H2,1-3H3,(H,39,59)(H,40,61)(H,41,60)(H,42,56)(H,43,57)(H,44,58)(H,45,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,62,63)/t17-,18+,19+,20+,21+,22+,23+,29+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CN)O,VPUMRBGSWFIQSH-PCGIQONBSA-N,1,-9.7,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
134827571,Cys-Leu-Pro-Phe-Phe-Asp,740.9,C36H48N6O9S,"InChI=1S/C36H48N6O9S/c1-21(2)16-27(40-31(45)24(37)20-52)35(49)42-15-9-14-29(42)34(48)39-26(18-23-12-7-4-8-13-23)32(46)38-25(17-22-10-5-3-6-11-22)33(47)41-28(36(50)51)19-30(43)44/h3-8,10-13,21,24-29,52H,9,14-20,37H2,1-2H3,(H,38,46)(H,39,48)(H,40,45)(H,41,47)(H,43,44)(H,50,51)/t24-,25-,26-,27-,28-,29-/m0/s1",CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CS)N,YAXJJVZYXIFYCH-AQRCPPRCSA-N,1,-1.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
134827655,Ala-Ala-Pro-Met-p-nitroanilide,508.6,C22H32N6O6S,"InChI=1S/C22H32N6O6S/c1-13(23)19(29)24-14(2)22(32)27-11-4-5-18(27)21(31)26-17(10-12-35-3)20(30)25-15-6-8-16(9-7-15)28(33)34/h6-9,13-14,17-18H,4-5,10-12,23H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t13-,14-,17-,18-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])N,XNTNHYLNJTWETI-USJZOSNVSA-N,1,0.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
134827676,Ala-Ala-Asn-Cys-Lys,505.6,C19H35N7O7S,"InChI=1S/C19H35N7O7S/c1-9(21)15(28)23-10(2)16(29)25-12(7-14(22)27)17(30)26-13(8-34)18(31)24-11(19(32)33)5-3-4-6-20/h9-13,34H,3-8,20-21H2,1-2H3,(H2,22,27)(H,23,28)(H,24,31)(H,25,29)(H,26,30)(H,32,33)/t9-,10-,11-,12-,13-/m0/s1",C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)N,ZKIFIEHUFVTILB-VLJOUNFMSA-N,1,-5.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
134843996,"(2R)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-2,7-dimethyl-2H-1-benzopyran-5-ol",326.5,C22H30O2,"InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/t22-/m1/s1",CC1=CC(=C2C=C[C@@](OC2=C1)(C)CCC=C(C)CCC=C(C)C)O,WQOSNKWCIQZRGH-JOCHJYFZSA-N,3,6.7,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,NA,NA,1,1
134990143,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41?,52?,53",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-CDULMFKLSA-N,0,-3.9,10,12,NA,2,NA,6,NA,NA,616,740,NA,123,NA,370,NA,NA,4,30
135121972,"(9E)-16-Chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2?,5-3+",CC1CC2C(O2)/C=C/C=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-FWXDBXGDSA-N,5,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
135122009,r(+)-8-Hydroxy-2-(di-n-propylamino) tetralin,247.38,C16H25NO,"InChI=1S/C16H25NO/c1-3-12-17(16(18)4-2)15-11-7-9-13-8-5-6-10-14(13)15/h7,9,11,16,18H,3-6,8,10,12H2,1-2H3/t16-/m1/s1",CCCN(C1=CC=CC2=C1CCCC2)[C@@H](CC)O,UROJVEWKYZWQCT-MRXNPFEDSA-N,1,4.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
135381565,Unii-JS88RK5noi,213.22,C11H13F2NO,"InChI=1S/C11H13F2NO/c1-15-11(5-6-14-7-11)8-3-2-4-9(12)10(8)13/h2-4,14H,5-7H2,1H3/t11-/m1/s1",CO[C@@]1(CCNC1)C2=C(C(=CC=C2)F)F,LJNFYMMXCXGFCP-LLVKDONJSA-N,4,1.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
135390813,"Furan, 3-(4,8,12-trimethyltridecyl)-",292.5,C20H36O,"InChI=1S/C20H36O/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-16-20/h14-19H,5-13H2,1-4H3/t18-,19-/m1/s1",C[C@@H](CCCC1=COC=C1)CCC[C@H](C)CCCC(C)C,CHZUUUHGNBICAM-RTBURBONSA-N,3,8.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
135391135,"(1R,3S)-5-[(2Z)-2-[(1R,3As,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11-,22-12?/t19-,23-,24-,25+,26+,27-/m1/s1",C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C/C=C3C[C@H](C[C@@H](C3=C)O)O)C,OFHCOWSQAMBJIW-BLLHMRGJSA-N,6,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
135391139,"[(7R,9E,11S,12R,13S,14R,15R,16S,17S,18R,19E,21Z)-2,15,17,36-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22,30-octamethyl-6,23-dioxo-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaen-13-yl] acetate",785.9,C43H51N3O11,"InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22-,23+,24-,27+,35+,36-,39-,43-/m1/s1",C[C@@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C,NZCRJKRKKOLAOJ-WSTNJLQSSA-N,8,6.9,1,1,NA,3,NA,2,1,NA,55,55,NA,164,NA,109,55,NA,5,8
135391144,"(1S,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,20R,21R,24S)-6'-[(2S)-Butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14?/t25-,26-,28-,30-,31-,33+,34-,35+,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C4CO[C@H]5[C@@]4([C@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\\C)C,AZSNMRSAGSSBNP-XTMCYPOKSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
135391165,"2-[(4R,5R,6S,7R,9R,10R,11E,16R)-6-[(2R,3S,4S,5R,6S)-5-[(2R,4S,5R,6R)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12?,16-14+/t24-,25-,26+,27+,28-,29+,30+,31-,32+,34+,35-,36+,37+,38+,39+,40-,41-,42-,43+/m1/s1",C[C@@H]1CC=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@@H]([C@@H](CC(=O)O1)O)OC)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)O[C@@H]3C[C@]([C@@H]([C@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@@H](O4)C)N(C)C,ACTOXUHEUCPTEW-QTKFNTAMSA-N,9,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
135391167,"(1R,4E,5'R,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18Z,20Z,22R,25S,27S,28S,29R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13-,17-15-,21-18+/t25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,38-,40-,41-,42+,44-,45-/m1/s1",CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@@]3(O2)CC[C@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C\\C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-PNZMTSLHSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
135391785,"1-(4-(1h-Phenanthro[9,10-d]imidazol-2-yl)phenyl) but-3-en-1-amine",363.5,C25H21N3,"InChI=1S/C25H21N3/c1-2-7-22(26)16-12-14-17(15-13-16)25-27-23-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24(23)28-25/h2-6,8-15,22H,1,7,26H2,(H,27,28)",C=CCC(C1=CC=C(C=C1)C2=NC3=C(N2)C4=CC=CC=C4C5=CC=CC=C53)N,YBCVKYFASPRQAW-UHFFFAOYSA-N,1,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135398499,Otssp167,487.4,C25H28Cl2N4O2,"InChI=1S/C25H28Cl2N4O2/c1-14(32)18-12-28-22-9-8-21(16-10-19(26)25(33)20(27)11-16)30-24(22)23(18)29-17-6-4-15(5-7-17)13-31(2)3/h8-12,15,17,33H,4-7,13H2,1-3H3,(H,28,29)",CC(=O)C1=CN=C2C=CC(=NC2=C1NC3CCC(CC3)CN(C)C)C4=CC(=C(C(=C4)Cl)O)Cl,DKZYXHCYPUVGAF-UHFFFAOYSA-N,10,5.6,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
135398501,Akt inhibitor VIII,551.6,C34H29N7O,"InChI=1S/C34H29N7O/c42-34-39-26-8-4-5-9-31(26)41(34)25-14-16-40(17-15-25)20-22-10-12-24(13-11-22)33-32(23-6-2-1-3-7-23)37-29-18-27-28(36-21-35-27)19-30(29)38-33/h1-13,18-19,21,25,38H,14-17,20H2,(H,39,42)",C1CN(CCC1N2C3=CC=CC=C3NC2=O)CC4=CC=C(C=C4)C5=C(N=C6C=C7C(=NC=N7)C=C6N5)C8=CC=CC=C8,IWCQHVUQEFDRIW-UHFFFAOYSA-N,8,4.3,1,NA,NA,NA,NA,1,NA,NA,75,NA,NA,NA,NA,75,NA,NA,2,2
135398505,Meso-Tetrakis(2-N-methylpyridyl)porphine,678.8,C44H38N8,"InChI=1S/C44H37N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1",C[N+]1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=[N+](C=C7)C)C8=CC=[N+](C=C8)C)C=C4)C9=CC=[N+](C=C9)C)N3,ABCGFHPGHXSVKI-UHFFFAOYSA-O,7,6.7,2,NA,NA,2,NA,4,NA,NA,148,NA,NA,134,NA,268,NA,NA,3,8
135398513,Acyclovir,225.2,C8H11N5O3,"InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)",C1=NC2=C(N1COCCO)N=C(NC2=O)N,MKUXAQIIEYXACX-UHFFFAOYSA-N,16,-1.9,15,11,1,NA,1,9,1,NA,637,467,42,NA,42,382,42,NA,6,38
135398515,N-[(2-Hydroxy-1-naphthyl)methylene]-2-thiophenesulfonamide,317.4,C15H11NO3S2,"InChI=1S/C15H11NO3S2/c17-14-8-7-11-4-1-2-5-12(11)13(14)10-16-21(18,19)15-6-3-9-20-15/h1-10,17H/b16-10+",C1=CC=C2C(=C1)C=CC(=C2/C=N/S(=O)(=O)C3=CC=CS3)O,TVIVJHZHPKNDAQ-MHWRWJLKSA-N,8,3.7,3,NA,1,1,NA,2,NA,NA,225,NA,75,75,NA,150,NA,NA,4,7
135398516,Osi-027,406.4,C21H22N6O3,"InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12,25H,5-8H2,1H3,(H,28,29)(H2,22,23,24)",COC1=CC=CC2=C1NC(=C2)C3=C4C(=NC=NN4C(=N3)C5CCC(CC5)C(=O)O)N,JROFGZPOBKIAEW-UHFFFAOYSA-N,10,2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
135398520,"(E)-3-(3-Bromo-4,5-dihydroxyphenyl)-N-(3,4,5-trihydroxybenzyl)prop-2-enethioamide",412.3,C16H14BrNO5S,"InChI=1S/C16H14BrNO5S/c17-10-3-8(4-11(19)15(10)22)1-2-14(24)18-7-9-5-12(20)16(23)13(21)6-9/h1-6,19-23H,7H2,(H,18,24)/b2-1+",C1=C(C=C(C(=C1O)O)O)CNC(=S)/C=C/C2=CC(=C(C(=C2)Br)O)O,NIPUPOUEGOSAAO-OWOJBTEDSA-N,5,2.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
135398522,Leucettine L41,307.3,C17H13N3O3,"InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-9H,10H2,(H2,18,19,20,21)/b13-8-",C1OC2=C(O1)C=C(C=C2)/C=C\\3/C(=O)NC(=N3)NC4=CC=CC=C4,PGPHHJBZEGSUNE-JYRVWZFOSA-N,8,2.5,8,NA,NA,NA,NA,2,NA,NA,688,NA,NA,NA,NA,172,NA,NA,2,10
135398549,"Benzenesulfonic acid, 4,4',4'',4'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-, tetrasodium salt",935,C44H30N4O12S4,"InChI=1S/C44H30N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)",C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)O)C8=CC=C(C=C8)S(=O)(=O)O)C=C4)C9=CC=C(C=C9)S(=O)(=O)O)N3)S(=O)(=O)O,PBHVCRIXMXQXPD-UHFFFAOYSA-N,11,5.4,1,NA,3,NA,NA,NA,NA,NA,67,NA,200,NA,NA,NA,NA,NA,2,4
135398559,Levoleucovorin,473.4,C20H23N7O7,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1",C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,VVIAGPKUTFNRDU-STQMWFEESA-N,13,-1.2,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,57,57,NA,2,2
135398561,Levomefolic acid,459.5,C20H25N7O6,"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1",CN1[C@H](CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,ZNOVTXRBGFNYRX-STQMWFEESA-N,13,-0.5,20,12,NA,3,NA,10,NA,NA,1148,689,NA,172,NA,574,NA,NA,4,45
135398565,8-Oxo-dgtp,523.179,C10H16N5O14P3,"InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,BUZOGVVQWCXXDP-VPENINKCSA-N,6,-6.4,2,NA,1,3,NA,10,1,NA,142,NA,71,213,NA,708,71,NA,5,17
135398570,Cyclic guanosine monophosphate,345.21,C10H12N5O7P,"InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,ZOOGRGPOEVQQDX-UUOKFMHZSA-N,12,-3.4,194,29,45,92,NA,256,18,2,7542,1127,1749,3577,NA,9952,700,78,7,636
135398579,Sepiapterin,237.22,C9H11N5O3,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1",C[C@@H](C(=O)C1=NC2=C(NC1)N=C(NC2=O)N)O,VPVOXUSPXFPWBN-VKHMYHEASA-N,10,-2,1,1,NA,7,NA,1,2,NA,66,66,NA,462,NA,66,132,NA,5,12
135398581,Molybdopterin,395.4,C10H14N5O6PS2,"InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1",C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O,HPEUEJRPDGMIMY-IFQPEPLCSA-N,6,-2.9,2,1,1,NA,NA,20,1,NA,147,64,64,NA,NA,1279,64,NA,5,25
135398592,2'-Deoxyguanosine,267.24,C10H13N5O4,"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO)O,YKBGVTZYEHREMT-KVQBGUIXSA-N,12,-0.9,12,NA,1,5,NA,27,1,NA,651,NA,54,271,NA,1465,54,NA,5,46
135398593,2'-Deoxyinosine,252.23,C10H12N4O4,"InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O,VGONTNSXDCQUGY-RRKCRQDMSA-N,9,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
135398597,2'-Deoxyguanosine 5'-monophosphate,347.22,C10H14N5O7P,"InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O,LTFMZDNNPPEQNG-KVQBGUIXSA-N,10,-3,1,NA,NA,1,NA,3,NA,NA,68,NA,NA,67,NA,200,NA,NA,3,5
135398599,2'-Deoxyguanosine-5'-triphosphate,507.18,C10H16N5O13P3,"InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O,HAAZLUGHYHWQIW-KVQBGUIXSA-N,10,-5.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
135398601,"2,5-Diamino-6-hydroxy-4-(5-phosphoribosylamino)pyrimidine",353.23,C9H16N5O8P,"InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/t2-,4-,5-,8-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=N2)N)N)O)O)OP(=O)(O)O,OCLCLRXKNJCOJD-UMMCILCDSA-N,6,-4.7,1,NA,1,2,NA,2,NA,NA,79,NA,79,157,NA,157,NA,NA,4,6
135398602,"7,8-Dihydroneopterin",255.23,C9H13N5O4,"InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1",C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O,YQIFAMYNGGOTFB-XINAWCOVSA-N,9,-3.3,NA,NA,NA,1,NA,4,2,NA,NA,NA,NA,72,NA,287,143,NA,3,7
135398604,Dihydrofolic acid,443.4,C19H21N7O6,"InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1",C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,OZRNSSUDZOLUSN-LBPRGKRZSA-N,11,-0.9,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,189,NA,NA,1,3
135398610,Dihydroneopterin triphosphate,495.17,C9H16N5O13P3,"InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/t4-,6+/m1/s1",C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,DGGUVLXVLHAAGT-XINAWCOVSA-N,8,-6.5,1,NA,NA,NA,NA,NA,1,NA,80,NA,NA,NA,NA,NA,80,NA,2,2
135398619,Guanosine-5'-diphosphate,443.2,C10H15N5O11P2,"InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,QGWNDRXFNXRZMB-UUOKFMHZSA-N,12,-4.6,1,NA,NA,3,NA,1,NA,NA,63,NA,NA,188,NA,63,NA,NA,3,5
135398627,Guanosine diphosphate mannose,605.3,C16H25N5O16P2,"InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N,MVMSCBBUIHUTGJ-GDJBGNAASA-N,7,-6.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,1,1
135398631,Guanosine-5'-monophosphate,363.22,C10H14N5O8P,"InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N,RQFCJASXJCIDSX-UUOKFMHZSA-N,13,-3.5,36,3,5,16,NA,52,3,NA,1650,138,229,733,NA,2384,138,NA,6,115
135398633,Guanosine-5'-triphosphate,523.179,C10H16N5O14P3,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,XKMLYUALXHKNFT-UUOKFMHZSA-N,13,-5.7,119,13,18,177,2,151,39,2,4877,533,738,7254,82,6188,1598,82,8,521
135398634,Guanine,151.13,C5H5N5O,"InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)",C1=NC2=C(N1)C(=O)NC(=N2)N,UYTPUPDQBNUYGX-UHFFFAOYSA-N,14,-1.1,65,24,132,32,NA,206,16,1,2767,1022,5620,1362,NA,8770,681,43,7,476
135398635,Guanosine,283.24,C10H13N5O5,"InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,NYHBQMYGNKIUIF-UUOKFMHZSA-N,13,-1.9,45,7,14,48,NA,67,5,1,2147,334,668,2290,NA,3197,239,48,7,187
135398637,"Guanosine-5',3'-tetraphosphate",603.16,C10H17N5O17P4,"InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N,BUFLLCUFNHESEH-UUOKFMHZSA-N,7,-6.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
135398638,Hypoxanthine,136.11,C5H4N4O,"InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)",C1=NC2=C(N1)C(=O)NC=N2,FDGQSTZJBFJUBT-UHFFFAOYSA-N,13,-0.5,34,9,6,21,NA,39,7,1,1535,406,271,948,NA,1761,316,45,7,117
135398640,Inosinic acid,348.21,C10H13N4O8P,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O,GRSZFWQUAKGDAV-KQYNXXCUSA-N,14,-3,10,1,NA,3,NA,6,NA,NA,527,53,NA,158,NA,316,NA,NA,4,20
135398641,Inosine,268.23,C10H12N4O5,"InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,UGQMRVRMYYASKQ-KQYNXXCUSA-N,15,-1.3,20,3,7,28,NA,36,3,1,1011,152,354,1415,NA,1819,152,51,7,98
135398643,Inosine triphosphate,508.17,C10H15N4O14P3,"InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O,HAEJPQIATWHALX-KQYNXXCUSA-N,10,-5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
135398645,"(6R)-5,10-Methylenetetrahydrofolate",457.4,C20H23N7O6,"InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13+/m1/s1",C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O,QYNUQALWYRSVHF-OLZOCXBDSA-N,8,-0.5,7,8,NA,8,NA,8,3,NA,399,456,NA,456,NA,456,171,NA,5,34
135398646,1-Methyladenine,149.15,C6H7N5,"InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)",CN1C=NC2=C(C1=N)NC=N2,SATCOUWSAZBIJO-UHFFFAOYSA-N,8,-0.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
135398651,Inosine diphosphate,428.19,C10H14N4O11P2,"InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O,JPXZQMKKFWMMGK-KQYNXXCUSA-N,10,-4,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,NA,NA,NA,1,2
135398652,"5,10-Methylene-THF",457.4,C20H23N7O6,"InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13?/m1/s1",C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)O)C(=O)O,QYNUQALWYRSVHF-PZORYLMUSA-N,8,-0.5,9,8,NA,8,NA,9,3,NA,512,455,NA,455,NA,512,171,NA,5,37
135398654,Sapropterin,241.25,C9H15N5O3,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1",C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O,FNKQXYHWGSIFBK-RPDRRWSUSA-N,13,-1.9,26,8,1,112,2,44,51,NA,1319,406,51,5682,101,2232,2587,NA,7,244
135398655,GDP-beta-L-fucose,589.3,C16H25N5O15P2,"InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1",C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O,LQEBEXMHBLQMDB-JGQUBWHWSA-N,7,-5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
135398658,Folic acid,441.4,C19H19N7O6,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1",C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,OVBPIULPVIDEAO-LBPRGKRZSA-N,18,-1.1,544,529,14,169,3,307,18,7,18373,17866,473,5708,101,10368,608,236,8,1591
135398660,Pterin,163.14,C6H5N5O,"InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)",C1=CN=C2C(=N1)C(=O)NC(=N2)N,HNXQXTQTPAJEJL-UHFFFAOYSA-N,12,-1.4,2,NA,NA,5,NA,8,4,NA,124,NA,NA,311,NA,497,249,NA,4,19
135398661,3-Methyladenine,149.15,C6H7N5,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)",CN1C=NC(=N)C2=C1N=CN2,ZPBYVFQJHWLTFB-UHFFFAOYSA-N,12,-0.2,60,4,8,63,NA,148,12,1,2862,191,382,3005,NA,7061,572,48,7,296
135398663,"3',5'-Cyclic IMP",330.19,C10H11N4O7P,"InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CNC4=O)O)OP(=O)(O1)O,DMJWGQPYNRPLGA-KQYNXXCUSA-N,5,-2.8,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,NA,NA,NA,NA,1,1
135398670,Queuine,277.28,C12H15N5O3,"InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1",C1=C[C@@H]([C@@H]([C@H]1NCC2=CNC3=C2C(=O)NC(=N3)N)O)O,WYROLENTHWJFLR-ACLDMZEESA-N,8,-2.4,1,NA,NA,1,NA,1,NA,NA,73,NA,NA,73,NA,73,NA,NA,3,3
135398675,5'-Guanosine-diphosphate-monothiophosphate,539.25,C10H16N5O13P3S,"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,XOFLBQFBSOEHOG-UUOKFMHZSA-N,7,-4,18,2,1,12,NA,3,NA,NA,958,106,53,639,NA,160,NA,NA,5,36
135398679,7-Methylguanine,165.15,C6H7N5O,"InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)",CN1C=NC2=C1C(=O)NC(=N2)N,FZWGECJQACGGTI-UHFFFAOYSA-N,11,-1.1,1,NA,1,1,NA,NA,1,NA,63,NA,63,63,NA,NA,63,NA,4,4
135398687,Dihydrobiopterin,239.23,C9H13N5O3,"InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1",C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O,FEMXZDUTFRTWPE-DZSWIPIPSA-N,9,-2.2,1,NA,NA,6,NA,3,1,NA,68,NA,NA,406,NA,203,68,NA,4,11
135398699,Pteroylpoly-gamma-glutamate,699.6,C29H33N9O12,"InChI=1S/C29H33N9O12/c30-29-37-23-22(26(46)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(44)35-17(27(47)48)5-8-19(39)34-16(6-9-20(40)41)25(45)36-18(28(49)50)7-10-21(42)43/h1-4,12,16-18,31H,5-11H2,(H,34,39)(H,35,44)(H,36,45)(H,40,41)(H,42,43)(H,47,48)(H,49,50)(H3,30,32,37,38,46)/t16?,17-,18?/m0/s1",C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,PRARWMPSYXQMIX-ADKAHSJRSA-N,4,-2.6,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
135398708,"N-(2,4-Diamino-6-hydroxypyrimidin-5-yl)-N-methylformamide",183.17,C6H9N5O2,"InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13)",CN(C=O)C1=C(N=C(NC1=O)N)N,CGWDNAFNQOBSCK-UHFFFAOYSA-N,5,-2.2,3,1,NA,2,NA,3,1,1,227,76,NA,151,NA,227,76,76,6,11
135398712,Pheophytin a,871.2,C55H74N4O5,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1",CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C,FDHFJXKRMIVNCQ-OSIZZBRKSA-N,8,11.7,7,1,1,1,NA,13,NA,NA,310,44,54,44,NA,576,NA,NA,5,23
135398713,"Methyl (21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30?,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51?/m1/s1",CCC1=C2C=C3C(=C4C(=O)C(C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-WWOGMQFQSA-N,0,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135398721,D-(+)-Neopterin,253.22,C9H11N5O4,"InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m1/s1",C1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H]([C@@H](CO)O)O,BMQYVXCPAOLZOK-XINAWCOVSA-N,7,-3.5,36,32,6,14,1,41,11,1,1768,1572,295,688,49,2014,540,49,8,142
135398729,L-Biopterin,237.22,C9H11N5O3,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)",CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O,LHQIJBMDNUYRAM-UHFFFAOYSA-N,7,-2.4,14,4,NA,29,2,6,22,NA,832,238,NA,1723,119,357,1307,NA,6,77
135398731,5'-Guanylylmethylenediphosphonate,521.21,C11H18N5O13P3,"InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N=C(NC2=O)N,PHBDHXOBFUBCJD-KQYNXXCUSA-N,6,-5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
135398735,Rifampicin,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C,JQXXHWHPUNPDRT-WLSIYKJHSA-N,16,4.9,40,16,1,24,NA,31,8,2,1476,590,37,885,NA,1144,295,74,7,122
135398737,Clozapine,326.8,C18H19ClN4,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,QZUDBNBUXVUHMW-UHFFFAOYSA-N,15,3.1,67,153,25,378,43,53,222,37,2770,6326,1034,15629,1778,2191,9179,1530,8,978
135398738,DTIC-Dome,182.18,C6H10N6O,"InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H2,7,13)(H,8,9)/b11-10+",CN(C)/N=N/C1=C(NC=N1)C(=O)N,FDKXTQMXEQVLRF-ZHACJKMWSA-N,14,-0.6,NA,1,NA,1,NA,NA,NA,NA,NA,48,NA,48,NA,NA,NA,NA,2,2
135398739,Didanosine,236.23,C10H12N4O3,"InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1",C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=CNC3=O,BXZVVICBKDXVGW-NKWVEPMBSA-N,15,-1.2,NA,9,NA,NA,NA,NA,NA,NA,NA,473,NA,NA,NA,NA,NA,NA,1,9
135398740,Ganciclovir,255.23,C9H13N5O4,"InChI=1S/C9H13N5O4/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)",C1=NC2=C(N1COC(CO)CO)N=C(NC2=O)N,IRSCQMHQWWYFCW-UHFFFAOYSA-N,16,-2.5,4,3,2,2,NA,13,1,NA,174,130,87,87,NA,565,43,NA,6,25
135398742,Valacyclovir,324.34,C13H20N6O4,"InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1",CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N,HDOVUKNUBWVHOX-QMMMGPOBSA-N,15,-0.9,6,5,NA,1,NA,1,NA,NA,325,271,NA,54,NA,54,NA,NA,4,13
135398743,Rifabutin,847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C,ZWBTYMGEBZUQTK-PVLSIAFMSA-N,15,4.7,NA,1,1,2,NA,6,NA,NA,NA,54,54,107,NA,321,NA,NA,4,10
135398744,Sildenafil,474.6,C22H30N6O4S,"InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)",CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C,BNRNXUUZRGQAQC-UHFFFAOYSA-N,16,1.5,31,9,3,25,NA,36,4,NA,1384,402,134,1116,NA,1607,179,NA,6,108
135398745,Olanzapine,312.4,C17H20N4S,"InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3",CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C,KVWDHTXUZHCGIO-UHFFFAOYSA-N,16,2.9,121,258,37,108,26,39,152,24,5153,10987,1576,4599,1107,1661,6473,1022,8,765
135398747,Pralidoximum,137.16,C7H9N2O,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",C[N+]1=CC=CC=C1/C=N/O,JBKPUQTUERUYQE-UHFFFAOYSA-O,13,1,9,1,NA,NA,NA,8,1,NA,521,58,NA,NA,NA,463,63,NA,4,19
135398748,Penciclovir,253.26,C10H15N5O3,"InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)",C1=NC2=C(N1CCC(CO)CO)N=C(NC2=O)N,JNTOCHDNEULJHD-UHFFFAOYSA-N,16,-1.9,1,NA,NA,NA,NA,1,NA,NA,63,NA,NA,NA,NA,63,NA,NA,2,2
135398752,Oxypurinol,152.11,C5H4N4O2,"InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)",C1=NNC2=C1C(=O)NC(=O)N2,HXNFUBHNUDHIGC-UHFFFAOYSA-N,13,-0.9,2,NA,1,NA,NA,1,NA,NA,122,NA,61,NA,NA,61,NA,NA,3,4
135399235,Zaprinast,271.27,C13H13N5O2,"InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)",CCCOC1=CC=CC=C1C2=NC3=NNN=C3C(=O)N2,REZGGXNDEMKIQB-UHFFFAOYSA-N,13,1.6,1,NA,NA,4,NA,3,2,NA,62,NA,NA,248,NA,186,124,NA,4,10
135399369,Hydroxybenzotriazole,135.12,C6H5N3O,"InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)",C1=CC2=NNN=C2C(=C1)O,JMTMSDXUXJISAY-UHFFFAOYSA-N,7,0.7,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
135399895,Diacetyldioxime,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3/b5-3+,6-4+",C/C(=N\\O)/C(=N/O)/C,JGUQDUKBUKFFRO-GGWOSOGESA-N,6,0.1,1,NA,NA,NA,NA,1,1,NA,72,NA,NA,NA,NA,72,72,NA,3,3
135400182,Raltitrexed,458.5,C21H22N4O6S,"InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1",CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1,IVTVGDXNLFLDRM-HNNXBMFYSA-N,15,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,1,1
135400185,"5,10-Methylenetetrahydrofolic acid",457.4,C20H23N7O6,"InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12?,13-/m0/s1",C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)O,QYNUQALWYRSVHF-ABLWVSNPSA-N,9,-0.5,8,10,NA,10,NA,8,4,NA,439,548,NA,548,NA,439,219,NA,5,40
135400189,Vardenafil,488.6,C23H32N6O4S,"InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)",CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C,SECKRCOLJRRGGV-UHFFFAOYSA-N,15,2.5,7,1,1,1,NA,3,NA,NA,396,57,57,57,NA,170,NA,NA,5,13
135400190,"6-(4-Methoxyphenyl)-2-methyl-7H-imidazo[1,2-a]pyrazin-3-one",255.27,C14H13N3O2,"InChI=1S/C14H13N3O2/c1-9-14(18)17-8-12(15-7-13(17)16-9)10-3-5-11(19-2)6-4-10/h3-8,18H,1-2H3",CC1=C(N2C=C(N=CC2=N1)C3=CC=C(C=C3)OC)O,QHIMEFKYTNKHCI-UHFFFAOYSA-N,5,2.7,2,NA,NA,3,NA,4,NA,NA,167,NA,NA,251,NA,289,NA,NA,3,9
135400298,N'-[4-(Diethylamino)-2-hydroxybenzylidene]isonicotinohydrazide,312.37,C17H20N4O2,"InChI=1S/C17H20N4O2/c1-3-21(4-2)15-6-5-14(16(22)11-15)12-19-20-17(23)13-7-9-18-10-8-13/h5-12,22H,3-4H2,1-2H3,(H,20,23)/b19-12+",CCN(CC)C1=CC(=C(C=C1)/C=N/NC(=O)C2=CC=NC=C2)O,GWQPCBPAOAFXSJ-XDHOZWIPSA-N,7,2.3,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
135400627,Guanosine triphos-phate,523.179,C10H16N5O14P3,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)",C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N,XKMLYUALXHKNFT-UHFFFAOYSA-N,4,-5.7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
135401234,Syringaldazine,360.4,C18H20N2O6,"InChI=1S/C18H20N2O6/c1-23-13-5-11(6-14(24-2)17(13)21)9-19-20-10-12-7-15(25-3)18(22)16(8-12)26-4/h5-10,21-22H,1-4H3/b19-9+,20-10+",COC1=CC(=CC(=C1O)OC)/C=N/N=C/C2=CC(=C(C(=C2)OC)O)OC,YARKTHNUMGKMGS-LQGKIZFRSA-N,9,2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
135401907,Allopurinol,136.11,C5H4N4O,"InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)",C1=NNC2=C1C(=O)NC=N2,OFCNXPDARWKPPY-UHFFFAOYSA-N,16,-0.7,11,14,2,9,NA,19,2,NA,489,622,89,400,NA,844,89,NA,6,57
135402009,5-Formyltetrahydrofolate,473.4,C20H23N7O7,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)",C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,VVIAGPKUTFNRDU-UHFFFAOYSA-N,14,-1.2,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,60,60,NA,2,2
135402010,5-Methyltetrahydrofolic acid,459.5,C20H25N7O6,"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)",CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,ZNOVTXRBGFNYRX-UHFFFAOYSA-N,9,-0.5,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,NA,NA,NA,2,3
135402011,"7,8-Dihydro-L-biopterin",239.23,C9H13N5O3,"InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)",CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O,FEMXZDUTFRTWPE-UHFFFAOYSA-N,4,-2.2,1,NA,NA,4,NA,2,1,NA,70,NA,NA,278,NA,139,70,NA,4,8
135402013,GDP-fucose,589.3,C16H25N5O15P2,"InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)",CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O,LQEBEXMHBLQMDB-UHFFFAOYSA-N,3,-5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,1,1
135402024,"7,8-Dihydro-D-neopterin",255.23,C9H13N5O4,"InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)",C1C(=NC2=C(N1)N=C(NC2=O)N)C(C(CO)O)O,YQIFAMYNGGOTFB-UHFFFAOYSA-N,5,-3.3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,1,1
135402035,Ppgpp,603.16,C10H17N5O17P4,"InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)",C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N,BUFLLCUFNHESEH-UHFFFAOYSA-N,4,-6.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
135402036,Polyinosinic acid,348.21,C10H13N4O8P,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)",C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O,GRSZFWQUAKGDAV-UHFFFAOYSA-N,5,-3,7,1,NA,2,NA,2,NA,NA,412,59,NA,118,NA,118,NA,NA,4,12
135402045,Tetrahydrobiopterin,241.25,C9H15N5O3,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)",CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O,FNKQXYHWGSIFBK-UHFFFAOYSA-N,9,-1.9,25,8,1,105,2,40,49,NA,1277,409,51,5364,102,2044,2503,NA,7,230
135402056,"1,1-Bis(2-aminoethyl)-2-hydroxy-3-oxotriazane",163.18,C4H13N5O2,"InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2/b9-7-",C(CN(CCN)/[N+](=N/O)/[O-])N,YNRCBOXEDICOIX-CLFYSBASSA-N,8,-1.4,1,NA,NA,3,NA,9,NA,NA,63,NA,NA,190,NA,570,NA,NA,3,13
135403630,(+-)-Carbovir,247.25,C11H13N5O2,"InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)",C1C(C=CC1N2C=NC3=C2N=C(NC3=O)N)CO,XSSYCIGJYCVRRK-UHFFFAOYSA-N,8,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
135403648,Leucovorin,473.4,C20H23N7O7,"InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1",C1C(N(C2=C(N1)N=C(NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,VVIAGPKUTFNRDU-ABLWVSNPSA-N,15,-1.2,11,12,NA,5,NA,11,3,NA,463,505,NA,210,NA,463,126,NA,5,42
135403657,Phosphoaminophosphonic acid-guanylate ester,522.2,C10H17N6O13P3,"InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N,UQABYHGXWYXDTK-UUOKFMHZSA-N,8,-6,18,3,1,7,NA,2,2,NA,1025,171,57,399,NA,114,114,NA,6,33
135403659,Biopterin,237.22,C9H11N5O3,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m0/s1",C[C@@H]([C@@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O,LHQIJBMDNUYRAM-DZSWIPIPSA-N,9,-2.4,14,4,NA,29,2,6,22,NA,830,237,NA,1718,119,356,1304,NA,6,77
135403802,Hematein,300.26,C16H12O6,"InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2",C1C2=CC(=C(C=C2C3=C4C=CC(=O)C(=C4OCC31O)O)O)O,HNNSUZPWERIYIL-UHFFFAOYSA-N,9,-0.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,1,1
135403804,"2-Amino-9-[(4S,5R)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one",267.24,C10H13N5O4,"InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6?/m0/s1",C1[C@@H]([C@H](OC1N2C=NC3=C2N=C(NC3=O)N)CO)O,YKBGVTZYEHREMT-YRZWDFBDSA-N,5,-0.9,4,NA,NA,1,NA,7,1,NA,249,NA,NA,62,NA,436,62,NA,4,13
135404161,"2,3-Di(hydroxyimino)butane",116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3/b5-3-,6-4+",C/C(=N\\O)/C(=N\\O)/C,JGUQDUKBUKFFRO-CIIODKQPSA-N,6,0.1,1,NA,NA,NA,NA,1,1,NA,73,NA,NA,NA,NA,73,73,NA,3,3
135406132,"2-Amino-9-pentofuranosyl-7,9-dihydro-1H-purine-6,8-dione",299.24,C10H13N5O6,"InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)",C(C1C(C(C(O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O,FPGSEBKFEJEOSA-UHFFFAOYSA-N,7,-3.6,5,NA,NA,NA,NA,5,NA,NA,370,NA,NA,NA,NA,370,NA,NA,2,10
135406869,"6-Hydroxy-2,4,5-triaminopyrimidine",141.13,C4H7N5O,"InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)",C1(=C(N=C(NC1=O)N)N)N,SYEYEGBZVSWYPK-UHFFFAOYSA-N,12,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
135406870,"5-Hydroxy-2,4-dimethylthiophen-3-one",144.19,C6H8O2S,"InChI=1S/C6H8O2S/c1-3-5(7)4(2)9-6(3)8/h4,7H,1-2H3",CC1C(=C(C(=O)S1)C)O,OROGUZVNAFJPHA-UHFFFAOYSA-N,4,0.9,4,NA,NA,NA,NA,6,NA,NA,274,NA,NA,NA,NA,411,NA,NA,2,10
135407175,8-Hydroxyguanosine,299.24,C10H13N5O6,"InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O,FPGSEBKFEJEOSA-UMMCILCDSA-N,9,-3.6,26,6,4,10,NA,32,2,2,1669,385,257,642,NA,2054,128,128,7,82
135407446,Pheophytin b,885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30+,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1",CCC\\1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C/O)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-KMFDAVQUSA-N,5,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135408511,Prodigiosin,323.4,C20H25N3O,"InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12+",CCCCCC1=C(NC(=C1)/C=C/2\\C(=CC(=N2)C3=CC=CN3)OC)C,SHUNBVWMKSXXOM-XDHOZWIPSA-N,9,4.5,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
135408752,Zincon,440.4,C20H16N4O6S,"InChI=1S/C20H16N4O6S/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27/h1-12,22,25H,(H,26,27)(H,28,29,30)/b23-21?,24-19-",C1=CC=C(C=C1)/C(=N/NC2=C(C=CC(=C2)S(=O)(=O)O)O)/N=NC3=CC=CC=C3C(=O)O,OWQUYBAASOSGNO-CDNKMLFNSA-N,9,3.7,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
135408753,4-Hydroxyquinazoline,146.15,C8H6N2O,"InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)",C1=CC=C2C(=C1)C(=O)NC=N2,QMNUDYFKZYBWQX-UHFFFAOYSA-N,14,0.7,2,NA,NA,2,NA,3,NA,NA,140,NA,NA,140,NA,210,NA,NA,3,7
135408763,"2,4-Diamino-6-hydroxypyrimidine",126.12,C4H6N4O,"InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)",C1=C(N=C(NC1=O)N)N,SWELIMKTDYHAOY-UHFFFAOYSA-N,12,-1.8,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,218,NA,NA,NA,NA,1,3
135408793,"1,2,3-Benzotriazin-4(1H)-one",147.13,C7H5N3O,"InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)",C1=CC=C2C(=C1)C(=O)NN=N2,DMSSTTLDFWKBSX-UHFFFAOYSA-N,11,1.4,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
135408877,"2-Amino-6-(1,2,3-trihydroxypropyl)-4(3H)-pteridinone",253.22,C9H11N5O4,"InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)",C1=C(N=C2C(=O)NC(=NC2=N1)N)C(C(CO)O)O,BMQYVXCPAOLZOK-UHFFFAOYSA-N,7,-3.5,36,32,6,14,1,42,11,1,1766,1570,294,687,49,2060,540,49,8,143
135409012,DETA NONOate,163.18,C4H13N5O2,"InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2",C(CN(CCN)[N+](=NO)[O-])N,YNRCBOXEDICOIX-UHFFFAOYSA-N,6,-1.4,1,NA,NA,1,NA,4,NA,NA,72,NA,NA,67,NA,268,NA,NA,3,6
135409044,Discorhabdin B,414.3,C18H12BrN3O2S,"InChI=1S/C18H12BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h3-4,6,11,22,24H,1-2,5H2/t11-,18-/m0/s1",C1CN=C2C3=C1C=NC3=C(C4=C2[C@@]56C[C@@H](N4)SC5=CC(=O)C(=C6)Br)O,UKSNLLKPYVGHFN-VOJFVSQTSA-N,6,1.1,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
135409350,Trimidox,184.15,C7H8N2O4,"InChI=1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)",C1=C(C=C(C(=C1O)O)O)/C(=N/O)/N,MSLJYSGFUMYUDX-UHFFFAOYSA-N,7,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,1,1
135409365,(2S)-2-Amino-5-{[imino(nitroamino)methyl]amino}pentanoic acid,219.2,C6H13N5O4,"InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1",C(C[C@@H](C(=O)O)N)CN/C(=N\\[N+](=O)[O-])/N,MRAUNPAHJZDYCK-BYPYZUCNSA-N,2,-3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
135409383,"L-Erythro-5,6,7,8-tetrahydrobiopterin",241.25,C9H15N5O3,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6-/m0/s1",C[C@@H]([C@@H](C1CNC2=C(N1)C(=O)NC(=N2)N)O)O,FNKQXYHWGSIFBK-BYAPIUGTSA-N,5,-1.9,NA,NA,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,154,77,NA,2,3
135409384,"5,6,7,8-Tetrahydrobiopterin",241.25,C9H15N5O3,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3?,4-,6?/m1/s1",CC(C([C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O)O,FNKQXYHWGSIFBK-NHTYNGABSA-N,10,-1.9,NA,NA,NA,1,NA,3,NA,NA,NA,NA,NA,74,NA,221,NA,NA,2,4
135409387,S-8510 Free base,242.23,C12H10N4O2,"InChI=1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5H,1,3,6H2,(H,14,15)",C1COCC2=C3C(=CN=C21)NC(=N3)C4=NOC=C4,ITPFSYAYHHPKRT-UHFFFAOYSA-N,9,0.3,4,NA,NA,NA,NA,NA,NA,NA,359,NA,NA,NA,NA,NA,NA,NA,1,4
135409453,Tegaserod,301.39,C16H23N5O,"InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21)/b20-11+",CCCCCN=C(N)N/N=C/C1=CNC2=C1C=C(C=C2)OC,IKBKZGMPCYNSLU-RGVLZGJSSA-N,14,2.6,2,NA,NA,7,NA,NA,NA,NA,125,NA,NA,438,NA,NA,NA,NA,2,9
135409468,Norclozapine,312.8,C17H17ClN4,"InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2",C1CN(CCN1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42,JNNOSTQEZICQQP-UHFFFAOYSA-N,13,2.6,3,NA,NA,7,NA,3,2,1,190,NA,NA,444,NA,190,127,63,5,16
135409539,Pyridoxal isonicotinoyl hydrazone,286.29,C14H14N4O3,"InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)/b17-7+",CC1=NC=C(C(=C1O)/C=N/NC(=O)C2=CC=NC=C2)CO,BQYIXOPJPLGCRZ-REZTVBANSA-N,8,-0.1,1,NA,1,1,NA,1,NA,NA,63,NA,63,63,NA,63,NA,NA,4,4
135409548,Leteprinim,327.29,C15H13N5O4,"InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)",C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=CNC3=O,JMPOIZCOJJMTHI-UHFFFAOYSA-N,7,-0.3,13,1,NA,1,NA,2,NA,NA,1029,79,NA,100,NA,158,NA,NA,4,17
135409906,"Methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate",871.2,C55H74N4O5,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32?,33?,37-,41-,51+/m0/s1",CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C,FDHFJXKRMIVNCQ-FWZOBFHYSA-N,4,11.7,6,1,NA,NA,NA,8,NA,NA,274,46,NA,NA,NA,365,NA,NA,3,15
135410865,Guanosine 5'-O-(2-thiodiphosphate),459.27,C10H15N5O10P2S,"InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,QJXJXBXFIOTYHB-UUOKFMHZSA-N,5,-2.9,2,NA,NA,4,NA,4,1,NA,120,NA,NA,240,NA,240,60,NA,4,11
135410870,Phaeophytin b,885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30-,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1",CCC\\1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C\\O)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-QAFVXPGPSA-N,5,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135410875,Pemetrexed,427.4,C20H21N5O6,"InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1",C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O,WBXPDJSOTKVWSJ-ZDUSSCGKSA-N,14,0.2,1,2,NA,NA,NA,1,NA,NA,48,96,NA,NA,NA,48,NA,NA,3,4
135410906,Loxoribine,339.3,C13H17N5O6,"InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1",C=CCN1C2=C(N=C(NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,VDCRFBBZFHHYGT-IOSLPCCCSA-N,10,-2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
135411347,(e)-2-(4-Ethoxyphenylamino)-n'-((2-hydroxynaphthalen-1-yl)methylene)acetohydrazide,363.4,C21H21N3O3,"InChI=1S/C21H21N3O3/c1-2-27-17-10-8-16(9-11-17)22-14-21(26)24-23-13-19-18-6-4-3-5-15(18)7-12-20(19)25/h3-13,22,25H,2,14H2,1H3,(H,24,26)/b23-13+",CCOC1=CC=C(C=C1)NCC(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)O,JWRJGCUSLSJMMD-YDZHTSKRSA-N,4,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
135412609,GDP-L-fucose,589.3,C16H25N5O15P2,"InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1",C[C@H]1[C@H]([C@H]([C@@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O,LQEBEXMHBLQMDB-QIXZNPMTSA-N,7,-5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,1,1
135412648,1-Hydroxyphenazine,196.2,C12H8N2O,"InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H",C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)O,SVRNCBGWUMMBQB-UHFFFAOYSA-N,10,2.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
135412725,Spermine nitric oxide complex,262.35,C10H26N6O2,"InChI=1S/C10H26N6O2/c11-5-3-8-13-7-1-2-9-15(10-4-6-12)16(18)14-17/h13,17H,1-12H2/b16-14-",C(CCN(CCCN)/[N+](=N/O)/[O-])CNCCCN,STVYBUMQUAJDER-PEZBUJJGSA-N,8,-0.4,2,NA,NA,NA,NA,7,NA,NA,135,NA,NA,NA,NA,472,NA,NA,2,9
135412778,4-(Aminocarbonyl)-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-YL}methoxy)methyl]pyridinium,288.3,C14H16N4O3,"InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2",C1=CC=[N+](C(=C1)/C=N/O)COC[N+]2=CC=C(C=C2)C(=O)N,FJZDLOMCEPUCII-UHFFFAOYSA-P,8,0.6,6,NA,NA,NA,NA,6,NA,NA,372,NA,NA,NA,NA,372,NA,NA,2,12
135412781,Obidoxime,288.3,C14H16N4O3,"InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2",C1=C[N+](=CC=C1/C=N/O)COC[N+]2=CC=C(C=C2)/C=N/O,HIGRLDNHDGYWQJ-UHFFFAOYSA-P,10,1.1,3,NA,NA,NA,NA,1,NA,NA,185,NA,NA,NA,NA,62,NA,NA,2,4
135413497,Bropirimine,266.09,C10H8BrN3O,"InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)",C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N)Br,CIUUIPMOFZIWIZ-UHFFFAOYSA-N,12,1.2,5,NA,NA,2,NA,3,NA,NA,348,NA,NA,139,NA,209,NA,NA,3,10
135413535,Valganciclovir,354.36,C14H22N6O5,"InChI=1S/C14H22N6O5/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22)/t8?,9-/m0/s1",CC(C)[C@@H](C(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N)N,WPVFJKSGQUFQAP-GKAPJAKFSA-N,13,-1.5,1,NA,NA,NA,NA,1,NA,NA,55,NA,NA,NA,NA,55,NA,NA,2,2
135413536,Aprepitant,534.4,C23H21F7N4O3,"InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1",C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F,ATALOFNDEOCMKK-OITMNORJSA-N,15,4.2,1,1,NA,2,NA,1,NA,NA,56,56,NA,112,NA,56,NA,NA,4,5
135413541,"2-[(E)-[5-[4-(Dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid",516.6,C24H28N4O7S,"InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)",CN1CCC2=C(C1)C3=C(C=C2C4=CC=C(C=C4)S(=O)(=O)N(C)C)/C(=N\\OC(CCO)C(=O)O)/C(=O)N3,CFJRSKULEDUDKL-UHFFFAOYSA-N,3,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
135413553,Etifoxine,300.8,C17H17ClN2O,"InChI=1S/C17H17ClN2O/c1-3-19-16-20-15-10-9-13(18)11-14(15)17(2,21-16)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,20)",CCN=C1NC2=C(C=C(C=C2)Cl)C(O1)(C)C3=CC=CC=C3,IBYCYJFUEJQSMK-UHFFFAOYSA-N,11,4.1,1,NA,NA,NA,NA,3,NA,NA,73,NA,NA,NA,NA,219,NA,NA,2,4
135413554,1-(3-Chlorophenyl)-3-(3-methyl-5-oxo-4H-imidazol-2-yl)urea,266.68,C11H11ClN4O2,"InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)",CN\\1CC(=O)N/C1=N\\C(=O)NC2=CC(=CC=C2)Cl,DWPQODZAOSWNHB-UHFFFAOYSA-N,8,1.2,1,1,NA,4,NA,3,3,NA,76,76,NA,303,NA,227,227,NA,5,12
135413566,Vicine,304.26,C10H16N4O7,"InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(N=C(NC2=O)N)N)O)O)O)O,KGNGTSCIQCLKEH-SYCVNHKBSA-N,5,-3.7,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,151,NA,NA,NA,NA,1,2
135415867,Azilsartan,456.4,C25H20N4O5,"InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)",CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)O,KGSXMPPBFPAXLY-UHFFFAOYSA-N,15,4.4,NA,1,NA,1,1,1,1,NA,NA,68,NA,68,68,68,68,NA,5,5
135415868,Prefolic A,459.5,C20H25N7O6,"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m0/s1",CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,ZNOVTXRBGFNYRX-ABLWVSNPSA-N,8,-0.5,15,9,NA,2,NA,9,NA,NA,863,518,NA,115,NA,518,NA,NA,4,35
135415944,"5,10,15,20-Tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin",803.1,C48H58N12,"InChI=1S/C48H57N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32H,9-16H2,1-8H3,(H,49,50,51,52)/q+3/p+1",CCN1C=C[N+](=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=[N+](C=CN7CC)CC)C8=[N+](C=CN8CC)CC)C=C4)C9=[N+](C=CN9CC)CC)N3)CC,BLFRNAAIGZNDLM-UHFFFAOYSA-O,2,5.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
135416993,"2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-3-[(4-nitrophenyl)azo]-6-(phenylazo)-",572.5,C22H16N6O9S2,"InChI=1S/C22H16N6O9S2/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)",C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O,HKJKONMZMPUGHJ-UHFFFAOYSA-N,6,3.6,1,NA,NA,NA,NA,1,NA,NA,76,NA,NA,NA,NA,66,NA,NA,2,2
135417349,Biacetyl dioxime,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3/b5-3-,6-4-",C/C(=N/O)/C(=N\\O)/C,JGUQDUKBUKFFRO-GLIMQPGKSA-N,7,0.1,1,NA,NA,NA,NA,1,1,NA,73,NA,NA,NA,NA,73,73,NA,3,3
135418404,Radequinil,334.3,C18H14N4O3,"InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)",CC1=NC(=NO1)C2=CC3=C(C=CN=C3C4=CC(=CC=C4)OC)NC2=O,JQOFKKWHXGQABB-UHFFFAOYSA-N,6,2.2,3,NA,NA,NA,NA,NA,NA,NA,273,NA,NA,NA,NA,NA,NA,NA,1,3
135418940,"3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyrano[4,3-d]pyrimidin-4-one",312.31,C14H11F3N2OS,"InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)",C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F,KLGQSVMIPOVQAX-UHFFFAOYSA-N,10,2.3,4,NA,2,2,NA,8,NA,NA,251,NA,125,125,NA,501,NA,NA,4,16
135419186,8-Bromo-cGMP,424.1,C10H11BrN5O7P,"InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3Br)O)OP(=O)(O1)O,YUFCOOWNNHGGOD-UMMCILCDSA-N,6,-2.4,5,1,1,4,NA,8,NA,NA,284,62,62,227,NA,454,NA,NA,5,19
135419190,Tyrphostin AG 879,316.5,C18H24N2OS,"InChI=1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+",CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C(\\C#N)/C(=S)N,XRZYELWZLNAXGE-KPKJPENVSA-N,8,4.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
135420630,8-Hydroxyguanine,167.13,C5H5N5O2,"InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)",C12=C(NC(=O)N1)N=C(NC2=O)N,CLGFIVUFZRGQRP-UHFFFAOYSA-N,10,-2.2,17,3,5,7,NA,36,2,2,1000,177,294,412,NA,2119,118,118,7,72
135421124,6-Bromoindirubin,341.16,C16H9BrN2O2,"InChI=1S/C16H9BrN2O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)14-15(20)10-3-1-2-4-11(10)18-14/h1-7,19,21H",C1=CC=C2C(=C1)C(=O)C(=N2)C3=C(NC4=C3C=CC(=C4)Br)O,WPLPQAPDKVSKJQ-UHFFFAOYSA-N,6,3.4,3,NA,NA,NA,NA,4,NA,NA,239,NA,NA,NA,NA,319,NA,NA,2,7
135421197,Pac-1,392.5,C23H28N4O2,"InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+",C=CCC1=C(C(=CC=C1)/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3)O,YQNRVGJCPCNMKT-LFVJCYFKSA-N,10,3.3,15,2,3,10,NA,30,1,NA,832,111,166,555,NA,1664,55,NA,6,61
135421897,Phaeophytin A,871.2,C55H74N4O5,"InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?",CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C,FDHFJXKRMIVNCQ-RRNMINROSA-N,6,11.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,125,NA,NA,1,2
135423438,Nintedanib,539.6,C31H33N5O4,"InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,33,38H,15-18,20H2,1-3H3",CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O,CPMDPSXJELVGJG-UHFFFAOYSA-N,15,4.3,1,NA,NA,NA,NA,1,NA,NA,56,NA,NA,NA,NA,56,NA,NA,2,2
135423620,9-Amino-5H-benzo[a]phenoxazin-5-imine,261.279,C16H11N3O,"InChI=1S/C16H11N3O/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13/h1-8,17H,18H2",C1=CC=C2C(=C1)C(=CC3=C2N=C4C=CC(=N)C=C4O3)N,QSFBNJFFCSWAQO-UHFFFAOYSA-N,1,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
135423666,Pyridine-2-aldoxime,122.12,C6H6N2O,"InChI=1S/C6H6N2O/c9-8-5-6-3-1-2-4-7-6/h1-5,9H/b8-5+",C1=CC=NC(=C1)/C=N/O,MTFJSAGADRTKCI-VMPITWQZSA-N,9,0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
135423946,"N(2),N(2),7-Trimethylguanosine",326.33,C13H20N5O5,"InChI=1S/C13H19N5O5/c1-16(2)13-14-10-7(11(22)15-13)17(3)5-18(10)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,4H2,1-3H3/p+1/t6-,8-,9-,12-/m1/s1",CN1C=[N+](C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,IYYIBFCJILKPCO-WOUKDFQISA-O,4,-1.2,1,NA,NA,NA,NA,1,NA,NA,84,NA,NA,NA,NA,84,NA,NA,2,2
135424440,8-Hydroxy-2′-deoxyguanosine,283.24,C10H13N5O5,"InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)",C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O,HCAJQHYUCKICQH-UHFFFAOYSA-N,2,-2.6,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
135424953,"4-Amino-N-(3-chloro-4-fluorophenyl)-N'-hydroxy-1,2,5-oxadiazole-3-carboximidamide",271.63,C9H7ClFN5O2,"InChI=1S/C9H7ClFN5O2/c10-5-3-4(1-2-6(5)11)13-9(14-17)7-8(12)16-18-15-7/h1-3,17H,(H2,12,16)(H,13,14)",C1=CC(=C(C=C1N=C(C2=NON=C2N)NO)Cl)F,HGXSLPIXNPASGZ-UHFFFAOYSA-N,9,1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
135431067,"2,2',2'',2'''-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis(1-methylpyridinium)",678.8,C44H38N8,"InChI=1S/C44H37N8/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3/h5-28H,1-4H3,(H,45,46,47,48)/q+3/p+1",C[N+]1=CC=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=CC=[N+]7C)C8=CC=CC=[N+]8C)C=C4)C9=CC=CC=[N+]9C)N3,QCZAJOVYBIIPDI-UHFFFAOYSA-O,4,6.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
135433360,Undecylprodigiosin,393.6,C25H35N3O,"InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+",CCCCCCCCCCCC1=CC=C(N1)/C=C/2\\C(=CC(=N2)C3=CC=CN3)OC,HIYSWASSDOXZLC-HKOYGPOVSA-N,6,7.2,2,NA,NA,1,NA,2,NA,NA,150,NA,NA,75,NA,150,NA,NA,3,5
135433604,Carbovir,247.25,C11H13N5O2,"InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m1/s1",C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO,XSSYCIGJYCVRRK-RQJHMYQMSA-N,10,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
135436526,1-Methyl-3-nitro-1-nitrosoguanidine,147.09,C2H5N5O3,"InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)",CN(C(=N)N[N+](=O)[O-])N=O,VZUNGTLZRAYYDE-UHFFFAOYSA-N,14,0.1,5,NA,3,1,NA,8,NA,NA,252,NA,151,50,NA,403,NA,NA,4,17
135437126,8-Bromo-2'-deoxyguanosine,346.14,C10H12BrN5O4,"InChI=1S/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2Br)CO)O,MKDXZFVCXWXGBQ-VPENINKCSA-N,5,-0.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
135438055,"Methyl (12E)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25-,41-30+,43-27?,44-28?,45-29?,52-50?",CCC\\1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)/C1=C/O)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(/C)\\CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-NFPCEIHLSA-N,0,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135438589,Dopaxanthin,390.3,C18H18N2O8,"InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4?/t11-,13-/m0/s1",C\\1[C@H](NC(=C/C1=C/C=N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)C(=O)O,YSNPSKZBOQYUHH-JZCSJQFLSA-N,4,0.8,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
135438608,"10-Propargyl-5,8-dideazafolic acid",477.5,C24H23N5O6,"InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1",C#CCN(CC1=CC2=C(C=C1)N=C(NC2=O)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,LTKHPMDRMUCUEB-IBGZPJMESA-N,9,0.6,2,1,NA,1,NA,2,NA,1,142,71,NA,71,NA,142,NA,71,5,7
135439051,Spermine NONOate,262.35,C10H26N6O2,"InChI=1S/C10H26N6O2/c11-5-3-8-13-7-1-2-9-15(10-4-6-12)16(18)14-17/h13,17H,1-12H2",C(CCN(CCCN)[N+](=NO)[O-])CNCCCN,STVYBUMQUAJDER-UHFFFAOYSA-N,6,-0.4,1,NA,NA,NA,NA,6,NA,NA,93,NA,NA,NA,NA,414,NA,NA,2,7
135440063,"9,9'-[(2r,3r,3As,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10,12-Tetrahydroxy-5,12-Dioxidooctahydro-2h,7h-Difuro[3,2-D:3',2'-J][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-Diyl]bis(2-Amino-1,9-Dihydro-6h-Purin-6-One)",690.4,C20H24N10O14P2,"InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C6N=C(NC7=O)N)O)OP(=O)(O1)O)O,PKFDLKSEZWEFGL-MHARETSRSA-N,9,-6.8,1,NA,NA,NA,NA,NA,NA,NA,59,NA,NA,NA,NA,NA,NA,NA,1,1
135440064,8-Hydroxy-2'-deoxyguanosine,283.24,C10H13N5O5,"InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O,HCAJQHYUCKICQH-VPENINKCSA-N,9,-2.6,112,32,20,69,NA,222,12,2,4956,1416,885,3053,NA,9823,531,88,7,469
135440065,6-Pyruvoyl tetrahydropteridine,237.22,C9H11N5O3,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17)/t4-/m1/s1",CC(=O)C(=O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N,WBJZXBUVECZHCE-SCSAIBSYSA-N,6,-1.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
135440402,"4,4'-(1E,1'E)-2,2'-(1-Phenyl-1H-pyrazole-3,5-diyl)bis(ethene-2,1-diyl)bis(2-methoxyphenol)",440.5,C27H24N2O4,"InChI=1S/C27H24N2O4/c1-32-26-16-19(10-14-24(26)30)8-12-21-18-23(29(28-21)22-6-4-3-5-7-22)13-9-20-11-15-25(31)27(17-20)33-2/h3-18,30-31H,1-2H3/b12-8+,13-9+",COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC=CC=C3)/C=C/C4=CC(=C(C=C4)O)OC)O,QUOCIDQIFWYHLB-QHKWOANTSA-N,7,5.7,3,NA,NA,4,NA,4,NA,NA,246,NA,NA,328,NA,328,NA,NA,3,11
135440430,Acetylaminofluorene-dG,488.5,C25H24N6O5,"InChI=1S/C25H24N6O5/c1-12(33)30(15-6-7-17-14(9-15)8-13-4-2-3-5-16(13)17)25-27-21-22(28-24(26)29-23(21)35)31(25)20-10-18(34)19(11-32)36-20/h2-7,9,18-20,32,34H,8,10-11H2,1H3,(H3,26,28,29,35)/t18-,19+,20+/m0/s1",CC(=O)N(C1=CC2=C(C=C1)C3=CC=CC=C3C2)C4=NC5=C(N4[C@H]6C[C@@H]([C@H](O6)CO)O)N=C(NC5=O)N,QHNMSPBQWLPAMP-XUVXKRRUSA-N,4,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
135440520,"7,8-Dihydropterin",165.15,C6H7N5O,"InChI=1S/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1H,2H2,(H4,7,9,10,11,12)",C1C=NC2=C(N1)N=C(NC2=O)N,PXZWKVIXSKSCFR-UHFFFAOYSA-N,5,-1.7,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
135441414,1-b]Furan-21-yl acetate,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+",CC1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C,JQXXHWHPUNPDRT-DUAWBEPNSA-N,8,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
135442495,Isoxazolopyridinone,288.3,C18H12N2O2,"InChI=1S/C18H12N2O2/c21-18-16-15(11-14(19-18)12-7-3-1-4-8-12)22-20-17(16)13-9-5-2-6-10-13/h1-11H,(H,19,21)",C1=CC=C(C=C1)C2=CC3=C(C(=NO3)C4=CC=CC=C4)C(=O)N2,XDWKYQRZDNGJNB-UHFFFAOYSA-N,5,3.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135444661,"5-Chloro-2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)quinazolin-4(3H)-one",379.9,C22H22ClN3O,"InChI=1S/C22H22ClN3O/c23-18-8-4-9-19-21(18)22(27)25-20(24-19)10-5-13-26-14-11-17(12-15-26)16-6-2-1-3-7-16/h1-4,6-9,11H,5,10,12-15H2,(H,24,25,27)",C1CN(CC=C1C2=CC=CC=C2)CCCC3=NC4=C(C(=CC=C4)Cl)C(=O)N3,QJGMBDBIOLISMH-UHFFFAOYSA-N,8,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135444742,Tetrahydrofolic acid,445.4,C19H23N7O6,"InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1",C1C(NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,MSTNYGQPCMXVAQ-KIYNQFGBSA-N,12,-0.6,3,2,NA,NA,NA,2,NA,NA,180,120,NA,NA,NA,120,NA,NA,3,7
135444779,Folcidin,441.4,C19H19N7O6,"InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)",C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,OVBPIULPVIDEAO-UHFFFAOYSA-N,9,-1.1,1,1,NA,NA,NA,NA,NA,NA,77,77,NA,NA,NA,NA,NA,NA,2,2
135445676,Diethyllenetriamine nonoate,163.18,C4H13N5O2,"InChI=1S/C4H13N5O2/c5-1-3-8(4-2-6)9(11)7-10/h10H,1-6H2/b9-7+",C(CN(CCN)/[N+](=N\\O)/[O-])N,YNRCBOXEDICOIX-VQHVLOKHSA-N,6,-1.4,1,NA,NA,1,NA,4,NA,NA,67,NA,NA,67,NA,268,NA,NA,3,6
135445691,Clozapine N-oxide,342.8,C18H19ClN4O,"InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3",C[N+]1(CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42)[O-],OGUCZBIQSYYWEF-UHFFFAOYSA-N,9,2.5,3,1,NA,8,NA,5,1,NA,198,66,NA,528,NA,330,66,NA,5,18
135445694,Coelenterazine,423.5,C26H21N3O3,"InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,30-32H,14-15H2",C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O,LNCOEGVEEQDKGX-UHFFFAOYSA-N,9,5.5,NA,NA,1,3,NA,3,NA,NA,NA,NA,72,216,NA,216,NA,NA,3,7
135445697,8-Pcpt-cgmp,487.8,C16H15ClN5O7PS,"InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O,ZDJHIEHUVPCEDK-IDTAVKCVSA-N,9,-0.4,1,NA,NA,NA,NA,2,NA,NA,70,NA,NA,NA,NA,140,NA,NA,2,3
135445698,"Methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30?,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1",CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-MTHMESFZSA-N,5,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135445721,"3,4-Dephostatin, Ethyl-",182.18,C8H10N2O3,"InChI=1S/C8H10N2O3/c1-2-10(9-13)6-3-4-7(11)8(12)5-6/h3-5,11-12H,2H2,1H3",CCN(C1=CC(=C(C=C1)O)O)N=O,ZTXUSFPBLYQDDN-UHFFFAOYSA-N,4,1.4,1,NA,NA,1,NA,NA,NA,NA,96,NA,NA,96,NA,NA,NA,NA,2,2
135445750,7-Methylguanosine,298.28,C11H16N5O5,"InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1",CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,OGHAROSJZRTIOK-KQYNXXCUSA-O,7,-1.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,72,NA,NA,72,NA,2,2
135447704,"Methyl (12E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30+,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51?/m1/s1",CCC\\1=C2C=C3C(=C4C(=O)C(C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C/O)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-LEZRIRDCSA-N,0,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135449343,"2,6-Pyridinedicarboxylic acid, 4-(2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl)-2,3-dihydro-, (S-(R*,R))-",388.3,C18H16N2O8,"InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13-/m0/s1",C1[C@H](N=C(C=C1/C=C/N2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O,BBJUSJOGHYQDQX-WODDMCJRSA-N,4,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
135449517,D-Erythro-Biopterin,237.22,C9H11N5O3,"InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1",C[C@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O,LHQIJBMDNUYRAM-AWFVSMACSA-N,8,-2.4,14,4,NA,29,2,6,22,NA,832,238,NA,1723,119,357,1307,NA,6,77
135449527,"[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,JQXXHWHPUNPDRT-GHGVGPBWSA-N,14,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
135450577,GTP gamma-4-azidoanilide,639.3,C16H20N9O13P3,"InChI=1S/C16H20N9O13P3/c17-16-20-13-10(14(28)21-16)19-6-25(13)15-12(27)11(26)9(36-15)5-35-40(31,32)38-41(33,34)37-39(29,30)23-8-3-1-7(2-4-8)22-24-18/h1-4,6,9,11-12,15,26-27H,5H2,(H,31,32)(H,33,34)(H2,23,29,30)(H3,17,20,21,28)/t9-,11-,12-,15-/m1/s1",C1=CC(=CC=C1NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)N=[N+]=[N-],OIEPSMNDOZUCOC-SDBHATRESA-N,5,-1.9,2,1,NA,NA,NA,NA,NA,NA,156,78,NA,NA,NA,NA,NA,NA,2,3
135450594,"[[(2R,3S,4R,5R)-5-(2-Amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphoryl hydrogen phosphate",524.179,C10H16N5O14P3,"InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/i30+1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[32P](=O)(O)O)O)O)N=C(NC2=O)N,XKMLYUALXHKNFT-RHXYWGNOSA-N,4,-5.7,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,NA,1,1
135450852,"N-[3-[[9-[(2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-3H-purin-2-yl]amino]-9H-fluoren-2-yl]acetamide",488.5,C25H24N6O5,"InChI=1S/C25H24N6O5/c1-12(33)27-17-7-14-6-13-4-2-3-5-15(13)16(14)8-18(17)28-25-29-23-22(24(35)30-25)26-11-31(23)21-9-19(34)20(10-32)36-21/h2-5,7-8,11,19-21,32,34H,6,9-10H2,1H3,(H,27,33)(H2,28,29,30,35)/t19-,20+,21+/m0/s1",CC(=O)NC1=C(C=C2C(=C1)CC3=CC=CC=C32)NC4=NC5=C(C(=O)N4)N=CN5[C@H]6C[C@@H]([C@H](O6)CO)O,HYILOTRMZTXAMY-PWRODBHTSA-N,4,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
135451156,Debromohymenialdisine,245.24,C11H11N5O2,"InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-",C\\1CNC(=O)C2=C(/C1=C\\3/C(=O)NC(=N3)N)C=CN2,JYRJOQGKGMHTOO-VURMDHGXSA-N,8,-1.2,2,NA,NA,NA,NA,NA,NA,NA,163,NA,NA,NA,NA,NA,NA,NA,1,2
135453284,Tetrahydropterin,167.17,C6H9N5O,"InChI=1S/C6H9N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h8H,1-2H2,(H4,7,9,10,11,12)",C1CNC2=C(N1)C(=O)NC(=N2)N,BOEUHAUGJSOEDZ-UHFFFAOYSA-N,5,-1.1,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
135453893,Norrubrofusarin,258.23,C14H10O5,"InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,16-18H,1H3",CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O,ZJCMSTGEFBOMJO-UHFFFAOYSA-N,4,0.4,2,NA,NA,1,NA,1,NA,NA,191,NA,NA,96,NA,96,NA,NA,3,4
135454904,Bay 65-1942 (free base),395.5,C22H25N3O4,"InChI=1S/C22H25N3O4/c26-18-4-1-5-19(28-11-13-6-7-13)20(18)17-9-15(14-3-2-8-23-10-14)16-12-29-22(27)25-21(16)24-17/h1,4-5,9,13-14,23,26H,2-3,6-8,10-12H2,(H,24,25,27)/t14-/m1/s1",C1C[C@H](CNC1)C2=CC(=NC3=C2COC(=O)N3)C4=C(C=CC=C4OCC5CC5)O,IGJVFGZEWDGDOO-CQSZACIVSA-N,7,2.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
135455579,"(2Z,5Z)-3-Methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-pyrrol-2-ylidenepyrrole",323.4,C20H25N3O,"InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3/b19-12-",CCCCCC1=C(NC(=C1)/C=C\\2/C(=CC(=N2)C3=CC=CN3)OC)C,SHUNBVWMKSXXOM-UNOMPAQXSA-N,9,4.5,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
135456058,"2-(((5-(4-((Dimethylamino)sulfonyl)phenyl)-1,2,6,7,8,9-hexahydro-8-methyl-2-oxo-3H-pyrrolo(3,2-H)isoquinolin-3-ylidene)amino)oxy)-4-hydroxybutanoic acid",516.6,C24H28N4O7S,"InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)",CN1CCC2=C(C1)C3=C(C=C2C4=CC=C(C=C4)S(=O)(=O)N(C)C)/C(=N/OC(CCO)C(=O)O)/C(=O)N3,CFJRSKULEDUDKL-UHFFFAOYSA-N,8,-1,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,249,NA,NA,1,3
135456190,Eplivanserin,328.4,C19H21FN2O2,"InChI=1S/C19H21FN2O2/c1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15/h3-12,23H,13-14H2,1-2H3/b12-9+,21-19-",CN(C)CCO/N=C(/C=C/C1=CC=C(C=C1)O)\\C2=CC=CC=C2F,VAIOZOCLKVMIMN-PRJWTAEASA-N,10,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
135457409,"2-[(3-Iodophenyl)methylamino]-3,7-dihydropurin-6-one",367.15,C12H10IN5O,"InChI=1S/C12H10IN5O/c13-8-3-1-2-7(4-8)5-14-12-17-10-9(11(19)18-12)15-6-16-10/h1-4,6H,5H2,(H3,14,15,16,17,18,19)",C1=CC(=CC(=C1)I)CNC2=NC3=C(C(=O)N2)NC=N3,AOOKYIODESJDST-UHFFFAOYSA-N,2,1.5,NA,1,NA,1,NA,1,1,1,NA,87,NA,87,NA,87,87,87,5,5
135457951,Echinochrome A,266.2,C12H10O7,"InChI=1S/C12H10O7/c1-2-3-6(13)4-5(8(15)7(3)14)10(17)12(19)11(18)9(4)16/h13-15,18-19H,2H2,1H3",CCC1=C(C2=C(C(=C1O)O)C(=O)C(=C(C2=O)O)O)O,DNRFNICCPHGYAX-UHFFFAOYSA-N,6,2,1,NA,NA,2,NA,4,NA,NA,75,NA,NA,151,NA,302,NA,NA,3,7
135458645,"[(7S,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C,ZWBTYMGEBZUQTK-OZFKZPMASA-N,14,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
135459645,Dimethylglyoxime,116.12,C4H8N2O2,"InChI=1S/C4H8N2O2/c1-3(5-7)4(2)6-8/h7-8H,1-2H3",CC(=NO)C(=NO)C,JGUQDUKBUKFFRO-UHFFFAOYSA-N,10,0.1,1,NA,NA,NA,NA,1,1,NA,73,NA,NA,NA,NA,73,73,NA,3,3
135460965,Neopterin,253.22,C9H11N5O4,"InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6-/m1/s1",C1=C(N=C2C(=O)NC(=NC2=N1)N)[C@H]([C@@H](CO)O)O,BMQYVXCPAOLZOK-INEUFUBQSA-N,9,-3.5,36,32,6,14,1,41,11,1,1768,1572,295,688,49,2014,540,49,8,142
135460968,"(10R)-10-Formyl-5,8,10-trideazafolic acid",482.4,C23H22N4O8,"InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1",C1=CC(=CC=C1[C@@H](CC2=CC3=C(C=C2)N=C(NC3=O)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O,DAOQLLQRJAXMGY-PBHICJAKSA-N,8,0.3,NA,4,NA,4,NA,2,NA,NA,NA,270,NA,270,NA,135,NA,NA,3,10
135460970,"2-Amino-7,7-dimethyl-3H-pteridine-4,6-dione",207.19,C8H9N5O2,"InChI=1S/C8H9N5O2/c1-8(2)6(15)10-3-4(13-8)11-7(9)12-5(3)14/h1-2H3,(H3,9,11,12,13,14)",CC1(C(=O)N=C2C(=O)NC(=NC2=N1)N)C,ZWQWQSMMQZWZTK-UHFFFAOYSA-N,2,-1,147,58,7,68,2,65,19,5,7199,2840,343,3330,98,3183,930,245,8,371
135460971,"3-[18-(2-Carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid",799,C49H58N4O6,"InChI=1S/C49H58N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,23-27,46,50,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,37-27?,39-25?,40-24?,41-23?,42-26?/t46-/m0/s1",CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C,GXWMRLPEBCSCFJ-BGURTMHASA-N,0,5.8,5,1,NA,NA,NA,2,NA,1,430,86,NA,NA,NA,172,NA,86,4,9
135463437,Cyclic pyranopterin monophosphate,363.22,C10H14N5O8P,"InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)/t2-,4-,5+,8-/m1/s1",C1[C@@H]2[C@@H](C([C@H]3[C@@H](O2)NC4=C(N3)C(=O)NC(=N4)N)(O)O)OP(=O)(O1)O,CZAKJJUNKNPTTO-AJFJRRQVSA-N,8,-4,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,410,NA,NA,1,5
135464156,"N,N'-Monomethylenebis(pyridiniumaldoxime)",258.279,C13H14N4O2,"InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2",C1=C[N+](=CC=C1/C=N/O)C[N+]2=CC=C(C=C2)/C=N/O,CMMIGIRGSXYBDN-UHFFFAOYSA-P,6,1.3,2,NA,NA,1,NA,NA,NA,NA,144,NA,NA,72,NA,NA,NA,NA,2,3
135464206,Thelephoric acid,352.2,C18H8O8,"InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H",C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C4=C(C3=O)C5=CC(=C(C=C5O4)O)O,PDICCECAPKBDBB-UHFFFAOYSA-N,8,2.9,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
135465079,alpha-(4-Pyridyl N-oxide)-N-tert-butylnitrone,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8+",CC(C)(C)/[N+](=C\\C1=CC=[N+](C=C1)[O-])/[O-],RNRMWTCECDHNQU-XYOKQWHBSA-N,3,-0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,75,NA,75,NA,NA,2,2
135465599,8-Bromoguanosine,362.14,C10H12BrN5O5,"InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2Br)O)O)O,ASUCSHXLTWZYBA-UMMCILCDSA-N,6,-0.9,1,NA,NA,NA,NA,2,NA,NA,72,NA,NA,NA,NA,145,NA,NA,2,3
135465815,"N',3,4,5-Tetrahydroxybenzenecarboximidamide",184.15,C7H8N2O4,"InChI=1S/C7H8N2O4/c8-7(9-13)3-1-4(10)6(12)5(11)2-3/h1-2,10-13H,(H2,8,9)",C1=C(C=C(C(=C1O)O)O)/C(=N\\O)/N,MSLJYSGFUMYUDX-UHFFFAOYSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,1,1
135469126,Pcpt-cGMPS,503.9,C16H15ClN5O6PS2,"InChI=1S/C16H15ClN5O6PS2/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24)/t8-,10-,11-,14-,29?/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=S)(O1)O,PDTDLUUXNODJIA-RLNQHHICSA-N,2,1.4,1,NA,NA,NA,NA,2,NA,NA,77,NA,NA,NA,NA,155,NA,NA,2,3
135469150,"13,16,19,22-Tetraoxa-3,6-diazatricyclo[21.3.1.18,12]octacosa-1(27),2,6,8(28),9,11,23,25-octaene-27,28-diol",414.5,C22H26N2O6,"InChI=1S/C22H26N2O6/c25-21-17-3-1-5-19(21)29-13-11-27-9-10-28-12-14-30-20-6-2-4-18(22(20)26)16-24-8-7-23-15-17/h1-6,15-16,25-26H,7-14H2",C1CN=CC2=C(C(=CC=C2)OCCOCCOCCOC3=CC=CC(=C3O)C=N1)O,IJRRNMCPHVFFMW-UHFFFAOYSA-N,3,1.1,2,1,NA,NA,NA,NA,NA,NA,162,81,NA,NA,NA,NA,NA,NA,2,3
135471139,"5,14,23,32-Tetramethyl-2,11,20,29,37,38,39,40-octaza-5,14,23,32-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene",578.6,C32H26N12,"InChI=1S/C32H25N12/c1-41-13-5-9-17-21(41)29-33-25(17)38-30-23-19(11-7-15-43(23)3)27(35-30)40-32-24-20(12-8-16-44(24)4)28(36-32)39-31-22-18(26(34-31)37-29)10-6-14-42(22)2/h5-16H,1-4H3,(H,33,34,35,36,37,38,39,40)/q+3/p+1",C[N+]1=CC=CC2=C1C3=NC4=NC(=NC5=C6C=CC=[N+](C6=C(N5)N=C7C8=C(C(=N7)N=C2N3)[N+](=CC=C8)C)C)C9=C4C=CC=[N+]9C,SDUGLZIRFFJCJB-UHFFFAOYSA-O,0,2.8,2,NA,NA,1,NA,NA,NA,NA,144,NA,NA,72,NA,NA,NA,NA,2,3
135471926,3-Methoxy-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrole,323.4,C20H25N3O,"InChI=1S/C20H25N3O/c1-4-5-6-8-15-11-16(22-14(15)2)12-19-20(24-3)13-18(23-19)17-9-7-10-21-17/h7,9-13,21-22H,4-6,8H2,1-3H3",CCCCCC1=C(NC(=C1)C=C2C(=CC(=N2)C3=CC=CN3)OC)C,SHUNBVWMKSXXOM-UHFFFAOYSA-N,5,4.5,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
135472946,"Benzoic acid, 2-[2-[[2-(2-hydroxy-5-sulfophenyl)diazenyl]phenylmethylene]hydrazinyl]-",440.4,C20H16N4O6S,"InChI=1S/C20H16N4O6S/c25-18-11-10-14(31(28,29)30)12-17(18)22-24-19(13-6-2-1-3-7-13)23-21-16-9-5-4-8-15(16)20(26)27/h1-12,22,25H,(H,26,27)(H,28,29,30)/b23-21?,24-19+",C1=CC=C(C=C1)/C(=N\\NC2=C(C=CC(=C2)S(=O)(=O)O)O)/N=NC3=CC=CC=C3C(=O)O,OWQUYBAASOSGNO-NKFFIXGESA-N,6,3.7,2,NA,NA,NA,NA,NA,NA,NA,172,NA,NA,NA,NA,NA,NA,NA,1,2
135473382,Cdk/Crk Inhibitor,473.3,C23H22Cl2N4O3,"InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)",CC(C)C1=NN(C2=C1C(=O)NC(=N2)CC3=CC=C(C=C3)OCCO)C4=C(C=CC=C4Cl)Cl,RSQPNXBTPUXMQN-UHFFFAOYSA-N,7,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135474322,"(2S,3S,4R,5R)-N-Ethyl-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolane-2-carboxamide",309.28,C12H15N5O5,"InChI=1S/C12H15N5O5/c1-2-13-11(21)8-6(18)7(19)12(22-8)17-4-16-5-9(17)14-3-15-10(5)20/h3-4,6-8,12,18-19H,2H2,1H3,(H,13,21)(H,14,15,20)/t6-,7+,8-,12+/m0/s1",CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CNC3=O)O)O,ZSGAHCIPJXWFOB-FLNNQWSLSA-N,2,-1.8,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
135475930,8-Nitro-cGMP,390.2,C10H11N6O9P,"InChI=1S/C10H11N6O9P/c11-9-13-6-3(7(18)14-9)12-10(16(19)20)15(6)8-4(17)5-2(24-8)1-23-26(21,22)25-5/h2,4-5,8,17H,1H2,(H,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)O,XRKODJJSPSPDGM-UMMCILCDSA-N,4,-3.2,1,NA,NA,1,NA,3,NA,NA,79,NA,NA,79,NA,237,NA,NA,3,5
135476260,GTPgammaS,539.25,C10H16N5O13P3S,"InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)",C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N,XOFLBQFBSOEHOG-UHFFFAOYSA-N,4,-4,17,2,1,16,1,6,4,NA,967,114,57,910,57,341,228,NA,7,47
135476605,"[(5Z)-5-(2,6-Dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl] 2-[(3,4-dimethoxyphenyl)amino]acetate",525.6,C25H31N7O6,"InChI=1S/C25H31N7O6/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)16-13-19(29-30(16)3)38-20(33)14-26-15-8-9-17(36-4)18(12-15)37-5/h8-9,12-13,26H,6-7,10-11,14H2,1-5H3,(H,27,28)",CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC(=NN3C)OC(=O)CNC4=CC(=C(C=C4)OC)OC,IVMDHVYKPFWOBS-UHFFFAOYSA-N,7,3.2,NA,NA,NA,3,NA,3,1,NA,NA,NA,NA,210,NA,210,70,NA,3,7
135476741,Aplysinopsin,254.29,C14H14N4O,"InChI=1S/C14H14N4O/c1-17-12(13(19)18(2)14(17)15)7-9-8-16-11-6-4-3-5-10(9)11/h3-8,15,19H,1-2H3/b9-7+,15-14?",CN1C(=C(N(C1=N)C)O)/C=C/2\\C=NC3=CC=CC=C32,CYKDGQFRORUDQP-YHUDWFPJSA-N,8,0.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
135476759,"4-[(2R,13R)-2,13-Dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30-,31+,32-,33+,34+,35+,36+/m1/s1",CCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=CC(OC3=O)C)O)O)O,MBABCNBNDNGODA-GUYGTLLCSA-N,4,9.7,NA,1,NA,NA,NA,1,2,NA,NA,78,NA,NA,NA,78,155,NA,3,4
135476776,"D-Erythro-7,8-dihydrobiopterin",239.23,C9H13N5O3,"InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1",C[C@H]([C@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O,FEMXZDUTFRTWPE-AWFVSMACSA-N,6,-2.2,1,NA,NA,4,NA,2,1,NA,70,NA,NA,278,NA,139,70,NA,4,8
135476780,"Imidazo[1,2-c]pyrimidin-5(6H)-one",135.12,C6H5N3O,"InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10)",C1=CNC(=O)N2C1=NC=C2,GICKXGZWALFYHZ-UHFFFAOYSA-N,8,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
135476790,"[(7S,9E,11S,12R,13R,14R,15R,16R,17S,19E,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20?/t21?,23-,24-,25-,29+,34+,35-,39+,43+/m1/s1",C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C(C(=C(C(=C43)O)C=NN5CCN(CC5)C)NC(=O)/C(=C\\C=C\\C([C@@H]([C@H]([C@H]([C@H]([C@H]1OC(=O)C)C)O)C)O)C)/C)O)O)C)C)OC,JQXXHWHPUNPDRT-OUBGVEFFSA-N,12,4.9,4,4,NA,2,NA,NA,NA,NA,175,175,NA,88,NA,NA,NA,NA,3,10
135482067,8-Nitroguanine,196.12,C5H4N6O3,"InChI=1S/C5H4N6O3/c6-4-8-2-1(3(12)10-4)7-5(9-2)11(13)14/h(H4,6,7,8,9,10,12)",C12=C(N=C(NC1=O)N)N=C(N2)[N+](=O)[O-],IYHJRKNFFYAOGE-UHFFFAOYSA-N,4,-0.9,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,211,NA,NA,1,3
135483765,9-Deazainosine,267.24,C11H13N3O5,"InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1",C1=C(C2=C(N1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,WKDMPDYUJKSXBW-KBHCAIDQSA-N,6,-2,NA,NA,NA,2,1,NA,2,NA,NA,NA,NA,159,79,NA,159,NA,3,5
135483987,1H-Indazol-6-ol,134.14,C7H6N2O,"InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,10H,(H,8,9)",C1=CC2=C(C=C1O)NN=C2,NUYZVDBIVNOTSC-UHFFFAOYSA-N,8,1.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
135483998,5-Methyltetrahydrofolate,459.5,C20H25N7O6,"InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1",CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O,ZNOVTXRBGFNYRX-ZGTCLIOFSA-N,8,-0.5,15,9,NA,2,NA,9,NA,NA,858,515,NA,114,NA,515,NA,NA,4,35
135484646,(1-Methylpyridin-2-ylidene)methyl-oxoazanium,137.16,C7H9N2O,"InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1",C[N+]1=CC=CC=C1/C=N\\O,JBKPUQTUERUYQE-UHFFFAOYSA-O,10,1,7,1,NA,NA,NA,4,1,NA,421,60,NA,NA,NA,241,60,NA,4,13
135484659,Methyl-piperidino-pyrazole,469.6,C29H31N3O3,"InChI=1S/C29H31N3O3/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31/h5-16,33-34H,2-4,17-20H2,1H3",CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)OCCN5CCCCC5,TXLGPGWHIIHRHH-UHFFFAOYSA-N,7,5.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
135484751,"Methyl (3R,12E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30+,43-27?,44-28?,45-29?,52-50?/t32?,33?,36-,40-,51+/m0/s1",CCC\\1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C/O)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-OVGXMAHYSA-N,3,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135487454,9-(4-Fluoro-3-(hydroxymethyl)butyl)guanine,255.25,C10H14FN5O2,"InChI=1S/C10H14FN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)",C1=NC2=C(N1CCC(CO)CF)N=C(NC2=O)N,CEIVUGLBKBWVAE-UHFFFAOYSA-N,6,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,1,1
135487695,Bis(2-hydroxy-3-athoxy-benzyliden)-athylendiamin,356.4,C20H24N2O4,"InChI=1S/C20H24N2O4/c1-3-25-17-9-5-7-15(19(17)23)13-21-11-12-22-14-16-8-6-10-18(20(16)24)26-4-2/h5-10,13-14,23-24H,3-4,11-12H2,1-2H3",CCOC1=CC=CC(=C1O)C=NCCN=CC2=C(C(=CC=C2)OCC)O,BYVQIEDYUFEJJI-UHFFFAOYSA-N,3,2.7,2,NA,NA,4,NA,9,2,NA,160,NA,NA,320,NA,720,160,NA,4,17
135487863,6-(2-Hydroxy-1-methyl-2-nitrosohydrazino)-N-methyl-1-hexanamine,204.27,C8H20N4O2,"InChI=1S/C8H20N4O2/c1-9-7-5-3-4-6-8-11(2)12(14)10-13/h9,13H,3-8H2,1-2H3/b12-10-",CNCCCCCCN(C)/[N+](=N/O)/[O-],KQHAZGURWZYZJG-BENRWUELSA-N,5,1.5,NA,NA,NA,NA,NA,5,NA,NA,NA,NA,NA,NA,NA,389,NA,NA,1,5
135488168,CID 135488168,820.9,C43H56N4O12,"InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C=N/N5CCN(CC5)C)\\C,IHHAOHNZEKYBLG-SBMPKVQQSA-N,3,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
135488904,8-Oxo-dGMP,363.22,C10H14N5O8P,"InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O,AQIVLFLYHYFRKU-VPENINKCSA-N,9,-4.2,1,NA,1,NA,NA,3,NA,NA,78,NA,78,NA,NA,235,NA,NA,3,5
135489578,"Folic acid, methyl-",455.4,C20H21N7O6,"InChI=1S/C20H21N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,9,13,22H,6-8H2,1H3,(H,25,29)(H,31,32)(H3,21,23,26,27,30)/t13-/m0/s1",COC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,BNZPKFAGFVCCMO-ZDUSSCGKSA-N,4,-0.8,1,1,NA,NA,NA,NA,NA,NA,72,72,NA,NA,NA,NA,NA,NA,2,2
135491146,Geldampicin,685.8,C35H51N5O9,"InChI=1S/C35H51N5O9/c1-20-16-24-30(42)28(25(31(43)33(24)48-8)19-37-40-14-12-39(5)13-15-40)38-34(44)21(2)10-9-11-26(46-6)32(49-35(36)45)23(4)18-22(3)29(41)27(17-20)47-7/h9-11,18-20,22,26-27,29,32,41H,12-17H2,1-8H3,(H2,36,45)(H,38,44)/b11-9-,21-10+,23-18+,37-19+/t20-,22-,26+,27-,29+,32-/m0/s1",C[C@@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@@H](/C=C\\C=C(\\C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)/C=N/N3CCN(CC3)C)/C)OC)OC(=O)N)\\C)C)O)OC,NDPKKDBBIYPQSJ-CUEUEDRASA-N,3,2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
135494223,Hydrazinocurcumin,364.4,C21H20N2O4,"InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)/b7-3+,8-4+",COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2)/C=C/C3=CC(=C(C=C3)O)OC)O,LKLASFRCXLTNMY-FCXRPNKRSA-N,8,4.1,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,164,NA,NA,2,3
135495920,Phosphocreatinine,193.1,C4H8N3O4P,"InChI=1S/C4H8N3O4P/c1-7-2-3(8)5-4(7)6-12(9,10)11/h2H2,1H3,(H3,5,6,8,9,10,11)",CN1CC(=O)NC1=NP(=O)(O)O,HIPLEPXPNLWKCQ-UHFFFAOYSA-N,5,-2.2,1,NA,1,NA,NA,1,NA,NA,71,NA,71,NA,NA,71,NA,NA,3,3
135497698,3-(3-Chlorophenyl)-1-(1-methyl-4-oxo-5H-imidazol-2-yl)urea,266.68,C11H11ClN4O2,"InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)",CN1CC(=O)NC1=NC(=O)NC2=CC(=CC=C2)Cl,DWPQODZAOSWNHB-UHFFFAOYSA-N,8,1.2,1,1,NA,4,NA,3,3,NA,76,76,NA,303,NA,227,227,NA,5,12
135498233,"2-Amino-1H-purine-6,8-dione",165.11,C5H3N5O2,"InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)",C12=NC(=O)N=C1N=C(NC2=O)N,UBKVUFQGVWHZIR-UHFFFAOYSA-N,6,-1.3,19,1,6,5,NA,54,1,NA,1093,58,345,288,NA,3108,58,NA,6,86
135499684,Amidoxime,336.3,C18H16N4O3,"InChI=1S/C18H16N4O3/c19-17(21-23)13-5-1-11(2-6-13)15-9-10-16(25-15)12-3-7-14(8-4-12)18(20)22-24/h1-10,23-24H,(H2,19,21)(H2,20,22)",C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/O)/N)/C(=N/O)/N,SFZULDYEOVSIKM-UHFFFAOYSA-N,4,2.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
135501639,"N,N-Dimethylguanosine",311.29,C12H17N5O5,"InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1",CN(C)C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,RSPURTUNRHNVGF-IOSLPCCCSA-N,6,-1.3,2,NA,NA,NA,NA,NA,NA,NA,148,NA,NA,NA,NA,NA,NA,NA,1,2
135502447,"Methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25-,41-30?,43-27?,44-28?,45-29?,52-50?",CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(/C)\\CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-PXAGAEHMSA-N,0,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
135502903,"(Z)-6,7-Dichloro-3-(hydroxyimino)indolin-2-one",231.03,C8H4Cl2N2O2,"InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H",C1=CC(=C(C2=C1C(=C(N2)O)N=O)Cl)Cl,ROBYKNONIPZMTK-UHFFFAOYSA-N,8,3.2,NA,1,NA,3,NA,2,NA,NA,NA,73,NA,219,NA,146,NA,NA,3,6
135503520,"7-Tert-butyl-5-p-tolyl-6,7-dihydro-5H-pyrazolo[3,4-d]pyrimidin-4-amine",283.37,C16H21N5,"InChI=1S/C16H21N5/c1-11-5-7-12(8-6-11)20-10-21(16(2,3)4)15-13(14(20)17)9-18-19-15/h5-9,17H,10H2,1-4H3,(H,18,19)",CC1=CC=C(C=C1)N2CN(C3=C(C2=N)C=NN3)C(C)(C)C,FIUGIHSMYBTREC-UHFFFAOYSA-N,7,3,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,1,1
135503978,3-(2-Hydroxy-2-nitroso-1-propylhydrazino)-1-propanamine,176.22,C6H16N4O2,"InChI=1S/C6H16N4O2/c1-2-5-9(6-3-4-7)10(12)8-11/h11H,2-7H2,1H3/b10-8-",CCCN(CCCN)/[N+](=N/O)/[O-],QODRTFHTYGHQMT-NTMALXAHSA-N,8,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,1,1
135506152,"3-Amino-2,5-dihydro-1,2,4-triazin-5-one",112.09,C3H4N4O,"InChI=1S/C3H4N4O/c4-3-6-2(8)1-5-7-3/h1H,(H3,4,6,7,8)",C1=NN=C(NC1=O)N,OWAYVVLCHUWASK-UHFFFAOYSA-N,5,-1.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
135508231,"4-[(E)-5,6-Dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol",294.3,C18H18N2O2,"InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+",COC1=C(C=CC(=C1)O)/C=C/2\\CCCN=C2C3=CN=CC=C3,KXAAIPFSUGPVMQ-GXDHUFHOSA-N,10,2.6,9,1,NA,NA,NA,NA,NA,NA,753,84,NA,NA,NA,NA,NA,NA,2,10
135509073,8-Oxo-guanosine-5'-triphosphate,539.18,C10H16N5O15P3,"InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O,JCHLKIQZUXYLPW-UMMCILCDSA-N,5,-7.4,1,NA,NA,NA,NA,1,NA,NA,85,NA,NA,NA,NA,85,NA,NA,2,2
135511029,[5-(2-Amino-6-oxo-3H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate,660.4,C20H26N10O12P2,"InChI=1S/C20H26N10O12P2/c21-16-14-17(24-5-23-16)29(6-25-14)12-1-8(31)10(40-12)3-39-44(36,37)42-9-2-13(41-11(9)4-38-43(33,34)35)30-7-26-15-18(30)27-20(22)28-19(15)32/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32)",C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O,NHJLFLGFTZINLX-UHFFFAOYSA-N,2,-5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
135511033,"[5-(2-Amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate",651.4,C20H27N7O14P2,"InChI=1S/C20H27N7O14P2/c1-8-4-26(20(31)25-17(8)29)14-3-10(12(40-14)6-37-42(32,33)34)41-43(35,36)38-5-11-9(28)2-13(39-11)27-7-22-15-16(27)23-19(21)24-18(15)30/h4,7,9-14,28H,2-3,5-6H2,1H3,(H,35,36)(H,25,29,31)(H2,32,33,34)(H3,21,23,24,30)",CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)OCC3C(CC(O3)N4C=NC5=C4N=C(NC5=O)N)O,ZFIRCURJIFYLBJ-UHFFFAOYSA-N,2,-5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,1,1
135511237,"6,7-Isoquinolinediol, 1-methyl-",175.18,C10H9NO2,"InChI=1S/C10H9NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h2-5,12-13H,1H3",CC1=NC=CC2=CC(=C(C=C12)O)O,ZHJMCJIZYGTPMH-UHFFFAOYSA-N,4,1.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
135512446,3-Ethyl-3-(ethylaminoethyl)-1-hydroxy-2-oxo-1-triazene,176.22,C6H16N4O2,"InChI=1S/C6H16N4O2/c1-3-7-5-6-9(4-2)10(12)8-11/h7,11H,3-6H2,1-2H3/b10-8-",CCNCCN(CC)/[N+](=N/O)/[O-],DPKCLDSTXVCYSN-NTMALXAHSA-N,5,0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
135512460,L-Nitroarginine methyl ester,233.23,C7H15N5O4,"InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1",COC(=O)[C@H](CCCN/C(=N/[N+](=O)[O-])/N)N,KCWZGJVSDFYRIX-YFKPBYRVSA-N,6,-0.9,1,NA,NA,NA,NA,3,NA,NA,69,NA,NA,NA,NA,208,NA,NA,2,4
135512535,"(2E,7E)-9-Oxodeca-2,5,7-trienoic acid",179.19,C10H11O3,"InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H,1H3/p+1/b3-2?,7-5+,8-6+",CC(=O)/C=C/C=C[CH+]/C=C/C(=O)O,RWIJHDVNVFLSFB-OBMXKTCTSA-O,0,1.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,2,2
135512673,"[2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)",CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,JQXXHWHPUNPDRT-UHFFFAOYSA-N,11,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
135515151,"1H-Pyrrole, 2-((3-methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-",393.6,C25H35N3O,"InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18-",CCCCCCCCCCCC1=CC=C(N1)/C=C\\2/C(=CC(=N2)C3=CC=CN3)OC,HIYSWASSDOXZLC-MOHJPFBDSA-N,6,7.2,2,NA,NA,1,NA,2,NA,NA,153,NA,NA,76,NA,153,NA,NA,3,5
135515362,8-Oxodeoxyadenosine,269.26,C10H15N5O4,"InChI=1S/C10H15N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h4-6,13,16-17H,1-3H2,(H2,11,12)(H,14,18)/t4-,5+,6+/m1/s1",C1[C@H]([C@@H](O[C@@H]1N2C3=C(C(=NCN3)N)NC2=O)CO)O,MVVNZGUXTODWJG-SRQIZXRXSA-N,3,-2.1,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
135518056,5-(3-Hydroxymethyl-3-methyl-1-triazeno)imidazole-4-carboxamide,198.18,C6H10N6O2,"InChI=1S/C6H10N6O2/c1-12(3-13)11-10-6-4(5(7)14)8-2-9-6/h2,13H,3H2,1H3,(H2,7,14)(H,8,9)/b11-10+",CN(CO)/N=N/C1=C(NC=N1)C(=O)N,UGVTYCQVZPDYRZ-ZHACJKMWSA-N,4,-1.1,2,6,NA,2,NA,NA,NA,NA,137,412,NA,137,NA,NA,NA,NA,3,10
135526598,"6-Benzyl-3-methyl-4-phenyl-1H-pyrazolo[3,4-d]pyridazin-7(6H)-one",316.4,C19H16N4O,"InChI=1S/C19H16N4O/c1-13-16-17(15-10-6-3-7-11-15)22-23(19(24)18(16)21-20-13)12-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,20,21)",CC1=C2C(=NN(C(=O)C2=NN1)CC3=CC=CC=C3)C4=CC=CC=C4,OIQUBIVEZIFSCX-UHFFFAOYSA-N,5,3.4,2,NA,NA,1,NA,1,NA,NA,182,NA,NA,91,NA,91,NA,NA,3,4
135527764,"2-Imidazolidinimine, 1-[(6-chloro-3-pyridinyl)methyl]-N-nitro-",255.66,C9H10ClN5O2,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl,YWTYJOPNNQFBPC-UHFFFAOYSA-N,12,1.2,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,110,55,NA,NA,NA,2,3
135529435,"Guanidine, N-(2-chloro-5-thiazolyl)methyl-N'-methyl-N''-nitro-, (E)-",249.68,C6H8ClN5O2S,"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)",CN/C(=N/[N+](=O)[O-])/NCC1=CN=C(S1)Cl,PGOOBECODWQEAB-UHFFFAOYSA-N,11,1.3,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
135532295,alpha-(4-Pyridyl-1-oxide)-N-tert-butylnitrone,194.23,C10H14N2O2,"InChI=1S/C10H14N2O2/c1-10(2,3)12(14)8-9-4-6-11(13)7-5-9/h4-8H,1-3H3/b12-8-",CC(C)(C)/[N+](=C/C1=CC=[N+](C=C1)[O-])/[O-],RNRMWTCECDHNQU-WQLSENKSSA-N,5,-0.2,1,NA,NA,1,NA,1,NA,NA,71,NA,NA,71,NA,71,NA,NA,3,3
135532443,2-[3-[4-(4-Chlorophenyl)piperazin-1-yl]propyl]-1H-quinazolin-4-one,382.9,C21H23ClN4O,"InChI=1S/C21H23ClN4O/c22-16-7-9-17(10-8-16)26-14-12-25(13-15-26)11-3-6-20-23-19-5-2-1-4-18(19)21(27)24-20/h1-2,4-5,7-10H,3,6,11-15H2,(H,23,24,27)",C1CN(CCN1CCCC2=NC3=CC=CC=C3C(=O)N2)C4=CC=C(C=C4)Cl,WNEWPRAKPXLTSH-UHFFFAOYSA-N,2,3.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
135533054,Dynasore,322.3,C18H14N2O4,"InChI=1S/C18H14N2O4/c21-15-6-5-11(7-17(15)23)10-19-20-18(24)14-8-12-3-1-2-4-13(12)9-16(14)22/h1-10,21-23H,(H,20,24)/b19-10+",C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3)O)O)O,SYNDQCRDGGCQRZ-VXLYETTFSA-N,7,3.6,7,NA,2,9,NA,11,NA,1,457,NA,130,587,NA,718,NA,65,5,30
135538169,"[Dimethylamino-[[15,25,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium",1095.5,C56H70N16S4,"InChI=1S/C56H70N16S4/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-34(30-74-54(67(5)6)68(7)8)26-42(38)50(59-46)61-48-40-24-20-36(32-76-56(71(13)14)72(15)16)28-44(40)52(63-48)64-51-43-27-35(19-23-39(43)47(60-49)62-51)31-75-55(69(9)10)70(11)12/h17-28H,29-32H2,1-16H3,(H2,57,58,59,60,61,62,63,64)/q+4",CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2N3)CSC(=[N+](C)C)N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C,BUCXYRYYLHZBTH-UHFFFAOYSA-N,0,7.7,8,2,NA,1,NA,14,NA,NA,388,97,NA,48,NA,679,NA,NA,4,25
135538685,(+)-Carbovir,247.25,C11H13N5O2,"InChI=1S/C11H13N5O2/c12-11-14-9-8(10(18)15-11)13-5-16(9)7-2-1-6(3-7)4-17/h1-2,5-7,17H,3-4H2,(H3,12,14,15,18)/t6-,7+/m0/s1",C1[C@H](C=C[C@H]1N2C=NC3=C2N=C(NC3=O)N)CO,XSSYCIGJYCVRRK-NKWVEPMBSA-N,7,-0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
135539077,Luminespib,465.5,C26H31N3O5,"InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)",CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C,NDAZATDQFDPQBD-UHFFFAOYSA-N,11,3.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,1,1
135539427,Trimedoxime,286.33,C15H18N4O2,"InChI=1S/C15H16N4O2/c20-16-12-14-2-8-18(9-3-14)6-1-7-19-10-4-15(5-11-19)13-17-21/h2-5,8-13H,1,6-7H2/p+2",C1=C[N+](=CC=C1/C=N/O)CCC[N+]2=CC=C(C=C2)/C=N/O,LJYGXPCCGGSATE-UHFFFAOYSA-P,8,1.4,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,NA,1,1
135540424,Neoechinulin,391.5,C23H25N3O3,"InChI=1S/C23H25N3O3/c1-6-23(4,5)19-16(12-18-20(27)26-22(29)21(28)25-18)15-10-9-14(8-7-13(2)3)11-17(15)24-19/h6-7,9-12H,1,8H2,2-5H3,(H,25,28)(H2,26,27,29)/b16-12+",CC(=CCC1=CC2=C(C=C1)/C(=C\\C3=C(NC(=O)C(=O)N3)O)/C(=N2)C(C)(C)C=C)C,WGQHFCXVVFMQEB-FOWTUZBSSA-N,4,4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
135541419,"4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1-(2-chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-",356.73,C15H12ClF3N4O,"InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1",C[C@H](CC1=NC2=C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F,FFPXPXOAFQCNBS-MRVPVSSYSA-N,9,3.5,7,NA,NA,NA,NA,1,NA,NA,589,NA,NA,NA,NA,84,NA,NA,2,8
135541438,"2-(4-Bromophenylamino)-5-(2,4-dihydroxyphenyl)-1,3,4-thiadiazole",364.22,C14H10BrN3O2S,"InChI=1S/C14H10BrN3O2S/c15-8-1-3-9(4-2-8)16-14-18-17-13(21-14)11-6-5-10(19)7-12(11)20/h1-7,19-20H,(H,16,18)",C1=CC(=CC=C1NC2=NN=C(S2)C3=C(C=C(C=C3)O)O)Br,VCTOBJGNKZRLJM-UHFFFAOYSA-N,1,3.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135541675,(E)-Imidacloprid,255.66,C9H10ClN5O2,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",C1CN(/C(=N\\[N+](=O)[O-])/N1)CC2=CN=C(C=C2)Cl,YWTYJOPNNQFBPC-UHFFFAOYSA-N,12,1.2,NA,NA,NA,2,1,NA,NA,NA,NA,NA,NA,110,55,NA,NA,NA,2,3
135543624,"2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)-pyridine-3,5-dicarbonitrile",348.4,C17H12N6OS,"InChI=1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)",C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)O,OFHKDLYFKPBXER-UHFFFAOYSA-N,8,2.3,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,1,2
135543744,Mimopezil,410.9,C23H23ClN2O3,"InChI=1S/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4+,25-12?/t14-,23+/m0/s1",C/C=C/1\\[C@@H]2CC3=C([C@]1(CC(=C2)C)N=CC4=C(C(=CC(=C4)Cl)OC)O)C=CC(=O)N3,UYRWZANUXPUEPQ-OWNLDCJBSA-N,5,2.6,5,1,NA,NA,NA,1,NA,NA,438,88,NA,NA,NA,88,NA,NA,3,7
135550179,Rifampicine,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\\N5CCN(CC5)C)/C,JQXXHWHPUNPDRT-KCFDLMDRSA-N,14,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
135555426,(NZ)-N-[[1-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine,258.279,C13H14N4O2,"InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2",C1=C[N+](=CC=C1/C=N\\O)C[N+]2=CC=C(C=C2)/C=N\\O,CMMIGIRGSXYBDN-UHFFFAOYSA-P,1,1.3,2,NA,NA,1,NA,NA,NA,NA,144,NA,NA,72,NA,NA,NA,NA,2,3
135562703,N-(Deoxyguanosin-8-yl)-1-aminopyrene,482.5,C26H22N6O4,"InChI=1S/C26H22N6O4/c27-25-30-23-22(24(35)31-25)29-26(32(23)19-10-17(34)18(11-33)36-19)28-16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)21(14)20(12)13/h1-9,17-19,33-34H,10-11H2,(H,28,29)(H3,27,30,31,35)/t17-,18+,19+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2NC4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)CO)O,QBMJHUSBJZIUSS-IPMKNSEASA-N,5,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
135564529,Cyclic guanosine monophosphate-adenosine monophosphate,674.4,C20H24N10O13P2,"InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1",C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O)O,XRILCFTWUCUKJR-INFSMZHSSA-N,7,-5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
135564558,"6-((3S,4S)-4-Methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidin-4-one",395.5,C20H25N7O2,"InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1",C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5,IWXUVYOOUMLUTQ-CZUORRHYSA-N,9,0,9,1,2,NA,NA,NA,NA,NA,744,83,165,NA,NA,NA,NA,NA,3,12
135564570,2-Hydroxy-3-(5-(morpholinomethyl)pyridin-2-yl)-1H-indole-5-carbonitrile,334.4,C19H18N4O2,"InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2",C1COCCN1CC2=CN=C(C=C2)C3=C(NC4=C3C=C(C=C4)C#N)O,BLTVBQXJFVRPFK-UHFFFAOYSA-N,8,1.8,1,NA,NA,1,NA,1,NA,NA,90,NA,NA,90,NA,90,NA,NA,3,3
135564749,Apabetalone,370.4,C20H22N2O5,"InChI=1S/C20H22N2O5/c1-11-7-13(8-12(2)18(11)27-6-5-23)19-21-15-9-14(25-3)10-16(26-4)17(15)20(24)22-19/h7-10,23H,5-6H2,1-4H3,(H,21,22,24)",CC1=CC(=CC(=C1OCCO)C)C2=NC3=C(C(=CC(=C3)OC)OC)C(=O)N2,NETXMUIMUZJUTB-UHFFFAOYSA-N,10,2.3,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
135564787,"2-(3,4-Dimethoxybenzyl)-7-((2R,3R)-2-hydroxy-6-phenylhexan-3-yl)-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one",476.6,C27H32N4O4,"InChI=1S/C27H32N4O4/c1-17-25-27(33)29-24(16-20-13-14-22(34-3)23(15-20)35-4)30-31(25)26(28-17)21(18(2)32)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,32H,8,11-12,16H2,1-4H3,(H,29,30,33)/t18-,21+/m1/s1",CC1=C2C(=O)NC(=NN2C(=N1)[C@@H](CCCC3=CC=CC=C3)[C@@H](C)O)CC4=CC(=C(C=C4)OC)OC,MYTWFJKBZGMYCS-NQIIRXRSSA-N,11,4.2,2,NA,NA,NA,NA,2,NA,NA,156,NA,NA,NA,NA,156,NA,NA,2,4
135564890,Epacadostat,438.24,C11H13BrFN7O4S,"InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)",C1=CC(=C(C=C1N=C(C2=NON=C2NCCNS(=O)(=O)N)NO)Br)F,FBKMWOJEPMPVTQ-UHFFFAOYSA-N,11,0.8,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,145,NA,NA,1,2
135564899,"4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1-cyclopentyl-1,5-dihydro-6-((3S,4S)-4-methyl-1-(6-quinoxalinylmethyl)-3-pyrrolidinyl)-",429.5,C24H27N7O,"InChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)/t15-,19-/m1/s1",C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCCC4)C(=O)N2)CC5=CC6=NC=CN=C6C=C5,SNCRCEGCQVMUBS-DNVCBOLYSA-N,7,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135565042,Branaplam,393.5,C22H27N5O2,"InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)",CC1(CC(CC(N1)(C)C)OC2=NN=C(C=C2)C3=C(C=C(C=C3)C4=CNN=C4)O)C,STWTUEAWRAIWJG-UHFFFAOYSA-N,10,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,179,NA,NA,1,2
135565082,Talazoparib,380.4,C19H14F2N6O,"InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1",CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F,HWGQMRYQVZSGDQ-HZPDHXFCSA-N,14,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,1,2
135565297,Urothione,325.4,C11H11N5O3S2,"InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19)/t3-/m1/s1",CSC1=C(SC2=C1N=C3C(=O)NC(=NC3=N2)N)[C@@H](CO)O,RPUOVNROVSNPBD-GSVOUGTGSA-N,3,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
135565465,Foliglurax,421.5,C23H23N3O3S,"InChI=1S/C23H23N3O3S/c27-25-19-13-22(20-14-23-17(15-24-20)5-11-30-23)29-21-4-3-16(12-18(19)21)2-1-6-26-7-9-28-10-8-26/h3-5,11-15,27H,1-2,6-10H2/b25-19+",C1COCCN1CCCC2=CC\\3=C(C=C2)OC(=C/C3=N\\O)C4=NC=C5C=CSC5=C4,ZTEDNASHAWNBKQ-NCELDCMTSA-N,9,3.7,NA,NA,NA,3,NA,NA,1,NA,NA,NA,NA,269,NA,NA,90,NA,2,4
135565596,Copanlisib,480.5,C23H28N8O4,"InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14,25H,2,5-12H2,1H3,(H2,24,26,27)",COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5,MWYDSXOGIBMAET-UHFFFAOYSA-N,13,0.3,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
135565635,"2-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol",308.34,C16H16N6O,"InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)",CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)N,MFAQYJIYDMLAIM-UHFFFAOYSA-N,8,2,1,NA,NA,1,NA,2,NA,NA,68,NA,NA,68,NA,136,NA,NA,3,4
135565672,Deferitazole,399.5,C18H25NO7S,"InChI=1S/C18H25NO7S/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2/h3-5,20H,6-12H2,1-2H3,(H,21,22)/t18-/m1/s1",C[C@@]1(CSC(=N1)C2=C(C(=CC=C2)OCCOCCOCCOC)O)C(=O)O,AWHIMFSHNAAMBM-GOSISDBHSA-N,7,1.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,86,NA,86,NA,NA,2,2
135565674,Dabigatran etexilate,627.7,C34H41N7O5,"InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)",CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4,KSGXQBZTULBEEQ-UHFFFAOYSA-N,14,5.3,3,2,NA,1,NA,1,NA,NA,174,116,NA,58,NA,58,NA,NA,4,7
135565709,Adavivint,505.5,C29H24FN7O,"InChI=1S/C29H24FN7O/c1-16(2)8-26(38)33-21-10-19(12-31-13-21)17-6-7-24-22(11-17)28(37-36-24)29-34-25-15-32-14-23(27(25)35-29)18-4-3-5-20(30)9-18/h3-7,9-16H,8H2,1-2H3,(H,33,38)(H,34,35)(H,36,37)",CC(C)CC(=O)NC1=CN=CC(=C1)C2=CC3=C(C=C2)NN=C3C4=NC5=C(N4)C=NC=C5C6=CC(=CC=C6)F,AQDWDWAYVBQMAM-UHFFFAOYSA-N,7,4.5,1,NA,NA,NA,NA,1,NA,NA,83,NA,NA,NA,NA,83,NA,NA,2,2
135565884,Zanubrutinib,471.5,C27H29N5O3,"InChI=1S/C27H29N5O3/c1-2-23(33)31-16-13-18(14-17-31)22-12-15-29-27-24(26(28)34)25(30-32(22)27)19-8-10-21(11-9-19)35-20-6-4-3-5-7-20/h2-11,18,22,29H,1,12-17H2,(H2,28,34)/t22-/m0/s1",C=CC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N,RNOAOAWBMHREKO-QFIPXVFZSA-N,12,3.5,1,NA,NA,NA,NA,NA,NA,NA,72,NA,NA,NA,NA,NA,NA,NA,1,1
135565903,Opicapone,413.2,C15H10Cl2N4O6,"InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3",CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-],ASOADIZOVZTJSR-UHFFFAOYSA-N,14,3.4,1,1,NA,64,NA,6,3,NA,73,73,NA,4693,NA,440,220,NA,5,75
135566108,L-Erythro-neopterin,253.22,C9H11N5O4,"InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)/t4-,6+/m0/s1",C1=C(N=C2C(=O)NC(=NC2=N1)N)[C@H]([C@H](CO)O)O,BMQYVXCPAOLZOK-UJURSFKZSA-N,6,-3.5,36,32,6,14,1,41,11,1,1768,1572,295,688,49,2014,540,49,8,142
135566136,"3-[18-(2-Carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-[(1S)-1-hydroxy-5,9,13-trimethyltetradecyl]-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid",805.1,C49H64N4O6,"InChI=1S/C49H64N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,23-30,46,50,54-55H,1,10-22H2,2-8H3,(H,56,57)(H,58,59)/t29?,30?,46-/m0/s1",CC1=C(C2=CC3=NC(=CC4=C(C(=CO)C(=N4)C=C5C(=C(C(=N5)C=C1N2)[C@H](CCCC(C)CCCC(C)CCCC(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C,LCKWREOBJODFHJ-WXPNQYHLSA-N,0,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
135566354,"(3Ar,5r,6s,7r,7ar)-2-(Ethylamino)-5-(Hydroxymethyl)-5,6,7,7a-Tetrahydro-3ah-Pyrano[3,2-D][1,3]thiazole-6,7-Diol",248.3,C9H16N2O4S,"InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1",CCN=C1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O,PPAIMZHKIXDJRN-FMDGEEDCSA-N,9,-0.7,9,NA,NA,2,NA,9,NA,NA,647,NA,NA,144,NA,647,NA,NA,3,20
135566401,8-Oxo-dGDP,443.2,C10H15N5O11P2,"InChI=1S/C10H15N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)O)O,LJMLTZSNWOCYNQ-VPENINKCSA-N,7,-5.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
135567227,"[(2~{R},3~{R},4~{R},5~{R})-5-(2-Azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl [phosphonooxy(selanyl)phosphoryl] hydrogen phosphate",614.21,C12H20N5O13P3Se,"InChI=1S/C12H19N5O13P3Se/c1-16-4-17(9-6(16)10(19)15-12(13)14-9)11-8(26-2)7(18)5(28-11)3-27-32(23,24)30-33(25,34)29-31(20,21)22/h4-5,7-8,11,18H,3H2,1-2H3,(H5-,13,14,15,19,20,21,22,23,24)/p+1/t5-,7-,8-,11-,33-/m1/s1",CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[P@@](=O)(OP(=O)(O)O)[Se])O)OC,DKWDYRTUXWILDF-ZRDSBRMSSA-O,2,NULL,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,NA,NA,NA,1,1
135573954,MAHMA NONOate,204.27,C8H20N4O2,"InChI=1S/C8H20N4O2/c1-9-7-5-3-4-6-8-11(2)12(14)10-13/h9,13H,3-8H2,1-2H3",CNCCCCCCN(C)[N+](=NO)[O-],KQHAZGURWZYZJG-UHFFFAOYSA-N,4,1.5,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,245,NA,NA,1,3
135574542,"6,7-Isoquinolinediol",161.16,C9H7NO2,"InChI=1S/C9H7NO2/c11-8-3-6-1-2-10-5-7(6)4-9(8)12/h1-5,11-12H",C1=CN=CC2=CC(=C(C=C21)O)O,LOIDKAGDLUKYNE-UHFFFAOYSA-N,2,1.4,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,2,2
135574835,Cytidylyl-(5'-3')-5'-inosinic acid homopolymer,653.4,C19H25N7O15P2,"InChI=1S/C19H25N7O15P2/c20-9-1-2-25(19(31)24-9)17-12(28)11(27)7(39-17)3-38-43(35,36)41-14-8(4-37-42(32,33)34)40-18(13(14)29)26-6-23-10-15(26)21-5-22-16(10)30/h1-2,5-8,11-14,17-18,27-29H,3-4H2,(H,35,36)(H2,20,24,31)(H,21,22,30)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C4N=CNC5=O)COP(=O)(O)O)O)O,AMPGKCGKDFMFND-KPKSGTNCSA-N,5,-7.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
135582773,"2,2-Diamino-4-[(2-deoxy-beta-d-erythro-pentofuranosyl)amino]-5(2h)-oxazolone",246.22,C8H14N4O5,"InChI=1S/C8H14N4O5/c9-8(10)12-6(7(15)17-8)11-5-1-3(14)4(2-13)16-5/h3-5,13-14H,1-2,9-10H2,(H,11,12)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1/N=C/2\\C(=O)OC(N2)(N)N)CO)O,JUIZNKLBUQGNHU-VPENINKCSA-N,3,-2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
135600345,5'-Deoxy-5'-thioinosine 5'-monophosphate,364.27,C10H13N4O7PS,"InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(18,19)23)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,23)/t4-,6-,7-,10-/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=S)(O)O)O)O,GEIYZNFNTVEVJJ-KQYNXXCUSA-N,4,-1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,1,1
135616202,"8H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine",160.14,C6H4N6,"InChI=1S/C6H4N6/c1-4-5(11-9-1)8-3-12-6(4)7-2-10-12/h1-3H,(H,9,11)",C1=NNC2=C1C3=NC=NN3C=N2,UVCLVQXCCHSVTH-UHFFFAOYSA-N,2,0.1,NA,NA,NA,7,NA,3,NA,NA,NA,NA,NA,589,NA,252,NA,NA,2,10
135616724,Guanylyl-(5'-3')-cytidylyl-(5'-3')-adenosine,917.6,C29H37N13O18P2,"InChI=1S/C29H37N13O18P2/c30-12-1-2-40(29(49)37-12)26-18(47)20(60-61(50,51)54-4-10-15(44)16(45)25(57-10)42-8-36-14-23(42)38-28(32)39-24(14)48)11(58-26)5-55-62(52,53)59-19-9(3-43)56-27(17(19)46)41-7-35-13-21(31)33-6-34-22(13)41/h1-2,6-11,15-20,25-27,43-47H,3-5H2,(H,50,51)(H,52,53)(H2,30,37,49)(H2,31,33,34)(H3,32,38,39,48)/t9-,10-,11-,15-,16-,17-,18-,19-,20-,25-,26-,27-/m1/s1",C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)O)O,NHXYUHYHGKDTTM-POYLIAOGSA-N,4,-9.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,1,1
135618175,Dibutyryl cyclic gmp,485.4,C18H24N5O9P,"InChI=1S/C18H24N5O9P/c1-3-5-10(24)20-18-21-15-12(16(26)22-18)19-8-23(15)17-14-13(31-33(27,28)32-14)9(30-17)7-29-11(25)6-4-2/h8-9,13-14,17H,3-7H2,1-2H3,(H,27,28)(H2,20,21,22,24,26)/t9-,13-,14-,17-/m1/s1",CCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)COC(=O)CCC)OP(=O)(O4)O,QYBMFOHWPCKWQB-KRQFVHPKSA-N,5,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,1,1
135625500,"(2R,3R)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-8-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-2-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate",716.6,C36H28O16,"InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=CC(=C(C(=C4C(=O)C(=C3)O)O)O)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O,AATSUYYYTHJRJO-RZYARBFNSA-N,5,3.5,1,NA,NA,1,NA,NA,NA,NA,85,NA,NA,85,NA,NA,NA,NA,2,2
135645806,"1H-Pyrrolo[2,3-f]quinoline",168.19,C11H8N2,"InChI=1S/C11H8N2/c1-2-9-10(12-6-1)4-3-8-5-7-13-11(8)9/h1-7,12H",C1=CNC2=CC=C3C=CN=C3C2=C1,NJBMMMJOXRZENQ-UHFFFAOYSA-N,5,1.7,2,NA,1,3,NA,7,NA,NA,145,NA,73,218,NA,508,NA,NA,4,13
135656805,"3-[(3-Methoxyphenyl)carbamoyl]-7-[(E)-2-phenylethenyl]-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid",416.4,C23H20N4O4,"InChI=1S/C23H20N4O4/c1-31-18-9-5-8-16(12-18)25-22(28)19-14-24-27-17(11-10-15-6-3-2-4-7-15)13-20(23(29)30)26-21(19)27/h2-14,17,26H,1H3,(H,25,28)(H,29,30)/b11-10+",COC1=CC=CC(=C1)NC(=O)C2=C3NC(=CC(N3N=C2)/C=C/C4=CC=CC=C4)C(=O)O,HLPJQGAKUYOPQS-ZHACJKMWSA-N,1,3.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
135659042,Sparstolonin B,268.22,C15H8O5,"InChI=1S/C15H8O5/c16-7-1-3-11-8(5-7)9-6-19-15(18)14-10(17)2-4-12(20-11)13(9)14/h1-6,16,18H",C1=CC2=C(C=C1O)C3=COC(=C4C3=C(O2)C=CC4=O)O,KUPDHLFGNQEASI-UHFFFAOYSA-N,5,1.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
135659046,N-[3-[(2-Oxo-1-naphthalenylidene)methylamino]phenyl]-2-phenylpropanamide,394.5,C26H22N2O2,"InChI=1S/C26H22N2O2/c1-18(19-8-3-2-4-9-19)26(30)28-22-12-7-11-21(16-22)27-17-24-23-13-6-5-10-20(23)14-15-25(24)29/h2-18,29H,1H3,(H,28,30)",CC(C1=CC=CC=C1)C(=O)NC2=CC(=CC=C2)N=CC3=C(C=CC4=CC=CC=C43)O,HQSSEGBEYORUBY-UHFFFAOYSA-N,8,5.5,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,1,2
135659055,Pyridoxal phosphate gamma-glutamyl hydrazone,390.29,C13H19N4O8P,"InChI=1S/C13H19N4O8P/c1-7-12(19)9(8(4-15-7)6-25-26(22,23)24)5-16-17-11(18)3-2-10(14)13(20)21/h4-5,10,19H,2-3,6,14H2,1H3,(H,17,18)(H,20,21)(H2,22,23,24)/b16-5+/t10-/m0/s1",CC1=NC=C(C(=C1O)/C=N/NC(=O)CC[C@@H](C(=O)O)N)COP(=O)(O)O,NAWSLINTBVUWDC-VIMFPOPESA-N,4,-5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
135659062,"(Z)-3-((3-((Dimethylamino)methyl)phenylamino)(phenyl)methylene)-N,N-dimethyl-2-oxoindoline-6-carboxamide",440.5,C27H28N4O2,"InChI=1S/C27H28N4O2/c1-30(2)17-18-9-8-12-21(15-18)28-25(19-10-6-5-7-11-19)24-22-14-13-20(27(33)31(3)4)16-23(22)29-26(24)32/h5-16,29,32H,17H2,1-4H3",CN(C)CC1=CC(=CC=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)N(C)C)O,ZGXOBLVQIVXKEB-UHFFFAOYSA-N,8,4.5,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,79,NA,79,NA,NA,2,2
135659063,Fenobam,266.68,C11H11ClN4O2,"InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)",CN\\1CC(=O)N/C1=N/C(=O)NC2=CC(=CC=C2)Cl,DWPQODZAOSWNHB-UHFFFAOYSA-N,11,1.2,1,1,NA,4,NA,3,3,NA,76,76,NA,303,NA,227,227,NA,5,12
135665293,3-(4-Methylpiperazinyliminomethyl)rifamycin SV,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20?",CC1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)/C,JQXXHWHPUNPDRT-OQZGDZPQSA-N,10,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
135665556,Vulgaxanthin I,339.3,C14H17N3O7,"InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4?",C\\1C(NC(=C/C1=C\\C=NC(CCC(=O)N)C(=O)O)C(=O)O)C(=O)O,PDBJJFJKNSKTSW-YDJKRUCUSA-N,2,-1.2,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
135705158,(NZ)-N-[[1-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine,288.3,C14H16N4O3,"InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2",C1=C[N+](=CC=C1/C=N\\O)COC[N+]2=CC=C(C=C2)/C=N\\O,HIGRLDNHDGYWQJ-UHFFFAOYSA-P,5,1.1,3,NA,NA,NA,NA,1,NA,NA,190,NA,NA,NA,NA,63,NA,NA,2,4
135713853,"5,5-Dimethyl-1,2,3-cyclohexanetrione 1,2-dioxime 3-thiosemicarbazone",257.32,C9H15N5O2S,"InChI=1S/C9H15N5O2S/c1-9(2)3-5(11-12-8(10)17)7(14-16)6(4-9)13-15/h15-16H,3-4H2,1-2H3,(H3,10,12,17)/b11-5-,13-6+,14-7-",CC1(C/C(=N/NC(=S)N)/C(=N/O)/C(=N/O)/C1)C,PNHVXXUMHKJRKJ-RPSULYRYSA-N,3,0.6,NA,1,NA,1,NA,NA,NA,NA,NA,84,NA,84,NA,NA,NA,NA,2,2
135718444,"2-Aza-2-desamino-5,8-dideazafolic acid",425.4,C20H19N5O6,"InChI=1S/C20H19N5O6/c26-17(27)8-7-16(20(30)31)22-18(28)12-2-4-13(5-3-12)21-10-11-1-6-15-14(9-11)19(29)24-25-23-15/h1-6,9,16,21H,7-8,10H2,(H,22,28)(H,26,27)(H,30,31)(H,23,24,29)/t16-/m0/s1",C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CC3=C(C=C2)N=NNC3=O,YKORUANEKZOBMT-INIZCTEOSA-N,4,1.6,1,1,NA,NA,NA,1,NA,NA,100,100,NA,NA,NA,100,NA,NA,3,3
135718449,9-(1'-Hydroxy-2'-(hydroxymethyl)ethoxy)methylguanine,255.23,C9H13N5O4,"InChI=1S/C9H13N5O4/c1-4-11-6-7(12-9(10)13-8(6)17)14(4)18-5(16)2-3-15/h5,15-16H,2-3H2,1H3,(H3,10,12,13,17)",CC1=NC2=C(N1OC(CCO)O)N=C(NC2=O)N,SJMWNKHVSBDTDK-UHFFFAOYSA-N,3,-1.2,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,NA,NA,NA,NA,NA,2,2
135735917,Liproxstatin-1,340.8,C19H21ClN4,"InChI=1S/C19H21ClN4/c20-15-5-3-4-14(12-15)13-22-18-19(8-10-21-11-9-19)24-17-7-2-1-6-16(17)23-18/h1-7,12,21,24H,8-11,13H2,(H,22,23)",C1CNCCC12C(=NCC3=CC(=CC=C3)Cl)NC4=CC=CC=C4N2,YAFQFNOUYXZVPZ-UHFFFAOYSA-N,6,3.2,1,NA,NA,6,NA,8,NA,NA,74,NA,NA,443,NA,591,NA,NA,3,15
135742439,3-Nitro-1H-indazole,163.13,C7H5N3O2,"InChI=1S/C7H5N3O2/c11-10(12)7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H,8,9)",C1=CC2=C(NN=C2C=C1)[N+](=O)[O-],OWIRCRREDNEXTA-UHFFFAOYSA-N,4,1.7,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,87,NA,NA,87,NA,2,2
135743577,(E)-N'-(1-(5-Chloro-2-hydroxyphenyl)ethylidene)-3-(morpholinosulfonyl)benzohydrazide,437.9,C19H20ClN3O5S,"InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)/b21-13+",C/C(=N\\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)/C3=C(C=CC(=C3)Cl)O,NKUDGJUBIVEDTF-FYJGNVAPSA-N,8,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
135743630,(E)-3-(2-(1H-Tetrazol-5-YL)vinyl)-6-fluoro-1H-indole,229.21,C11H8FN5,"InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)/b4-1+",C1=CC2=C(C=C1F)NC=C2/C=C/C3=NNN=N3,JDBSZVDIUIRSDG-DAFODLJHSA-N,7,2,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,82,NA,165,NA,NA,2,3
135764863,2-Thiophenaldehyde 2-pyridylhydrazone,229.3,C12H11N3S,"InChI=1S/C12H11N3S/c16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12/h1-9,16H,(H,13,15)/b14-9+",C1=CC=C(C(=C1)/C=N/NC2=CC=CC=N2)S,INCHANCIPURAPN-NTEUORMPSA-N,3,3,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
135764938,"3-[(17Z)-18-(2-Carboxyethyl)-7-ethenyl-17-(hydroxymethylidene)-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-22H-porphyrin-2-yl]propanoic acid",805.1,C49H64N4O6,"InChI=1S/C49H64N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,23-30,46,50,54-55H,1,10-22H2,2-8H3,(H,56,57)(H,58,59)/b37-27-,39-25?,40-24?,41-23?,42-26?",CC1=C(C2=CC3=NC(=CC4=C(/C(=C/O)/C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CCCC(C)CCCC(C)CCCC(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C,LCKWREOBJODFHJ-HQQJQZLXSA-N,0,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
135767295,Oxoguanine,165.11,C5H3N5O2,"InChI=1S/C5H3N5O2/c11-4-2-3(7-1-6-2)8-5(9-4)10-12/h1H,(H2,6,7,8,9,11)",C1=NC2=C(N1)C(=O)NC(=N2)N=O,WMHLZRDNWFNTCU-UHFFFAOYSA-N,2,-0.7,1,1,NA,2,NA,4,NA,NA,71,71,NA,143,NA,285,NA,NA,4,8
135771852,8-Nitroguanosine,328.24,C10H12N6O7,"InChI=1S/C10H12N6O7/c11-9-13-6-3(7(20)14-9)12-10(16(21)22)15(6)8-5(19)4(18)2(1-17)23-8/h2,4-5,8,17-19H,1H2,(H3,11,13,14,20)/t2-,4-,5-,8-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2[N+](=O)[O-])O)O)O,KGUOMRFOXYDMAH-UMMCILCDSA-N,4,-1.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,165,NA,NA,1,2
135771870,8-Nitro-2'-deoxyguanosine,312.24,C10H12N6O6,"InChI=1S/C10H12N6O6/c11-9-13-7-6(8(19)14-9)12-10(16(20)21)15(7)5-1-3(18)4(2-17)22-5/h3-5,17-18H,1-2H2,(H3,11,13,14,19)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2[N+](=O)[O-])CO)O,BECVUBIJIDVYQQ-VPENINKCSA-N,4,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
135779804,N-(2-Chloro-thiazol-5-ylmethyl)-N'-methyl-N''-nitroguanidine,249.68,C6H8ClN5O2S,"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)",CNC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl,PGOOBECODWQEAB-UHFFFAOYSA-N,11,1.3,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
135783053,"8,5'-Cyclo-2'-deoxyguanosine",265.23,C10H11N5O4,"InChI=1S/C10H11N5O4/c11-10-13-7-4(9(18)14-10)12-8-5(17)6-2(16)1-3(19-6)15(7)8/h2-3,5-6,16-17H,1H2,(H3,11,13,14,18)/t2-,3+,5-,6-/m0/s1",C1[C@@H]([C@H]2[C@@H](C3=NC4=C(N3[C@@H]1O2)N=C(NC4=O)N)O)O,JYCOZDWXEDYCIX-VPXOEYFHSA-N,4,-2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,169,NA,NA,1,2
135788037,"7H-Pyrrolo[3,2-f]quinoxaline",169.18,C10H7N3,"InChI=1S/C10H7N3/c1-2-9-10(13-6-5-12-9)7-3-4-11-8(1)7/h1-6,12H",C1=CN=C2C3=CC=NC3=CC=C2N1,RMIFGSLDMMIENP-UHFFFAOYSA-N,4,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
135804811,Urothion,325.4,C11H11N5O3S2,"InChI=1S/C11H11N5O3S2/c1-20-7-4-10(21-6(7)3(18)2-17)14-8-5(13-4)9(19)16-11(12)15-8/h3,17-18H,2H2,1H3,(H3,12,14,15,16,19)",CSC1=C(SC2=C1N=C3C(=O)NC(=NC3=N2)N)C(CO)O,RPUOVNROVSNPBD-UHFFFAOYSA-N,6,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
135857091,4-[1-(4-Hydroxyphenyl)-4-methyl-5-[4-(3-piperidin-1-ylpropyl)phenyl]pyrazol-3-yl]phenol,467.6,C30H33N3O2,"InChI=1S/C30H33N3O2/c1-22-29(24-11-15-27(34)16-12-24)31-33(26-13-17-28(35)18-14-26)30(22)25-9-7-23(8-10-25)6-5-21-32-19-3-2-4-20-32/h7-18,34-35H,2-6,19-21H2,1H3",CC1=C(N(N=C1C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C4=CC=C(C=C4)CCCN5CCCCC5,XXRGLZUCVWZDBP-UHFFFAOYSA-N,6,6.4,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,238,NA,NA,1,3
135860101,"trans-1-Cyclopentyl-6-(4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one",429.5,C24H27N7O,"InChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)/t15-,19-/m0/s1",C[C@H]1CN(C[C@@H]1C2=NC3=C(C=NN3C4CCCC4)C(=O)N2)CC5=CC6=NC=CN=C6C=C5,SNCRCEGCQVMUBS-KXBFYZLASA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135867898,2-[(4-Ethoxyphenyl)amino]-N'-[(1E)-(2-hydroxynaphthalen-1-yl)methylidene]acetohydrazide,363.4,C21H21N3O3,"InChI=1S/C21H21N3O3/c1-2-27-17-10-8-16(9-11-17)22-14-21(26)24-23-13-19-18-6-4-3-5-15(18)7-12-20(19)25/h3-13,22,25H,2,14H2,1H3,(H,24,26)/b23-13-",CCOC1=CC=C(C=C1)NCC(=O)N/N=C\\C2=C(C=CC3=CC=CC=C32)O,JWRJGCUSLSJMMD-QRVIBDJDSA-N,5,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
135871118,3-Methoxytyramine-betaxanthin,360.4,C18H20N2O6,"InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7?/t14-/m0/s1",COC1=C(C=CC(=C1)CCN=C/C=C/2\\C[C@H](NC(=C2)C(=O)O)C(=O)O)O,SBHOSQZNRDXQAX-RSCAPTSMSA-N,4,1.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
135876149,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-SBMPKVQQSA-N,12,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
135886635,AAA+ ATPase motor cytoplasmic dynein inhibitor,392.6,C17H8Cl3N3O2,"InChI=1S/C17H8Cl3N3O2/c18-8-1-3-10(13(20)5-8)15(24)12(7-21)16-22-14-6-9(19)2-4-11(14)17(25)23-16/h1-6,24H,(H,22,23,25)/b15-12-",C1=CC2=C(C=C1Cl)N=C(NC2=O)/C(=C(/C3=C(C=C(C=C3)Cl)Cl)\\O)/C#N,HVJSIEVASHGLBF-QINSGFPZSA-N,4,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
135894299,"Imidazo[4,5-F][1,10]phenanthroline",220.23,C13H8N4,"InChI=1S/C13H8N4/c1-3-8-10(14-5-1)11-9(4-2-6-15-11)13-12(8)16-7-17-13/h1-7,14H",C1=CC2=C3C(=NC=N3)C4=CC=CNC4=C2N=C1,QMXBFHATIGMMHA-UHFFFAOYSA-N,4,1.3,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
135894422,Hypochromin B,556.5,C30H20O11,"InChI=1S/C30H20O11/c1-10(31)3-12-5-16(33)28-22(41-12)7-14-24(18(35)9-20(37)26(14)30(28)39)23-13-6-21-27(15(32)4-11(2)40-21)29(38)25(13)19(36)8-17(23)34/h4-9,32-33,36-39H,3H2,1-2H3",CC1=CC(=C2C(=CC3=C(C(=O)C=C(C3=C2O)O)C4=C5C=C6C(=C(C=C(O6)CC(=O)C)O)C(=C5C(=CC4=O)O)O)O1)O,RMLHCYCRDFRDST-UHFFFAOYSA-N,6,-0.3,NA,NA,1,NA,NA,1,NA,NA,NA,NA,90,NA,NA,90,NA,NA,2,2
135900090,Rifampin,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)/C,JQXXHWHPUNPDRT-ZNQWNCHJSA-N,15,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
135905396,"(4R,6S,7E,15R,17R)-N-Cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide",749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8+/t23-,24-,27?,28-,38-/m1/s1",CC1=C(C=CC2=C1N=C(C=C2O[C@H]3C[C@@H]4C(C3)C(=O)N[C@@]5(C[C@H]5/C=C/CCCCN(C4=O)C)C(=O)NS(=O)(=O)C6CC6)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-YHIMFGIGSA-N,9,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
135908334,3-Methyl Adenine-d3,152.17,C6H7N5,"InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,7H,1H3,(H,8,9)/i1D3",[2H]C([2H])([2H])N1C=NC(=N)C2=C1N=CN2,ZPBYVFQJHWLTFB-FIBGUPNXSA-N,3,-0.2,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
135908617,Osoresnontrine,311.34,C16H17N5O2,"InChI=1S/C16H17N5O2/c22-16-13-10-18-21(12-4-7-23-8-5-12)15(13)19-14(20-16)9-11-3-1-2-6-17-11/h1-3,6,10,12H,4-5,7-9H2,(H,19,20,22)",C1COCCC1N2C3=C(C=N2)C(=O)NC(=N3)CC4=CC=CC=N4,BZTIJCSHNVZMES-UHFFFAOYSA-N,10,0.2,4,2,NA,NA,NA,NA,NA,NA,339,169,NA,NA,NA,NA,NA,NA,2,6
135921123,Pharmakon1600-01500529,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21?,23-,24-,25-,29+,34+,35-,39+,43+/m1/s1",C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C(C(=C(C(=C43)O)/C=N/N5CCN(CC5)C)NC(=O)/C(=C\\C=C\\C([C@@H]([C@H]([C@H]([C@H]([C@H]1OC(=O)C)C)O)C)O)C)/C)O)O)C)C)OC,JQXXHWHPUNPDRT-BUTCOYSSSA-N,12,4.9,4,4,NA,2,NA,NA,NA,NA,175,175,NA,88,NA,NA,NA,NA,3,10
135921134,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\\N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-JMBFWHOVSA-N,10,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
135925261,"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14-,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-YOPQJBRCSA-N,12,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
135925740,"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15-,24-14+,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)\\C,ZWBTYMGEBZUQTK-DNEPJJHDSA-N,10,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
135925741,"[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+/t21-,23+,24+,25+,29-,34-,35+,39-,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-FYVOWHBNSA-N,10,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
135933067,8-Hydroxy Guanosine,299.24,C10H13N5O6,"InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4+,5-,8-/m1/s1",C([C@@H]1[C@@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)NC2=O)O)O)O,FPGSEBKFEJEOSA-SAFLGMAISA-N,6,-3.6,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,1,1
135935708,"4-[(E)-2-[2-(4-Hydroxyphenyl)ethylamino]vinyl]-2,3-dihydropyridine-2,6-dicarboxylic acid",330.33,C17H18N2O5,"InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6+,18-8?",C\\1C(NC(=C/C1=C\\C=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O,LWXJBFFPVPUUSL-ULITZQHHSA-N,2,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
135950975,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14+,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)\\C,ZWBTYMGEBZUQTK-ASBZJICESA-N,10,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
135955126,4-(N-Benzyl-C-pentadecylcarbonimidoyl)-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one,457.6,C28H43NO4,"InChI=1S/C28H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(29-21-23-18-15-14-16-19-23)26-27(31)25(22-30)33-28(26)32/h14-16,18-19,25,30-31H,2-13,17,20-22H2,1H3",CCCCCCCCCCCCCCCC(=NCC1=CC=CC=C1)C2=C(C(OC2=O)CO)O,UTTKRCGMKOEHKR-UHFFFAOYSA-N,5,8.5,3,1,NA,2,NA,4,NA,NA,223,74,NA,149,NA,297,NA,NA,4,10
135959571,(S)-Methyl 2-amino-5-(amino(nitroamino)methyleneamino)pentanoate,233.23,C7H15N5O4,"InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1",COC(=O)[C@H](CCCN/C(=N\\[N+](=O)[O-])/N)N,KCWZGJVSDFYRIX-YFKPBYRVSA-N,2,-0.9,2,NA,1,1,1,4,NA,NA,116,NA,58,58,58,232,NA,NA,5,9
135970739,n2-(1-Carboxyethyl)-2'-deoxyguanosine,339.3,C13H17N5O6,"InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5?,6-,7+,8+/m0/s1",CC(C(=O)O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O,MXNKUBJIXVVNPY-UNYLCCJPSA-N,4,-0.5,1,NA,NA,NA,NA,3,NA,NA,83,NA,NA,NA,NA,249,NA,NA,2,4
135973461,CID 135973461,125.23,C9H17,"InChI=1S/C9H17/c1-4-5-6-7-8-9(2)3/h2-8H2,1H3/q+1",CCCCCCC(=C)[CH2+],GBPGBRVMNWMLFG-UHFFFAOYSA-N,0,4.7,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,169,NA,85,NA,NA,2,3
135973496,CID 135973496,121.18,C4H9O2S,InChI=1S/C4H8O2S/c1-2-3-4-7(5)6/h1-4H2/p+1,[CH2+]CCCS(=O)O,OPAJGTHFNXAIIC-UHFFFAOYSA-O,0,0.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
135973507,CID 135973507,115.19,C7H15O,"InChI=1S/C7H15O/c1-2-3-4-5-6-7-8/h8H,1-7H2/q+1",[CH2+]CCCCCCO,LNTJUGWPXXQQEV-UHFFFAOYSA-N,0,2.7,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,NA,NA,NA,1,1
135981331,"4-Chloro-2-(1H-1,2,3-triazol-4-yl)phenol",195.6,C8H6ClN3O,"InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)",C1=CC(=C(C=C1Cl)C2=NNN=C2)O,NBDFMTBYKCBTSW-UHFFFAOYSA-N,6,1.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
135993232,CID 135993232,71.12,C4H9N,"InChI=1S/C4H9N/c1-3-5-4-2/h5H,1-4H2/q+1",[CH2]CNC[CH2+],RCQOYZXRXKGTSF-UHFFFAOYSA-N,0,0.6,3,NA,NA,NA,NA,NA,NA,NA,222,NA,NA,NA,NA,NA,NA,NA,1,3
135993235,CID 135993235,85.15,C5H11N,"InChI=1S/C5H11N/c1-4-6(3)5-2/h1,3-5H2,2H3/q+1",CCN([CH2])C[CH2+],CYYKBNMTVYAQSG-UHFFFAOYSA-N,0,1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,1,1
136036825,N-(3-Nitrophenylpyrazole)Curcumin,485.5,C27H23N3O6,"InChI=1S/C27H23N3O6/c1-35-26-14-18(8-12-24(26)31)6-10-20-16-22(11-7-19-9-13-25(32)27(15-19)36-2)29(28-20)21-4-3-5-23(17-21)30(33)34/h3-17,31-32H,1-2H3/b10-6+,11-7+",COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC(=CC=C3)[N+](=O)[O-])/C=C/C4=CC(=C(C=C4)O)OC)O,CPOCVIRWKYNKLB-JMQWPVDRSA-N,4,5.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
136053407,"[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12-,20-15?,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)\\C,ZWBTYMGEBZUQTK-WOYMMMRKSA-N,11,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
136053625,"7-Hydroxy-8-[(2-hydroxy-4-sulfonaphthalen-1-yl)diazenyl]naphthalene-1,3,6-trisulfonic acid",634.6,C20H14N2O14S4,"InChI=1S/C20H14N2O14S4/c23-13-8-14(38(28,29)30)11-3-1-2-4-12(11)18(13)21-22-19-17-9(6-16(20(19)24)40(34,35)36)5-10(37(25,26)27)7-15(17)39(31,32)33/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)",C1=CC=C2C(=C1)C(=CC(=C2N=NC3=C(C(=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)O)S(=O)(=O)O,CUZBFLNQSMIQBG-UHFFFAOYSA-N,0,1,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
136054871,"3,5-Bis(4-hydroxy-3-methoxystyryl) pyrazole",364.4,C21H20N2O4,"InChI=1S/C21H20N2O4/c1-26-20-11-14(5-9-18(20)24)3-7-16-13-17(23-22-16)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,24-25H,1-2H3,(H,22,23)",COC1=C(C=CC(=C1)C=CC2=CC(=NN2)C=CC3=CC(=C(C=C3)O)OC)O,LKLASFRCXLTNMY-UHFFFAOYSA-N,2,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
136056615,"N-Benzyl-2,3-dihydroxy-7-nitro-1-oxo-isoquinoline-4-carboxamide",355.3,C17H13N3O6,"InChI=1S/C17H13N3O6/c21-15(18-9-10-4-2-1-3-5-10)14-12-7-6-11(20(25)26)8-13(12)16(22)19(24)17(14)23/h1-8,23-24H,9H2,(H,18,21)",C1=CC=C(C=C1)CNC(=O)C2=C(N(C(=O)C3=C2C=CC(=C3)[N+](=O)[O-])O)O,FRXSLEMPODHQLS-UHFFFAOYSA-N,6,1.8,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,NA,NA,2,2
136058920,8-Azidoguanosine triphosphate,564.19,C10H15N8O14P3,"InChI=1S/C10H15N8O14P3/c11-9-14-6-3(7(21)15-9)13-10(16-17-12)18(6)8-5(20)4(19)2(30-8)1-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-5,8,19-20H,1H2,(H,25,26)(H,27,28)(H2,22,23,24)(H3,11,14,15,21)/t2-,4-,5-,8-/m1/s1",C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)N=C2N=[N+]=[N-])O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O,JOEORHHXHRXYIW-UMMCILCDSA-N,5,-5.3,2,NA,NA,NA,NA,NA,NA,NA,182,NA,NA,NA,NA,NA,NA,NA,1,2
136078744,[2-[(2-Chloro-5-nitrophenyl)diazenyl]-5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate,432.71,C14H14ClN4O8P,"InChI=1S/C14H14ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-12-4-8(19(22)23)2-3-11(12)15/h2-4,20-21H,5-6H2,1H3,(H2,24,25,26)",CC1=C(C(=C(C(=N1)N=NC2=C(C=CC(=C2)[N+](=O)[O-])Cl)COP(=O)(O)O)CO)O,RYOZMXBRDOGYMB-UHFFFAOYSA-N,7,1.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
136081439,"4-Chloro-3-(2,4-dihydroxyphenylazo)-2-hydroxybenzene-1-sulphonic acid",344.73,C12H9ClN2O6S,"InChI=1S/C12H9ClN2O6S/c13-7-2-4-10(22(19,20)21)12(18)11(7)15-14-8-3-1-6(16)5-9(8)17/h1-5,16-18H,(H,19,20,21)",C1=CC(=C(C=C1O)O)N=NC2=C(C=CC(=C2O)S(=O)(=O)O)Cl,BTAABTQYJOGWEW-UHFFFAOYSA-N,1,2.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
136095945,C1C[CH+]Cnc1,84.14,C5H10N,"InChI=1S/C5H10N/c1-2-4-6-5-3-1/h2,6H,1,3-5H2/q+1",C1C[CH+]CNC1,UFLINDFBIWNRSC-UHFFFAOYSA-N,1,0.8,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
136098617,Rifampicin quinone,820.9,C43H56N4O12,"InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C=N/N5CCN(CC5)C)/C,IHHAOHNZEKYBLG-WLSIYKJHSA-N,7,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
136109086,Aspartyl,98.08,C4H4NO2,"InChI=1S/C4H4NO2/c5-4(3-7)1-2-6/h3,5H,1H2",C([C]=O)C(=N)C=O,IPQSIUYOUFXPBE-UHFFFAOYSA-N,1,-0.7,346,13,4,9,1,63,1,1,18992,714,220,494,55,3458,55,55,8,438
136117120,Rifabutina [Spanish],847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12-,20-15-,24-14-,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)\\C,ZWBTYMGEBZUQTK-AMWSOCTHSA-N,10,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
136122621,"[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14?,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-CHTVYFSYSA-N,12,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
136126080,Methyltetrahydrofolate,459.5,C20H25N7O6,"InChI=1S/C20H25N7O6/c1-33-14(28)7-6-13(19(31)32)25-17(29)10-2-4-11(5-3-10)22-8-12-9-23-16-15(24-12)18(30)27-20(21)26-16/h2-5,12-13,22,24H,6-9H2,1H3,(H,25,29)(H,31,32)(H4,21,23,26,27,30)/t12?,13-/m0/s1",COC(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2CNC3=C(N2)C(=O)NC(=N3)N,TZBGSHAFWLGWBO-ABLWVSNPSA-N,3,-0.3,3,4,3,1,NA,NA,NA,NA,197,262,197,66,NA,NA,NA,NA,4,11
136153088,"2-Amino-6-[(1S,2R)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridine-4(1H)-one",241.25,C9H15N5O3,"InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4?,6-/m1/s1",C[C@H]([C@H](C1CNC2=C(N1)C(=O)NC(=N2)N)O)O,FNKQXYHWGSIFBK-RSJRKSSKSA-N,6,-1.9,25,8,1,104,2,39,49,NA,1279,409,51,5322,102,1996,2508,NA,7,228
136158651,CID 136158651,113.2,C7H15N,"InChI=1S/C7H15N/c1-4-7-8(5-2)6-3/h2-7H2,1H3/q+1",CCCN(C[CH2])C[CH2+],PBEZIEOSSGBDES-UHFFFAOYSA-N,0,2.2,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
136170936,"2,4-Cyclohexadien-1-one, 6-diazo-2,4-dinitro-",210.1,C6H2N4O5,InChI=1S/C6H2N4O5/c7-8-4-1-3(9(12)13)2-5(6(4)11)10(14)15/h1-2H,C1=C(C=C(C(=O)C1=[N+]=[N-])[N+](=O)[O-])[N+](=O)[O-],IUKSYUOJRHDWRR-UHFFFAOYSA-N,5,0.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
136195727,"2-[4-Oxo-2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]-N-phenylacetamide",304.37,C14H16N4O2S,"InChI=1S/C14H16N4O2S/c1-9(2)17-18-14-16-13(20)11(21-14)8-12(19)15-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,15,19)(H,16,18,20)",CC(=NN=C1NC(=O)C(S1)CC(=O)NC2=CC=CC=C2)C,MUGOTNWCTZMBLV-UHFFFAOYSA-N,4,1.4,1,1,NA,NA,NA,1,NA,NA,80,80,NA,NA,NA,80,NA,NA,3,3
136199657,"(1R,6R,8S,9R,10S,12S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15?,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@@H]2O)C6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,AMOGMTLMADGEOQ-OYOPDHJJSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
136199658,"(1R,6R,8S,10R,12S,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9-,10+,11+,15?,17?,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)OC6O4)O)O,SQOJOAFXDQDRGF-BXBKUNLHSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1085,510,NA,638,NA,893,64,64,6,51
136202214,CID 136202214,103.21,C5H11S,"InChI=1S/C5H11S/c1-3-4-5-6-2/h2-5H2,1H3/q+1",CCCCS[CH2+],PENPQWJURIIQAS-UHFFFAOYSA-N,0,2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
136213043,"2-[[5-[4-(Dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-yl]amino]oxy-4-hydroxybutanoic acid",516.6,C24H28N4O7S,"InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)",CN1CCC2=C(C1)C3=C(C=C2C4=CC=C(C=C4)S(=O)(=O)N(C)C)C(=NOC(CCO)C(=O)O)C(=O)N3,CFJRSKULEDUDKL-UHFFFAOYSA-N,4,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
136240571,Thiamet G,248.3,C9H16N2O4S,"InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)",CCN=C1NC2C(C(C(OC2S1)CO)O)O,PPAIMZHKIXDJRN-UHFFFAOYSA-N,5,-0.7,4,NA,NA,1,NA,5,NA,NA,304,NA,NA,76,NA,381,NA,NA,3,10
136246612,Rifampin;Rifamycin AMP,822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/t21?,23?,24?,25?,29?,34?,35?,39?,43-/m0/s1",CC1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)C,JQXXHWHPUNPDRT-ZWIXKHJGSA-N,12,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
136248814,Prodigiosin 25C,393.6,C25H35N3O,"InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3",CCCCCCCCCCCC1=CC=C(N1)C=C2C(=CC(=N2)C3=CC=CN3)OC,HIYSWASSDOXZLC-UHFFFAOYSA-N,4,7.2,2,NA,NA,1,NA,2,NA,NA,150,NA,NA,75,NA,150,NA,NA,3,5
136257761,"1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-nitro-3-(trideuteriomethyl)guanidine",252.7,C6H8ClN5O2S,"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/i1D3",[2H]C([2H])([2H])N/C(=N\\[N+](=O)[O-])/NCC1=CN=C(S1)Cl,PGOOBECODWQEAB-FIBGUPNXSA-N,10,1.3,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
136257950,"[(7S,11S,12S,13S,14R,15R,16R,17S,18S)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/t23-,25-,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(OC=C[C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C,ZWBTYMGEBZUQTK-OZKAIBRQSA-N,12,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
136257953,Ciliobrevin D,392.6,C17H8Cl3N3O2,"InChI=1S/C17H8Cl3N3O2/c18-8-1-3-10(13(20)5-8)15(24)12(7-21)16-22-14-6-9(19)2-4-11(14)17(25)23-16/h1-6,24H,(H,22,23,25)",C1=CC2=C(C=C1Cl)N=C(NC2=O)C(=C(C3=C(C=C(C=C3)Cl)Cl)O)C#N,HVJSIEVASHGLBF-UHFFFAOYSA-N,6,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
136259785,Inosine polynucleotide,1008.6,C30H35N12O22P3,"InChI=1S/C30H35N12O22P3/c43-16-10(60-28(17(16)44)40-7-37-13-22(40)31-4-34-25(13)47)1-58-66(53,54)64-21-12(62-30(19(21)46)42-9-39-15-24(42)33-6-36-27(15)49)3-59-67(55,56)63-20-11(2-57-65(50,51)52)61-29(18(20)45)41-8-38-14-23(41)32-5-35-26(14)48/h4-12,16-21,28-30,43-46H,1-3H2,(H,53,54)(H,55,56)(H,31,34,47)(H,32,35,48)(H,33,36,49)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=CNC6=O)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=CNC9=O)COP(=O)(O)O)O)O,XJYREXYMJAFEHE-UQTMIEBXSA-N,4,-9.4,1,NA,NA,NA,NA,NA,NA,NA,66,NA,NA,NA,NA,NA,NA,NA,1,1
136273281,Poly(GA),660.4,C20H26N10O12P2,"InChI=1S/C20H26N10O12P2/c21-16-14-17(24-5-23-16)29(6-25-14)12-1-8(31)10(40-12)3-39-44(36,37)42-9-2-13(41-11(9)4-38-43(33,34)35)30-7-26-15-18(30)27-20(22)28-19(15)32/h5-13,31H,1-4H2,(H,36,37)(H2,21,23,24)(H2,33,34,35)(H3,22,27,28,32)/t8-,9-,10+,11+,12+,13+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O,NHJLFLGFTZINLX-LSUSWQKBSA-N,3,-5,NA,1,NA,NA,NA,5,NA,NA,NA,82,NA,NA,NA,410,NA,NA,2,6
136274446,Guanine polynucleotide,1053.6,C30H38N15O22P3,"InChI=1S/C30H38N15O22P3/c31-28-37-19-10(22(50)40-28)34-4-43(19)25-14(47)13(46)7(63-25)1-61-69(56,57)67-18-9(65-27(16(18)49)45-6-36-12-21(45)39-30(33)42-24(12)52)3-62-70(58,59)66-17-8(2-60-68(53,54)55)64-26(15(17)48)44-5-35-11-20(44)38-29(32)41-23(11)51/h4-9,13-18,25-27,46-49H,1-3H2,(H,56,57)(H,58,59)(H2,53,54,55)(H3,31,37,40,50)(H3,32,38,41,51)(H3,33,39,42,52)/t7-,8-,9-,13-,14-,15-,16-,17-,18-,25-,26-,27-/m1/s1",C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C5N=C(NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=NC9=C8N=C(NC9=O)N)COP(=O)(O)O)O)O)N=C(NC2=O)N,KEVLGSSAAXSHJQ-FJVAVWNESA-N,4,-11.1,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
136305444,Pyrroloisoxazole,108.1,C5H4N2O,"InChI=1S/C5H4N2O/c1-2-6-4-3-7-8-5(1)4/h1-3,6H",C1=CNC2=C1ON=C2,HCHAZBLZYCOSIM-UHFFFAOYSA-N,2,0.6,1,NA,NA,NA,NA,1,NA,NA,93,NA,NA,NA,NA,93,NA,NA,2,2
136315559,Imidazole aldoxime,111.1,C4H5N3O,"InChI=1S/C4H5N3O/c8-7-3-4-5-1-2-6-4/h1-3,8H,(H,5,6)",C1=CN=C(N1)C=NO,UFKWQRUCZNBSDY-UHFFFAOYSA-N,2,0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
136331357,CpG dinucleotides,636.4,C19H26N8O13P2,"InChI=1S/C19H26N8O13P2/c20-12-1-2-26(19(30)23-12)14-4-9(11(39-14)6-36-41(31,32)33)40-42(34,35)37-5-10-8(28)3-13(38-10)27-7-22-15-16(27)24-18(21)25-17(15)29/h1-2,7-11,13-14,28H,3-6H2,(H,34,35)(H2,20,23,30)(H2,31,32,33)(H3,21,24,25,29)/t8-,9-,10+,11+,13+,14+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=CC(=NC5=O)N)O,WEIKWRHPSBSLNX-WKSZEZMPSA-N,3,-5.7,15,1,2,3,NA,18,NA,NA,833,56,111,167,NA,1000,NA,NA,5,39
136339884,Benzimidazotriazine,171.16,C8H5N5,"InChI=1S/C8H5N5/c1-2-7-8(10-4-9-7)5-3-11-13-12-6(1)5/h1-4,13H",C1=CC2=NC=NC2=C3C1=NNN=C3,FPSOTVYONBZIDE-UHFFFAOYSA-N,2,0,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
136347029,Polyozellic acid,352.2,C18H8O8,"InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)16(24)14-6-2-8(20)10(22)4-12(6)26-18(14)17/h1-4,19-22H",C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C(=O)C4=C3OC5=CC(=C(C=C54)O)O,ZWDDWFGODIIHBZ-UHFFFAOYSA-N,5,2.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
136376653,Triazolothiadiazole,127.13,C2HN5S,"InChI=1S/C2HN5S/c3-1-2(5-6-3)8-7-4-1/h(H,3,5,6)",C12=NNN=C1SN=N2,IVKUWOPPXXUCNG-UHFFFAOYSA-N,2,0.2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
136380163,"(Z)-(2,4-Diaminobutylamino)-oxido-oxidoiminoazanium",162.17,C4H12N5O2,"InChI=1S/C4H13N5O2/c5-2-1-4(6)3-7-9(11)8-10/h4,10H,1-3,5-6H2,(H,7,8)/p-1",C(CN)C(CN/[N+](=N/[O-])/[O-])N,NQPNVQSIMRYVNF-UHFFFAOYSA-M,0,-1.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
136390134,Pyridazinoindole,169.18,C10H7N3,"InChI=1S/C10H7N3/c1-2-9-8(4-6-12-13-9)10-7(1)3-5-11-10/h1-6,13H",C1=CN=C2C1=CC=C3C2=CC=NN3,LISPQHGCWVKXNA-UHFFFAOYSA-N,2,1.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,1,1
136393968,"[1,2,4]Triazolo[5,1-f]purin-2-one",176.14,C6H4N6O,"InChI=1S/C6H4N6O/c13-6-10-5-9-4-3(12(5)11-6)1-7-2-8-4/h1-2H,(H2,7,8,9,10,11,13)",C1=C2C(=NC=N1)N=C3N2NC(=O)N3,DKCUDQFLZWFVJA-UHFFFAOYSA-N,2,-0.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
136410568,"6H-Purin-6-one, 1,9-dihydro-2-(hydroxyamino)-",167.13,C5H5N5O2,"InChI=1S/C5H5N5O2/c11-4-2-3(7-1-6-2)8-5(9-4)10-12/h1,12H,(H3,6,7,8,9,10,11)",C1=NC2=C(N1)C(=O)NC(=N2)NO,ISTBVJOFZNQWJF-UHFFFAOYSA-N,2,-1.2,2,NA,NA,NA,NA,2,NA,NA,182,NA,NA,NA,NA,182,NA,NA,2,4
136411581,Ethyl 3-(6-hydroxynaphthalen-2-yl)-1H-indazole-5-carboximidate,331.4,C20H17N3O2,"InChI=1S/C20H17N3O2/c1-2-25-20(21)15-6-8-18-17(11-15)19(23-22-18)14-4-3-13-10-16(24)7-5-12(13)9-14/h3-11,21,24H,2H2,1H3,(H,22,23)",CCOC(=N)C1=CC2=C(C=C1)NN=C2C3=CC4=C(C=C3)C=C(C=C4)O,ALNKDZCLQGBCME-UHFFFAOYSA-N,1,4.4,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,1,1
136416849,"(3Ar,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol",268.28,C9H14F2N2O3S,"InChI=1S/C9H14F2N2O3S/c1-2-12-9-13-3-4(14)5(15)6(7(10)11)16-8(3)17-9/h3-8,14-15H,2H2,1H3,(H,12,13)/t3-,4-,5+,6+,8-/m1/s1",CCN=C1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)C(F)F)O)O,UDQTXCHQKHIQMH-KYGLGHNPSA-N,7,0.3,3,NA,NA,NA,NA,3,NA,NA,279,NA,NA,NA,NA,279,NA,NA,2,6
136428281,8-Hydroperoxy-2'-deoxyguanosine,299.24,C10H13N5O6,"InChI=1S/C10H13N5O6/c11-9-13-7-6(8(18)14-9)12-10(21-19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17,19H,1-2H2,(H3,11,13,14,18)/t3-,4+,5+/m0/s1",C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)N=C2OO)CO)O,UJLWBPSOQZMTNP-VPENINKCSA-N,2,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
136467451,Triazinoindole,170.17,C9H6N4,"InChI=1S/C9H6N4/c1-2-8-7(5-11-13-12-8)9-6(1)3-4-10-9/h1-5,13H",C1=CC2=NNN=CC2=C3C1=CC=N3,QFAHQGZNWZILGQ-UHFFFAOYSA-N,2,0.6,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
136496667,4-Hydroxy-3-[[4-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-1-sulfonic acid,682.7,C34H26N4O8S2,"InChI=1S/C34H26N4O8S2/c1-19-15-21(11-13-27(19)35-37-29-17-31(47(41,42)43)23-7-3-5-9-25(23)33(29)39)22-12-14-28(20(2)16-22)36-38-30-18-32(48(44,45)46)24-8-4-6-10-26(24)34(30)40/h3-18,39-40H,1-2H3,(H,41,42,43)(H,44,45,46)",CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)C)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O,OEGLPAVWFPMOLU-UHFFFAOYSA-N,2,7.1,5,2,1,2,NA,5,NA,NA,262,105,52,105,NA,262,NA,NA,5,15
136601293,"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14-,22-13-,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-BQVAUQFYSA-N,10,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
136619758,"[(9Z,19Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14-,22-13?,44-20+",CC1/C=C\\C=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C\\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)C,JQXXHWHPUNPDRT-PRBSCMOVSA-N,10,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
136622383,"7,8-Dihydroxyguanine",183.13,C5H5N5O3,"InChI=1S/C5H5N5O3/c6-4-7-2-1(3(11)9-4)10(13)5(12)8-2/h13H,(H4,6,7,8,9,11,12)",C12=C(NC(=O)N1O)N=C(NC2=O)N,POFWXWWNKVGUSJ-UHFFFAOYSA-N,2,-2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
136664430,"(3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18+,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3(C2)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,LMEHVEUFNRJAAV-SEDAKDMMSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
136705145,"(2S)-4-[(E)-2-(2-Carboxy-5,6-dihydroxy-2,3-dihydroindol-1-yl)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid",388.3,C18H16N2O8,"InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/b2-1+/t11-,13?/m0/s1",C1[C@H](N=C(C=C1/C=C/N2C(CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O,BBJUSJOGHYQDQX-AVUMYBHISA-N,4,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
136709103,"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14-,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\\N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-RAFOWSHMSA-N,10,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
136790995,"(2R)-2-[[5-[4-(Dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-7,9-dihydro-6H-pyrrolo[3,2-h]isoquinolin-3-yl]amino]oxy-4-hydroxybutanoic acid",516.6,C24H28N4O7S,"InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m1/s1",CN1CCC2=C(C1)C3=C(C=C2C4=CC=C(C=C4)S(=O)(=O)N(C)C)C(=NO[C@H](CCO)C(=O)O)C(=O)N3,CFJRSKULEDUDKL-HXUWFJFHSA-N,3,-1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
136799421,"[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxylate",607.5,C21H18N7O9PS2,"InChI=1S/C21H18N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,5-7,11,14-15,20,29-31H,4H2,(H,33,34)(H2,22,23,24)/t11-,14-,15-,20-/m1/s1",C1=CC2=C(C=C1O)SC(=N2)C3=NC(=CS3)C(=O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O,DIHXJASKIBRVHU-SGZGXEQCSA-N,1,-0.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
136825044,Theaflavin 3-gallate,716.6,C36H28O16,"InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34-,35+/m1/s1",C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@H]5[C@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)C(=O)C(=C3)O)O,GPLOTACQBREROW-JKOJIDNYSA-N,2,3.5,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
136828176,"2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[[(1,10-phenanthrolin-5-ylamino)-sulfanylmethylidene]amino]benzoic acid",584.6,C33H20N4O5S,"InChI=1S/C33H20N4O5S/c38-19-6-9-23-27(15-19)42-28-16-20(39)7-10-24(28)29(23)21-8-5-18(14-25(21)32(40)41)36-33(43)37-26-13-17-3-1-11-34-30(17)31-22(26)4-2-12-35-31/h1-16,38H,(H,40,41)(H2,36,37,43)",C1=CC2=CC(=C3C=CC=NC3=C2N=C1)NC(=NC4=CC(=C(C=C4)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)O)C(=O)O)S,MTXTYOWRZKHAHV-UHFFFAOYSA-N,0,4.6,2,NA,NA,NA,NA,NA,NA,NA,175,NA,NA,NA,NA,NA,NA,NA,1,2
136835774,"(1R,9R,13Z)-1-[(5-Chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one",410.9,C23H23ClN2O3,"InChI=1S/C23H23ClN2O3/c1-4-17-14-7-13(2)11-23(17,18-5-6-21(27)26-19(18)9-14)25-12-15-8-16(24)10-20(29-3)22(15)28/h4-8,10,12,14,28H,9,11H2,1-3H3,(H,26,27)/b17-4-,25-12?/t14-,23+/m0/s1",C/C=C\\1/[C@@H]2CC3=C([C@]1(CC(=C2)C)N=CC4=C(C(=CC(=C4)Cl)OC)O)C=CC(=O)N3,UYRWZANUXPUEPQ-ZYNUCRBMSA-N,2,2.6,5,1,NA,NA,NA,1,NA,NA,438,88,NA,NA,NA,88,NA,NA,3,7
136859177,"(1R,5As,7S)-7-[(2R)-1-(6-imino-7H-purin-3-yl)propan-2-yl]-3-methyl-1,5a,6,7,8,9-hexahydropyrano[4,3-b]chromen-1-ol",395.5,C21H25N5O3,"InChI=1S/C21H25N5O3/c1-11(8-26-10-25-19(22)18-20(26)24-9-23-18)13-3-4-14-6-15-17(29-16(14)7-13)5-12(2)28-21(15)27/h5-6,9-11,13,16,21-22,27H,3-4,7-8H2,1-2H3,(H,23,24)/t11-,13-,16-,21+/m0/s1",CC1=CC2=C(C=C3CC[C@@H](C[C@@H]3O2)[C@@H](C)CN4C=NC(=N)C5=C4N=CN5)[C@@H](O1)O,GOKGOJNFBVNBJT-DTTKLXGESA-N,1,1.7,4,NA,2,1,NA,1,NA,NA,306,NA,153,77,NA,77,NA,NA,4,8
136859861,"[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19Z,21Z)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate",820.9,C43H56N4O12,"InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11-,19-14-,22-13-,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C\\C=C(/C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C=N\\N5CCN(CC5)C)\\C,IHHAOHNZEKYBLG-RAFOWSHMSA-N,3,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
136862396,[2-(4-Aminophenyl)-1-hydroxy-1-phosphonoethyl]-hydroxy-dioxidophosphanium,296.13,C8H12NO7P2,"InChI=1S/C8H13NO7P2/c9-7-3-1-6(2-4-7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16)/p-1",C1=CC(=CC=C1CC(O)([P+](O)(O)[O-])[P+](O)([O-])[O-])N,BRTBLZVYDKNGQX-UHFFFAOYSA-M,0,-2.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,1,1
136868025,"N-Benzyl-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide",440.6,C27H24N2O2S,"InChI=1S/C27H24N2O2S/c30-23-15-14-19-10-4-5-11-20(19)22(23)17-29-27-25(21-12-6-7-13-24(21)32-27)26(31)28-16-18-8-2-1-3-9-18/h1-5,8-11,14-15,17,30H,6-7,12-13,16H2,(H,28,31)",C1CCC2=C(C1)C(=C(S2)N=CC3=C(C=CC4=CC=CC=C43)O)C(=O)NCC5=CC=CC=C5,CRTIXRJWHKMWCH-UHFFFAOYSA-N,3,6.1,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
136888457,Texaphyrin,349.4,C22H15N5,"InChI=1S/C22H15N5/c1-2-4-22-21(3-1)23-13-19-9-7-17(26-19)11-15-5-6-16(25-15)12-18-8-10-20(27-18)14-24-22/h1-14,25H",C1=CC=C2C(=C1)N=CC3=NC(=CC4=CC=C(N4)C=C5C=CC(=N5)C=N2)C=C3,TXUCTMLBJWVODX-UHFFFAOYSA-N,4,3.6,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
136952495,Monoglutamyl folate,570.5,C24H26N8O9,"InChI=1S/C24H26N8O9/c25-14(5-7-16(33)34)23(40)41-17(35)8-6-15(22(38)39)30-20(36)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)21(37)32-24(26)31-19/h1-4,10,14-15,27H,5-9,25H2,(H,30,36)(H,33,34)(H,38,39)(H3,26,28,31,32,37)/t14-,15-/m0/s1",C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)OC(=O)[C@H](CCC(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N,FJUSJWBIWLXZEN-GJZGRUSLSA-N,2,-4.3,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
137014983,"(3Ar,6S)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol",248.3,C9H16N2O4S,"InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4?,5?,6-,7?,8-/m1/s1",CCN=C1NC2[C@@H](S1)OC([C@H](C2O)O)CO,PPAIMZHKIXDJRN-UKPHHSARSA-N,3,-0.7,4,NA,NA,1,NA,5,NA,NA,304,NA,NA,76,NA,381,NA,NA,3,10
137030664,"9-Oxodeca-2,5,7-trienoic acid",179.19,C10H11O3,"InChI=1S/C10H10O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h2-8H,1H3/p+1",CC(=O)C=CC=C[CH+]C=CC(=O)O,RWIJHDVNVFLSFB-UHFFFAOYSA-O,0,1.3,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,2,2
137076847,RapaLink-1,1784.1,C91H138N12O24,"InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,8",C[C@@H]1CC[C@H]2C[C@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@@H]([C@@H](C4)OC)OCCOCC5=CN(N=N5)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN6C7=NC=NC(=C7C(=N6)C8=CC9=C(C=C8)OC(=N9)N)N)C)/C)O)OC)C)C)/C)OC,QDOGZMBPRITPMZ-LFEDRMHTSA-N,6,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
137077424,AneMarsaponin A3,740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+/m0/s1",C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O[C@]18CCC(CO8)C,MMTWXUQMLQGAPC-RVHNCDCLSA-N,4,3.3,2,NA,NA,NA,NA,NA,NA,NA,164,NA,NA,NA,NA,NA,NA,NA,1,2
137138798,"[(7S,9E,11R,12S,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+/t21-,23+,24-,25+,29-,34-,35-,39+,43+/m1/s1",C[C@@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@H]([C@@H]([C@@H]([C@H]([C@@H]([C@@H]([C@@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-PBIFUCBZSA-N,10,4.9,4,4,NA,2,NA,NA,NA,NA,175,175,NA,88,NA,NA,NA,NA,3,10
137138799,"(3As,5R,6R,7S,7aS)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol",248.3,C9H16N2O4S,"InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5+,6+,7+,8+/m1/s1",CCN=C1N[C@H]2[C@@H]([C@H]([C@H](O[C@H]2S1)CO)O)O,PPAIMZHKIXDJRN-LQOSVEJXSA-N,3,-0.7,4,NA,NA,1,NA,5,NA,NA,304,NA,NA,76,NA,381,NA,NA,3,10
137178482,Azepinoindolone,196.2,C12H8N2O,"InChI=1S/C12H8N2O/c15-11-7-8-4-5-10-9(12(8)14-11)3-1-2-6-13-10/h1-7H,(H,14,15)",C1=CC2=C3C(=CC(=O)N3)C=CC2=NC=C1,ORSQLIPWNOIHJK-UHFFFAOYSA-N,2,0.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137185789,5'-Methyltetrahydrofolic acid,459.5,C20H25N7O6,"InChI=1S/C20H25N7O6/c1-9-6-10(17(30)25-13(19(32)33)4-5-14(28)29)2-3-12(9)22-7-11-8-23-16-15(24-11)18(31)27-20(21)26-16/h2-3,6,11,13,22,24H,4-5,7-8H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t11?,13-/m0/s1",CC1=C(C=CC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N,SBMYTIDEWFOIDD-YUZLPWPTSA-N,2,-0.3,1,1,NA,NA,NA,NA,NA,NA,84,84,NA,NA,NA,NA,NA,NA,2,2
137193922,8-Hydroxy-d-guanosine,300.25,C10H13N5O6,"InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5-,8-/m1/s1/i/hD",[2H]OC1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N,FPGSEBKFEJEOSA-AYNURJCNSA-N,1,-1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
137199992,"3-(4-Hydroxy-3,5-dimethoxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one",516.4,C25H24O12,"InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,28-31H,9H2,1-2H3",COC1=CC(=CC(=C1O)OC)C2=C(C3=C4C(=CC(=O)C=C4O2)OC=C3)OC5C(C(C(C(O5)CO)O)O)O,MQBZYHDAWXXFLB-UHFFFAOYSA-N,0,-0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
137210113,Azoninoindole,206.24,C14H10N2,"InChI=1S/C14H10N2/c1-2-4-9-15-13-7-6-11-8-10-16-14(11)12(13)5-3-1/h1-10H/b2-1?,3-1-,4-2-,5-3?,9-4?,12-5+,15-9?,15-13?",C\\1=C\\C=C\\2/C(=CC=C3C2=NC=C3)N=C\\C=C1,GQGVNGJCVJWEAP-GIYHQLQDSA-N,1,2.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137213827,Pyrazinopyridoindole,220.23,C13H8N4,"InChI=1S/C13H8N4/c1-2-10-9(12-8(1)3-4-15-12)7-11-13(17-10)16-6-5-14-11/h1-7,14H",C1=CC2=NC3=NC=CNC3=CC2=C4C1=CC=N4,FWTVHSJBJLJWNR-UHFFFAOYSA-N,2,1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
137218006,Betanidin,388.3,C18H16N2O8,"InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1",C1[C@H](N=C(C=C1C=CN2[C@@H](CC3=CC(=C(C=C32)O)O)C(=O)O)C(=O)O)C(=O)O,BBJUSJOGHYQDQX-AAEUAGOBSA-N,5,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
137222153,Etheno-2'-deoxyguanosine,291.26,C12H13N5O4,"InChI=1S/C12H13N5O4/c13-11-15-9-7(10(20)16-11)14-4-17(9)12-2-1-5(12)8(19)6(3-18)21-12/h1-2,4-6,8,18-19H,3H2,(H3,13,15,16,20)/t5-,6-,8+,12-/m1/s1",C1=C[C@@]2([C@H]1[C@@H]([C@H](O2)CO)O)N3C=NC4=C3N=C(NC4=O)N,BFAIMGQHFPFWGP-ZZENGJLHSA-N,2,-1.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
137222977,2-Amino-3-ethoxycarbonylamino-6-(4-fluoro-benzyl-amino)-pyridine maleate,416.4,C19H17FN4O6,"InChI=1S/C19H17FN4O6/c1-2-28-19(27)23-14-15-16(30-13(26)8-7-12(25)29-15)18(24-17(14)21)22-9-10-3-5-11(20)6-4-10/h3-8,25-26H,2,9H2,1H3,(H2,21,22,24)/b12-7?,13-8?,23-14-",CCOC(=O)/N=C\\1/C2=C(C(=NCC3=CC=C(C=C3)F)N=C1N)OC(=CC=C(O2)O)O,OVUXKMPTNKBBGZ-KWKBTSLKSA-N,2,3,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,NA,NA,2,2
137225556,"(3,5,7,8-Tetraphenyl-22,24-dihydroporphyrin-2-yl) hydrogen sulfite",694.8,C44H30N4O3S,"InChI=1S/C44H30N4O3S/c49-52(50)51-44-37-27-35-24-22-33(46-35)25-32-21-23-34(45-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)42(47-36)40(30-17-9-3-10-18-30)43(48-37)41(44)31-19-11-4-12-20-31/h1-27,46-47H,(H,49,50)",C1=CC=C(C=C1)C2=C3C=C4C=CC(=N4)C=C5C=CC(=CC6=NC(=C(C(=C2C7=CC=CC=C7)N3)C8=CC=CC=C8)C(=C6OS(=O)O)C9=CC=CC=C9)N5,TVTTVAQNYZFIJT-UHFFFAOYSA-N,0,9.2,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
137234558,Pyruvoyltetrahydropterin,237.22,C9H11N5O3,"InChI=1S/C9H11N5O3/c1-4(15)7(16)13-9-12-6-5(8(17)14-9)10-2-3-11-6/h10H,2-3H2,1H3,(H3,11,12,13,14,16,17)",CC(=O)C(=O)NC1=NC2=C(C(=O)N1)NCCN2,HDFGCPJLLOAHLR-UHFFFAOYSA-N,2,-1.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,1,1
137234719,Trimethylguanosine,325.32,C13H19N5O5,"InChI=1S/C13H19N5O5/c1-11(21)6(4-19)23-13(3,12(11,2)22)18-5-15-7-8(18)16-10(14)17-9(7)20/h5-6,19,21-22H,4H2,1-3H3,(H3,14,16,17,20)/t6-,11-,12-,13-/m1/s1",C[C@]1([C@H](O[C@@]([C@]1(C)O)(C)N2C=NC3=C2N=C(NC3=O)N)CO)O,VKKGQABEHLZKBJ-IKNORSCCSA-N,2,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
137239697,"(1R,2S,5S,7S,10R,11R,14R,16R,19R,20S,23S,25S,28R,29R,32R,34R)-2,5,11,14,20,23,29,32-Octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone",736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-/m1/s1",C[C@@H]1C[C@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-JIAWTSQESA-N,2,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
137240717,"3,5-Bis(4-hydroxy-3-methoxystyryl)isoxazole",365.4,C21H19NO5,"InChI=1S/C21H19NO5/c1-25-20-11-14(5-9-18(20)23)3-7-16-13-17(27-22-16)8-4-15-6-10-19(24)21(12-15)26-2/h3-13,23-24H,1-2H3",COC1=C(C=CC(=C1)C=CC2=CC(=NO2)C=CC3=CC(=C(C=C3)O)OC)O,MRBBFOWSPXHYQT-UHFFFAOYSA-N,2,4.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137241419,"2-[(2Z)-4-Oxo-2-(propan-2-ylidenehydrazinylidene)-1,3-thiazolidin-5-yl]-N-phenylacetamide",304.37,C14H16N4O2S,"InChI=1S/C14H16N4O2S/c1-9(2)17-18-14-16-13(20)11(21-14)8-12(19)15-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,15,19)(H,16,18,20)",CC(=N/N=C\\1/NC(=O)C(S1)CC(=O)NC2=CC=CC=C2)C,MUGOTNWCTZMBLV-UHFFFAOYSA-N,4,1.4,1,1,NA,NA,NA,1,NA,NA,80,80,NA,NA,NA,80,NA,NA,3,3
137242541,Dehydroprenylphenol,160.21,C11H12O,"InChI=1S/C11H12O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-8H,1-2H3/b10-8+",CC(=C/C=C/1\\C=CC=CC1=O)C,LQOSQISENLTDND-CSKARUKUSA-N,1,3.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137250079,N'-(5-Chloro-2-oxoindolin-3-ylidene)-2-(6-nitrobenzothiazol-2-ylamino)acetohydrazide,430.8,C17H11ClN6O4S,"InChI=1S/C17H11ClN6O4S/c18-8-1-3-11-10(5-8)15(16(26)20-11)23-22-14(25)7-19-17-21-12-4-2-9(24(27)28)6-13(12)29-17/h1-6,20,26H,7H2,(H,19,21)",C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)NCC(=O)N=NC3=C(NC4=C3C=C(C=C4)Cl)O,NHMVEZMFZHTLKD-UHFFFAOYSA-N,3,5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
137250307,"[3-[(1E,6E)-7-(4-Hydroxy-3-methoxyphenyl)-4-(hydroxymethylidene)-3,5-dioxohepta-1,6-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-methyloxidanium",395.4,C22H19O7,"InChI=1S/C22H18O7/c1-28-21-11-14(5-9-19(21)26)3-7-17(24)16(13-23)18(25)8-4-15-6-10-20(27)22(12-15)29-2/h3-13H,1-2H3,(H-,23,24,25,26)/p+1/b8-4+",COC1=C(C=CC(=C1)/C=C/C(=O)C(=CO)C(=O)/C=C/C2=CC(=[O+]C)C(=O)C=C2)O,DYBONJDYLBPUSU-XBXARRHUSA-O,0,2,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,NA,NA,NA,1,1
137250322,Hydroxybenzoyl-pyridone,215.2,C12H9NO3,"InChI=1S/C12H9NO3/c14-9-6-7-13-12(16)10(9)11(15)8-4-2-1-3-5-8/h1-7H,(H2,13,14,16)",C1=CC=C(C=C1)C(=O)C2=C(C=CNC2=O)O,YAKUGZDIQCNCRN-UHFFFAOYSA-N,1,1.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137253367,Cranad-28,484.3,C27H23BF2N4O2,"InChI=1S/C27H23BF2N4O2/c1-20-22(18-31-33(20)24-9-5-3-6-10-24)13-15-26-17-27(36-28(29,30)35-26)16-14-23-19-32-34(21(23)2)25-11-7-4-8-12-25/h3-19H,1-2H3",[B-]1(OC(=C/C(=C/C=C/2\\C=N[N+](=C2C)C3=CC=CC=C3)/O1)/C=C/C4=C(N(N=C4)C5=CC=CC=C5)C)(F)F,DDFFGVTUEQJYQK-UHFFFAOYSA-N,1,NULL,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
137254289,Pitstop2,473.4,C20H13BrN2O3S2,"InChI=1S/C20H13BrN2O3S2/c21-15-10-8-13(9-11-15)12-17-19(24)22-20(27-17)23-28(25,26)18-7-3-5-14-4-1-2-6-16(14)18/h1-12H,(H,22,23,24)/b17-12-",C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)N=C3NC(=O)/C(=C/C4=CC=C(C=C4)Br)/S3,CGDLWHGPJPVPDU-ATVHPVEESA-N,4,5.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
137258002,"Methyl (21R,22R)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate",885.2,C55H72N4O6,"InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25-,41-30?,43-27?,44-28?,45-29?,52-50?/t32?,33?,36-,40-,51?/m1/s1",CCC1=C2C=C3C(=C4C(=O)C(C(=C5[C@@H]([C@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(/C)\\CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C,AMVFDCTXPYHACR-ZQJRKSKKSA-N,0,11,1,NA,NA,NA,NA,1,NA,NA,67,NA,NA,NA,NA,67,NA,NA,2,2
137286743,"[(7S,9E,12R,13S,16R,17S)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11?,19-14+,22-13?,44-20-/t21?,23-,24-,25?,29?,34+,35?,39-,43+/m1/s1",C[C@@H]1[C@H](C(C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/C([C@H]([C@H](C(C1O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\\N5CCN(CC5)C)C)C)O,JQXXHWHPUNPDRT-WACSZCHISA-N,10,4.9,40,16,1,24,NA,31,8,2,1477,591,37,886,NA,1144,295,74,7,122
137287990,"Rifampicin,(S)",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11?,19-14+,22-13?,44-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\\N5CCN(CC5)C)C,JQXXHWHPUNPDRT-UDEPFVEESA-N,10,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
137295261,"[(7S,9E,11S,19E)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14?,47-36?/t23?,25?,26?,27?,30-,37?,38?,41?,45-/m0/s1",CC1/C=C/C=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H](C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)O)C,ZWBTYMGEBZUQTK-HBZSWILLSA-N,10,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
137295275,"[(2R)-4-[2-[(1R,9S,12S,16E,18R,21R,23S,24E,26E,28E,32S)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35?,36?,37-,39?,40?,41+,42+,44?,45?,46+,47-,49-,50?,56-/m1/s1",C[C@H]\\1C[C@H](C(=O)C([C@@H](/C(=C/C(C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3(C(CC[C@H](O3)CC(/C(=C/C=C/C=C1)/C)OC)C)O)C(C)CC4CCC([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C,CBPNZQVSJQDFBE-HELDCPHESA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
137303679,Thiamet G Discontinued,248.3,C9H16N2O4S,"InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6?,7?,8-/m1/s1",CCN=C1N[C@H]2[C@@H](S1)O[C@@H](C(C2O)O)CO,PPAIMZHKIXDJRN-MSFYVNFBSA-N,3,-0.7,4,NA,NA,1,NA,5,NA,NA,304,NA,NA,76,NA,381,NA,NA,3,10
137303705,"(1R,12S,16E,18R,19R,21R,24E,26E,28E,30S,32S,35R)-12-[(2R)-1-[(1R)-4-Dimethylphosphoryloxy-3-methoxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32?,34?,35-,36-,38-,39-,40+,41?,43?,44+,45+,46?,48-,49+,53-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/C(C[C@H](C(=O)[C@@H]([C@@H](/C(=C/C(C(=O)C[C@H](OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CCC(C(C4)OC)OP(=O)(C)C)C)/C)O)OC)C)C)/C)OC,BUROJSBIWGDYCN-BPIPWEEESA-N,6,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,1,1
137313637,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12?,20-15+,24-14?,47-36?/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1",C[C@H]1C=CC=C(C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)C,ZWBTYMGEBZUQTK-SHULBWHJSA-N,10,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
137317082,"(1S,9S)-3,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14?,15?/m1/s1",C1CCN2C[C@@H]3C[C@H](C2C1)C=C4C3NCCC4,SKOLRLSBMUGVOY-DNDYEEKYSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
137319711,"Mrn-atm pathway inhibitor,mirin",220.25,C10H8N2O2S,"InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5-",C1=CC(=CC=C1/C=C\\2/C(=O)NC(=N)S2)O,YBHQCJILTOVLHD-YVMONPNESA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
137321122,"(1R,10S,12S,15S,16R,17R)-15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14-,16+,17-,19+,20+/m1/s1",CN1C[C@]2([C@@H]3C[C@@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@@H]3CO4)C=C,VTLYEMHGPMGUOT-QTJPKYNYSA-N,3,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
137321129,"(3R,6R,7S,8S,9R,10S,12S,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17+,18?,19-,20?/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1(C34C(=O)O[C@H]5C3([C@@H]2O)[C@@]6([C@@H]([C@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-OQVMFQKNSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
137321161,N-(Adamantan-1-yl)-1-(5-hydroxypentyl)-4-methyl-5-phenyl-1H-pyrazole-3-carboxamide,421.6,C26H35N3O2,"InChI=1S/C26H35N3O2/c1-18-23(25(31)27-26-15-19-12-20(16-26)14-21(13-19)17-26)28-29(10-6-3-7-11-30)24(18)22-8-4-2-5-9-22/h2,4-5,8-9,19-21,30H,3,6-7,10-17H2,1H3,(H,27,31)",CC1=C(N(N=C1C(=O)NC23CC4CC(C2)CC(C4)C3)CCCCCO)C5=CC=CC=C5,FMJXYCCDMAGPLE-UHFFFAOYSA-N,3,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
137332216,"Pyrrolidine, 1-(2-(2-fluorophenyl)-1-phenylethyl)-",269.4,C18H20FN,"InChI=1S/C18H20FN/c19-17-11-5-4-10-16(17)18(20-12-6-7-13-20)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2",C1CCN(C1)C(CC2=CC=CC=C2)C3=CC=CC=C3F,ZAGWVXYVNFPCLW-UHFFFAOYSA-N,3,4.3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
137349669,"(2alpha,3beta,5alpha,8alpha,10alpha,13alpha,15beta,16beta,20R,22S,25R)-2,15-Dihydroxyspirostan-3-yl beta-D-idopyranosyl-(1->3)-beta-L-glucopyranosyl-(1->2)-[beta-D-ribopyranosyl-(1->3)]-beta-L-idopyranosyl-(1->4)-beta-D-galactopyranoside",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41+,42-,43+,44+,45+,46-,47+,48-,49+,50-,51+,52-,53-,54+,55+,56+/m1/s1",C[C@@H]1CC[C@]2([C@@H]([C@@H]3[C@H](O2)[C@H]([C@H]4[C@]3(CC[C@H]5[C@@H]4CC[C@H]6[C@@]5(C[C@@H]([C@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)CO)O)O[C@H]9[C@@H]([C@@H]([C@@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O[C@H]2[C@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-WARWRJHWSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
137530056,"1-[(1R,2S,4S)-4-[Methyl(propan-2-yl)amino]-2-propylcyclohexyl]-3-[[6-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-2-one",491.6,C26H36F3N5O,"InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22?,23+/m0/s1",CCC[C@H]1C[C@H](CC[C@H]1N2CCC(C2=O)NC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)N(C)C(C)C,NUJWKQSEJDYCDB-LIBPBJHKSA-N,3,5.9,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,1,2
137554836,"6-Fluoro-9-(2-(piperidin-1-yl)ethyl)-2,3,4,9-tetrahydro-1h-carbazole",300.4,C19H25FN2,"InChI=1S/C19H25FN2/c20-15-8-9-19-17(14-15)16-6-2-3-7-18(16)22(19)13-12-21-10-4-1-5-11-21/h8-9,14H,1-7,10-13H2",C1CCN(CC1)CCN2C3=C(CCCC3)C4=C2C=CC(=C4)F,ODORLMFVAVYSGE-UHFFFAOYSA-N,1,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137628419,"[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30R,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-Hydroxy-40-[(2R,3E)-2-hydroxy-5-methylideneocta-3,7-dien-2-yl]-13,25,27,30,35-pentamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate",1143.4,C55H82O21S2,"InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/b15-12+/t29-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,44-,45+,46+,47-,48-,49-,50+,51-,52-,53+,54-,55+/m1/s1",C[C@@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@H](O5)C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C)[C@H](O2)[C@@](C)(/C=C/C(=C)CC=C)O)O[C@@]1([C@@H]9O)C)C,HCYDZFJGUKMTQB-ROYDEHQTSA-N,7,3.4,2,NA,NA,NA,NA,1,NA,NA,138,NA,NA,NA,NA,69,NA,NA,2,3
137628468,"(2'S,3R,5'S,6'R,8'S,11'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13?,15+,16-,17-,19+,20-/m1/s1",CN1C[C@@]2([C@H]3[C@H]1[C@H]4C2C[C@@H]([C@]35C6=CC=CC=C6NC5=O)OC4)C=C,NFYYATWFXNPTRM-INFAKVQNSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
137628478,"Methyl (15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19?,21?/m0/s1",CC[C@H]1C[C@H]2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC,NVVDQMVGALBDGE-PXGDHZSWSA-N,2,3.5,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
137628534,"Dimethyl (1R,16R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate",396.5,C23H28N2O4,"InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16?,19-,21+,22?,23+/m0/s1",COC(=O)C1C[C@]23CCCN4[C@@H]2C5([C@]1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4,SQVLFJQJOPEBAA-NTZCFJRCSA-N,2,2.7,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
137628555,"Methyl (1S,15R,17S,18S)-17-ethyl-6-[(1R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24+,28?,31?,35-,37+,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC\\7[C@@H]([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-QPFXSNFMSA-N,2,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
137698364,Avermectin (mixture OF B1A and B1B),873.1,C48H72O14,"InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12-,27-15-,32-14?/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1",CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(\\[C@H]([C@H](/C=C\\C=C4CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)/C)C,RRZXIRBKKLTSOM-PKKUKZFLSA-N,4,3.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
137698369,Selamectin impurity B,770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10-,25-15-,30-14?,44-36+/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(\\[C@H]([C@H](/C=C\\C=C4CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N\\O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)/C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-MDEFGXNCSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
137699188,H-Cys(1)-Cys(2)-D-Glu-Tyr-Cys(3)-Cys(1)-Asn-Pro-Ala-Cys(2)-DL-Thr-Gly-Cys(3)-Tyr-OH,1526.8,C59H79N15O21S6,"InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,",C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)C(NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O,KXGCNMMJRFDFNR-VRMHCMCOSA-N,10,-6.8,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,64,NA,NA,64,NA,2,2
137699315,"[(7S,8R,26S,28S,29S)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate",952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33-,39-,41?/m0/s1",C1[C@H]2[C@H]3[C@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-AZSQBUALSA-N,3,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
137699530,"3-[(2E,5Z)-2-[[3-(2-Carboxyethyl)-5-[(E)-[(3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid",586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7+,24-13-,27-14+,28-15+",CCC1=C(C(=NC1=O)/C=C\\2/C(=C(/C(=C\\C3=C(C(=C(N3)/C=C/4\\C(=C\\C)\\C(C(=O)N4)C)C)CCC(=O)O)/N2)CCC(=O)O)C)C,NNMALANKTSRILL-DRWXSXBLSA-N,4,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
137699570,"[(2R,3S,4R,6R)-6-[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-Ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] carbamate",866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15-,24-17-,25-20-,36-21+/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1",CC[C@H]1[C@H]([C@@H](C/C(=C\\C=C/[C@@H]([C@H](OC(=O)/C(=C\\C(=C/[C@H]([C@H]1O)C)\\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)O)OC)/C)C)O,DJZCTUVALDDONK-WHSMHLFWSA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
137699572,"[(2R,4R,5S,6R)-2-Hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate",816,C44H65NO13,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/m0/s1",C[C@H]1C/C(=C\\C=C/[C@@H]([C@H](OC(=O)/C(=C\\C(=C/[C@H]([C@H]1O)C)\\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C,KFUFLYSBMNNJTF-FWCNKRCFSA-N,4,5.9,1,NA,NA,NA,NA,1,NA,NA,87,NA,NA,NA,NA,87,NA,NA,2,2
137701228,(2S)-2-[[1-(6-Chloroquinolin-8-yl)-4-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]-3-cyclopropylpropanoic acid,546,C28H27ClF3N3O3,"InChI=1S/C28H27ClF3N3O3/c29-21-15-18-2-1-11-33-24(18)23(16-21)35-12-9-27(10-13-35,19-5-7-20(8-6-19)28(30,31)32)26(38)34-22(25(36)37)14-17-3-4-17/h1-2,5-8,11,15-17,22H,3-4,9-10,12-14H2,(H,34,38)(H,36,37)/t22-/m0/s1",C1CC1C[C@@H](C(=O)O)NC(=O)C2(CCN(CC2)C3=C4C(=CC(=C3)Cl)C=CC=N4)C5=CC=C(C=C5)C(F)(F)F,UXGSENVKFHJZRG-QFIPXVFZSA-N,1,6.2,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
137701652,"2-[4-[(1R,2S,4S,6R,8S,9S,12R,13S,18R)-16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19?,20?,21-,22?,23-,24-,25+,26+,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43+,44+,45-/m1/s1",CC1[C@@H]2[C@H](C[C@@H]3[C@@]2(CC[C@@H]4[C@H]3CC[C@H]5[C@@]4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O[C@@]1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O,SORUXVRKWOHYEO-OUFZDVTPSA-N,1,0.7,2,6,NA,NA,NA,NA,NA,NA,153,459,NA,NA,NA,NA,NA,NA,2,8
137701765,"(1R,4S,6R,8R,20R,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/t24?,26?,28?,31-,32+,33+,34?,35?,37?,38?,39?,40-,42-,43-/m1/s1",CC1CC[C@]2(C[C@@H]3C[C@H](O2)CC=C(C(C(C=CC=C4CO[C@H]5[C@@]4([C@@H](C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7,AFJYYKSVHJGXSN-QWEUTYJZSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
137701808,"(6R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/t22?,26?,28?,29?,30?,32?,33?,34?,36-,37+/m0/s1",CC1CC(=CCC2CC(C[C@@]3(O2)CC(=NOC)C(C(O3)C(=CC(C)C)C)C)OC(=O)C4C=C(C(C5[C@]4(C(=CC=C1)CO5)O)O)C)C,YZBLFMPOMVTDJY-KAAHEXRMSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
137704501,"(1S,3R,8R,11S,12S,16R)-15-[(2R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22-,23?,26+,27-,28+,29-,30+/m0/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C([C@@H]5C(C[C@H]4[C@@]1(CC(C2[C@]6(CCC(O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-OIAHXOOJSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
137704508,"(1R,9S,12S,32S)-12-[1-(4-Dimethylphosphoryloxy-3-methoxycyclohexyl)propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone",990.2,C53H84NO14P,"InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/t32?,34?,35?,36?,38?,39?,40-,41-,43?,44?,45-,46?,48?,49?,53+/m0/s1",CC1CC[C@H]2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)CC4CCC(C(C4)OC)OP(=O)(C)C)C)C)O)OC)C)C)C)OC,BUROJSBIWGDYCN-MWBWAFHZSA-N,6,5.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,1,1
137704517,"(1R)-3,4-Bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid",516.4,C25H24O12,"InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/t19?,20?,23?,25-/m1/s1",C1C(C(C(C[C@]1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O,UFCLZKMFXSILNL-HNVAYXLOSA-N,2,1.5,3,1,NA,NA,NA,1,NA,NA,227,76,NA,NA,NA,76,NA,NA,3,5
137704528,Rovamycin,843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24?,25?,26?,27?,28?,29?,30?,31?,32?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-/m1/s1",CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3C[C@@](C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)OC4CCC(C(O4)C)N(C)C,ACTOXUHEUCPTEW-OSLILNPBSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
137704670,"Methyl (1R,2R,6R,8S,13S,14S,17S)-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate",520.5,C26H32O11,"InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14-,17?,18?,19+,20+,21?,24+,25-,26+/m1/s1",CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H]3[C@]45[C@H]2C(C([C@]([C@H]4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O,ZZZYHIMVKOHVIH-ZDMPIXFSSA-N,3,0.9,1,NA,NA,3,NA,4,NA,NA,68,NA,NA,204,NA,272,NA,NA,3,8
137704687,"[5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(3R,13S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31?,34?,35?,36?,37?,41?,52?,53?,56?,57?,59-,60+,61+,",CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4(C(C5[C@]6([C@@](C(C(=N6)C(=C7[C@@](C(C(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-HSBVYWCYSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
137704709,"[6-[[(1S,2S,3R,5R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18?,19-,20?,21?,22?,25?,26+,27+,28+,29-,30+/m1/s1",C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-KTWUNTGUSA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
137704805,"(1R,4R,8S,12R,13R)-10-Methoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane",298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9?,10?,11-,12+,13?,14-,15-,16-/m1/s1",CC1CC[C@H]2C(C(O[C@H]3[C@@]24[C@@H]1CC[C@](O3)(OO4)C)OC)C,SXYIRMFQILZOAM-MKJIVWAQSA-N,10,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
137704806,"(9S)-7-[(2R)-4-Amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione",627.6,C32H37NO12,"InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14?,17?,19?,21-,22+,31?,32+/m1/s1",CC1C(C(C[C@@H](O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O[C@@H]6CCCCO6,KMSKQZKKOZQFFG-MJKUFRJISA-N,5,2.7,1,1,NA,NA,NA,NA,NA,NA,58,58,NA,NA,NA,NA,NA,NA,2,2
137704811,"(1R,13R)-2,15-Dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one",280.36,C16H24O4,"InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/t11?,12-,13?,14+,15?/m0/s1",CC1CCCC=C[C@H]2CC(C[C@H]2C(C=CC(=O)O1)O)O,KQNZDYYTLMIZCT-VNECMYLUSA-N,5,2,41,NA,NA,16,NA,32,1,NA,2197,NA,NA,857,NA,1715,54,NA,4,90
137704816,"(1R,3S,6S,7S,8R,9S,10R,11R,12R,13R,16R,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8-,9+,10-,11+,15+,17-,18+,19+,20+/m0/s1",C[C@H]1C(=O)O[C@H]2[C@]1([C@@]34C(=O)O[C@@H]5[C@]3([C@H]2O)[C@@]6([C@H]([C@@H]5O)C(C)(C)C)[C@@H](C(=O)O[C@@H]6O4)O)O,AMOGMTLMADGEOQ-RHWGCCIXSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
137704942,"2-[[(5S,8R,9S,10R,13S,14R,17R)-3,12-Dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",638.9,C36H62O9,"InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21?,22?,23?,24+,25?,26-,27?,28?,29?,30-,31?,33-,34-,35-,36+/m1/s1",CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1C(C[C@@H]3[C@]2(CC([C@H]4[C@@]3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)O)C,RAQNTCRNSXYLAH-FYBULVOESA-N,4,4.3,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,303,NA,NA,1,4
137704955,"(1R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one",282.33,C15H22O5,"InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8?,9?,10?,11?,13?,14-,15-/m1/s1",CC1CCC2C(C(=O)OC3[C@@]24C1CC[C@](O3)(OO4)C)C,BLUAFEHZUWYNDE-WJRFXBFBSA-N,7,2.8,16,5,1,2,NA,17,NA,NA,724,226,45,90,NA,769,NA,NA,5,41
137705114,"(1R,4R,8R,12R,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8?,9?,10-,11-,12?,13-,14-,15-/m1/s1",CC1CC[C@@H]2C(C(O[C@H]3[C@@]24[C@@H]1CC[C@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-RVTUHGRSSA-N,7,2.5,4,NA,2,1,NA,6,NA,NA,219,NA,110,55,NA,329,NA,NA,4,13
137705180,"(13S)-13-Oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one",264.36,C15H24N2O2,"InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11?,12?,13?,15?,17-/m0/s1",C1CC2C3CCC[N@@+]4(C3C(CCC4)CN2C(=O)C1)[O-],XVPBINOPNYFXID-MTDTVKPRSA-N,10,1,4,NA,NA,2,NA,5,NA,NA,248,NA,NA,124,NA,310,NA,NA,3,11
137705390,2-Amino-5-[(4-hydroxyphenyl)methylidene]-4-thiazolone,220.25,C10H8N2O2S,"InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)",C1=CC(=CC=C1C=C2C(=O)NC(=N)S2)O,YBHQCJILTOVLHD-UHFFFAOYSA-N,3,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
137705604,"2-[[(1S,3R,8S,11R,12S,15R,16R)-14-Hydroxy-15-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19?,20?,21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31+,32-,33?,34?,37-,38+,39+,40+,41-/m1/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C([C@H]5C(C[C@@H]4[C@@]1(CC([C@@H]2[C@@]6(CCC(O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O,QMNWISYXSJWHRY-ALPJFOMUSA-N,3,1.3,1,1,NA,NA,NA,NA,NA,NA,89,89,NA,NA,NA,NA,NA,NA,2,2
137705631,"[3-Nitro-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[6-[[(3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate",884.8,C41H44N2O20,"InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)/t15?,20?,24?,25?,26?,31?,34?,37?,38?,39?,41-/m0/s1",CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)OCC6=CC(=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)[N+](=O)[O-])O,BOIXMGNMIWJAEW-MNHIKWROSA-N,1,1.7,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,251,NA,NA,NA,NA,1,3
137705706,"(1S,4R,5R,9S,10R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16+,18-,19-,20-/m1/s1",C[C@@]12CCC[C@@]([C@@H]1CC[C@]34[C@H]2CCC(C3)C(=C)C4)(C)C(=O)O,NIKHGUQULKYIGE-IYTRGPQLSA-N,3,5.4,NA,NA,NA,NA,NA,1,1,NA,NA,NA,NA,NA,NA,74,74,NA,2,2
137705726,"(6R)-6-[(2S)-2-[[(4As,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31-,34+,35+,38-,39+,40+,41-,42?/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(C([C@H]5CCC4([C@@]3(CC2)C)C)(C)C)O[C@@H]6C(C(C(C(O6)C(=O)O)O)O)O[C@H]7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-UTDJIIFCSA-N,0,3.7,2,NA,NA,NA,NA,NA,NA,NA,149,NA,NA,NA,NA,NA,NA,NA,1,2
137705752,"(1R,2R,6S,8R,13S,14S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione",410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11?,12+,13?,14?,15?,17+,18-,19-,20-/m1/s1",CC1=CC(=O)C([C@]2([C@@H]1C[C@H]3[C@]45[C@H]2C(C([C@]([C@@]4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-RFCUIFJISA-N,3,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
137705992,"(1S,14R,25R,27R)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36?,38?,40?,41+,42?,44-,45+/m1/s1",CCC1CC[C@@H]2C([C@@H](C([C@]3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)[C@](C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-VMUZKOMCSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
137705994,"H-DL-Arg-DL-Arg-DL-Pro-DL-xiHyp-Gly-DL-2Thi-DL-Ser-DL-Tic-DL-Oic(3aR,7aR)-DL-Arg-OH",1304.5,C59H89N19O13S,"InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35?,37?,38?,39?,40?,41?,42-,43?,44?,45?",C1CC[C@@H]2[C@H](C1)CC(N2C(=O)C3CC4=CC=CC=C4CN3C(=O)C(CO)NC(=O)C(CC5=CC=CS5)NC(=O)CNC(=O)C6CC(CN6C(=O)C7CCCN7C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O)C(=O)NC(CCCN=C(N)N)C(=O)O,QURWXBZNHXJZBE-UAULPJDASA-N,6,-6.4,2,NA,NA,NA,NA,NA,NA,NA,120,NA,NA,NA,NA,NA,NA,NA,1,2
137706142,"Methyl (4aR,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate",388.4,C17H24O10,"InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11+,12?,13?,14?,16?,17?/m0/s1",COC(=O)C1=COC([C@H]2[C@H]1CC=C2CO)OC3C(C(C(C(O3)CO)O)O)O,IBFYXTRXDNAPMM-VBNMSVSYSA-N,4,-2.3,37,7,NA,8,NA,16,NA,NA,2255,427,NA,488,NA,975,NA,NA,4,68
137706167,"[(4R)-6-[6-[[4-Acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate",828,C42H69NO15,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24?,25?,26?,27?,29?,30?,31?,34?,35?,36?,37?,38?,39?,40?,41?,42-/m1/s1",CC1CC=CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3C[C@@](C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C)O,XJSFLOJWULLJQS-ARQOTQCBSA-N,6,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,62,NA,NA,NA,NA,1,1
137706357,"2-[[(1S,3R,8R,11R,12S,15S,16R)-14-Hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(3,4,5-trihydroxyoxan-2-yl)oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19?,20?,21?,22?,23-,24?,25?,26?,27?,28?,29?,30?,31-,32+,33?,34?,37-,38+,39-,40+,41-/m1/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C([C@@H]5C(C[C@@H]4[C@@]1(CC([C@H]2[C@]6(CCC(O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O,QMNWISYXSJWHRY-ILRGXAOWSA-N,3,1.3,7,1,NA,10,NA,12,NA,NA,418,60,NA,597,NA,717,NA,NA,4,30
137706376,"[(1R,2S,3R,5S,6R,8S)-6-Hydroxy-8-methyl-3-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12?,13-,14?,15?,16?,18-,19+,20-,21-,22+,23-/m0/s1",C[C@]12C[C@@]3([C@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6C(C(C(C(O6)CO)O)O)O)O,YKRGDOXKVOZESV-ZVTXGVPUSA-N,6,-1,22,7,2,18,NA,30,1,NA,1286,409,117,1052,NA,1754,58,NA,6,80
137706400,"6-[2-[[(6Ar,6bS,8aS,11S,12aS,14aS,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31+,34?,35?,38-,39+,40+,41-,42-/m1/s1",C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@H]4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-UHVJGROESA-N,11,3.7,6,1,NA,5,NA,9,NA,NA,357,60,NA,298,NA,536,NA,NA,4,21
137706495,"[(1R,2R,8S,11S,12R,18S)-7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17+,19?,21?,22?,25-,26+,27-,28+/m0/s1",CC(=O)OC1CC(=O)OC([C@@H]2[C@]1([C@@H]3CC[C@]4(C(OC(=O)C5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-SFDIOVJQSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
137706513,Decanoyl-DL-Trp-DL-Asn-DL-Asp-DL-xiThr(1)-Gly-DL-Orn-D-Asp-DL-Ala-DL-Asp-Gly-Ser-D-Glu(3-Me)-D-Asp(Ph(2-NH2))-(1),1620.7,C72H101N17O26,"InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)",CCCCCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC3C(OC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)C(NC(=O)C(NC(=O)[C@H](NC(=O)C(NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)C(C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C,DOAKLVKFURWEDJ-JSBMIFCTSA-N,8,-5.1,2,1,NA,NA,NA,1,NA,NA,100,50,NA,NA,NA,50,NA,NA,3,4
137794959,"[(2S)-2-[2-[3-(1H-Benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate",491.6,C30H38FN3O2,"InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28?,30-/m0/s1",CC(C)C1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F,VHHVPDKNKPNKHY-TXDWVUBVSA-N,0,6.3,2,1,NA,1,NA,1,NA,NA,154,77,NA,77,NA,77,NA,NA,4,5
137795128,"(4As,6aR,6aS,6bR,8aS,9R,12aR,14bR)-10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21?,23-,24?,25+,26-,27?,28?,29?,30?,31?,32?,33?,34?,37+,38+,39-,40-,41+/m1/s1",CC1C(C(C(C(O1)OC2C(C(COC2OC3CC[C@]4([C@@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O,KEOITPILCOILGM-IRDKCVQLSA-N,4,3.6,NA,NA,1,1,NA,1,NA,NA,NA,NA,72,72,NA,72,NA,NA,3,3
137795270,"(1'R,2'S,3S,5'R,6'S,8'S)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15+,16+,17+,19+,20+/m1/s1",CN1C[C@]2([C@@H]3C[C@H]4[C@]5([C@H]2[C@@H]1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-ASRHKKCNSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
137795436,"(1S,5R,9S,10R,12S)-4,5,6-Trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one",348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10?,12-,13-,14-,15?,16?,19-,20+/m0/s1",CC1C[C@H]2[C@@H](C2(C)C)[C@@H]3C=C(C([C@]4([C@@]1(C3=O)C=C(C4O)C)O)O)CO,VEBVPUXQAPLADL-XYMGVRDUSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,NA,NA,NA,1,1
137795670,"[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6aS,6bR,8aS,9R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20?,21?,22?,24?,25?,26?,27-,28-,29+,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41-,42?,44-,45-,46+,47+,48-/m0/s1",CC1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CC(C([C@@]5(C)CO)O)O)C)C)[C@H]2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O[C@H]8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-QDKOZLSHSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
137947082,"(2S,3R,4S,5S,6R)-2-[4-[(3S,3Ar,6R,6aS)-6-[3,5-dimethoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol",742.7,C34H46O18,"InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21+,22-,23+,24-,25-,26+,27+,28-,29+,30-,33-,34+",COC1=CC(=CC(=C1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC,FFDULTAFAQRACT-MWBGVTEFSA-N,4,-1.4,2,NA,NA,NA,NA,1,NA,NA,158,NA,NA,NA,NA,79,NA,NA,2,3
137947084,(E)-2-Methyl-5-[(2S)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol,220.35,C15H24O,"InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5+/t13?,14?,15-/m1/s1",C/C(=C\\CC[C@]1(C2CCC(C2)C1=C)C)/CO,OJYKYCDSGQGTRJ-PIDYCISJSA-N,7,4,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,NA,NA,NA,2,2
137967135,Geneticin sulfate;Antibiotic G-418 sulfate,496.6,C20H40N4O10,"InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6?,7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20-/m0/s1",CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O,BRZYSWJRSDMWLG-VVNRJQPTSA-N,4,-5.8,1,NA,NA,NA,NA,1,NA,NA,65,NA,NA,NA,NA,65,NA,NA,2,2
138106957,"(1S,6S,7S,8S,10S,11S,12R,13R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6?,7-,8-,9-,10+,11+,15?,17-,18+,19?,20-/m0/s1",CC1C(=O)O[C@H]2C1([C@]34C(=O)O[C@@H]5[C@@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)OC6O4)O)O,SQOJOAFXDQDRGF-UCBFNQFSSA-N,4,-0.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
138107038,"(1S,6S,7S,8S,10S,11R,13R,16R,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,15?,17-,18-,19+,20-/m0/s1",C[C@H]1C(=O)O[C@H]2[C@]1([C@]34C(=O)O[C@@H]5[C@@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)OC6O4)O)O,FPUXKXIZEIDQKW-FJRBBOEDSA-N,4,0.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
138107144,"(E)-2-(7-Chloro-4-oxo-3H-quinazolin-2-yl)-3-(2,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile",392.6,C17H8Cl3N3O2,"InChI=1S/C17H8Cl3N3O2/c18-8-1-3-10(13(20)5-8)15(24)12(7-21)16-22-14-6-9(19)2-4-11(14)17(25)23-16/h1-6,24H,(H,22,23,25)/b15-12+",C1=CC2=C(C=C1Cl)N=C(NC2=O)/C(=C(\\C3=C(C=C(C=C3)Cl)Cl)/O)/C#N,HVJSIEVASHGLBF-NTCAYCPXSA-N,3,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
138107728,H-DL-Phe-D-Cys(1)-DL-Phe-DL-Trp-D-Lys-D-xiThr-DL-Cys(1)-DL-xiThr-ol,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28?,29?,34?,36-,37?,38?,39?,40-,41?,42-/m1/s1",CC([C@@H]1C(=O)NC(CSSC[C@H](C(=O)NC(C(=O)NC(C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O,DEQANNDTNATYII-JPZSUCLZSA-N,6,1,8,2,NA,5,NA,6,2,NA,347,87,NA,217,NA,260,87,NA,5,23
138107735,"(3Ar,6'S,7aR)-4-[(1S)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-(1-amino-2-hydroxyethyl)-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5?,6?,7?,8?,9?,10?,11?,12?,13?,14-,15-,16+,17+,18?,19?,20?/m0/s1",CNC1CC(C([C@@H](C1O)OC2[C@H]3[C@@H](C(C(O2)CO)O)OC4(O3)C(C(C([C@@H](O4)C(CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-CUQPNCOQSA-N,9,-6.6,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,192,NA,NA,1,3
138107776,"(1R,9R,24S)-12-[1-(4-Chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/t25?,27?,28?,29?,30?,31?,32-,33?,35?,36?,37?,38?,39+,43-/m1/s1",CCC1C=C(CC(CC([C@H]2C(CC([C@@](O2)(C(=O)C(=O)N3CCCC[C@@H]3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C,KASDHRXLYQOAKZ-FQJHZKMHSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
138107778,"(3R,21R,33R)-30-Ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone",1202.6,C62H111N11O12,"InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/t40?,41?,42?,43?,44?,45?,46?,47?,49-,50-,51-,52?/m1/s1",CCC1C(=O)N(CC(=O)N(C(C(=O)N[C@@H](C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N([C@@H](C(=O)N([C@@H](C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,PMATZTZNYRCHOR-RNWFWJGASA-N,9,7.5,23,5,6,33,NA,50,8,NA,1001,218,261,1436,NA,2176,348,NA,6,125
138107785,"(3S,10S,11S,13R,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7?,8?,9-,10+,11?,15+,17+,18?,19+,20?/m0/s1",CC1C(=O)O[C@H]2[C@]1(C34C(=O)O[C@@H]5[C@]3(C2)C6([C@@H](O4)OC(=O)C6O)C(C5)C(C)(C)C)O,FPUXKXIZEIDQKW-PFRIOMRKSA-N,4,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
138107787,"(1S,2S,8R,9S,11R)-9,10,15,18-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one",364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12?,13+,15?,16?,18+,19-,20+/m0/s1",CC1(CCC([C@]23[C@@H]1C([C@]([C@]45[C@H]2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-RPBPHXRPSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
138107792,"(2R)-2-[[(1R,2S,6S)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6?,7-,8?,9?,10?,11?,12?,13?,14+,15+/m0/s1",C1=COC([C@@H]2[C@H]1C(C3[C@@]2(O3)CO)O)O[C@@H]4C(C(C(C(O4)CO)O)O)O,LHDWRKICQLTVDL-IONKOTTMSA-N,4,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
138107793,"7-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one",610.6,C28H34O15,"InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10?,17?,19?,21?,22?,23?,24?,25?,26?,27-,28?/m0/s1",CC1C(C(C([C@@H](O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O,ARGKVCXINMKCAZ-HAXTVYHKSA-N,3,-0.5,7,2,NA,NA,NA,4,NA,NA,489,140,NA,NA,NA,279,NA,NA,3,13
138107798,"Methyl (4aS,8aS)-3-hydroxy-1-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate",406.4,C17H26O11,"InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6?,7-,9?,10?,11-,12?,13?,14?,16?,17?/m1/s1",CC1[C@@H]2[C@H](CC(O1)O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC,YTZSBJLNMIQROD-RZYLQQLPSA-N,3,-1.8,6,NA,NA,1,NA,7,NA,NA,434,NA,NA,72,NA,506,NA,NA,3,14
138107851,[(2S)-5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol,326.4,C20H26N2O2,"InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19-,20?/m0/s1",CCC1CN2CCC1C[C@H]2C(C3=C4C=C(C=CC4=NC=C3)OC)O,LJOQGZACKSYWCH-MOZZUYQBSA-N,5,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,1,1
138111558,"(1S,5R)-3-[(3,4-Dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)bicyclo[3.3.1]nonane-2,4,9-trione",602.8,C38H50O6,"InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/t27?,28?,37-,38+/m1/s1",CC(=CCC1C[C@@]2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C,DTTONLKLWRTCAB-AXXSNSRJSA-N,3,10.3,NA,NA,NA,3,NA,4,1,NA,NA,NA,NA,203,NA,271,68,NA,3,8
138113427,"[6-[[6-[4-[4-[(4S)-5-Acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate",1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22?,23?,24?,25?,26?,27?,32?,33?,35?,36?,37?,38?,39?,40?,41?,42?,46?,47?,48?,52?,53?,54?,55?,56?,57-/m0/s1",CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8C[C@](C(C(O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-YFPVUNPNSA-N,5,2.3,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,NA,NA,NA,1,2
138113521,2-[(1S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid,353.4,C20H19NO5,"InChI=1S/C20H19NO5/c21-20(19(24)25,15-9-13(15)18(22)23)10-14-11-5-1-3-7-16(11)26-17-8-4-2-6-12(14)17/h1-8,13-15H,9-10,21H2,(H,22,23)(H,24,25)/t13?,15?,20-/m0/s1",C1C(C1[C@@](CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O,VLZBRVJVCCNPRJ-IELXDLANSA-N,4,-0.2,4,1,NA,8,NA,7,4,NA,259,65,NA,519,NA,454,259,NA,5,24
138319197,"[(1R,3E,5R,7Z,9S,11S,13S,15R,17R,21R,23R,24S)-1,11,17-Trihydroxy-21-[(1S)-1-hydroxyethyl]-7-(2-methoxy-2-oxoethylidene)-2,2,12,12-tetramethyl-19,26-dioxo-20,25,30,31,32-pentaoxapentacyclo[21.6.1.15,9.111,15.024,28]dotriaconta-3,27-dien-13-yl] 2,2-dimethylpropanoate",792.9,C41H60O15,"InChI=1S/C41H60O15/c1-22(42)29-19-30-35-24(15-33(45)54-35)20-40(48,56-30)38(5,6)11-10-26-12-23(14-32(44)50-9)13-28(51-26)21-41(49)39(7,8)31(53-36(47)37(2,3)4)18-27(55-41)16-25(43)17-34(46)52-29/h10-11,14-15,22,25-31,35,42-43,48-49H,12-13,16-21H2,1-9H3/b11-10+,23-14+/t22-,25+,26-,27+,28-,29+,30+,31-,35-,40+,41-/m0/s1",C[C@@H]([C@H]1C[C@@H]2[C@@H]3C(=CC(=O)O3)C[C@@](O2)(C(/C=C/[C@H]4C/C(=C\\C(=O)OC)/C[C@H](O4)C[C@]5(C([C@H](C[C@H](O5)C[C@H](CC(=O)O1)O)OC(=O)C(C)(C)C)(C)C)O)(C)C)O)O,CYISYNAHSIYBII-YICCDBSDSA-N,3,2.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
138319308,HP-beta-CD,1541.5,C63H112O42,"InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,5",CC(COC[C@@H]1[C@@H]2[C@H]([C@@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@H]([C@@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@H]([C@@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@H]([C@@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@H]([C@@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@H]([C@@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@H]([C@@H]8O)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)COCC(C)O)O)O)O,ODLHGICHYURWBS-LMNZQWFYSA-N,5,-13,4,NA,NA,1,NA,NA,NA,NA,276,NA,NA,69,NA,NA,NA,NA,2,5
138319323,"(3As,4S,4'R,5'S,6R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1R)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol",527.5,C20H37N3O13,"InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14?,15-,16+,17+,18?,19+,20?/m1/s1",CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)C([C@@H]([C@@H](C(O4)[C@@H](CO)N)O)O)O)O)N,GRRNUXAQVGOGFE-MZHBEPOUSA-N,0,-6.6,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,1,1
138377069,Schembl22494055,328.72,C15H14ClFO5,"InChI=1S/C15H14ClFO5/c16-6-5-12-13(18)14(15(19)22-12)21-9-10-1-3-11(4-2-10)20-8-7-17/h1-5,18H,6-9H2/b12-5+",C1=CC(=CC=C1COC2=C(/C(=C\\CCl)/OC2=O)O)OCCF,QZZKBKYQNWGRSF-LFYBBSHMSA-N,2,2.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
138393071,Chembl4218266,400.4,C24H20N2O4,"InChI=1S/C24H20N2O4/c1-30-21-9-6-17(7-10-21)23(27)20-8-11-22-19(14-20)12-13-26(22)15-16-2-4-18(5-3-16)24(28)25-29/h2-14,29H,15H2,1H3,(H,25,28)",COC1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2)N(C=C3)CC4=CC=C(C=C4)C(=O)NO,JTINFDLICSLUSD-UHFFFAOYSA-N,5,3.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
138393264,Pentylaminopropene,127.23,C8H17N,"InChI=1S/C8H17N/c1-3-5-6-8-9-7-4-2/h4,7,9H,3,5-6,8H2,1-2H3",CCCCCNC=CC,QAZKAYHKQHNPOR-UHFFFAOYSA-N,2,2.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
138393582,"[[(2R,3R,4S,5S)-5-(6-Aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",744.4,C21H29N7O17P3,"InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13+,14-,15+,16+,20-,21+/m1/s1",C1=CC(=C[N+](=C1)[C@H]2[C@H]([C@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N,XJLXINKUBYWONI-OMHYPMESSA-O,2,-7,NA,NA,1,1,NA,1,NA,NA,NA,NA,78,78,NA,78,NA,NA,3,3
138394057,Dtxsid9040475,4187,C184H282N50O60S,InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17,CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)N)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CCCCN)NC(=O)[,HTQBXNHDCUEHJF-JHBIHAKISA-N,10,-21,25,8,1,33,NA,33,1,NA,1296,415,52,1710,NA,1710,52,NA,6,101
138394206,"(10R,12S)-N-[(3S,9S,11R,18S,20R,21R,24S,25S)-21-(2-Aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40?,41-,42?,43-,44-,45-,46+/m0/s1",CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]3C[C@H](CN3C(=O)C(NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-LAZAGNLISA-N,10,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
138394317,Dtxsid80891317,791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29?,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1",CC[C@@H]\\1CC[C@H]2C([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-MQLHLVDXSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
138402729,Creatinine-d2,115.13,C4H7N3O,"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)/i/hD2",[2H]N=C1N(C(=O)CN1C)[2H],DDRJAANPRJIHGJ-ZSJDYOACSA-N,2,-0.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,1,1
138402868,"(1R,3R,6R,7S,8S,10R,11S,12R,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11?,15+,17+,18-,19-,20-/m1/s1",C[C@@H]1C(=O)OC2[C@]1([C@@]34C(=O)O[C@H]5[C@@]3([C@H]2O)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-NAQWWMPXSA-N,5,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
138402870,"N-[(1S,4R,7S,11R,14S,17R,20S,24R,27S)-2,4,12,15,17,25-Hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide",1101.3,C51H64N12O12S2,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51+/m1/s1",C[C@@H]1C(=O)N([C@@H]2CS[C@@H]([C@H](C(=O)N([C@@H](C(=O)OC[C@@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@H](NC(=O)[C@H](COC(=O)[C@H](N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C,AUJXLBOHYWTPFV-BLWRDSOESA-N,10,2.7,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,137,NA,NA,1,2
138402871,"(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[(2R,3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone",812,C43H65N5O10,"InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40-,42-,43-/m1/s1",CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C,LJVAJPDWBABPEJ-WMGYHEQLSA-N,11,4.2,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
138402879,"[(1R,3Ar,5R,7S,7aS)-1-[(1R)-1-acetyloxyethyl]-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate",390.5,C23H34O5,"InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22-,23+/m1/s1",CC/C(=C/C(=O)O[C@@H]1C[C@H]([C@H]2[C@H](C1=C)CC(=O)[C@H]2[C@@H](C)OC(=O)C)C(C)C)/C,CFUPNMDNSQIWBB-CHIWZNDTSA-N,5,4.1,1,NA,NA,1,NA,2,NA,NA,81,NA,NA,81,NA,161,NA,NA,3,4
138403269,"2-[(1S,2R,3R,4S,5S,6S)-3-(Diaminomethylideneamino)-4-[(2R,3S,4S,5R)-3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine",581.6,C21H39N7O12,"InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6+,7+,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,21+/m1/s1",C[C@@H]1[C@]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)NC)(C=O)O,UCSJYZPVAKXKNQ-HZTWITOASA-N,9,-8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,1,1
138403271,"1-Methyl-1-nitroso-3-[(3R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea",265.22,C8H15N3O7,"InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3?,4-,5-,6-,7?/m1/s1",CN(C(=O)N[C@@H]1[C@H]([C@@H](C(OC1O)CO)O)O)N=O,ZSJLQEPLLKMAKR-IZIXOJRVSA-N,9,-1.4,27,10,1,1,NA,24,NA,NA,1391,515,52,52,NA,1237,NA,NA,5,63
138403272,"(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,33R,36R,37S)-33-[(2S,3R,4R,5R,6S)-4-Amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,38?,40+,41+,42+,43-,44+,46+,47+/m0/s1",C[C@H]1C=CC=CCCC=CC=CC=CC=C[C@@H](CC2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)N)O,VQOXZBDYSJBXMA-DIJMFWDCSA-N,12,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
138404338,"(1R,3R,6S,8S,10R,11R,13S,16S,17R)-8-Tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",408.4,C20H24O9,"InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11-,15+,17+,18?,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@@]3(C2)C6([C@@H](C5)C(C)(C)C)[C@@H](C(=O)O[C@H]6O4)O)O,FPUXKXIZEIDQKW-CIEJKTFESA-N,2,0.6,10,6,NA,NA,NA,5,NA,NA,720,432,NA,NA,NA,360,NA,NA,3,21
138404392,"(1S,5S,6S,8S,13R,16S,17R)-11-Ethyl-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",407.5,C23H37NO5,"InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16-,17+,18?,19?,20?,21-,22+,23-/m1/s1",CCN1C[C@]2(CC[C@@H]([C@@]34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6CC4C5C6O)OC)O)O)COC,RBSZCNOWHDHRFZ-NKNRFIKZSA-N,2,0.4,2,1,NA,NA,NA,NA,NA,NA,179,90,NA,NA,NA,NA,NA,NA,2,3
138404401,"(1R,3R,6R,8S,10R,11S,12R,13S,16S,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17?,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@@]3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,SQOJOAFXDQDRGF-AFUSRUNCSA-N,2,-0.4,17,8,NA,10,NA,13,1,1,1085,511,NA,638,NA,830,64,64,6,50
138404422,"[(1S,2R,3R,4S,6S,8R,9R,10R,13S,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21?,22-,24+,25?,27-,28+,29-,30+,33-,34+,35-,36+,37+/m1/s1",CCN1C[C@@]2(CCC([C@@]34[C@@H]2[C@@H]([C@]([C@@H]31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-XZGODCTJSA-N,2,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
138454308,Polyinosine,348.21,C10H13N4O8P,"InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6+,7-,10+/m1/s1",C1=NC2=C(C(=O)N1)N=CN2[C@@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)O)O)O,GRSZFWQUAKGDAV-SQQSDITASA-N,1,-3,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
138454316,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26?/m0/s1",C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MMDUKUSNQNWVET-KXVPWDFFSA-N,3,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
138454862,"(2S,3S,4S,5R,6R)-6-[[(3S,4S,4Ar,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid",1131.3,C55H86O24,"InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27-,28?,29+,30+,31+,32-,33-,34+,35+,36-,37-,38+,39-,40-,41+,42-,43-,44-,47+,48-,49+,51-,52+,53+,54+,55-/m0/s1",C/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](C(O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C,AXNVHPCVMSNXNP-BTGSHYACSA-N,7,0.7,1,NA,NA,2,NA,2,NA,NA,69,NA,NA,138,NA,138,NA,NA,3,5
138455151,Chembl4539596,259.26,C14H13NO4,"InChI=1S/C14H13NO4/c1-2-8-5-3-4-6-9(8)10-7-11(16)13(17)12(15-10)14(18)19/h3-7,17H,2H2,1H3,(H,15,16)(H,18,19)",CCC1=CC=CC=C1C2=CC(=O)C(=C(N2)C(=O)O)O,ZVOTZBNDSAQIRQ-UHFFFAOYSA-N,4,2.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
138753055,"[[(2R,3S,4R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate",664.4,C21H28N7O14P2,"InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20+,21?/m1/s1",C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H](C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,BAWFJGJZGIEFAR-OMYDKTABSA-O,0,-5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
138753249,"(4~{S})-5-(3-Chloranyl-2-fluoranyl-phenyl)-4-(4-chloranyl-2-methyl-phenyl)-3-propan-2-yl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one",418.3,C21H18Cl2FN3O,"InChI=1S/C21H18Cl2FN3O/c1-10(2)18-16-19(26-25-18)21(28)27(15-6-4-5-14(23)17(15)24)20(16)13-8-7-12(22)9-11(13)3/h4-10,20H,1-3H3,(H,25,26)/t20-/m0/s1",CC1=C(C=CC(=C1)Cl)[C@H]2C3=C(NN=C3C(=O)N2C4=C(C(=CC=C4)Cl)F)C(C)C,YQYGNXBWYDOKTG-FQEVSTJZSA-N,2,5.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,1,1
138756768,"3-O-(3,6-Anhydro-alpha-D-galactopyranosyl)-beta-D-galactopyranose",324.28,C12H20O10,"InChI=1S/C12H20O10/c13-1-3-5(14)10(7(16)11(18)20-3)22-12-8(17)9-6(15)4(21-12)2-19-9/h3-18H,1-2H2/t3-,4-,5+,6?,7-,8-,9+,10+,11?,12-/m1/s1",C1[C@@H]2C([C@H](O1)[C@H]([C@H](O2)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)O)O,JWMBOBQNPBCYER-LNSPREKNSA-N,3,-3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
138857791,"2-[(5S,8R,11S,12S,13R,21R)-13,17,18-Trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid",956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22?,24-,30+,31+,33+,34?,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OCC2[C@@H]3[C@H](C([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-JYHBNSAESA-N,3,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
138857802,"(1R,5R,6S,13S)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol",576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29?,30-/m0/s1",C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4C([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-NINJZYSQSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
138911428,"(2R,3S,7R,9R,10R,11S)-3,10,11-Trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one",312.31,C15H20O7,"InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13?,14-,15?/m1/s1",CC1=C[C@@H]2[C@]([C@@H](C1=O)O)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)O)C)CO,UKOTXHQERFPCBU-NVRDWZTOSA-N,9,-1.7,1,NA,NA,1,NA,1,NA,NA,65,NA,NA,65,NA,65,NA,NA,3,3
138911452,"[(2R,3S,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,6R)-4-[(4S,5S,6S)-5-Acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl] acetate",1183.2,C57H82O26,"InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25?,26-,27+,32+,33?,35-,36-,37-,38?,39?,40+,41+,42?,46+,47-,48?,52?,53+,54?,55+,56+,57+/m1/s1",C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)[C@H]([C@@H](C)O)O)OC)OC7C[C@H](C([C@H](O7)C)O)OC8C[C@]([C@H]([C@@H](O8)C)OC(=O)C)(C)O)O,ZYVSOIYQKUDENJ-YLSJRHMNSA-N,4,2.3,2,NA,NA,NA,NA,NA,NA,NA,130,NA,NA,NA,NA,NA,NA,NA,1,2
138991573,"[(7R,8S,26R,28S,29S)-1,13,14,15,18,19,20,34,35,39,39-Undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate",952.6,C41H28O27,"InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23?,30-,32+,33+,39+,41?/m1/s1",C1[C@@H]2[C@@H]3[C@@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,JQQBXPCJFAKSPG-AEQCTMFLSA-N,3,-0.6,5,NA,NA,1,NA,1,NA,NA,352,NA,NA,70,NA,70,NA,NA,3,7
139030286,"N-Methyl-N-naphthalen-2-yl-2,3-dioxoquinoxaline-6-sulfonamide",379.4,C19H13N3O4S,"InChI=1S/C19H13N3O4S/c1-22(14-7-6-12-4-2-3-5-13(12)10-14)27(25,26)15-8-9-16-17(11-15)21-19(24)18(23)20-16/h2-11H,1H3",CN(C1=CC2=CC=CC=C2C=C1)S(=O)(=O)C3=CC4=NC(=O)C(=O)N=C4C=C3,ZSHDPGCEJWXJLC-UHFFFAOYSA-N,3,1.9,1,7,NA,5,NA,8,NA,NA,52,366,NA,261,NA,418,NA,NA,4,21
139030974,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-FZYAKAMVSA-N,0,-3.9,6,18,NA,1,NA,3,NA,NA,352,1057,NA,59,NA,176,NA,NA,4,28
139031013,"(1R,4S,5'S,6R,6'S,8R,10E,13R,16E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9?,23-12+,25-14+,27-11+,38-31?/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)CC(=NOC)[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-LRWNSQJFSA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
139031060,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,7S,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-OQXOKIMPSA-N,0,-3.9,10,12,NA,2,NA,6,NA,NA,616,740,NA,123,NA,370,NA,NA,4,30
139031066,Vlgklsqelhklqtyprtntgsnty,2890.2,C127H205N37O40,InChI=1S/C127H205N37O40/c1-59(2)44-81(156-122(200)99(63(9)10)142-68(15)171)105(183)139-54-96(178)143-74(22-16-18-40-128)106(184)151-84(47-62(7)8)114(192)159-90(57-166)119(197)148-77(34-37-92(130)174)108(186)146-79(36-39-98(180)181)109(187)153-83(46-61(5)6)113(191)154-85(50-71-53-137-58-141-71)115(193)145-75(23-17-19-41-129)107(185)152-82(45-60(3)4)112(190)147-78(35-38-93(131)175)111(189)162-103(67(14)170)125(203)158-88(49-70-28-32-73(173)33-29-70)126(204)164-43-21-25-91(164)120(198)149-76(24-20-42-138-127(1,CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC4=CNC=N4)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C,ZLFXHYNEZYAYPG-UHFFFAOYSA-N,3,-13.2,4,NA,NA,NA,NA,NA,NA,NA,325,NA,NA,NA,NA,NA,NA,NA,1,4
139031069,H-DL-Met-DL-xiThr-DL-Leu-DL-xiIle-Gly-DL-Ala-DL-Ala-DL-His-DL-Asn-Gly-DL-Ser-DL-Ala-DL-Gln-DL-Leu-DL-Leu-DL-Arg-DL-Gln-DL-Leu-DL-Arg-Gly-DL-Gln-DL-Leu-Gly-DL-Pro-DL-Pro-Gly-DL-Ser-DL-Arg-NH2,2899.3,C123H212N44O35S,InChI=1S/C123H212N44O35S/c1-18-63(12)96(164-114(196)80(46-62(10)11)163-119(201)97(67(16)170)165-102(184)69(124)35-41-203-17)118(200)143-50-91(175)146-64(13)99(181)147-65(14)101(183)157-81(47-68-49-136-57-145-68)113(195)162-82(48-90(128)174)105(187)141-52-93(177)150-83(55-168)115(197)148-66(15)100(182)153-74(30-33-88(126)172)108(190)160-79(45-61(8)9)112(194)161-78(44-60(6)7)111(193)155-72(26-21-38-139-123(134)135)106(188)156-75(31-34-89(127)173)109(191)159-77(43-59(4)5)110(192)154-71(25-20-37-138-122(132)133,CCC(C)C(C(=O)NCC(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1=CNC=N1)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCSC)N,OHOWSYIKESXDMN-UHFFFAOYSA-N,3,-12.6,1,NA,NA,5,NA,6,2,NA,70,NA,NA,351,NA,421,140,NA,4,14
139031221,"(1R,2R,7R,8R,9R,13R,16S,17R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]56[C@H]4CC(=O)C(C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-QRRROUAOSA-N,3,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
139031286,"3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid",578.8,C34H50N4O4,"InChI=1S/C34H50N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,20,24-32,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)",CC1C2CC3C(=C(C(N3)CC4C(=C(C(N4)CC5C(=C(C(N5)CC(C1CCC(=O)O)N2)CCC(=O)O)C)C)C=C)C)C=C,WIRIBRSGXXHDID-UHFFFAOYSA-N,0,-3.4,1,NA,1,NA,NA,1,NA,NA,65,NA,65,NA,NA,65,NA,NA,3,3
139031726,"(2S,10R)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one",248.36,C15H24N2O,"InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11?,12?,13-,14+/m0/s1",C1CCN2CC3CC([C@H]2C1)C(=O)N4[C@H]3CCCC4,YQMWQSMYVPLYDI-CLRIEMFWSA-N,3,1.7,1,NA,NA,NA,NA,1,NA,NA,96,NA,NA,NA,NA,96,NA,NA,2,2
139031793,1-Dehydro-[6]-gingerdione,290.4,C17H22O4,"InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12?",CCCCCC(=O)C=C(/C=C/C1=CC(=C(C=C1)O)OC)O,FZWNRFAUDBWSKY-PMALLSHNSA-N,1,4.2,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
139031794,"(1E,6E)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one",530.5,C27H30O11,"InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-28,30-34H,14H2,1-2H3/b7-3+,8-4+,18-13?/t23-,24-,25+,26-,27-/m1/s1",COC1=C(C=CC(=C1)/C=C/C(=O)C=C(/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)O,UTULZZKBGPPSOF-FZTNAVLVSA-N,1,1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
139033048,"S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[Acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-6-[[(2S,5Z,9R,13E)-13-[2-[[4-[(2Z)-2-[1-[4-(4-amino-4-oxobutoxy)phenyl]ethylidene]hydrazinyl]-2-methyl-4-oxobutan-2-yl]disulfanyl]ethylidene]-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-4-hydroxy-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarboth",1681.7,C73H97IN6O25S3,"InChI=1S/C73H97IN6O25S3/c1-15-80(41(7)81)45-35-98-52(32-49(45)92-10)103-65-60(87)57(79-105-53-31-46(82)67(40(6)99-53)107-68(89)54-36(2)56(74)63(66(95-13)62(54)93-11)104-69-61(88)64(94-12)59(86)39(5)101-69)38(4)100-70(65)102-48-21-18-16-17-19-28-73(91)33-47(83)58(76-71(90)96-14)55(48)44(73)27-30-106-108-72(8,9)34-51(85)78-77-37(3)42-23-25-43(26-24-42)97-29-20-22-50(75)84/h16-17,23-27,38-40,45-46,48-49,52-53,57,59-61,64-65,67,69-70,79,82,86-88,91H,15,20,22,29-35H2,1-14H3,(H2,75,84)(H,76,90)(H,78,85)/b17-16-,4",CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\\C#C[C@@]\\4(CC(=O)C(=C3/C4=C\\CSSC(C)(C)CC(=O)N/N=C(/C)\\C5=CC=C(C=C5)OCCCC(=O)N)NC(=O)OC)O)C)NO[C@H]6C[C@@H]([C@@H]([C@H](O6)C)SC(=O)C7=C(C(=C(C(=C7OC)OC)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC)O)I)C)O)O)C(=O)C,HNMATTJJEPZZMM-XBQPCOEHSA-N,4,2.4,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,NA,1,1
139033583,CID 139033583,600.9,C40H56O4,"InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11?,17-13?,18-14+,24-23?,29-15?,30-16?,31-19?,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1",CC(=CC=CC=C(C)C=CC=C(C)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\\C=C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C,PGYAYSRVSAJXTE-QVGPALAISA-N,3,8.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
139033724,H-Cys(1)-Lys-D-Ser-D-Hyp-Gly-Ser-Ser-D-Cys(2)-Ser-Hyp-aThr-Ser-Tyr-Asn-D-Cys(3)-Cys(1)-Arg-Ser-Cys(2)-D-Asn-Hyp-Tyr-aThr-Lys-Arg-D-Cys(3)-Tyr-NH2,3037.4,C120H182N38O43S6,InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(16,C[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](NC(=O)[C@@H]4CSSC[C@H](C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]6C[C@@H](CN6C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=,FDQZTPPHJRQRQQ-PJZOZLMWSA-N,5,-15.8,6,NA,NA,4,NA,8,2,NA,360,NA,NA,240,NA,480,120,NA,4,20
139036175,"[(1R,6S,7S,9S,10R,11S,13S,14R)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13?,15?,17?,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1",CC1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@](C([C@@]3([C@]5([C@]2(C1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-UPRBNTFSSA-N,7,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
139037994,Phenylfuran,340.4,C24H20O2,"InChI=1S/C24H20O2/c1-25-21-14-12-20(13-15-21)24-23(19-10-6-3-7-11-19)17-22(26-24)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3",COC1=CC=C(C=C1)C2=C(C=C(O2)CC3=CC=CC=C3)C4=CC=CC=C4,JEXIFXAGHSAHHZ-UHFFFAOYSA-N,1,6.2,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,1,2
139040442,"Methyl (1S,2R,5S)-2-benzoyl-1,5-dihydroxycyclopentane-1-carboxylate",264.27,C14H16O5,"InChI=1S/C14H16O5/c1-19-13(17)14(18)10(7-8-11(14)15)12(16)9-5-3-2-4-6-9/h2-6,10-11,15,18H,7-8H2,1H3/t10-,11-,14-/m0/s1",COC(=O)[C@@]1([C@@H](CC[C@@H]1O)C(=O)C2=CC=CC=C2)O,LJBYEOGXEXEJHO-MJVIPROJSA-N,3,1.6,8,1,1,8,NA,11,2,NA,451,56,56,451,NA,620,113,NA,6,31
139044253,Dibromide,286.76,C8H6BBr2N,InChI=1S/C8H6BBr2N/c10-7-3-1-5-12-6-2-4-8(11)9(7)12/h1-6H,B12C(=CC=CN1C=CC=C2Br)Br,HJJMCCHAXBQNEO-UHFFFAOYSA-N,1,NULL,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
139055730,"(6R,7R,9R,11S)16,17-Didehydro9de2piperidinylormosanine",232.36,C15H24N2,"InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/t12-,13+,14+,15+/m1/s1",C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)C=C4[C@@H]3NCCC4,SKOLRLSBMUGVOY-QPSCCSFWSA-N,4,1.6,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,NA,NA,NA,NA,NA,1,1
139056037,Macrocyclic lactone,252.31,C14H20O4,InChI=1S/C14H20O4/c15-11-5-1-2-7-13(17)18-14(10-8-11)9-4-3-6-12(14)16/h1-10H2/t14-/m1/s1,C1CCC(=O)O[C@]2(CCCCC2=O)CCC(=O)C1,WKFVGAYXXLSWRG-CQSZACIVSA-N,1,1.1,1,NA,NA,NA,NA,1,NA,NA,62,NA,NA,NA,NA,62,NA,NA,2,2
139060983,"2,2,2-Trifluoro-N-(1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-3-yl)acetamide",257.209,C12H10F3NO2,"InChI=1S/C12H10F3NO2/c13-12(14,15)11(17)16-8-3-1-2-6-4-9-10(18-9)5-7(6)8/h1-3,9-10H,4-5H2,(H,16,17)/t9-,10+/m0/s1",C1[C@H]2[C@H](O2)CC3=C1C=CC=C3NC(=O)C(F)(F)F,BVDQZONDECLINZ-VHSXEESVSA-N,1,2.3,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062659,"1-(3,4-Dimethylphenyl)-4-phenyl-5-(trifluoromethyl)triazole",317.31,C17H14F3N3,"InChI=1S/C17H14F3N3/c1-11-8-9-14(10-12(11)2)23-16(17(18,19)20)15(21-22-23)13-6-4-3-5-7-13/h3-10H,1-2H3",CC1=C(C=C(C=C1)N2C(=C(N=N2)C3=CC=CC=C3)C(F)(F)F)C,YRCWFWYBTKHOKB-UHFFFAOYSA-N,0,4.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062660,"1-(3,4-Dimethylphenyl)-4-(3-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole",347.3,C18H16F3N3O,"InChI=1S/C18H16F3N3O/c1-11-7-8-14(9-12(11)2)24-17(18(19,20)21)16(22-23-24)13-5-4-6-15(10-13)25-3/h4-10H,1-3H3",CC1=C(C=C(C=C1)N2C(=C(N=N2)C3=CC(=CC=C3)OC)C(F)(F)F)C,HVQWKQBRZHNBKR-UHFFFAOYSA-N,1,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062661,"1-(3,4-Dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole",347.3,C18H16F3N3O,"InChI=1S/C18H16F3N3O/c1-11-4-7-14(10-12(11)2)24-17(18(19,20)21)16(22-23-24)13-5-8-15(25-3)9-6-13/h4-10H,1-3H3",CC1=C(C=C(C=C1)N2C(=C(N=N2)C3=CC=C(C=C3)OC)C(F)(F)F)C,VMIVYBVXFBIYSD-UHFFFAOYSA-N,1,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062662,"1-(2,4-Dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole",347.3,C18H16F3N3O,"InChI=1S/C18H16F3N3O/c1-11-4-9-15(12(2)10-11)24-17(18(19,20)21)16(22-23-24)13-5-7-14(25-3)8-6-13/h4-10H,1-3H3",CC1=CC(=C(C=C1)N2C(=C(N=N2)C3=CC=C(C=C3)OC)C(F)(F)F)C,SZZVULHKGOZIGD-UHFFFAOYSA-N,1,4.6,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062663,"1-[2,4-Bis(trifluoromethyl)phenyl]-4-(3-methoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole",455.3,C18H10F9N3O,"InChI=1S/C18H10F9N3O/c1-31-11-4-2-3-9(7-11)14-15(18(25,26)27)30(29-28-14)13-6-5-10(16(19,20)21)8-12(13)17(22,23)24/h2-8H,1H3",COC1=CC=CC(=C1)C2=C(N(N=N2)C3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C(F)(F)F,ZBOGBCGPOZMPFO-UHFFFAOYSA-N,1,5.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062664,"1-(3,4-Dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)-5-trifluoromethyl-1H-1,2,3-triazole",409.4,C19H18F3N3O4,"InChI=1S/C19H18F3N3O4/c1-26-13-7-5-11(9-15(13)28-3)17-18(19(20,21)22)25(24-23-17)12-6-8-14(27-2)16(10-12)29-4/h5-10H,1-4H3",COC1=C(C=C(C=C1)C2=C(N(N=N2)C3=CC(=C(C=C3)OC)OC)C(F)(F)F)OC,SLFSGUUWPJVJIE-UHFFFAOYSA-N,1,3.8,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139062665,"3-[4-(3,4-Dimethoxyphenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-1-yl]phenol",365.31,C17H14F3N3O3,"InChI=1S/C17H14F3N3O3/c1-25-13-7-6-10(8-14(13)26-2)15-16(17(18,19)20)23(22-21-15)11-4-3-5-12(24)9-11/h3-9,24H,1-2H3",COC1=C(C=C(C=C1)C2=C(N(N=N2)C3=CC(=CC=C3)O)C(F)(F)F)OC,YZIYVVBVSOKTCX-UHFFFAOYSA-N,1,3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139070837,Thiazolidinones,375.3,C18H12Cl2N2OS,"InChI=1S/C18H12Cl2N2OS/c19-12-5-3-6-13(20)17(12)18-22(16(23)10-24-18)15-9-8-11-4-1-2-7-14(11)21-15/h1-9,18H,10H2/t18-/m0/s1",C1C(=O)N([C@@H](S1)C2=C(C=CC=C2Cl)Cl)C3=NC4=CC=CC=C4C=C3,PDMJRYQXAOVLKM-SFHVURJKSA-N,1,5.2,4,NA,NA,NA,NA,1,NA,NA,293,NA,NA,NA,NA,73,NA,NA,2,5
139073990,"(1S,4R,5S,8R,9S,10R,12S,13S)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol",284.35,C15H24O5,"InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m0/s1",C[C@H]1CC[C@@H]2[C@@H]([C@@H](O[C@@H]3[C@]24[C@@H]1CC[C@@](O3)(OO4)C)O)C,BJDCWCLMFKKGEE-CNUAVIFPSA-N,6,2.5,4,NA,2,1,NA,6,NA,NA,219,NA,110,55,NA,329,NA,NA,4,13
139130034,"(7S)-1,4,8,11-Tetramethyl-13-N,13-N'-dipyridin-2-yl-1,4,6,11,12,14-hexaza-8-azonia-5lambda5,7lambda5,13lambda5-triphosphadispiro[4.1.47.35]tetradeca-5,7,12-triene-13,13-diamine",494.4,C18H31N11P3,"InChI=1S/C18H31N11P3/c1-26-13-14-27(2)31(26)23-30(21-17-9-5-7-11-19-17,22-18-10-6-8-12-20-18)24-32(25-31)28(3)15-16-29(32)4/h5-12,23H,13-16H2,1-4H3,(H,19,21)(H,20,22)/q+1",CN1CC[N+](=[P@@]12N=P(NP3(=N2)N(CCN3C)C)(NC4=CC=CC=N4)NC5=CC=CC=N5)C,LQPOJJRYFDXSHE-UHFFFAOYSA-N,0,2.6,11,1,NA,2,NA,3,NA,NA,659,60,NA,120,NA,180,NA,NA,4,17
139130036,"1,4,8,11-Tetramethyl-13-N,13-N'-dipyridin-2-yl-1,4,6,8,11,12,14-heptaza-5lambda5,7lambda5,13lambda5-triphosphadispiro[4.1.47.35]tetradeca-5,7(12),13-triene-13,13-diamine",493.4,C18H30N11P3,"InChI=1S/C18H30N11P3/c1-26-13-14-27(2)31(26)23-30(21-17-9-5-7-11-19-17,22-18-10-6-8-12-20-18)24-32(25-31)28(3)15-16-29(32)4/h5-12H,13-16H2,1-4H3,(H,19,21)(H,20,22)",CN1CCN(P12=NP3(=NP(=N2)(NC4=CC=CC=N4)NC5=CC=CC=N5)N(CCN3C)C)C,WUUAERORYLURFH-UHFFFAOYSA-N,0,3.3,9,NA,NA,1,NA,7,NA,NA,564,NA,NA,63,NA,439,NA,NA,3,17
139174413,[2-(Dimethylamino)-5-ethenylphenyl]-trifluoroboranuide,214.02,C10H12BF3N,"InChI=1S/C10H12BF3N/c1-4-8-5-6-10(15(2)3)9(7-8)11(12,13)14/h4-7H,1H2,2-3H3/q-1",[B-](C1=C(C=CC(=C1)C=C)N(C)C)(F)(F)F,JCTNKNKQWDIPLN-UHFFFAOYSA-N,0,NULL,NA,NA,NA,2,NA,NA,2,NA,NA,NA,NA,162,NA,NA,162,NA,2,4
139177783,"(1S,4R,7S,8S)-1-Benzyl-4-hydroxy-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione",331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-11(2)8-17-14-18(22,15(21)19-17)13(20)10-16(23-14,24-17)9-12-6-4-3-5-7-12/h3-7,11,14,22H,8-10H2,1-2H3,(H,19,21)/t14-,16+,17+,18+/m1/s1",CC(C)C[C@@]12[C@@H]3[C@@](C(=O)C[C@@](O3)(O1)CC4=CC=CC=C4)(C(=O)N2)O,FEPIGCHGRQCINI-UBDQQSCGSA-N,0,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
139178488,2-[3-[2-[3-[(2-Hydroxy-3-methoxyphenyl)methylideneamino]propoxy]ethoxy]propyliminomethyl]-6-methoxyphenol,444.5,C24H32N2O6,"InChI=1S/C24H32N2O6/c1-29-21-9-3-7-19(23(21)27)17-25-11-5-13-31-15-16-32-14-6-12-26-18-20-8-4-10-22(30-2)24(20)28/h3-4,7-10,17-18,27-28H,5-6,11-16H2,1-2H3",COC1=CC=CC(=C1O)C=NCCCOCCOCCCN=CC2=C(C(=CC=C2)OC)O,FJLOFMYEFRKSDF-UHFFFAOYSA-N,0,2.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
139179564,Diphenylphosphanyl-[diphenylphosphanyl-[ethoxy(dimethyl)silyl]methylidene]-diphenyl-lambda5-phosphane,670.8,C41H41OP3Si,"InChI=1S/C41H41OP3Si/c1-4-42-46(2,3)41(43(35-23-11-5-12-24-35)36-25-13-6-14-26-36)45(39-31-19-9-20-32-39,40-33-21-10-22-34-40)44(37-27-15-7-16-28-37)38-29-17-8-18-30-38/h5-34H,4H2,1-3H3",CCO[Si](C)(C)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)P(C3=CC=CC=C3)C4=CC=CC=C4)P(C5=CC=CC=C5)C6=CC=CC=C6,SBXCMQXVAKRVTA-UHFFFAOYSA-N,0,NULL,4,NA,NA,1,NA,6,NA,NA,303,NA,NA,76,NA,455,NA,NA,3,11
139181052,Biaryl,456.5,C28H24O6,"InChI=1S/C28H24O6/c1-31-24-13-11-18(15-22(24)27(29)33-3)20-9-5-7-17-8-6-10-21(26(17)20)19-12-14-25(32-2)23(16-19)28(30)34-4/h5-16H,1-4H3",COC1=C(C=C(C=C1)C2=CC=CC3=C2C(=CC=C3)C4=CC(=C(C=C4)OC)C(=O)OC)C(=O)OC,BPOHBQMSCZPILP-UHFFFAOYSA-N,1,6.1,4,1,NA,4,NA,3,NA,NA,269,67,NA,269,NA,202,NA,NA,4,12
139190714,Butenolides,156.14,C7H8O4,"InChI=1S/C7H8O4/c1-4-2-5(3-6(8)9)7(10)11-4/h2,4H,3H2,1H3,(H,8,9)/t4-/m1/s1",C[C@@H]1C=C(C(=O)O1)CC(=O)O,BHGALERZZDYKBY-SCSAIBSYSA-N,1,0.1,1,NA,NA,1,NA,3,NA,NA,76,NA,NA,76,NA,227,NA,NA,3,5
139202519,Thioester,426.3,C19H12BrN3O2S,"InChI=1S/C19H12BrN3O2S/c20-13-6-7-16-15(8-13)19(18(25)23-16,12(10-21)11-22)9-17(24)26-14-4-2-1-3-5-14/h1-8,12H,9H2,(H,23,25)/t19-/m0/s1",C1=CC=C(C=C1)SC(=O)C[C@@]2(C3=C(C=CC(=C3)Br)NC2=O)C(C#N)C#N,GEFAPNKIGPHQTR-IBGZPJMESA-N,1,2.9,8,1,1,8,NA,32,4,NA,472,59,59,472,NA,1887,236,NA,6,54
139211178,(-)-Bafilomycin A1,622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22?,23?,24?,25?,26?,27?,28?,30?,31?,32?,33?,35-/m1/s1",CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)[C@]2(CC(C(C(O2)C(C)C)C)O)O)O)OC)C,XDHNQDDQEHDUTM-AWBIQFRSSA-N,5,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
139215932,"[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16R,17R,18S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22-,24+,25-,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1",CCN1C[C@@]2(CC[C@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-CRLQZVSESA-N,4,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
139242912,"(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4As,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6R)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42-,43-,44-/m1/s1",C[C@@H]1CC[C@@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-GDDXNKLMSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
139246511,"(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2S,3R,4R,5S,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-Dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",630.5,C24H38O19,"InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1",C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]5[C@@H]([C@@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O,MJQHZNBUODTQTK-UXZGTJFASA-N,5,-6.5,63,14,20,39,NA,85,2,1,2481,551,788,1536,NA,3347,79,39,7,224
139246982,"(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23Z,25E,27E,29Z,31E,33R,35S,36R,37S)-33-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",924.1,C47H73NO17,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7-,10-8+,13-11+,14-12-,17-15+,18-16+/t27-,28-,29-,30?,31+,32+,33-,34-,35+,36+,37-,38-,40+,41?,42+,43?,44?,46?,47+/m0/s1",C[C@H]1/C=C/C=C/C=C\\C=C\\C=C\\C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,APKFDSVGJQXUKY-XWLAETINSA-N,6,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
139251219,"(1R,5R,6R,7R,9S,11S,13S,14R)-3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol",319.27,C11H17N3O8,"InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4-,5+,6-,7+,9-,10-,11+/m1/s1",C([C@]1([C@H]2[C@@H]3[C@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O)O,CFMYXEVWODSLAX-DSCPYQGSSA-N,10,-5.9,48,4,5,51,NA,73,9,1,2197,183,229,2335,NA,3342,412,46,7,191
139254081,"[(4E,6E,8R,9R,10E,12S,13R,14S,16R)-19-[2-(Dimethylamino)ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",616.7,C32H48N4O8,"InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9+,19-10+,21-16+/t18-,20+,25-,26+,28-,30-/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@H]([C@@H](/C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)\\C)OC)OC(=O)N)\\C)C)O)OC,KUFRQPKVAWMTJO-UXYJZIEXSA-N,3,2,1,NA,1,2,NA,5,NA,NA,68,NA,68,136,NA,341,NA,NA,4,9
139256539,"(2R,4S,5R,6R)-5-Acetamido-2,4-dihydroxy-6-[(2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid",309.27,C11H19NO9,"InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7+,8?,9+,11+/m0/s1",CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1C([C@H](CO)O)O)(C(=O)O)O)O,SQVRNKJHWKZAKO-BLMVYELRSA-N,5,-3.5,92,15,5,13,NA,96,1,NA,3838,626,209,542,NA,4005,42,NA,6,222
139263050,"[(1R,3S,5S,8R,10S,12R,13S)-5,10,17,17-Tetramethyl-14-methylidene-15-oxo-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadecan-12-yl] acetate",376.5,C22H32O5,"InChI=1S/C22H32O5/c1-12-15(24)9-14-10-18-21(5,27-18)8-7-17-22(6,26-17)11-16(25-13(2)23)19(12)20(14,3)4/h14,16-19H,1,7-11H2,2-6H3/t14-,16+,17+,18-,19-,21-,22-/m0/s1",CC(=O)O[C@@H]1C[C@]2([C@H](O2)CC[C@]3([C@@H](O3)C[C@@H]4CC(=O)C(=C)[C@@H]1C4(C)C)C)C,HNPAHGHFONBTLV-PKAJHXTNSA-N,4,2.9,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,1,1
139291804,"(1R,5S,7R,8R,9R,13R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15?,16?,17?,18?,19+,20-,21-,22-/m0/s1",CCN1C[C@@]2(CCC([C@@]34C2C[C@@H](C31)[C@]56C4CC(=O)[C@@H](C5)C(=C)[C@H]6O)O)C,CBOSLVQFGANWTL-VTXPNNKDSA-N,4,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
139291824,"4-[(3R,5R,6S,8S,9S,14S,17R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1",CC(CCC(=O)O)[C@H]1CC[C@@H]2C1(CC[C@H]3[C@H]2C[C@@H]([C@H]4C3(CC[C@H](C4)O)C)O)C,DGABKXLVXPYZII-AKCRQWETSA-N,2,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
139292146,"[(1S,4S,5R,6S,8R,9S,13S,16S)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate",682.8,C37H50N2O10,"InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30?,33?,34+,35-,36+,37-/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34C2C([C@@](C31)([C@]5(C[C@@H]([C@H]6CC4C5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C,XLTANAWLDBYGFU-OQXBGOKZSA-N,2,1,67,6,NA,11,NA,42,3,NA,4032,361,NA,662,NA,2528,181,NA,5,129
139292155,"(7S)-4a,5,7-Trihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl D-glucopyranoside",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7?,8-,9+,10-,11?,12?,13?,14+,15?/m1/s1",C[C@@]1(CC(C2(C1C(OC=C2)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-RKYOIMIWSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
139583728,"[(16E)-17-Ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",606.7,C33H50O10,"InChI=1S/C33H50O10/c1-9-24(10-2)15-25(34)14-19(4)13-18(3)11-12-26(35)21(6)28(37)16-27(36)20(5)23(8)42-30(39)17-29(38)31-22(7)32(40)43-33(31)41/h9,15,18-21,23,26-27,29,35-36,38H,1,10-14,16-17H2,2-8H3/b24-15-/t18?,19?,20?,21?,23?,26?,27?,29-/m1/s1",CC/C(=C\\C(=O)CC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)C[C@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C,VAIBGAONSFVVKI-LOIRJACGSA-N,4,4.7,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
139584190,Anhydroexfoliamycin,416.4,C22H24O8,"InChI=1S/C22H24O8/c1-3-4-14-16-10(5-9(2)29-14)6-11-13(24)7-12(18(25)17(11)20(16)27)22-21(28)19(26)15(8-23)30-22/h5-7,14-15,19,21-23,26-28H,3-4,8H2,1-2H3/t14-,15?,19-,21-,22-/m1/s1",CCC[C@@H]1C2=C(C3=C(C=C2C=C(O1)C)C(=O)C=C(C3=O)[C@@H]4[C@@H]([C@@H](C(O4)CO)O)O)O,SZBHSSGJBUMHOR-CGMMKJMPSA-N,3,1.5,3,1,NA,1,NA,4,NA,NA,273,91,NA,91,NA,365,NA,NA,4,9
139585710,"(6S)-2,4,4-Trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-3-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohex-2-en-1-one",889.1,C52H72O12,"InChI=1S/C52H72O12/c1-29(19-15-21-31(3)23-25-37-33(5)41(53)39(27-51(37,9)10)63-49-47(59)45(57)43(55)35(7)61-49)17-13-14-18-30(2)20-16-22-32(4)24-26-38-34(6)42(54)40(28-52(38,11)12)64-50-48(60)46(58)44(56)36(8)62-50/h13-26,35-36,39-40,43-50,55-60H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t35?,36?,39-,40-,43?,44?,45?,46?,47?,48?,49?,50?/m0/s1",CC1OC(C(C(C1O)O)O)O[C@@H]2C(=O)C(=C(C(C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C(=O)[C@H](CC3(C)C)OC4OC(C(C(C4O)O)O)C)C)\\C)\\C)/C)/C)C,BTGYPRJWGLDQRP-AJNWPCOOSA-N,3,8.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
139585763,Schembl21494508,346.4,C20H26O5,"InChI=1S/C20H26O5/c1-10-9-23-20(4)14(10)5-12-16(21)7-17-13(18(12)25-20)6-15-11(2)8-22-19(15,3)24-17/h7,10-11,14-15,21H,5-6,8-9H2,1-4H3/t10-,11-,14?,15?,19+,20+/m0/s1",C[C@H]1CO[C@]2(C1CC3=C(O2)C=C(C4=C3O[C@@]5(C(C4)[C@H](CO5)C)C)O)C,CCNANHBVUNZCKA-RMMANXQQSA-N,4,3.6,1,NA,1,4,NA,5,NA,NA,82,NA,82,328,NA,410,NA,NA,4,11
139586083,"N-[(6S,9S,11R,15S,18S,20R,21S,24S,25S)-21-(2-Aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide",1093.3,C52H88N10O15,"InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28?,29?,30-,33-,34+,35+,36-,37+,38-,40+,41?,42+,43+,44+,45+,46+/m1/s1",CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)C(NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O,JYIKNQVWKBUSNH-HDVLJZKUSA-N,10,0.3,1,1,NA,1,NA,NA,NA,NA,51,51,NA,51,NA,NA,NA,NA,3,3
139588957,"2-[[(17R,20S,23R,26R,29S)-20,26-Bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid",1328.8,C61H45Cl6N7O15,"InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47+,48-,49?/m1/s1",CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)C[C@H](C(=O)N[C@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O,JJGZGELTZPACID-FAMUUYHJSA-N,3,9.8,1,NA,1,1,NA,NA,NA,NA,85,NA,85,85,NA,NA,NA,NA,3,3
139592521,[6-(Benzyloxy)-1-benzofuran-3-yl]acetic acid,282.29,C17H14O4,"InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)",C1=CC=C(C=C1)COC2=CC3=C(C=C2)C(=CO3)CC(=O)O,VJEZHKLENQLLAZ-UHFFFAOYSA-N,2,3.3,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
139592550,Deepoxy-deoxynivalenol 50 microg/mL in Acetonitrile,280.32,C15H20O5,"InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15?/m1/s1",CC1=C[C@@H]2C([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO,ZACLXWTWERGCLX-LCFBPQQKSA-N,3,0,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
139592710,H-D-Phe-Cys(1)-DL-Tyr-D-Trp-DL-Arg-DL-Thr-DL-Pen(1)-Thr-NH2,1104.3,C51H69N13O11S2,"InChI=1S/C51H69N13O11S2/c1-26(65)39(42(53)68)62-49(75)41-51(3,4)77-76-25-38(61-43(69)33(52)21-28-11-6-5-7-12-28)47(73)59-36(22-29-16-18-31(67)19-17-29)45(71)60-37(23-30-24-57-34-14-9-8-13-32(30)34)46(72)58-35(15-10-20-56-50(54)55)44(70)63-40(27(2)66)48(74)64-41/h5-9,11-14,16-19,24,26-27,33,35-41,57,65-67H,10,15,20-23,25,52H2,1-4H3,(H2,53,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,75)(H,63,70)(H,64,74)(H4,54,55,56)/t26-,27-,33-,35?,36?,37-,38+,39+,40?,41?/m1/s1",C[C@H](C1C(=O)NC(C(SSC[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)N1)CCCN=C(N)N)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)N)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)O,OFMQLVRLOGHAJI-YSHNRFCISA-N,2,-0.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
139592711,"[(4E,6Z,8S,10E,12S,13R,14S,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29?/m1/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/C([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC,AYUNIORJHRXIBJ-QNKXENNZSA-N,5,2.6,6,NA,4,5,NA,9,1,NA,367,NA,244,306,NA,550,61,NA,5,25
139592919,Unk-DL-Gly(tBu)-Ala-NHEtNH2,415.5,C19H37N5O5,"InChI=1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/t12-,13?,15?/m0/s1",C[C@@H](C(=O)NCCN)NC(=O)C(C(C)(C)C)NC(=O)C(CC(C)C)CC(=O)NO,LMIQCBIEAHJAMZ-OPFPJEHXSA-N,3,-0.1,8,1,NA,NA,NA,2,NA,NA,595,74,NA,NA,NA,149,NA,NA,3,11
139593369,"(2R)-2-[2-[(5S,6S,7R,9R,11S,16S,18R,19R)-19-Amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid",721.8,C34H59NO15,"InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22-,23+,24+,25+,26-,27-,32+/m1/s1",CCCC[C@H](C)[C@@H]([C@@H](C[C@H](C)C[C@H](CCCC[C@@H](C[C@H]([C@@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@H](CC(=O)O)C(=O)O,UVBUBMSSQKOIBE-NMCUHSIUSA-N,11,-0.5,3,1,NA,1,NA,11,NA,NA,170,57,NA,57,NA,623,NA,NA,4,16
139593370,"[(1S,2S,3R,6R,7R,9R,10S,11S,12S,13R,14S)-2,6,9,11,13,14-Hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate",493.5,C25H35NO9,"InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m1/s1",C[C@@H]1CC[C@]2([C@]3(C[C@@]4([C@]5([C@]([C@@H]([C@]3([C@@]5([C@@]2([C@H]1O)O4)O)O)OC(=O)C6=CC=CN6)(C(C)C)O)C)O)C)O,JJSYXNQGLHBRRK-BOEHKCAMSA-N,6,-0.5,29,1,2,6,NA,30,1,NA,1522,52,105,315,NA,1575,52,NA,6,69
139593379,"[(1S,2R,3R,4R,5S,6S,7S,8R,9R,13R,16S,17S,18R)-8-Acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20?,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32+,33+,34-/m1/s1",CCN1C[C@]2([C@H]3[C@H]([C@H]4C1[C@]3([C@H](CC2O)OC)[C@@H]5C[C@@]6([C@@H]([C@@H]5[C@@]4([C@H]([C@@H]6OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC)COC,XFSBVAOIAHNAPC-AYUVKHDASA-N,6,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
139600350,"(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-2-[[(3S,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26?,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42?/m0/s1",CC(=CCCC(C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-HCJUZYDBSA-N,1,4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
139600351,20(R)-Ginsenoside Rg3,785,C42H72O13,"InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26?,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42+/m0/s1",CC(=CCC[C@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CCC4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O)C,RWXIFXNRCLMQCD-QFISXMCJSA-N,1,4,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
139600356,"(1S,3R,6R,8S,10R,12R,13R)-8-Tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione",406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18?,19?,20+/m0/s1",CC1=C2[C@H]([C@@H](C34[C@]25C(=O)O[C@@H]3C[C@H](C46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-SYIKJWCESA-N,3,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
140446890,Linoleoyl ethanolamine,323.5,C20H37NO2,"InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21/h6-7,9-10,20,23H,2-5,8,11-18,21H2,1H3/b7-6-,10-9-",CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)C(CN)O,UJBQBFSBLHXWLB-HZJYTTRNSA-N,2,5.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
140532886,N-Linoleyltyrosine,429.6,C27H43NO3,"InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(27(30)31)23-24-18-20-25(29)21-19-24/h6-7,9-10,18-21,26,28-29H,2-5,8,11-17,22-23H2,1H3,(H,30,31)/b7-6-,10-9-/t26-/m0/s1",CCCCC/C=C\\C/C=C\\CCCCCCCCN[C@@H](CC1=CC=C(C=C1)O)C(=O)O,MJLCRLZGFKAYMZ-GSNKAXSMSA-N,4,6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,1,1
140775144,Fluoropropyl carbomethoxy iodophenyl nortropane,431.3,C18H23FINO2,"InChI=1S/C18H23FINO2/c1-3-15(19)17(16(22)23-2)10-8-14-9-11-18(17,21-14)12-4-6-13(20)7-5-12/h4-7,14-15,21H,3,8-11H2,1-2H3",CCC(C1(CCC2CCC1(N2)C3=CC=C(C=C3)I)C(=O)OC)F,RJZDYGGXUBPYAD-UHFFFAOYSA-N,2,3.8,NA,NA,NA,2,NA,NA,1,NA,NA,NA,NA,191,NA,NA,96,NA,2,3
142751896,"4,7-Dihydroxy-3-methyl-2-(4-methylpentanoyl)benzo[c]chromen-6-one",340.4,C20H20O5,"InChI=1S/C20H20O5/c1-10(2)7-8-15(21)13-9-14-12-5-4-6-16(22)17(12)20(24)25-19(14)18(23)11(13)3/h4-6,9-10,22-23H,7-8H2,1-3H3",CC1=C(C=C2C3=C(C(=CC=C3)O)C(=O)OC2=C1O)C(=O)CCC(C)C,FIGLCXOLNUODKQ-UHFFFAOYSA-N,1,4.5,1,NA,NA,1,NA,NA,NA,NA,100,NA,NA,100,NA,NA,NA,NA,2,2
145453500,Seryl-threonine,206.2,C7H14N2O5,"InChI=1S/C7H14N2O5/c1-3(11)5(7(13)14)9-6(12)4(8)2-10/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/t3-,4-,5-/m0/s1",C[C@@H]([C@@H](C(=O)O)NC(=O)[C@H](CO)N)O,LDEBVRIURYMKQS-YUPRTTJUSA-N,2,-4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,1,1
145453918,Arg-Pro-Asp,386.4,C15H26N6O6,"InChI=1S/C15H26N6O6/c16-8(3-1-5-19-15(17)18)13(25)21-6-2-4-10(21)12(24)20-9(14(26)27)7-11(22)23/h8-10H,1-7,16H2,(H,20,24)(H,22,23)(H,26,27)(H4,17,18,19)/t8-,9-,10-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O,OVQJAKFLFTZDNC-GUBZILKMSA-N,3,-6.3,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
145454178,Asn-Leu-Val,344.41,C15H28N4O5,"InChI=1S/C15H28N4O5/c1-7(2)5-10(18-13(21)9(16)6-11(17)20)14(22)19-12(8(3)4)15(23)24/h7-10,12H,5-6,16H2,1-4H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)/t9-,10-,12-/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)N,NCFJQJRLQJEECD-NHCYSSNCSA-N,3,-4.4,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,1,1
145454271,Asn-Thr-Ser,320.3,C11H20N4O7,"InChI=1S/C11H20N4O7/c1-4(17)8(10(20)14-6(3-16)11(21)22)15-9(19)5(12)2-7(13)18/h4-6,8,16-17H,2-3,12H2,1H3,(H2,13,18)(H,14,20)(H,15,19)(H,21,22)/t4-,5+,6+,8+/m1/s1",C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)N)O,AMGQTNHANMRPOE-LKXGYXEUSA-N,3,-6.7,1,1,NA,NA,NA,NA,NA,NA,96,96,NA,NA,NA,NA,NA,NA,2,2
145454296,Asn-Tyr-Asp,410.4,C17H22N4O8,"InChI=1S/C17H22N4O8/c18-10(6-13(19)23)15(26)20-11(5-8-1-3-9(22)4-2-8)16(27)21-12(17(28)29)7-14(24)25/h1-4,10-12,22H,5-7,18H2,(H2,19,23)(H,20,26)(H,21,27)(H,24,25)(H,28,29)/t10-,11-,12-/m0/s1",C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)N)N)O,SKQTXVZTCGSRJS-SRVKXCTJSA-N,3,-4.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
145454336,Asp-Ala-Glu,333.29,C12H19N3O8,"InChI=1S/C12H19N3O8/c1-5(14-11(21)6(13)4-9(18)19)10(20)15-7(12(22)23)2-3-8(16)17/h5-7H,2-4,13H2,1H3,(H,14,21)(H,15,20)(H,16,17)(H,18,19)(H,22,23)/t5-,6-,7-/m0/s1",C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N,XEDQMTWEYFBOIK-ACZMJKKPSA-N,3,-4.9,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
145454449,Asp-His-His,407.38,C16H21N7O6,"InChI=1S/C16H21N7O6/c17-10(3-13(24)25)14(26)22-11(1-8-4-18-6-20-8)15(27)23-12(16(28)29)2-9-5-19-7-21-9/h4-7,10-12H,1-3,17H2,(H,18,20)(H,19,21)(H,22,26)(H,23,27)(H,24,25)(H,28,29)/t10-,11-,12-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)[C@H](CC(=O)O)N,WYOSXGYAKZQPGF-SRVKXCTJSA-N,3,-4.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
145454520,Asp-Phe-Asp,395.4,C17H21N3O8,"InChI=1S/C17H21N3O8/c18-10(7-13(21)22)15(25)19-11(6-9-4-2-1-3-5-9)16(26)20-12(17(27)28)8-14(23)24/h1-5,10-12H,6-8,18H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)(H,27,28)/t10-,11-,12-/m0/s1",C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N,WOPJVEMFXYHZEE-SRVKXCTJSA-N,3,-3.5,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,1,1
145454758,Cys-His-Glu,387.41,C14H21N5O6S,"InChI=1S/C14H21N5O6S/c15-8(5-26)12(22)19-10(3-7-4-16-6-17-7)13(23)18-9(14(24)25)1-2-11(20)21/h4,6,8-10,26H,1-3,5,15H2,(H,16,17)(H,18,23)(H,19,22)(H,20,21)(H,24,25)/t8-,9-,10-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CS)N,KPENUVBHAKRDQR-GUBZILKMSA-N,3,-4.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,1,1
145455498,Glu-Ser-Pro,331.32,C13H21N3O7,"InChI=1S/C13H21N3O7/c14-7(3-4-10(18)19)11(20)15-8(6-17)12(21)16-5-1-2-9(16)13(22)23/h7-9,17H,1-6,14H2,(H,15,20)(H,18,19)(H,22,23)/t7-,8-,9+/m0/s1",C1C[C@@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)N)C(=O)O,HMJULNMJWOZNFI-XHNCKOQMSA-N,3,-5.8,1,NA,NA,1,NA,1,NA,NA,100,NA,NA,100,NA,100,NA,NA,3,3
145455563,Glu-Val-Trp,432.5,C21H28N4O6,"InChI=1S/C21H28N4O6/c1-11(2)18(25-19(28)14(22)7-8-17(26)27)20(29)24-16(21(30)31)9-12-10-23-15-6-4-3-5-13(12)15/h3-6,10-11,14,16,18,23H,7-9,22H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)(H,30,31)/t14-,16-,18-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCC(=O)O)N,XIJOPMSILDNVNJ-ZVZYQTTQSA-N,3,-1.9,NA,NA,NA,2,NA,2,1,NA,NA,NA,NA,191,NA,191,96,NA,3,5
145455897,His-Lys-Asn,397.43,C16H27N7O5,"InChI=1S/C16H27N7O5/c17-4-2-1-3-11(15(26)23-12(16(27)28)6-13(19)24)22-14(25)10(18)5-9-7-20-8-21-9/h7-8,10-12H,1-6,17-18H2,(H2,19,24)(H,20,21)(H,22,25)(H,23,26)(H,27,28)/t10-,11-,12-/m0/s1",C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)O)N,FHGVHXCQMJWQPK-SRVKXCTJSA-N,3,-5.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
145456149,Ile-Gly-Leu,301.38,C14H27N3O4,"InChI=1S/C14H27N3O4/c1-5-9(4)12(15)13(19)16-7-11(18)17-10(14(20)21)6-8(2)3/h8-10,12H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)/t9-,10-,12-/m0/s1",CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)N,NYEYYMLUABXDMC-NHCYSSNCSA-N,3,-2.4,2,NA,NA,NA,NA,NA,NA,NA,186,NA,NA,NA,NA,NA,NA,NA,1,2
145456518,Leu-Ser-Pro,315.37,C14H25N3O5,"InChI=1S/C14H25N3O5/c1-8(2)6-9(15)12(19)16-10(7-18)13(20)17-5-3-4-11(17)14(21)22/h8-11,18H,3-7,15H2,1-2H3,(H,16,19)(H,21,22)/t9-,10-,11+/m0/s1",CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)O)N,SBANPBVRHYIMRR-GARJFASQSA-N,3,-4,1,NA,NA,1,NA,1,NA,NA,96,NA,NA,96,NA,96,NA,NA,3,3
145456721,Lys-Lys-Ser,361.44,C15H31N5O5,"InChI=1S/C15H31N5O5/c16-7-3-1-5-10(18)13(22)19-11(6-2-4-8-17)14(23)20-12(9-21)15(24)25/h10-12,21H,1-9,16-18H2,(H,19,22)(H,20,23)(H,24,25)/t10-,11-,12-/m0/s1",C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)N,YDDDRTIPNTWGIG-SRVKXCTJSA-N,3,-5.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
145456771,Lys-Ser-Pro,330.38,C14H26N4O5,"InChI=1S/C14H26N4O5/c15-6-2-1-4-9(16)12(20)17-10(8-19)13(21)18-7-3-5-11(18)14(22)23/h9-11,19H,1-8,15-16H2,(H,17,20)(H,22,23)/t9-,10-,11+/m0/s1",C1C[C@@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)N)C(=O)O,WZVSHTFTCYOFPL-GARJFASQSA-N,3,-5.5,6,NA,NA,2,NA,3,NA,NA,525,NA,NA,175,NA,263,NA,NA,3,11
145456886,Met-Asp-Val,363.43,C14H25N3O6S,"InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-13(21)9(6-10(18)19)16-12(20)8(15)4-5-24-3/h7-9,11H,4-6,15H2,1-3H3,(H,16,20)(H,17,21)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1",CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)N,FVKRQMQQFGBXHV-QXEWZRGKSA-N,3,-3.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
145457004,Met-Lys-Pro,374.5,C16H30N4O4S,"InChI=1S/C16H30N4O4S/c1-25-10-7-11(18)14(21)19-12(5-2-3-8-17)15(22)20-9-4-6-13(20)16(23)24/h11-13H,2-10,17-18H2,1H3,(H,19,21)(H,23,24)/t11-,12-,13+/m0/s1",CSCC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)O)N,IRVONVRHHJXWTK-RWMBFGLXSA-N,3,-3.8,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
145457474,Prolyl-glycyl-proline,269.3,C12H19N3O4,"InChI=1S/C12H19N3O4/c16-10(15-6-2-4-9(15)12(18)19)7-14-11(17)8-3-1-5-13-8/h8-9,13H,1-7H2,(H,14,17)(H,18,19)/t8-,9+/m0/s1",C1C[C@H](NC1)C(=O)NCC(=O)N2CCC[C@@H]2C(=O)O,BRPMXFSTKXXNHF-DTWKUNHWSA-N,3,-3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,74,NA,74,NA,NA,2,2
145457735,Ser-Glu-Asp,349.29,C12H19N3O9,"InChI=1S/C12H19N3O9/c13-5(4-16)10(21)14-6(1-2-8(17)18)11(22)15-7(12(23)24)3-9(19)20/h5-7,16H,1-4,13H2,(H,14,21)(H,15,22)(H,17,18)(H,19,20)(H,23,24)/t5-,6-,7-/m0/s1",C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CO)N,HJEBZBMOTCQYDN-ACZMJKKPSA-N,3,-5.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
145457785,Ser-Ile-Pro,315.37,C14H25N3O5,"InChI=1S/C14H25N3O5/c1-3-8(2)11(16-12(19)9(15)7-18)13(20)17-6-4-5-10(17)14(21)22/h8-11,18H,3-7,15H2,1-2H3,(H,16,19)(H,21,22)/t8-,9-,10+,11-/m0/s1",CC[C@H](C)[C@@H](C(=O)N1CCC[C@@H]1C(=O)O)NC(=O)[C@H](CO)N,MOINZPRHJGTCHZ-MMWGEVLESA-N,3,-3.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
145458470,Trp-Pro-Asp,416.4,C20H24N4O6,"InChI=1S/C20H24N4O6/c21-13(8-11-10-22-14-5-2-1-4-12(11)14)19(28)24-7-3-6-16(24)18(27)23-15(20(29)30)9-17(25)26/h1-2,4-5,10,13,15-16,22H,3,6-9,21H2,(H,23,27)(H,25,26)(H,29,30)/t13-,15-,16-/m0/s1",C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@@H](CC(=O)O)C(=O)O,GQNCRIFNDVFRNF-BPUTZDHNSA-N,3,-2.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
145459016,Val-Phe-Phe,411.5,C23H29N3O4,"InChI=1S/C23H29N3O4/c1-15(2)20(24)22(28)25-18(13-16-9-5-3-6-10-16)21(27)26-19(23(29)30)14-17-11-7-4-8-12-17/h3-12,15,18-20H,13-14,24H2,1-2H3,(H,25,28)(H,26,27)(H,29,30)/t18-,19-,20-/m0/s1",CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N,BCBFMJYTNKDALA-UFYCRDLUSA-N,3,-1.1,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,NA,NA,NA,1,1
145705666,"(1R,3R,Z)-5-((E)-2-((1R,7Ar)-7a-methyl-1-((R)-6-methylheptan-2-yl)dihydro-1H-inden-4(2H,5H,6H,7H,7aH)-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/t19?,23?,24?,25?,26?,27-/m1/s1",CC(C)CCCC(C)C1CCC2[C@@]1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,OFHCOWSQAMBJIW-LBIHCTTISA-N,6,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
145705672,"5-[2-[(7Ar)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/t20?,24?,25?,26?,27?,28?,30-/m1/s1",CC(CCCC(C)(C)O)C1CCC2[C@@]1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-YMAPZVFJSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
145705856,"5-[2-[(3Ar,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol",400.6,C27H44O2,"InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/t19?,23?,24?,25-,26?,27-/m1/s1",CC(C)CCCC(C)C1CC[C@H]2[C@@]1(CCCC2=CC=C3CC(CC(C3=C)O)O)C,OFHCOWSQAMBJIW-QRWUUZNISA-N,6,6.8,3,2,NA,NA,NA,1,1,NA,177,118,NA,NA,NA,59,59,NA,4,7
145705939,"(1R,35R)-33-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid",924.1,C47H73NO17,"InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38-,40?,41?,42?,43?,44?,46?,47-/m1/s1",CC1C=CC=CC=CC=CC=CC=CC=CC(C[C@@H]2C(C(C[C@](O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,APKFDSVGJQXUKY-JOFRGCNDSA-N,10,0,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,NA,1,1
145706026,"(6Ar,6bR,8aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20?,21?,22?,23?,24?,25?,27-,28+,29-,30-/m1/s1",CC1C2C3CCC4[C@]5(CCC(C(C5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C)C)C)(C)C)O)C,XWMMEBCFHUKHEX-SITXLVLJSA-N,3,9.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
145706029,"(8R,10R,14R)-17-[(2R)-2-Hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol",460.7,C30H52O3,"InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24?,25?,27-,28+,29+,30+/m0/s1",CC(=CCC[C@](C)(C1CC[C@@]2(C1C(CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O)C)C)O)C)O)C,PYXFVCFISTUSOO-ODWQXCPLSA-N,3,7.2,4,2,NA,NA,NA,5,NA,NA,261,130,NA,NA,NA,326,NA,NA,3,11
145706031,"(1S,4As,5S,7S,7aR)-1,4a,5,6,7,7a-Hexahydro-4a,5,7-trihydroxy-7-methylcyclopenta[c]pyran-1-yl beta-D-glucopyranoside",364.34,C15H24O10,"InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6?,7?,8?,9?,10?,11?,12?,13?,14-,15+/m0/s1",C[C@@]1(CC([C@]2(C1C(OC=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O,XUWSHXDEJOOIND-RARWZQNPSA-N,4,-3.3,3,NA,1,2,NA,4,NA,NA,229,NA,76,153,NA,305,NA,NA,4,10
145706185,"(1R,2R,13S,17R)-2,3,12,15,16-Pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione",410.4,C20H26O9,"InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8?,10?,11?,12?,13?,14?,15?,17-,18+,19+,20+/m0/s1",CC1=CC(=O)C([C@]2(C1CC3[C@]45C2C(C([C@]([C@@]4(C(C(=O)O3)O)O)(OC5)C)O)O)C)O,JBDMZGKDLMGOFR-FTSVMOQFSA-N,3,-2.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,78,NA,78,NA,NA,2,2
145706189,"9,10-Secoergosta-5,7,10(19),22-tetraene-3,25-diol, (3beta,5E,7E,22E)-(9CI)",412.6,C28H44O2,"InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/t20?,21?,24?,25?,26?,28-/m1/s1",CC(C=CC(C)C(C)(C)O)C1CCC2[C@@]1(CCCC2=CC=C3CC(CCC3=C)O)C,KJKIIUAXZGLUND-CDHMVDRZSA-N,5,6,1,NA,NA,NA,NA,NA,NA,NA,73,NA,NA,NA,NA,NA,NA,NA,1,1
145706739,"1-[4-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-phenyl]-3-phenyl-urea",430.5,C25H26N4O3,"InChI=1S/C25H26N4O3/c30-25(26-20-4-2-1-3-5-20)27-21-7-9-22(10-8-21)29-14-12-28(13-15-29)17-19-6-11-23-24(16-19)32-18-31-23/h1-11,16H,12-15,17-18H2,(H2,26,27,30)",C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)NC(=O)NC5=CC=CC=C5,IIZLDJVMPKTRTM-UHFFFAOYSA-N,1,3.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
145708069,"(1S,3R,6R,7R,8S,10R,11S,12R,13R)-8-Tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione",406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8+,10+,11-,12-,16-,18+,19+,20+/m0/s1",CC1=C2[C@H]([C@@H]([C@]34[C@]25C(=O)O[C@@H]3C[C@H]([C@]46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-QOAPPWBFSA-N,3,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
145709287,"(1S,13R)-5,13-Bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol",576.5,C30H24O12,"InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21?,26-,27?,29?,30+/m0/s1",C1C(C(OC2=C1C(=CC3=C2[C@H]4C([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O,NSEWTSAADLNHNH-HGVDIQKESA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
145709657,"[(1R,2S,5Z,9Z,12S)-1,5,9-Trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl] acetate",348.5,C22H36O3,"InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3/b17-8-,18-12-/t20-,21+,22+/m0/s1",C/C/1=C/CC/C(=C\\C[C@@]2(CC[C@@](O2)([C@H](CC1)OC(=O)C)C)C(C)C)/C,HVBACKJYWZTKCA-FZMWDMPZSA-N,3,4.7,1,NA,NA,NA,NA,2,NA,NA,85,NA,NA,NA,NA,169,NA,NA,2,3
145712264,"Leucomycin V, 9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12-,16-14-/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",C[C@@H]1C/C=C\\C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-PUAFBMFCSA-N,8,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
145712265,"[(1R,2R,4R)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,26Z,28Z,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12-,17-13-,34-18-,38-26-/t33-,35-,36-,37-,39-,40-,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](/C(=C\\C=C/C=C\\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C\\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,CBPNZQVSJQDFBE-GOFCWFHQSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
145714662,"N-(3alpha,6,7-Trihydroxy-5beta-cholan-24-oyl)-taurine",515.7,C26H45NO7S,"InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17-,18+,19+,20+,22+,23?,24?,25-,26-/m1/s1",C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,XSOLDPYUICCHJX-YMMVRPEVSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
145864344,N-Azido-acetyl-glucosamine,262.22,C8H14N4O6,"InChI=1S/C8H14N4O6/c1-3(14)8(17)7(10-12-11-9)6(16)5(15)4(2-13)18-8/h4-7,10,13,15-17H,2H2,1H3/t4-,5-,6+,7-,8?/m1/s1",CC(=O)C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NN=[N+]=[N-])O,TXZBZODXIKVHOK-KEWYIRBNSA-N,2,-0.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
145925535,Mesaconine 14-benzoate,589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16?,17-,18+,19-,20?,21+,22-,23-,24+,25-,26+,28+,29?,30+,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6C4CC([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-VBUZYTKISA-N,4,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
145925539,Dehydrorifampicin,820.9,C43H56N4O12,"InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21?,23?,24?,25?,29?,34-,35+,39+,43-/m0/s1",CC1/C=C/C=C(\\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/C(C([C@H](C([C@@H](C([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)/C=N/N5CCN(CC5)C)/C,IHHAOHNZEKYBLG-GFPJHABVSA-N,3,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,88,NA,88,NA,NA,2,2
145925700,"(3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-Tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30?/m1/s1",C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C,ONQRKEUAIJMULO-BXESYMPZSA-N,3,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
145927342,"(3R)-4-Cyclopropyl-1,3-dimethyl-6-[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroquinoxalin-2(1H)-one",387.5,C23H25N5O,"InChI=1S/C23H25N5O/c1-14-5-8-19(9-6-14)28-16(3)24-25-22(28)17-7-12-20-21(13-17)27(18-10-11-18)15(2)23(29)26(20)4/h5-9,12-13,15,18H,10-11H2,1-4H3/t15-/m1/s1",C[C@@H]1C(=O)N(C2=C(N1C3CC3)C=C(C=C2)C4=NN=C(N4C5=CC=C(C=C5)C)C)C,FHWAFMUGPZBZHB-OAHLLOKOSA-N,2,3.8,1,NA,NA,1,NA,NA,NA,NA,79,NA,NA,79,NA,NA,NA,NA,2,2
145948167,"[(2S,6S,12R,13R,18R)-16-[(2S,3R,4R,5R)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate",1313.5,C60H96O29S,"InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45(31(64)23-78-51)85-52-43(71)46(76-10)38(66)33(21-61)82-52/h13,25-26,28,30-54,61,63-71H,11-12,14-24H2,1-10H3,(H,73,74,75)/t26-,28+,30-,31-,32?,33-,34-,35+,36?,37+,38-,39+,40-,41+,42-,43-,44-,45+,46+,47-,48-,49?,50+,51+,52+,53+,54+,57-,58+,59+,60?/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC3CC[C@@]4([C@H]5CCC67C(C(C[C@]6(C5=CC[C@H]4C3(C)C)C)OC(=O)C)[C@](OC7=O)(C)CCCC(C)C)C)OS(=O)(=O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O,UHKUFLHMYURPLP-QIXLZSDRSA-N,0,-0.5,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
145964997,6-((4-Fluorophenyl) selanyl)-9h-purine,293.17,C11H7FN4Se,"InChI=1S/C11H7FN4Se/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H,13,14,15,16)",C1=CC(=CC=C1F)[Se]C2=NC=NC3=C2NC=N3,RHOSTBRUTGPBTG-UHFFFAOYSA-N,3,NULL,2,NA,NA,NA,NA,NA,NA,NA,191,NA,NA,NA,NA,NA,NA,NA,1,2
145982663,Chembl4249954,429.5,C24H27N7O,"InChI=1S/C24H27N7O/c1-15-12-30(13-16-6-7-20-21(10-16)26-9-8-25-20)14-19(15)22-28-23-18(24(32)29-22)11-27-31(23)17-4-2-3-5-17/h6-11,15,17,19H,2-5,12-14H2,1H3,(H,28,29,32)",CC1CN(CC1C2=NC3=C(C=NN3C4CCCC4)C(=O)N2)CC5=CC6=NC=CN=C6C=C5,SNCRCEGCQVMUBS-UHFFFAOYSA-N,6,1.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
145989809,Chembl4291418,273.24,C14H9F2N3O,"InChI=1S/C14H9F2N3O/c1-8-2-3-10(7-17-8)13-18-14(20-19-13)9-4-5-11(15)12(16)6-9/h2-7H,1H3",CC1=NC=C(C=C1)C2=NOC(=N2)C3=CC(=C(C=C3)F)F,HITVBBDLWZDVIV-UHFFFAOYSA-N,4,3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
145994360,Cyclohexyl,780.9,C39H52N6O9S,"InChI=1S/C39H52N6O9S/c1-24-34(41-31-20-27(52-3)16-17-29(31)40-24)53-28-21-32-33(46)43-39(36(48)44-55(50,51)38(2)18-19-38)22-25(39)12-8-5-4-6-11-15-30(35(47)45(32)23-28)42-37(49)54-26-13-9-7-10-14-26/h8,12,16-17,20,25-26,28,30,32H,4-7,9-11,13-15,18-19,21-23H2,1-3H3,(H,42,49)(H,43,46)(H,44,48)/b12-8-/t25-,28-,30+,32+,39-/m1/s1",CC1=C(N=C2C=C(C=CC2=N1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCCCC6)C(=O)NS(=O)(=O)C7(CC7)C,KEEDIVMPHGFNOV-RESPDZEUSA-N,3,4.9,9,1,NA,2,NA,3,NA,NA,576,64,NA,128,NA,192,NA,NA,4,15
145994362,"1-Methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate",766.9,C38H50N6O9S,"InChI=1S/C38H50N6O9S/c1-23-32(40-29-19-25(51-4)13-14-27(29)39-23)52-26-20-30-31(45)42-38(34(47)43-54(49,50)37(3)17-18-37)21-24(38)11-8-6-5-7-9-12-28(33(46)44(30)22-26)41-35(48)53-36(2)15-10-16-36/h8,11,13-14,19,24,26,28,30H,5-7,9-10,12,15-18,20-22H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b11-8-/t24-,26-,28+,30+,38-/m1/s1",CC1=C(N=C2C=C(C=CC2=N1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\\CCCCC[C@@H](C(=O)N4C3)NC(=O)OC6(CCC6)C)C(=O)NS(=O)(=O)C7(CC7)C,PDBMENIRROXLPP-AJUMDJHNSA-N,2,4.2,1,NA,NA,NA,NA,1,NA,NA,73,NA,NA,NA,NA,73,NA,NA,2,2
145996518,(5R)-3-(4-Carbamimidoylphenyl)-N-((S)-1-(naphthalen-1-yl)propyl)-2-oxooxazolidine-5-carboxamide,416.5,C24H24N4O3,"InChI=1S/C24H24N4O3/c1-2-20(19-9-5-7-15-6-3-4-8-18(15)19)27-23(29)21-14-28(24(30)31-21)17-12-10-16(11-13-17)22(25)26/h3-13,20-21H,2,14H2,1H3,(H3,25,26)(H,27,29)/t20-,21+/m0/s1",CC[C@@H](C1=CC=CC2=CC=CC=C21)NC(=O)[C@H]3CN(C(=O)O3)C4=CC=C(C=C4)C(=N)N,CZGQFMWYGXCTGQ-LEWJYISDSA-N,1,3.5,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
146014456,"(2R,3R,4S,5S,6S,8R,13S,16S,17R,18R)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18+,19+,20-,21?,22+,23-,24?/m1/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@H](C(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC,XRARAKHBJHWUHW-XPGJPNGISA-N,3,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
146014457,"(2R,3R,4S,5S,6S,8S,13S,16S,17R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18+,19-,20+,21?,22+,23+,24?/m1/s1",CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-FIIQKEKKSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
146014674,"(1R,2R,4R,8S,9R,10S,13R)-2,8,16-Trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one",350.4,C20H30O5,"InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15-,17?,19+,20+/m1/s1",CC1(CC[C@@H]([C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@@H](C3O)C(=C)C4=O)O)CO)O)C,WHSUEVLJUHPROF-NEYVTSBLSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
146014675,"[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate",682.6,C31H38O17,"InChI=1S/C31H38O17/c1-41-18-10-15(11-19(42-2)27(18)43-3)4-9-22(35)46-28-24(37)20(12-32)47-31(28,14-33)48-30-26(39)25(38)23(36)21(45-30)13-44-29(40)16-5-7-17(34)8-6-16/h4-11,20-21,23-26,28,30,32-34,36-39H,12-14H2,1-3H3/b9-4+/t20-,21-,23-,24-,25+,26-,28+,30+,31+/m1/s1",COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)CO)O,BBUQNXDJRVCZTI-AOVTWVLSSA-N,3,-0.5,2,1,NA,NA,NA,NA,NA,NA,169,85,NA,NA,NA,NA,NA,NA,2,3
146014792,"2-[2-[[2-[[(2R)-1-[[(4R,7S,10S,13R,16S)-10-(4-Aminobutyl)-16-benzyl-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid",1394.6,C63H87N13O19S2,"InChI=1S/C63H87N13O19S2/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t37-,38-,44+",C[C@H]([C@H]1C(=O)N[C@@H](CSSCC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O,CNLWNYCFDMAZCB-UTSLKGGTSA-N,4,-9.4,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
146014941,"(2Z,6E,10E)-13-[(2R)-6-Hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid",426.6,C27H38O4,"InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13-/t27-/m1/s1",CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\C(=O)O)O,QOFWRHWADNWKSU-HGPKLCRWSA-N,4,7.3,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,NA,1,1
146018879,"(5E,7R,8S,9S,11E,13Z,15S)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-2,4-Dihydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one",622.8,C35H58O9,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12-,20-13+,21-16+,29-17?/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",C[C@H]1C/C(=C/C=C\\[C@@H](C(OC(=O)C(=C/C(=C/[C@H]([C@H]1O)C)/C)OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C,XDHNQDDQEHDUTM-TXJWNDSFSA-N,5,6,33,3,3,30,NA,75,6,2,1774,161,161,1612,NA,4031,322,107,7,152
146018899,H-Glu-Asp-Cys(1)-Ile-Pro-Lys-Trp-Lys-Gly-Cys(2)-Val-Asn-Arg-His-Gly-Asp-Cys(3)-Cys(1)-Glu-Gly-Leu-Glu-Cys(2)-Trp-Lys-Arg-Arg-Arg-Ser-Phe-Glu-Val-Cys(3)-Val-Pro-Lys-Thr-Pro-Lys-Thr-OH,4689,C200H312N62O57S6,InChI=1S/C200H312N62O57S6/c1-13-102(10)157-194(316)261-74-36-54-142(261)189(311)239-116(46-23-28-66-203)167(289)244-128(78-106-84-221-112-42-19-17-40-109(106)112)176(298)230-114(44-21-26-64-201)161(283)223-89-147(269)229-135-91-320-321-93-137-183(305)245-129(79-107-85-222-113-43-20-18-41-110(107)113)177(299)234-115(45-22-27-65-202)164(286)231-119(49-31-69-217-197(208)209)165(287)232-120(50-32-70-218-198(210)211)166(288)233-122(52-34-72-220-200(214)215)169(291)248-134(90-263)181(303)243-127(77-105-38-15-14-1,CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CCC(=O)O)CC(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C(C)C)CC(=O)N)CCCNC(=N)N)CC5=CNC=N5)CC(=O)O)C(=O)N[C@@,LICLJUGDURFZIM-ACYSAVFESA-N,1,-26.6,2,NA,NA,4,NA,7,NA,NA,143,NA,NA,285,NA,499,NA,NA,3,13
146025953,"[(2R,3S,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34-,35-,36-,37+,41-,52?,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-HYYBYBRCSA-N,0,-3.9,3,2,1,2,NA,2,NA,NA,202,135,67,135,NA,135,NA,NA,5,10
146026188,"[(2S,4S,5R,6S,13R,16S,18R)-16-[(2S,3R,4R,5R)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,5S,6S)-3,5-Dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate",1313.5,C60H96O29S,"InChI=1S/C60H96O29S/c1-25(2)12-11-17-59(9)49-32(81-27(4)62)20-58(8)29-13-14-35-56(5,6)36(16-18-57(35,7)28(29)15-19-60(49,58)55(72)88-59)83-53-47(39(67)34(24-79-53)89-90(73,74)75)87-54-48(86-50-40(68)37(65)30(63)22-77-50)41(69)44(26(3)80-54)84-51-42(70)45(31(64)23-78-51)85-52-43(71)46(76-10)38(66)33(21-61)82-52/h13,25-26,28,30-54,61,63-71H,11-12,14-24H2,1-10H3,(H,73,74,75)/t26-,28?,30-,31-,32-,33-,34+,35-,36-,37+,38-,39-,40-,41+,42-,43-,44-,45+,46?,47+,48-,49+,50+,51+,52+,53-,54+,57+,58-,59-,60?/m0/s1",C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC=C5C4CCC67[C@]5(C[C@@H]([C@@H]6[C@](OC7=O)(C)CCCC(C)C)OC(=O)C)C)C)OS(=O)(=O)O)O)O[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O[C@@H]1[C@H](C([C@H]([C@@H](O1)CO)O)OC)O)O,UHKUFLHMYURPLP-ZEGSAWJESA-N,0,-0.5,1,NA,NA,1,NA,1,NA,NA,77,NA,NA,77,NA,77,NA,NA,3,3
146036893,"(2S,4Ar,6aS,6aS,6bR,8aS,10R,12aR,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid",570.8,C34H50O7,"InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31-,32+,33+,34+/m0/s1",C[C@@]12CC[C@](C[C@H]1C3=CC(=O)[C@H]4[C@@]5(CC[C@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)(C)C(=O)O,OBZHEBDUNPOCJG-KNJYOZPASA-N,6,6.4,5,NA,1,7,NA,14,1,NA,284,NA,57,397,NA,794,57,NA,5,28
146156144,"(1S)-33-(4-Amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47-/m1/s1",CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O,VQOXZBDYSJBXMA-VSBJOVSVSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
146156310,"(2R,13S)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/t26?,30?,34?,35-,36-/m0/s1",C1CCN2CCC3C(=C[C@@](CCC=CC1)(C4[C@]3(C2)CC5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-AWTNBHCRSA-N,3,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
146156313,"4-[(10R,13R)-3,6-Dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid",392.6,C24H40O4,"InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,18?,19?,20?,21?,23-,24-/m1/s1",CC(CCC(=O)O)C1CCC2[C@@]1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C,DGABKXLVXPYZII-JFSJFAPISA-N,4,4.9,2,NA,NA,1,NA,1,NA,NA,137,NA,NA,68,NA,68,NA,NA,3,4
146156358,"[(1R,2R,8S,12R)-7-(Furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate",514.6,C28H34O9,"InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16?,17?,19?,21?,22?,25-,26+,27-,28+/m0/s1",CC(=O)OC1CC(=O)OC(C2[C@]1(C3CC[C@]4(C(OC(=O)C5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=COC=C6)C)C)(C)C,KPDOJFFZKAUIOE-XPTVUHFHSA-N,3,2.6,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,NA,NA,NA,NA,NA,1,1
146156374,"(1R,7S,17R)-8-Tert-butyl-6,9,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6?,7?,8?,9?,10?,11?,15?,17?,18-,19+,20+/m0/s1",CC1C(=O)OC2[C@]1([C@@]34C(=O)OC5C3(C2)[C@@]6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O,LMEHVEUFNRJAAV-KERKRQROSA-N,4,-0.4,2,1,NA,NA,NA,NA,NA,NA,171,85,NA,NA,NA,NA,NA,NA,2,3
146156416,"[12-[(6R)-3,9-Dimethyl-8-(3-methyl-4-oxopentyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] 3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate",767,C41H66O13,"InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22?,23?,24?,25?,26?,29?,31?,32?,33?,36?,37?,38?,41-/m1/s1",CC1CC[C@@]2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C3=C(C(=O)OC3=O)C)O)OC)O)O)C)OC1CCC(C)C(=O)C,RFCWHQNNCOJYTR-SPKQJDIISA-N,5,4.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
146156428,"2-[2-[2-[6-[(6R,9S,13S)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54-,55+,56-/m1/s1",CC1CC[C@@]2(C(C3C(O2)C(C4[C@@]3(CCC5C4CCC6[C@@]5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-HYSNUDHSSA-N,7,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
146156430,"(8R,10S,14R)-3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one",769,C41H68O13,"InChI=1S/C41H68O13/c1-21(2)9-8-14-40(7,50)29-22-10-11-27-38(5,39(22,6)17-23(29)44)15-12-26-37(3,4)28(13-16-41(26,27)20-43)53-36-33(49)31(47)34(25(18-42)52-36)54-35-32(48)30(46)24(45)19-51-35/h9,22,24-36,42-43,45-50H,8,10-20H2,1-7H3/t22?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,38-,39-,40+,41-/m1/s1",CC(=CCC[C@@](C)(C1C2CCC3[C@]([C@@]2(CC1=O)C)(CCC4[C@@]3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C,LKCTWIIDXXXXAR-KFQHJBDBSA-N,3,2.8,7,1,NA,NA,NA,3,NA,NA,523,75,NA,NA,NA,224,NA,NA,3,11
146156434,Cycloartenol ferulate,602.9,C40H58O4,"InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10,12-14,17,24,27,29,32-34,41H,9,11,15-16,18-23,25H2,1-8H3/t27?,29?,32?,33?,34?,37-,38+,39-,40?/m1/s1",CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CCC34C2CCC5[C@]3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C,FODTZLFLDFKIQH-OINQMCCZSA-N,7,12.1,4,1,NA,2,NA,10,1,NA,271,68,NA,135,NA,677,68,NA,5,18
146156505,Anwngfgwrf,1295.4,C63H78N18O13,"InChI=1S/C63H78N18O13/c1-34(74-35(2)82)56(88)79-50(29-52(65)84)62(94)80-48(27-39-31-71-43-21-12-10-19-41(39)43)61(93)81-49(28-51(64)83)58(90)73-32-53(85)75-46(25-37-16-7-4-8-17-37)57(89)72-33-54(86)76-47(26-38-30-70-42-20-11-9-18-40(38)42)60(92)77-44(22-13-23-69-63(67)68)59(91)78-45(55(66)87)24-36-14-5-3-6-15-36/h3-12,14-21,30-31,34,44-50,70-71H,13,22-29,32-33H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,87)(H,72,89)(H,73,90)(H,74,82)(H,75,85)(H,76,86)(H,77,92)(H,78,91)(H,79,88)(H,80,94)(H,81,93)(H4,67,68,69)",CC(C(=O)NC(CC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC(=O)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NCC(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N)NC(=O)C,IUPKBWSKNCAQJQ-UHFFFAOYSA-N,0,-1.4,1,NA,NA,NA,NA,NA,NA,NA,93,NA,NA,NA,NA,NA,NA,NA,1,1
146156832,Isotaraxerol,426.7,C30H50O,"InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20?,22?,23?,24?,27-,28-,29-,30+/m0/s1",C[C@]12CCC(CC1[C@@]3(CCC4[C@]5(CCC(C(C5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C,GGGUGZHBAOMSFJ-QYQADISHSA-N,3,9.3,1,NA,NA,NA,NA,1,NA,NA,74,NA,NA,NA,NA,74,NA,NA,2,2
146156881,"(3As,5aR,5bR,8R,11aR)-9-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid",751,C41H66O12,"InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(30(45)24(43)18-50-35)53-34-32(47)31(46)29(44)21(3)51-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38-,39+,40+,41-/m0/s1",CC1C(C(C(C(O1)OC2C(C(COC2OC3CC[C@@]4(C5CCC6C7C(CC[C@@]7(CC[C@]6([C@@]5(CCC4[C@]3(C)CO)C)C)C(=O)O)C(=C)C)C)O)O)O)O)O,ISNDTNDJSXYNKT-KZOHQCKNSA-N,3,4.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
146156889,"4-[[2-[[(2R)-3-(1H-Indol-3-yl)-2-methyl-2-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid",616.7,C35H44N4O6,"InChI=1S/C35H44N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,20,24,27-28,36H,14-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t24?,27?,28?,34-,35-/m1/s1",C[C@]12CCC(C1(C)C)CC2OC(=O)N[C@](C)(CC3=CNC4=CC=CC=C43)C(=O)NCC(C5=CC=CC=C5)NC(=O)CCC(=O)O,NNTPEWZUKRSTMM-AGYKWCBDSA-N,4,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,1,1
146156897,"(2S,5R,12S)-7-Amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol",301.25,C11H15N3O7,"InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3?,4?,5?,6?,7?,9-,10+,11-/m0/s1",C([C@@]1(C2C3C4N=C(N[C@@]35C(C1O[C@](C5O4)(O2)O)O)N)O)O,STNXQECXKDMLJK-GZEMKPCDSA-N,3,-4.9,1,NA,1,NA,NA,1,NA,NA,90,NA,90,NA,NA,90,NA,NA,3,3
146157009,"(10R,15S)-15-Ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene",306.4,C20H22N2O,"InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12?,14?,16?,17?,19-,20+/m0/s1",CN1C[C@]2(C3CC4C5=NC6=CC=CC=C6[C@]52CC1C3CO4)C=C,VTLYEMHGPMGUOT-GZENHKFLSA-N,3,2.5,NA,NA,NA,1,NA,NA,NA,1,NA,NA,NA,76,NA,NA,NA,76,2,2
146157023,Prototimosaponin A III,921.1,C45H76O19,"InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43-,44-,45?/m0/s1",CC1C2C(CC3[C@@]2(CCC4C3CCC5[C@@]4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O,SORUXVRKWOHYEO-LSYMTPQOSA-N,1,0.7,2,6,NA,NA,NA,NA,NA,NA,153,459,NA,NA,NA,NA,NA,NA,2,8
146157034,"(1R)-12-[1-(4-Chloro-3-methoxycyclohexyl)prop-1-en-2-yl]-17-ethyl-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone",810.4,C43H68ClNO11,"InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/t25?,27?,28?,29?,30?,31?,32?,33?,35?,36?,37?,38?,39?,43-/m1/s1",CCC1C=C(CC(CC(C2C(CC([C@@](O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)Cl)C)O)C)OC)OC)C)C,KASDHRXLYQOAKZ-CUMYOKFYSA-N,7,3.8,2,NA,NA,NA,NA,NA,NA,NA,115,NA,NA,NA,NA,NA,NA,NA,1,2
146157082,Rifaldazinequinone,820.9,C43H56N4O12,"InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/t21?,23?,24?,25?,29?,34?,35?,39?,43-/m0/s1",CC1C=CC=C(C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)C=NN5CCN(CC5)C)C,IHHAOHNZEKYBLG-ZWIXKHJGSA-N,3,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
146157093,"(5R)-2-[4,6-Diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol",477.6,C21H43N5O7,"InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21-/m0/s1",CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C([C@@](CO3)(C)O)NC)O)N)N)N)NC,CEAZRRDELHUEMR-NWNXOGAHSA-N,11,-4.1,5,3,NA,2,NA,13,1,NA,188,113,NA,75,NA,490,38,NA,5,24
146157098,Antibiotic 205t3; NSC 70845; U 15167,787.8,C39H49NO16,"InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19?,24?,25?,29?,31?,32?,33?,35?,36?,37-,38+,39+/m0/s1",CC1C([C@@](C(C(O1)OC2C[C@](C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)OC7C(C(C([C@@]6(O7)C)O)N(C)C)O)O)C(=O)OC)(C)O)OC)(C)OC)OC,KGTDRFCXGRULNK-KSZNRVSSSA-N,5,1.1,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,1,1
146157161,"Dimethyl (14S,25S)-14,25-diethyl-24,33-dihydroxy-31,32-dimethoxy-12,22-dioxa-1,9,18,29-tetrazadodecacyclo[23.13.1.16,9.02,23.03,21.05,19.06,17.011,13.028,36.030,35.036,39.014,40]tetraconta-3,5(19),16,20,27,30,32,34-octaene-16,27-dicarboxylate",794.9,C44H50N4O10,"InChI=1S/C44H50N4O10/c1-7-41-16-20(37(51)55-5)34-44(23-14-25(49)30(53-3)31(54-4)28(23)46-34)10-12-48(40(41)44)29-19-13-22-24(15-26(19)57-32(29)35(41)50)45-33-21(38(52)56-6)17-42(8-2)36-27(58-36)18-47-11-9-43(22,33)39(42)47/h13-15,27,29,32,35-36,39-40,45-46,49-50H,7-12,16-18H2,1-6H3/t27?,29?,32?,35?,36?,39?,40?,41-,42-,43?,44?/m1/s1",CC[C@]12CC(=C3C4(C1N(CC4)C5C(C2O)OC6=CC7=C(C=C56)C89CCN1C8[C@](CC(=C9N7)C(=O)OC)(C2C(C1)O2)CC)C1=CC(=C(C(=C1N3)OC)OC)O)C(=O)OC,QZRIMAMDGWAHPQ-ADSDEVAISA-N,3,3.7,1,NA,2,2,NA,2,NA,NA,78,NA,155,155,NA,155,NA,NA,4,7
146157360,BN-52022;Ginkgolide-C,440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5?,6?,7?,8?,9?,10?,11?,15?,17-,18+,19+,20+/m0/s1",CC1C(=O)OC2[C@]1([C@@]34C(=O)OC5[C@]3(C2O)[C@@]6(C(C5O)C(C)(C)C)C(C(=O)OC6O4)O)O,AMOGMTLMADGEOQ-GMHCOCMRSA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
146157361,"(1R,7S,11R,17R)-8-Tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",424.4,C20H24O10,"InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6?,7?,8?,9?,10?,11?,15?,17-,18-,19+,20+/m0/s1",CC1C(=O)OC2[C@]1([C@@]34C(=O)OC5[C@]3(C2O)[C@@]6(C(C5)C(C)(C)C)C(C(=O)OC6O4)O)O,SQOJOAFXDQDRGF-IRZXQTRHSA-N,5,-0.4,17,8,NA,10,NA,14,1,1,1068,503,NA,628,NA,879,63,63,6,51
146157377,beta-Clastolactacystin; beta-Lactacystin; Omuralide,213.23,C10H15NO4,"InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5?,6?,7?,10-/m0/s1",CC1C2[C@@](C(=O)O2)(NC1=O)C(C(C)C)O,FWPWHHUJACGNMZ-BSZUBZAZSA-N,5,0.7,2,NA,NA,2,NA,1,1,NA,158,NA,NA,158,NA,79,79,NA,4,6
146157404,"(13S,17R)-11-(4-Acetylphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one",442.6,C30H34O3,"InChI=1S/C30H34O3/c1-18-13-15-33-30(18)14-12-27-25-10-8-22-16-23(32)9-11-24(22)28(25)26(17-29(27,30)3)21-6-4-20(5-7-21)19(2)31/h4-7,16,25-27H,1,8-15,17H2,2-3H3/t25?,26?,27?,29-,30+/m0/s1",CC(=O)C1=CC=C(C=C1)C2C[C@]3(C(CC[C@@]34C(=C)CCO4)C5C2=C6CCC(=O)C=C6CC5)C,YNWTZVKFWBTFFE-POEANNJPSA-N,4,3.5,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,NA,NA,NA,NA,NA,1,1
146157524,"Avermectin A1a, 25-cyclohexyl-4'-O-de(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-5-demethoxy-25-de(1-methylpropyl)-22,23-dihydro-5-(hydroxyimino)-",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/t24?,26?,28?,31?,32?,33?,34?,35?,37?,38?,39?,40?,42-,43-/m1/s1",CC1CC[C@]2(CC3CC(O2)CC=C(C(C(C=CC=C4COC5[C@@]4(C(C=C(C5=NO)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)O)OC)C)OC1C7CCCCC7,AFJYYKSVHJGXSN-KHLCAKHKSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
146157550,"[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,9R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20?,21?,22?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44-,45-,46+,47+,48-/m0/s1",CC1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC(C([C@@]5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-UKASDBIYSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
146157565,"(4R,6Ar,6bS,8aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid",470.7,C30H46O4,"InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17?,18?,21?,22?,23?,24?,26-,27+,28-,29-,30-/m1/s1",CC1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CCC([C@]5(C)C(=O)O)O)C)C)C2C1C)C)C,YIMHGPSYDOGBPI-HJPQVRJISA-N,3,7.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
146157603,"2-Methyl-6-[(10S,13R,14R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid",468.7,C30H44O4,"InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/t18?,20?,23?,28-,29-,30+/m1/s1",CC(CCC=C(C)C(=O)O)C1CC[C@@]2([C@@]1(CCC3=C2C(=O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C,ZTKZZRIVAYGFSF-CIKGWGCPSA-N,3,6.4,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,NA,NA,NA,NA,NA,1,1
146157613,alpha-Tomatine;Lycopersicin;Tomatin,1034.2,C50H83NO21,"InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/t20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48-,49-,50?/m0/s1",CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1,REJLGAUYTKNVJM-DYIDSDPJSA-N,9,-0.7,NA,NA,NA,NA,NA,3,NA,NA,NA,NA,NA,NA,NA,221,NA,NA,1,3
146157632,"(24e)-Stigmasta-5,24(28)-dien-3alpha-ol",412.7,C29H48O,"InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/t20?,23?,24?,25?,26?,27?,28-,29+/m0/s1",CC=C(CCC(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)C(C)C,OSELKOCHBMDKEJ-GGOZWAHDSA-N,3,8.9,5,NA,NA,2,NA,5,NA,NA,365,NA,NA,146,NA,365,NA,NA,3,12
146157671,"(10R,13S)-17-(3-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol",402.7,C27H46O2,"InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18?,20?,21?,22?,23?,24?,25?,26-,27+/m0/s1",CC(C)CCC(C(C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)O,RZPAXNJLEKLXNO-ZUNFEJMISA-N,3,7,1,NA,NA,1,1,NA,NA,NA,73,NA,NA,73,73,NA,NA,NA,3,3
146157727,"[(7R)-4-(Acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate",422.5,C22H30O8,"InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17?,20?,21?,22-/m1/s1",CC(C)CC(=O)OC1C=C2C([C@@]13CO3)C(OC=C2COC(=O)C)OC(=O)CC(C)C,BDIAUFOIMFAIPU-ZHOFPQEESA-N,1,1.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,1,1
146157736,"2-[4-[4-[(4S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-6-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one",1085.1,C52H76O24,"InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19?,20?,21?,22?,23?,24?,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,41?,42?,43?,44?,45?,49?,50?,51?,52-/m0/s1",CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8C[C@](C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O,CFCUWKMKBJTWLW-YAJTXQEVSA-N,10,0.6,3,NA,4,6,NA,9,NA,NA,193,NA,257,385,NA,578,NA,NA,4,22
146157741,"(4As,6aS,6bR,9R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid",504.7,C30H48O6,"InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16?,17?,19?,20?,21?,22?,23?,24?,26-,27+,28-,29-,30+/m1/s1",CC1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CC(C5[C@@]4(CC(C([C@@]5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O,PRAUVHZJPXOEIF-ULTQRKMYSA-N,3,4.4,2,1,NA,1,NA,4,NA,NA,152,76,NA,76,NA,304,NA,NA,4,8
146157898,"(13S,17S)-11-[4-(Hydroxyiminomethyl)phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one",449.6,C28H35NO4,"InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/t23?,24?,25?,27-,28+/m0/s1",C[C@]12CC(C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(COC)OC)C5=CC=C(C=C5)C=NO,GJMNAFGEUJBOCE-IJARSYABSA-N,4,3.2,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,NA,NA,NA,NA,NA,1,1
146157930,"(4R,6Ar,6bR,8aS,14bR)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid",680.8,C36H56O12,"InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,32-,33-,34-,35+,36+/m1/s1",C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)CO)(CC(C([C@]3(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)C,DBJLNNAUDGIUAE-MNHOFUEWSA-N,3,2.2,10,3,NA,2,NA,5,NA,NA,783,235,NA,157,NA,391,NA,NA,4,20
146157947,"(1S,8S,13R)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23+,24-/m1/s1",CCN1C[C@]2(CCC([C@@]34C2CC(C31)[C@]5(CC(C6CC4C5C6O)OC)O)OC)COC,BDCURAWBZJMFIK-XQKQDRIVSA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
146158002,"(2R)-2-Hydroxy-3-[(6R)-11-hydroxy-2-[4-[(6R)-4-hydroxy-2-[1-hydroxy-3-[(6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid",805,C44H68O13,"InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/t26?,27?,28?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,41-,42+,43-,44-/m1/s1",CC1CC[C@]2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CC[C@]5(O4)CCC(O5)C=CC(C)C6CC(=C[C@@]7(O6)C(CCC(O7)C[C@](C)(C(=O)O)O)O)C)O)O,QNDVLZJODHBUFM-GENFQYJNSA-N,9,3.4,254,25,5,19,NA,129,5,NA,12627,1243,249,945,NA,6413,249,NA,6,437
146158032,CID 146158032,252.7,C6H8ClN5O2S,"InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/i1D3",[2H]C([2H])([2H])NC(=N[N+](=O)[O-])NCC1=CN=C(S1)Cl,PGOOBECODWQEAB-FIBGUPNXSA-N,10,1.3,1,NA,NA,NA,NA,2,NA,NA,65,NA,NA,NA,NA,130,NA,NA,2,3
146158060,"(1R,2R,5S,14R)-16-Hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid",486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17?,18?,19?,20?,21?,22?,23?,27-,28-,29+,30+/m1/s1",CC(=C)C1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C(C(C5(C)C)O)C(=O)O)C)C)C(=O)O,WLCHQSHZHFLMJH-DYICFWHQSA-N,3,7.6,1,1,NA,NA,NA,NA,NA,NA,87,87,NA,NA,NA,NA,NA,NA,2,2
146158151,"Cholest-4-en-3-one, oxime, (3E)-",399.7,C27H45NO,"InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/t19?,22?,23?,24?,25?,26-,27+/m0/s1",CC(C)CCCC(C)C1CCC2[C@@]1(CCC3C2CCC4=CC(=NO)CC[C@]34C)C,QNTASHOAVRSLMD-RNMWJFICSA-N,5,8.8,2,NA,4,3,NA,13,NA,NA,155,NA,310,232,NA,1007,NA,NA,4,22
146158182,Zygosporin A;NSC 209835,507.6,C30H37NO6,"InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/t17?,18?,22?,23?,24?,25?,26?,29-,30-/m1/s1",CC1CC=CC2C(C(=C)C(C3[C@@]2(C(C=C[C@@](C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O,SDZRWUKZFQQKKV-BPYILLIUSA-N,10,2.7,12,1,NA,1,NA,8,NA,NA,623,52,NA,52,NA,415,NA,NA,4,22
146158250,"[(1S,2R,12R)-11-Acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",366.4,C19H26O7,"InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14?,15?,16?,17-,18-,19-/m1/s1",CC1=CC2[C@](CC1)([C@]3(C(C(C([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,AUGQEEXBDZWUJY-AZZARWJDSA-N,8,0.2,1,NA,NA,1,NA,1,NA,NA,68,NA,NA,68,NA,68,NA,NA,3,3
146158328,"2-[[(2S)-5-Hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol",362.33,C15H22O10,"InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5?,6?,7?,8?,9?,10?,11?,12?,13?,14?,15-/m1/s1",C1=COC(C2C1C(C3[C@@]2(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O,LHDWRKICQLTVDL-XLIOHLKBSA-N,4,-3.2,19,4,NA,11,NA,24,1,NA,1222,257,NA,707,NA,1543,64,NA,5,59
146158342,"Methyl (7S)-7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate",404.4,C17H24O11,"InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7?,9?,10?,11?,12?,13?,15?,16?,17-/m1/s1",COC(=O)C1=COC(C2C1C=C[C@]2(CO)O)OC3C(C(C(C(O3)CO)O)O)O,XJMPAUZQVRGFRE-OTQHTHKMSA-N,3,-2.8,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
146158353,"(4S,6Ar,8aS,14bR)-13-(chloromethyl)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid",537.1,C30H45ClO6,"InChI=1S/C30H45ClO6/c1-26(2)10-11-30(25(36)37)9-6-17-22(18(30)13-26)16(15-31)12-21-27(17,3)8-7-20-28(21,4)14-19(32)23(33)29(20,5)24(34)35/h16,18-21,23,32-33H,6-15H2,1-5H3,(H,34,35)(H,36,37)/t16?,18?,19?,20?,21?,23?,27-,28-,29-,30+/m0/s1",C[C@@]12CCC3[C@@](C1CC(C4=C2CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)CCl)(CC(C([C@@]3(C)C(=O)O)O)O)C,CWHJIJJSDGEHNS-ARLCRJCOSA-N,4,5.1,2,NA,1,1,NA,5,NA,NA,166,NA,83,83,NA,416,NA,NA,4,9
146158371,"[(7R)-4-(Acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate",480.5,C24H32O10,"InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18?,21?,22?,24-/m1/s1",CC(C)CC(=O)OC1C2C(=CC([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C,FWKBQAVMKVZEOT-OSRKUIHLSA-N,3,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,1,1
146158381,"Cadin-4(14)-ene-6,10-diol (8CI); (1R,4S,4aR,8aS)-Octahydro-1-methyl-6-methylene-4-(1-methylethyl)-1,4a(2H)-naphthalenediol",238.37,C15H26O2,"InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12?,13?,14-,15-/m1/s1",CC(C)C1CC[C@@](C2[C@]1(CC(=C)CC2)O)(C)O,AHNGXHRYFGQWSL-NEXFUWMNSA-N,2,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
146158452,"(1S,4Ar)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",302.5,C20H30O2,"InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/t16?,17?,19-,20+/m1/s1",CC(=CCC1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C)C=C,YGBZFOQXPOGACY-TZJYRCSTSA-N,3,5.7,1,NA,NA,NA,NA,1,NA,NA,88,NA,NA,NA,NA,88,NA,NA,2,2
146158497,NSC-250682; Isodonol,364.4,C20H28O6,"InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11?,12?,13?,15?,16?,18-,19+,20-/m1/s1",CC1(CCC([C@]23C1C([C@]([C@]45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)O)C,SDHTXBWLVGWJFT-SGMVEWGTSA-N,4,0.1,5,3,NA,1,NA,2,NA,NA,306,184,NA,61,NA,123,NA,NA,4,11
146158502,1beta-Hydroxy-lupeol,442.7,C30H50O2,"InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19?,20?,21?,22?,23?,24?,25?,27-,28-,29-,30+/m1/s1",CC(=C)C1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C(CC(C5(C)C)O)O)C)C)C,SWEUJTWPRYKNNX-QFBBNHBNSA-N,1,8.9,1,NA,NA,NA,NA,2,1,NA,89,NA,NA,NA,NA,177,89,NA,3,4
146158512,"(1R)-3,7,11,11,14-Pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione",312.4,C20H24O3,"InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/t12?,20-/m1/s1",CC1C[C@@]23C(=C1)C=C(C(=O)C=CC(CC(=C(C2=O)C)O3)(C)C)C,MJNNONLDVCCGCA-VLFLDKFOSA-N,3,3.7,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
146158517,"(3R)-3-Hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one",482.4,C25H22O10,"InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3/t11?,13?,18?,20?,22?,23?,25-/m1/s1",COC1=C(C=CC(=C1)C2C3CO[C@@]4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O,CYGIJEJDYJOUAN-AKRZRKSXSA-N,4,0.8,2,NA,NA,1,NA,NA,NA,NA,148,NA,NA,74,NA,NA,NA,NA,2,3
146158534,(-)-Ingenol,348.4,C20H28O5,"InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10?,12?,13?,14?,15?,16?,19?,20-/m1/s1",CC1CC2C(C2(C)C)C3C=C(C([C@]4(C1(C3=O)C=C(C4O)C)O)O)CO,VEBVPUXQAPLADL-RCKYNSEXSA-N,4,0.2,1,NA,NA,NA,NA,NA,NA,NA,69,NA,NA,NA,NA,NA,NA,NA,1,1
146158548,"(3S)-3-Hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one",248.32,C15H20O3,"InChI=1S/C15H20O3/c1-9(2)5-6-13-15(4,17)14-11(16)7-10(3)8-12(14)18-13/h5-7,12,14,17H,8H2,1-4H3/t12?,14?,15-/m1/s1",CC1=CC(=O)C2C(C1)OC(=CC=C(C)C)[C@@]2(C)O,GNWNPLBSEQDDQV-PESDSKBTSA-N,3,1.8,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
146158637,"Methyl (1S)-17-ethyl-6-(15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23?,24?,28?,31?,35?,37?,40?,43-/m1/s1",CCC1CC2C[C@@]3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC,VCMIRXRRQJNZJT-QJQIHURZSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
146158660,"(1R,9S)-5,5,9-Trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane",272.5,C20H32,"InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15?,16?,17?,19-,20-/m0/s1",C[C@]12CCCC(C1CC[C@@]34C2CCC(C3)C(=C)C4)(C)C,ONVABDHFQKWOSV-GTSVPISWSA-N,3,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
146158669,"[6-[[3,4-Dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6bR,9R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",975.1,C48H78O20,"InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19?,20?,21?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,44-,45+,46+,47-,48+/m1/s1",CC1CC[C@@]2(CC[C@]3(C(=CCC4[C@]3(CC(C5[C@@]4(CC(C([C@@]5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O,BNMGUJRJUUDLHW-UGVQVZHUSA-N,3,-1.2,5,1,NA,2,NA,7,1,NA,360,72,NA,144,NA,504,72,NA,5,16
146158693,"[(13S,17R)-13-Ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trideuterioacetate",372.5,C23H31NO3,"InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/t18?,19?,20?,21?,22-,23-/m0/s1/i3D3",[2H]C([2H])([2H])C(=O)O[C@]1(CCC2[C@@]1(CCC3C2CCC4=CC(=NO)CCC34)CC)C#C,KIQQMECNKUGGKA-LCGVZOIFSA-N,10,4.1,1,NA,NA,NA,NA,NA,NA,NA,65,NA,NA,NA,NA,NA,NA,NA,1,1
146158744,"[(1S,2R,12S)-11-Acetyloxy-4,10-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate",382.4,C19H26O8,"InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12?,13?,14?,15?,16?,17-,18-,19+/m1/s1",CC1=CC2[C@](CC1O)([C@]3(C(C(C([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C,TVZHDVCTOCZDNE-SXDMWMEPSA-N,4,-0.9,1,NA,NA,1,NA,1,NA,NA,75,NA,NA,75,NA,75,NA,NA,3,3
146158787,"[6-[[(2S,3R,6R,8S)-2-(Benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl benzoate",584.6,C30H32O12,"InChI=1S/C30H32O12/c1-27-14-29(36)19-12-30(27,28(19,26(41-27)42-29)15-38-24(35)17-10-6-3-7-11-17)40-25-22(33)21(32)20(31)18(39-25)13-37-23(34)16-8-4-2-5-9-16/h2-11,18-22,25-26,31-33,36H,12-15H2,1H3/t18?,19?,20?,21?,22?,25?,26?,27-,28-,29+,30-/m0/s1",C[C@]12C[C@@]3(C4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COC(=O)C7=CC=CC=C7)O)O)O)O,LATYEZNGPQKAIK-BCMVICCESA-N,3,0.7,1,NA,NA,1,NA,NA,NA,NA,81,NA,NA,81,NA,NA,NA,NA,2,2
146158802,"[(1R)-4-Hydroxy-6-methyl-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14?,15?,16?,17?,19?,21?,22?,23-/m0/s1",CC12CC(C3C[C@]1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O,QQUHMASGPODSIW-ZKXGJMFUSA-N,3,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
146158803,"[(2S,3R,6R,8S)-6-Hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate",496.5,C23H28O12,"InChI=1S/C23H28O12/c1-20-8-22(30)13-6-23(20,33-18-16(28)15(27)14(26)12(7-24)32-18)21(13,19(34-20)35-22)9-31-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28,30H,6-9H2,1H3/t12?,13?,14?,15?,16?,18?,19?,20-,21-,22+,23-/m0/s1",C[C@]12C[C@@]3(C4C[C@]1([C@@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O,FCHVXNVDFYXLIL-QJYRDPBJSA-N,3,-1.4,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,NA,NA,1,1
146158804,"[(2S)-2-(Hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate",512.5,C23H28O13,"InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13?,14?,15?,16?,17?,18?,19?,21?,22?,23-/m1/s1",COC1=C(C=CC(=C1)C(=O)OC2C3C=COC(C3[C@@]4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O,AKNILCMFRRDTEY-OETOZTFPSA-N,4,-1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,74,NA,NA,1,1
146158806,(+/-)-Isorhynchophylline,384.5,C22H28N2O4,"InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/t14?,15?,19?,22-/m0/s1",CCC1CN2CC[C@@]3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O,DAXYUDFNWXHGBE-PYTKWAODSA-N,4,2.3,14,3,NA,6,NA,8,NA,NA,997,214,NA,427,NA,569,NA,NA,4,31
146158815,"[5-[[6-[5-[(3R,7S)-4-Hydroxy-7-methoxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate",521.6,C28H43NO8,"InChI=1S/C28H43NO8/c1-17(9-12-24-26(32)28(16-34-28)15-27(6,33-7)37-24)8-11-23-18(2)14-22(20(4)36-23)29-25(31)13-10-19(3)35-21(5)30/h8-10,12-13,18-20,22-24,26,32H,11,14-16H2,1-7H3,(H,29,31)/t18?,19?,20?,22?,23?,24?,26?,27-,28+/m0/s1",CC1CC(C(OC1CC=C(C)C=CC2C([C@@]3(C[C@@](O2)(C)OC)CO3)O)C)NC(=O)C=CC(C)OC(=O)C,XKSGIJNRMWHQIQ-BUTFPORBSA-N,3,2.6,2,NA,NA,NA,NA,NA,NA,NA,161,NA,NA,NA,NA,NA,NA,NA,1,2
146158824,"[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9R)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",929.1,C47H76O18,"InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,43?,44-,45+,46?,47?/m0/s1",C[C@@]12CCC3(CCC(CC3C1=CCC4C2(CCC5C4(CCC([C@@]5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)(C)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O,CCRXMHCQWYVXTE-HVAFCMATSA-N,3,0.8,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,NA,NA,NA,NA,NA,1,1
146158849,"2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[(6R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",740.9,C39H64O13,"InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37-,38-,39+/m0/s1",CC1CC[C@@]2(C(C3C(O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)OC1,MMTWXUQMLQGAPC-VDEILISOSA-N,4,3.3,1,1,NA,NA,NA,1,NA,NA,77,77,NA,NA,NA,77,NA,NA,3,3
146158865,Tefestrol,358.5,C22H30O4,"InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18?,19?,21-,22+/m1/s1",CC1=CC[C@@]2(CC[C@@](C2C(C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)C,CYSHNJQMYORNJI-FGGKUVOCSA-N,3,4.5,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
146158882,14-Dehydro Andrographolide;AP10,332.4,C20H28O4,"InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/t15?,16?,17?,19-,20-/m0/s1",C[C@@]12CCC([C@@](C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O,XMJAJFVLHDIEHF-GTSVPISWSA-N,3,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1
146158942,"(1S,8R,13S)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol",437.6,C24H39NO6,"InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23+,24-/m0/s1",CCN1C[C@@]2(CCC([C@@]34C2C(C(C31)[C@]5(CC(C6CC4C5C6O)OC)O)OC)O)COC,XRARAKHBJHWUHW-UCJPJWFRSA-N,3,-0.1,1,NA,NA,NA,NA,1,NA,NA,81,NA,NA,NA,NA,81,NA,NA,2,2
146158943,"2-Naphthalenemethanol, 1,2beta,3,4,4a,5,6,7,8,8abeta-decahydro-8beta-hydroxy-alpha,alpha,4aalpha,8-tetramethyl-;Proximadiol; Selina-4,7-diol; Selinane-4alpha,11-diol",240.38,C15H28O2,"InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12?,14-,15-/m1/s1",C[C@]12CCC[C@@](C1CC(CC2)C(C)(C)O)(C)O,LKKDASYGWYYFIK-BBNOBNGHSA-N,3,3,2,NA,NA,NA,NA,NA,NA,NA,173,NA,NA,NA,NA,NA,NA,NA,1,2
146158953,"(1S,3R,12S,16R)-7,7,12,16-Tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol",426.7,C30H50O,"InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,27-,28+,29-,30+/m1/s1",CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)O)C)C,ONQRKEUAIJMULO-XBTNURLJSA-N,3,9.8,2,NA,NA,NA,NA,1,NA,NA,146,NA,NA,NA,NA,73,NA,NA,2,3
146159045,"(8R,13R)-11-Ethyl-7,16-dihydroxy-13-methyl-6-methylidene-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-4-one",357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13?,15?,16?,17?,18?,19?,20-,21-,22?/m0/s1",CCN1C[C@@]2(CCC(C34C2CC(C31)[C@]56C4CC(=O)C(C5)C(=C)C6O)O)C,CBOSLVQFGANWTL-CUYKMRFBSA-N,4,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
146159046,"(13R)-13-Hydroxy-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one",410.4,C23H22O7,"InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16?,20?,23-/m1/s1",CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5[C@@]4(C3=O)O)OC)OC,JFVKWCYZKMUTLH-XXLUKPGQSA-N,3,3.3,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,NA,NA,1,1
146159074,Lrvrlashlrklrkrll,2169.7,C97H181N37O19,InChI=1S/C97H181N37O19/c1-50(2)40-67(76(100)137)127-89(150)72(45-55(11)12)130-82(143)64(30-23-37-114-95(105)106)122-78(139)60(26-17-19-33-98)120-79(140)62(28-21-35-112-93(101)102)123-87(148)70(43-53(7)8)129-81(142)61(27-18-20-34-99)121-80(141)63(29-22-36-113-94(103)104)124-88(149)71(44-54(9)10)131-90(151)73(46-59-47-111-49-117-59)132-91(152)74(48-135)133-77(138)57(15)118-85(146)69(42-52(5)6)128-83(144)65(31-24-38-115-96(107)108)126-92(153)75(56(13)14)134-84(145)66(32-25-39-116-97(109)110)125-86(147)68(41-51,CC(C)CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CNC=N1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C,QTWXJKVJIKDSLC-UHFFFAOYSA-N,1,-2.1,1,NA,NA,NA,NA,1,NA,NA,91,NA,NA,NA,NA,91,NA,NA,2,2
146159088,16-a-Hydroxypregnenolone,332.5,C21H32O3,"InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14?,15?,16?,17?,18?,19?,20-,21-/m0/s1",CC(=O)C1C(CC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)O)C)C)O,ZAKJZPQDUPCXSD-KAJYYJDKSA-N,3,3.6,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
146159111,"[2-[(10R,13S,17R)-11,17-Dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate",416.5,C24H32O6,"InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13?,16?,17?,19?,21?,22-,23-,24-/m0/s1",CC1CC2C3CC[C@@]([C@]3(CC(C2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O,PLBHSZGDDKCEHR-SXDYRVBGSA-N,6,2.7,NA,NA,NA,NA,NA,4,NA,NA,NA,NA,NA,NA,NA,235,NA,NA,1,4
146159164,"(8S)-3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one",316.4,C20H28O3,"InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/t17?,18?,20-/m0/s1",CC1=CCC[C@]2(C(O2)CCC(=CC3C(=C(C(=O)O3)C)CC1)C)C,CGAKBBMRMLAYMY-QLOJAFMTSA-N,3,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
146159181,"2-[4-[4,5-Dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,10R,16S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol",1207.3,C58H94O26,"InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,54-,55+,56-,57-,58-/m0/s1",CC1C(C(C(C(O1)OC2C(C(COC2OC3CC[C@@]4(C5CCC6C7[C@@](CC(O[C@@]78C[C@]6([C@@]5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)O)O,KVKRFLVYJLIZFD-QFBKBHHFSA-N,4,-1.6,3,1,NA,NA,NA,NA,NA,NA,240,80,NA,NA,NA,NA,NA,NA,2,4
146159225,Thdoc,334.5,C21H34O3,"InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13?,14?,15?,16?,17?,18?,20-,21-/m0/s1",C[C@]12CCC(CC1CCC3C2CC[C@]4(C3CCC4C(=O)CO)C)O,CYKYBWRSLLXBOW-WVAUSAGXSA-N,4,4.2,6,NA,NA,NA,NA,2,NA,NA,432,NA,NA,NA,NA,144,NA,NA,2,8
146159231,"(5R,10R,14R)-15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one",454.6,C28H38O5,"InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16?,17?,18?,19?,20?,22?,23?,24?,26-,27+,28+/m1/s1",CC1=C(C(=O)OC(C1)C(C)C2CCC3[C@@]2(CCC4C3C5C(O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C,ZTEVDTFJUUJBLP-POXSPGASSA-N,3,4.7,2,NA,1,2,NA,3,NA,NA,171,NA,85,171,NA,256,NA,NA,4,8
146159246,Koningic acid,280.32,C15H20O5,"InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10?,11?,12?,15-/m1/s1",CC(C)C1CC[C@@]2(CO2)C3C1C=C(COC3=O)C(=O)O,JESMSCGUTIEROV-OWPBNPRWSA-N,3,1.4,1,NA,NA,NA,NA,1,NA,NA,80,NA,NA,NA,NA,80,NA,NA,2,2
146159252,"(14S,27S)-22-Ethyl-7,11,14,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione",791.1,C45H74O11,"InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/t25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,38?,40?,41?,42?,44-,45+/m0/s1",CCC1CCC2C(C(C([C@@]3(O2)CCC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)[C@@](C(C(CC=CC=C1)C)O)(C)O)C)O)C)C)O)C)C,MNULEGDCPYONBU-LOHVUPTLSA-N,4,7.1,6,NA,NA,NA,NA,2,NA,NA,435,NA,NA,NA,NA,145,NA,NA,2,8
146159320,"[(10R,13R)-10,13-Dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosa-5,8,11,14-tetraenoate",673.1,C47H76O2,"InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/t38?,40?,41?,42?,43?,44?,46-,47+/m0/s1",CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C,IMXSFYNMSOULQS-SBXQRVSCSA-N,3,15.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,80,NA,NA,1,1
146159373,"[(1S,5R,8R,13R)-5,7,8,14-Tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,28-,29+,30-,31+/m0/s1",CN1C[C@@]2(C(CC([C@@]34C2C(C(C31)[C@@]5(C6C4C[C@@](C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-HRISJABHSA-N,3,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
146159466,Dygratyl; Hytakerol; Parterol; Tachyrol; Tachystin,398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/t20?,21?,22?,25?,26?,27?,28-/m1/s1",CC1CCC(CC1=CC=C2CCC[C@]3(C2CCC3C(C)C=CC(C)C(C)C)C)O,ILYCWAKSDCYMBB-MBDMRWRFSA-N,10,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
146159475,"(4R,6Ar,6bS,8aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid",512.7,C32H48O5,"InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18?,19?,23?,24?,25?,26?,28-,29+,30-,31-,32-/m1/s1",CC1CC[C@@]2(CC[C@@]3(C(=CC(=O)C4[C@]3(CCC5[C@@]4(CCC([C@]5(C)C(=O)O)OC(=O)C)C)C)C2C1C)C)C,HMMGKOVEOFBCAU-PGPDUJITSA-N,3,7.2,3,NA,NA,NA,NA,1,NA,NA,216,NA,NA,NA,NA,72,NA,NA,2,4
146159499,Ac-DL-Asp-DL-Leu-DL-Ser-DL-Phe-DL-His-aMeLeu-DL-Leu-DL-Arg-DL-Lys-DL-Nle-DL-xiIle-DL-Glu-DL-xiIle-DL-Glu-DL-Lys-DL-Gln-DL-Glu-DL-Lys-DL-Glu-DL-Lys-DL-Gln-DL-Gln-DL-Ala-DL-Glu(1)-DL-Asn-DL-Asn-DL-Lys(1)-DL-Leu-DL-Leu-DL-Leu-DL-Asp-aMeLeu-DL-xiIle-NH2,4042,C183H307N49O53,"InChI=1S/C183H307N49O53/c1-26-30-47-106(203-151(256)107(48-34-39-70-184)204-155(260)112(53-44-75-198-181(194)195)209-169(274)125(80-96(13)14)227-179(284)182(24,87-97(15)16)231-175(280)127(82-105-89-196-91-199-105)222-170(275)126(81-104-45-32-31-33-46-104)221-174(279)132(90-233)226-168(273)124(79-95(11)12)220-173(278)130(85-143(249)250)201-103(23)234)163(268)228-146(100(20)28-3)178(283)216-120(61-69-142(247)248)164(269)229-147(101(21)29-4)177(282)215-119(60-68-141(245)246)161(266)207-109(50-36-41-72-186)153(",CCCCC(C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC1CCC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)NC(C(C)CC)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)C(CC2=CNC=N2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O,IVIBPRHVUKMKSX-DSGZERTRSA-N,3,-15.4,1,NA,NA,1,NA,1,NA,NA,76,NA,NA,76,NA,76,NA,NA,3,3
146159523,"[(1S,5R,8R,13S)-8-Acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate",615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,30-,31+,32-,33+/m0/s1",CC(=O)O[C@@]12C3C(C[C@@](C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)[C@]56C(CC[C@@]7(C5C(C2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-XABIWAOFSA-N,4,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
146159550,"(6R,24S)-6'-Butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/t25?,26?,28?,30?,31?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,47-,48-/m1/s1",CCC(C)C1C(CC[C@@]2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5[C@@]4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C,AZSNMRSAGSSBNP-GXYQGZGZSA-N,10,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
146159574,"[(1R,10R,11S,14R,23S,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate",673.8,C36H51NO11,"InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19?,23?,24?,25?,26?,27?,28?,30?,31-,32-,33-,34-,35+,36+/m1/s1",CC1CCC2[C@@]([C@]3(C(C[C@]4(C5CCC6[C@]7(C(CCC6([C@@]5(O7)C[C@]4(C3CN2C1)O)C)OC(=O)C8=CC(=C(C=C8)OC)OC)O)O)O)O)(C)O,FVECELJHCSPHKY-GWZHQCNKSA-N,9,1,4,2,2,13,NA,21,1,NA,229,115,115,745,NA,1204,57,NA,6,43
146159596,Dihydroqinghaosu methyl ether;Dihydroartemisinin methyl ether;SM224,298.37,C16H26O5,"InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9?,10?,11?,12?,13?,14?,15?,16-/m1/s1",CC1CCC2C(C(OC3[C@@]24C1CCC(O3)(OO4)C)OC)C,SXYIRMFQILZOAM-OVYOIAOHSA-N,10,3.1,2,NA,NA,NA,NA,4,NA,NA,112,NA,NA,NA,NA,223,NA,NA,2,6
146159648,"(1R,9R)-2,8,16-Trihydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one",350.4,C20H30O5,"InChI=1S/C20H30O5/c1-10-11-4-5-12-19(9-21)13(18(2,3)7-6-14(19)22)8-15(23)20(12,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11?,12?,13?,14?,15?,17?,19-,20-/m0/s1",CC1(CCC([C@@]2(C1CC([C@]34C2CCC(C3O)C(=C)C4=O)O)CO)O)C,WHSUEVLJUHPROF-OCXDLMILSA-N,3,1.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,1,1
146159715,"(1S,4Ar)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid",362.5,C21H30O5,"InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15?,16?,17?,20-,21+/m1/s1",C[C@]12CCC[C@](C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O,OREKSZUASHFFQA-LBQMSPRHSA-N,3,4.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,90,NA,NA,1,1
146159745,Cyclosieversigenin,490.7,C30H50O5,"InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17?,18?,19?,20?,21?,22?,23?,26-,27+,28-,29+,30-/m1/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C(C5C(CC4[C@@]1(CC(C2[C@]6(CCC(O6)C(C)(C)O)C)O)C)O)(C)C)O,WENNXORDXYGDTP-NXNMGFJOSA-N,4,4.4,NA,1,NA,NA,NA,2,NA,NA,NA,76,NA,NA,NA,152,NA,NA,2,3
146159769,"[9-[2-[[5-Amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[6-amino-1-[[2-[[5-carbamimidamido-1-[(4-carbamimidamido-1-carboxybutyl)amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium",1713.1,C84H127N24O15,"InChI=1S/C84H126N24O15/c1-9-107(10-2)51-31-33-55-65(45-51)123-66-46-52(108(11-3)12-4)32-34-56(66)70(55)53-25-16-17-26-54(53)72(112)99-60(35-37-67(86)109)76(116)100-59(29-21-41-95-83(90)91)75(115)104-63(43-48(5)6)78(118)105-64(44-50-23-14-13-15-24-50)79(119)101-61(36-38-68(87)110)77(117)106-71(49(7)8)80(120)102-57(27-18-19-39-85)73(113)97-47-69(111)98-58(28-20-40-94-82(88)89)74(114)103-62(81(121)122)30-22-42-96-84(92)93/h13-17,23-26,31-34,45-46,48-49,57-64,71H,9-12,18-22,27-30,35-44,47,85H2,1-8H3,(H26-,86,87",CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)O,OIOWMSSANHIUTR-UHFFFAOYSA-O,0,-2,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,NA,NA,NA,NA,NA,1,1
146159789,Nsc 1612; nsc 47462,320.5,C21H36O2,"InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13?,14?,15?,16?,17?,18?,19?,20-,21+/m0/s1",CC(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)O)C)C)O,YWYQTGBBEZQBGO-CGHHWGBYSA-N,4,5.2,1,NA,NA,NA,NA,NA,NA,NA,63,NA,NA,NA,NA,NA,NA,NA,1,1
146159812,Antibiotic X 4357B;Concanamycin;X 4357B,866.1,C46H75NO14,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/t26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37?,38?,39?,40?,41?,42?,43?,46-/m0/s1",CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)[C@@]2(CC(C(C(O2)C=CC)C)OC3CC(C(C(O3)C)OC(=O)N)O)O)O)OC)C)C)O,DJZCTUVALDDONK-INKICEHKSA-N,5,6,NA,NA,NA,1,NA,2,NA,NA,NA,NA,NA,66,NA,131,NA,NA,2,3
146159870,Astramembrannin I;Astragalin A,785,C41H68O14,"InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,37-,38+,39-,40+,41-/m1/s1",C[C@]12CC[C@@]34C[C@@]35CCC(C(C5C(CC4[C@@]1(CC(C2[C@]6(CCC(O6)C(C)(C)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)(C)C)OC8C(C(C(CO8)O)O)O,QMNWISYXSJWHRY-FWKLQZLHSA-N,3,1.3,8,2,NA,10,NA,12,NA,NA,477,119,NA,597,NA,716,NA,NA,4,32
146159872,"[(1S,11S)-25-Acetyloxy-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octa-2,4-dienoate",905,C47H68O17,"InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/t28?,32?,33?,34?,35?,36?,37?,38?,43?,46-,47+/m0/s1",CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(OC(=O)CC(CC3CC(C([C@@](O3)(CC4CC(=CC(=O)OC)CC(O4)C=CC([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)C(C)O,MJQUEDHRCUIRLF-JYXSRQLPSA-N,7,4,14,2,NA,1,NA,2,NA,NA,892,127,NA,64,NA,127,NA,NA,4,19
146159990,"[(6Ar,6bS,8aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h10,20-21,24-27H,11-19H2,1-9H3/t20?,21?,24?,25?,26?,27?,29-,30+,31-,32-/m1/s1",CC1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C,UDXDFWBZZQHDRO-SAURPJTISA-N,3,9.6,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
146160055,"(1R,3As,8aR)-1,2,3,3a,4,5,6,8a-Octahydro-1-methyl-4-methylene-7-(1-methylethyl)-1-azulenol; (+)-Alismol",220.35,C15H24O,"InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13?,14?,15-/m1/s1",CC(C)C1=CC2C(CC[C@@]2(C)O)C(=C)CC1,BUPJOLXWQXEJSQ-YMAMQOFZSA-N,3,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,87,NA,NA,1,1
146160078,"4-Oxo-4-[[(13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid",384.4,C19H28O8,"InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10?,11?,12?,13?,16?,17?,18?,19-/m1/s1",CC1CCC2C(C(OC3[C@@]24C1CCC(O3)(OO4)C)OC(=O)CCC(=O)O)C,FIHJKUPKCHIPAT-MFMTXCBGSA-N,10,2.5,2,2,NA,1,NA,6,NA,NA,99,99,NA,49,NA,296,NA,NA,4,11
146160081,"[(9S)-2-Hydroxy-5,5,9-trimethyl-14-methylidene-10,15-dioxo-8-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate",374.5,C22H30O5,"InChI=1S/C22H30O5/c1-12-14-6-7-18(25)22(5)17(11-16(24)15(10-14)20(12)26)21(3,4)9-8-19(22)27-13(2)23/h10,14,16-17,19,24H,1,6-9,11H2,2-5H3/t14?,16?,17?,19?,22-/m1/s1",CC(=O)OC1CCC(C2[C@@]1(C(=O)CCC3C=C(C(C2)O)C(=O)C3=C)C)(C)C,NUUWPMNNBHROPI-YEUPZGFXSA-N,3,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,1,1
146160179,"(4S)-N-Cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide",749.9,C38H47N5O7S2,"InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/t23?,24?,27?,28?,38-/m0/s1",CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5C[C@@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=NC(=CS7)C(C)C)OC,JTZZSQYMACOLNN-ZMKZURCUSA-N,9,4.8,1,NA,NA,NA,NA,NA,NA,NA,58,NA,NA,NA,NA,NA,NA,NA,1,1
146160312,"4-Cyclohexyl-1-[2-[[4,4-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)butyl]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]acetyl]pyrrolidine-2-carboxylic acid",570.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/i5D,7D,8D,13D,14D,15D2",[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])CCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)OC(C(C)C)OC(=O)CC)[2H])[2H],BIDNLKIUORFRQP-FMKQPIRPSA-N,6,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
146160319,"(2S)-5-Acetamido-2-[2-[5-acetamido-1,2-dihydroxy-6-oxo-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid",820.7,C31H52N2O23,"InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,31-/m0/s1",CC1C(C(C(C(O1)OC(C(C=O)NC(=O)C)C(C(CO)O)OC2C(C(C(C(O2)CO)O)O[C@@]3(CC(C(C(O3)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O,LAQPKDLYOBZWBT-NJBASFMNSA-N,2,-8.6,1,NA,NA,NA,NA,NA,NA,NA,60,NA,NA,NA,NA,NA,NA,NA,1,1
146160331,Margosan-O; Azadriactin,596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/t21?,22?,23?,24?,25?,28?,29?,30?,32-,33+,34-/m1/s1",CC=C(C)C(=O)OC1CC([C@]2(COC3C2[C@]1(C([C@]4(C3OC5C4=C(C(C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-GFFATCCTSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
146160332,Mucomycin,602.6,C29H38N4O10,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14?,15?,16?,21?,28-,29+/m1/s1",C[C@@]1(C2CC3C(C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCCC(C(=O)O)N)N(C)C)O,PZTCVADFMACKLU-DLZPWSDRSA-N,6,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
146160432,"(2S)-N-[(2R)-1-[(2-Amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,10S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide",1069.2,C46H64N14O12S2,"InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/t28-,29+,30?,31?,32?,33+,34+/m1/s1",C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N,NFLWUMRGJYTJIN-OIFYIQBESA-N,0,-4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,63,NA,63,NA,NA,2,2
146160898,"8-Tert-butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione",406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3",CC1=C2C(C(C34C25C(=O)OC3CC(C46C(C(=O)OC6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-UHFFFAOYSA-N,3,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
146680941,6-(2-Oxo-4-tridecyloxetan-3-ylidene)hexanamide,365.5,C22H39NO3,"InChI=1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(22(25)26-20)16-13-12-15-18-21(23)24/h16,20H,2-15,17-18H2,1H3,(H2,23,24)",CCCCCCCCCCCCCC1C(=CCCCCC(=O)N)C(=O)O1,RJBBAPPWVJEOMC-UHFFFAOYSA-N,1,6.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,1,1
146681186,Ethyl (S)-1-(3-(4-chlorophenoxy)-2-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate,430.9,C22H23ClN2O5,"InChI=1S/C22H23ClN2O5/c1-3-29-22(27)21-12-20(15-4-8-18(28-2)9-5-15)24-25(21)13-17(26)14-30-19-10-6-16(23)7-11-19/h4-12,17,26H,3,13-14H2,1-2H3/t17-/m0/s1",CCOC(=O)C1=CC(=NN1C[C@@H](COC2=CC=C(C=C2)Cl)O)C3=CC=C(C=C3)OC,OFKGGSVHXHMDDN-KRWDZBQOSA-N,0,4,2,NA,NA,1,NA,7,1,NA,124,NA,NA,62,NA,436,62,NA,4,11
146681946,"N-[4-[4-Amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[(1S,2R,4R)-4-[(2R)-2-[(1R,9R,12S,15R,16E,18S,21R,23S,24E,26E,28E,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]oxyethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide",1784.1,C91H138N12O24,"InChI=1S/C91H138N12O24/c1-60-18-12-11-13-19-61(2)76(112-8)55-70-24-21-66(7)91(111,127-70)85(108)88(109)102-29-16-14-20-72(102)89(110)125-77(56-73(104)62(3)51-65(6)83(107)84(114-10)82(106)64(5)50-60)63(4)52-67-22-25-75(78(53-67)113-9)124-49-48-123-58-69-57-101(100-98-69)31-33-116-35-37-118-39-41-120-43-45-122-47-46-121-44-42-119-40-38-117-36-34-115-32-27-79(105)94-28-15-17-30-103-87-80(86(92)95-59-96-87)81(99-103)68-23-26-74-71(54-68)97-90(93)126-74/h11-13,18-19,23,26,51,54,57,59-60,62-64,66-67,70,72,75-78,8",C[C@@H]1CC[C@H]2CC(/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)C([C@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@H]4CC[C@@H]([C@@H](C4)OC)OCCOCC5=CN(N=N5)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCCN6C7=NC=NC(=C7C(=N6)C8=CC9=C(C=C8)OC(=N9)N)N)C)/C)O)OC)C)C)/C)OC,QDOGZMBPRITPMZ-UCMHWLSFSA-N,4,5.1,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,83,NA,NA,1,1
146681954,"(1'R,2'S,3S,5'S,6'R,8'R)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2-one",322.4,C20H22N2O2,"InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15-,16-,17-,19+,20+/m1/s1",CN1C[C@]2([C@@H]3C[C@@H]4[C@]5([C@@H]2[C@H]1C3CO4)C6=CC=CC=C6NC5=O)C=C,NFYYATWFXNPTRM-MBOKTJACSA-N,8,1.8,1,NA,NA,NA,NA,1,NA,NA,77,NA,NA,NA,NA,77,NA,NA,2,2
147025497,"5-[(3S,6R)-6-(3,4-Dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole",370.4,C21H22O6,"InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14?,15?,20-,21+/m0/s1",COC1=C(C=C(C=C1)[C@H]2C3CO[C@@H](C3CO2)C4=CC5=C(C=C4)OCO5)OC,AWOGQCSIVCQXBT-USWJAIAZSA-N,4,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
150956787,"6-Bromo-7-chloro-2,3-dihydro-1H-inden-1-ol",247.51,C9H8BrClO,"InChI=1S/C9H8BrClO/c10-6-3-1-5-2-4-7(12)8(5)9(6)11/h1,3,7,12H,2,4H2",C1CC2=C(C1O)C(=C(C=C2)Br)Cl,LLGFSTJKTZUOCG-UHFFFAOYSA-N,2,2.8,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
151988066,3-Nitropropinoic acid,115.04,C3HNO4,"InChI=1S/C3HNO4/c5-3(6)1-2-4(7)8/h(H,5,6)",C(#C[N+](=O)[O-])C(=O)O,UEBSVIWNDAMHJG-UHFFFAOYSA-N,2,0.4,NA,NA,2,NA,NA,1,NA,NA,NA,NA,191,NA,NA,96,NA,NA,2,3
152743175,"[(2R,3S,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(1R,2R,3R,5Z,7S,10E,12S,13S,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23+,50-32-,55-33?/t31?,34-,35-,36-,37+,41-,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC(C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)C(=C7[C@@]([C@@H](/C(=C\\C8=N/C(=C(\\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/N7)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-ZAJARSFFSA-N,0,-3.9,273,388,6,105,1,135,21,6,10881,15465,239,4185,40,5381,837,239,8,935
152743317,"[(2R,4R,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3R,7S,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33-/t31-,34+,35+,36+,37-,41+,52+,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H](C([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-XLNYQJQCSA-N,0,-3.9,10,18,NA,2,NA,6,1,NA,616,1057,NA,123,NA,370,79,NA,5,37
152743331,"(2R)-2-[(3S,6R)-6-[[(2S,4R,5R,6R,7R,9R)-2-[(5S)-5-[(3S)-5-[(2S,3S,5R,6R)-6-Hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid",725,C40H68O11,"InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31?,32?,33?,34-,35?,37-,38-,39-,40+/m0/s1",C[C@H]1CC[C@@H](OC1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)C4CC[C@@](O4)(C)C5[C@H](CC(O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC,DANUORFCFTYTSZ-BIBFWWMMSA-N,5,5.5,8,NA,NA,8,NA,10,1,NA,471,NA,NA,471,NA,589,59,NA,4,27
152743341,"[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23R,25R)-1,10,11,12,14,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-methylbut-2-enoate",591.7,C32H49NO9,"InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32+/m0/s1",CC=C(C)C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C,DBUCFOVFALNEOO-ONXRDBHDSA-N,3,0.6,NA,NA,NA,1,NA,2,1,NA,NA,NA,NA,66,NA,133,66,NA,3,4
152743397,"(1R,3R,6R,8S,9S,10S,11R,12R,13S,16S,17R)-8-Tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadecane-5,15,18-trione",440.4,C20H24O11,"InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7+,8+,9+,10-,11+,15+,17?,18-,19-,20-/m1/s1",C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3([C@H]2O)C6([C@@H]([C@@H]5O)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O,AMOGMTLMADGEOQ-FNZROXQESA-N,4,-1.4,3,1,NA,NA,NA,NA,NA,NA,238,79,NA,NA,NA,NA,NA,NA,2,4
152743494,3-[2-[[3-(2-Carboxyethyl)-5-[(Z)-(3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid,586.7,C33H38N4O6,"InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/b20-7?,24-13?,27-14-,28-15?",CCC1=C(C(=NC1=O)C=C2C(=C(C(=CC3=C(C(=C(N3)/C=C\\4/C(=CC)C(C(=O)N4)C)C)CCC(=O)O)N2)CCC(=O)O)C)C,NNMALANKTSRILL-ZIKITPJGSA-N,3,2.5,5,1,NA,4,NA,4,1,NA,371,74,NA,297,NA,297,74,NA,5,15
152745362,Quinazolin-2-one,146.15,C8H6N2O,"InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-3,5H,4H2",C1C=CC=C2C1=NC(=O)N=C2,RDXKPDFPELEXFK-UHFFFAOYSA-N,2,0.7,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
152771884,"(10S,13S,16S,19S)-16-Butan-2-yl-10,11,14-trimethyl-3-(oxiran-2-ylmethyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone",593.7,C29H47N5O8,"InChI=1S/C29H47N5O8/c1-8-17(4)23-28(39)33(7)24(16(2)3)29(40)32(6)18(5)25(36)30-12-11-22(35)42-21(14-19-15-41-19)27(38)34-13-9-10-20(34)26(37)31-23/h16-21,23-24H,8-15H2,1-7H3,(H,30,36)(H,31,37)/t17?,18-,19?,20-,21?,23-,24-/m0/s1",CCC(C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)OC(C(=O)N2CCC[C@H]2C(=O)N1)CC3CO3)C)C)C(C)C)C,NIAYGGCQOYIHAF-WKUMDAGRSA-N,3,1.2,1,NA,NA,NA,NA,NA,NA,NA,86,NA,NA,NA,NA,NA,NA,NA,1,1
152771897,"Methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8-/t23-,24+,29+,31-,33+,35?,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@@H]\\7C([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-BDQDHXGKSA-N,3,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
152772378,"[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,18R,19R,21R,23S,24E,30S,32S,35R)-1,18-Dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate",1030.3,C56H87NO16,"InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12?,17-13+,34-18?,38-26?/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1",C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC,CBPNZQVSJQDFBE-LGVPMJLXSA-N,10,5.6,5,NA,1,5,NA,8,1,NA,273,NA,55,273,NA,437,55,NA,5,20
153274061,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN(CC5)C)\\C,JQXXHWHPUNPDRT-CRICWPABSA-N,8,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
153274163,"[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-Trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(4-methylpiperazin-1-yl)iminomethyl]-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate",820.9,C43H56N4O12,"InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20?/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1",C[C@H]1/C=C/C=C(/C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)C=NN5CCN(CC5)C)\\C,IHHAOHNZEKYBLG-CRICWPABSA-N,2,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,90,NA,90,NA,NA,2,2
153274274,"2-[(3E,7Z,12E)-11,17-Dihydroxy-1,4,8,12-tetramethyl-18-oxo-16-bicyclo[13.3.0]octadeca-3,7,12,16-tetraenyl]propyl acetate",444.6,C27H40O5,"InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14+,19-11+",C/C/1=C/CC/C(=C/CC2(C(C/C=C(/C(CC1)O)\\C)C(=C(C2=O)O)C(C)COC(=O)C)C)/C,VRGWBRLULZUWAJ-ZRPPKROTSA-N,3,3.5,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,NA,NA,NA,NA,NA,1,1
153274329,"2-[(4S,5R,6R,7R,9S,10R,11E,13E,16R)-6-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-Dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde",843.1,C43H74N2O14,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25+,26+,27+,28-,29-,30-,31-,32-,34-,35-,36+,37+,38+,39+,40+,41-,42-,43+/m0/s1",C[C@@H]1C/C=C/C=C/[C@@H]([C@H](C[C@@H]([C@H]([C@@H]([C@H](CC(=O)O1)O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)O[C@H]4CC[C@@H]([C@H](O4)C)N(C)C,ACTOXUHEUCPTEW-IWJSIHOMSA-N,10,2.1,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,58,NA,1,1
153274548,"(2S)-4-[(2S,13R)-2,13-Dihydroxy-13-[(2R,5R)-5-[(5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33+,34+,35?,36+/m0/s1",CCCCCCCCCC[C@H]([C@H]1CCC(O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-INXBNFQISA-N,3,9.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,1,1
153640463,"(1R,4S,4'E,5'S,6R,6'S,8R,10E,13R,16E,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9?,23-12+,25-14+,27-11+,38-31+/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N\\OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,YZBLFMPOMVTDJY-HFVHDGGLSA-N,9,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
153694043,[14C]Deoxy-D-glucose,166.15,C6H12O5,"InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1/i1+2",C([C@H]([C@H]([C@@H]([14CH2]C=O)O)O)O)O,VRYALKFFQXWPIH-VZTKXWOTSA-N,2,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,89,NA,NA,1,1
154574495,"(1S,7Z,10S)-7-Ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone",540.7,C24H36N4O6S2,"InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7?,16-6-/t15-,17-,19?,20?/m1/s1",C/C=C\\1/C(=O)NC(C(=O)O[C@H]2CC(=O)NC(C(=O)N[C@H](CSSCCC=C2)C(=O)N1)C(C)C)C(C)C,OHRURASPPZQGQM-QPJBHPOGSA-N,4,2.2,2,NA,1,NA,NA,3,NA,NA,120,NA,60,NA,NA,180,NA,NA,3,6
154585712,TAT-Gap19,2703.3,C119H212N46O26,InChI=1S/C119H212N46O26/c1-5-67(3)93(111(188)160-78(34-14-20-56-124)100(177)152-77(33-13-19-55-123)106(183)163-88(65-69-28-8-7-9-29-69)110(187)162-87(113(190)191)35-15-21-57-125)165-109(186)86(48-51-92(170)171)161-112(189)94(68(4)6-2)164-108(185)85(47-50-90(128)168)159-99(176)76(32-12-18-54-122)151-101(178)79(37-23-59-142-115(131)132)154-103(180)81(39-25-61-144-117(135)136)155-104(181)82(40-26-62-145-118(137)138)157-107(184)84(46-49-89(127)167)158-105(182)83(41-27-63-146-119(139)140)156-102(179)80(38-24-60-,CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C(CC2=CC=C(C=C2)O)N,ALNCFPIRTLVJPY-UHFFFAOYSA-N,3,-14.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,83,NA,83,NA,NA,2,2
154700490,(2S)-2-[[(2S)-1-Heptanoylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid,374.5,C21H30N2O4,"InChI=1S/C21H30N2O4/c1-2-3-4-8-13-19(24)23-14-9-12-18(23)20(25)22-17(21(26)27)15-16-10-6-5-7-11-16/h5-7,10-11,17-18H,2-4,8-9,12-15H2,1H3,(H,22,25)(H,26,27)/t17-,18-/m0/s1",CCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O,KCUINPWAPBBNCA-ROUUACIJSA-N,2,3.6,NA,NA,NA,2,NA,1,NA,NA,NA,NA,NA,145,NA,72,NA,NA,2,3
154701164,"1-(7-Imino-3-propyl-2,3-dihydrothiazolo[4,5-d]pyrimidin-6(7h)-yl) urea",254.32,C9H14N6OS,"InChI=1S/C9H14N6OS/c1-2-3-14-5-17-6-7(10)15(13-9(11)16)4-12-8(6)14/h4,10H,2-3,5H2,1H3,(H3,11,13,16)",CCCN1CSC2=C1N=CN(C2=N)NC(=O)N,IGIFJGAPKAGADG-UHFFFAOYSA-N,1,0.3,NA,NA,NA,2,1,1,1,NA,NA,NA,NA,191,96,96,96,NA,4,5
154701409,"Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-",645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24?,25+,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H]([C@]34[C@H]1[C@H](C([C@@H]23)OC)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)O)COC,XFSBVAOIAHNAPC-PQZQZISUSA-N,5,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
154701505,"[4-Hydroxy-6-methyl-8-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12?,13?,14-,15-,16+,17-,19-,21?,22?,23?/m1/s1",CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O,QQUHMASGPODSIW-URSQEBIUSA-N,3,-1,3,NA,NA,1,NA,1,NA,NA,214,NA,NA,71,NA,71,NA,NA,3,5
154701585,"1-Naphthaleneacetic acid, 1,2,3,4,4a,5,8,8a-octahydro-8,8a-dihydroxy-4,7-dimethyl-alpha-methylene-, (1S-(1alpha,4beta,4abeta,8beta,8abeta))-",266.33,C15H22O4,"InChI=1S/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13-,15+/m1/s1",C[C@@H]1CC[C@H]([C@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O,PVBSTLWHHZPUSK-BPDYJKDZSA-N,3,1.3,1,1,NA,NA,NA,1,NA,NA,93,93,NA,NA,NA,93,NA,NA,3,3
154701680,"(3S,4Ar,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl acetate",468.8,C32H52O2,"InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29-,30-,31-,32+/m0/s1",CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@@]3(CC[C@]5([C@H]4CC(CC5)(C)C)C)C)C)C,UMRPOGLIBDXFNK-RABAJFKOSA-N,3,9.7,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,NA,NA,NA,NA,NA,1,1
154701685,"(2S)-4-[(2R,13R)-2,13-Dihydroxy-13-[(2S,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one",622.9,C37H66O7,"InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34-,35+,36+/m0/s1",CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O,MBABCNBNDNGODA-BAVRERFOSA-N,4,9.7,NA,1,NA,NA,NA,1,2,NA,NA,78,NA,NA,NA,78,155,NA,3,4
154701686,"(6S)-6-Hydroxy-5-methylidene-1-[(1R)-1,2,3-trihydroxy-2-methylpropyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione",302.28,C12H18N2O7,"InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/t7-,10?,11+,12?/m1/s1",CC(CO)([C@H](C12C(=O)N[C@](C(=C)CCO1)(C(=O)N2)O)O)O,WOUDXEYYJPOSNE-DSRXWYFFSA-N,5,-2.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,81,NA,NA,1,1
154701713,"4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6alpha(2S*,3S*),8beta(R*),9beta,11alpha))-",523.6,C29H37N3O6,"InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18+,22-,27-,29+/m1/s1",C[C@@H]1CC[C@]2([C@H](C[C@@H]([C@@H](O2)[C@@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC,HIYAVKIYRIFSCZ-BNJSRTAHSA-N,5,5.9,1,NA,NA,NA,NA,1,NA,NA,70,NA,NA,NA,NA,70,NA,NA,2,2
154701758,"(1R,2R,3Ar,5aR,5bR,7aR,10S,10aR,10bR,12aR,12bR)-2-hydroxy-3,3,5a,5b,12b-pentamethyl-10-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-1,7a(1H)-dicarboxylic acid",486.7,C30H46O5,"InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18-,19+,20+,21-,22-,23-,27-,28-,29+,30-/m1/s1",CC(=C)[C@H]1CC[C@@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@H](C5(C)C)O)C(=O)O)C)C)C(=O)O,WLCHQSHZHFLMJH-GOWUPVHISA-N,3,7.6,1,1,NA,NA,NA,NA,NA,NA,88,88,NA,NA,NA,NA,NA,NA,2,2
154701806,"[(3As,8bS)-3,8b-dimethyl-3-oxido-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-3-ium-7-yl] N-(2-ethylphenyl)carbamate",367.4,C21H25N3O3,"InChI=1S/C21H25N3O3/c1-4-14-7-5-6-8-17(14)23-20(25)27-15-9-10-18-16(13-15)21(2)11-12-24(3,26)19(21)22-18/h5-10,13,19,22H,4,11-12H2,1-3H3,(H,23,25)/t19-,21-,24?/m0/s1",CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N[C@@H]4[C@]3(CC[N+]4(C)[O-])C,HZXIDWIGSVQKSG-GGGSXUAESA-N,0,4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
154701815,"[(2R,3R,4S,5S)-5-(5,6-Dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2S)-1-[3-[(1R,2R,3S,7S,12S,13R,14E,17S,18R,19S)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,7,12,17,23-hexahydrocorrin-3-yl]propanoylamino]propan-2-yl] hydrogen phosphate",1272.4,C62H90N13O14P,"InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,71,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b38-23?,50-32?,55-33+/t31-,34+,35+,36+,37-,41+,52-,53",CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@H]([C@H]([C@H](O3)CO)OP(=O)(O)O[C@@H](C)CNC(=O)CC[C@]4([C@H]([C@@H]5[C@@]6([C@]([C@@H](C(=N6)/C(=C/7\\[C@]([C@@H](C(=CC8=NC(=C(C4=N5)C)[C@H](C8(C)C)CCC(=O)N)N7)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O,NEZOEVMZBDYNHZ-WVQLNJFLSA-N,0,-3.9,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,1,1
154701841,"(1S,4S)-3-[(2E)-2-[(1R,3As,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohexan-1-ol",398.7,C28H46O,"InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13?/t20-,21-,22+,25-,26+,27-,28+/m0/s1",C[C@H]1CC[C@@H](CC1=C/C=C/2\\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C)O,ILYCWAKSDCYMBB-MZEYWERNSA-N,10,7.7,NA,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,64,NA,1,1
154701991,1-(4-Hydroxy-methoxyphenyl)-4-decen-one,276.4,C17H24O3,"InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-15(18)12-14-10-11-16(19)13-17(14)20-2/h7-8,10-11,13,19H,3-6,9,12H2,1-2H3",CCCCCC=CCC(=O)CC1=C(C=C(C=C1)O)OC,QFFLWQKPZUJDEE-UHFFFAOYSA-N,1,4.2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
154723818,"(2S,3R,5S,5As,6S,9aR)-3,6-dihydroxy-5a-(hydroxymethyl)-5,8-dimethyl-10-methylene-2,3,4,5,5a,9a-hexahydro-2,5-methanobenzo[b]oxepin-7(6H)-one",280.32,C15H20O5,"InChI=1S/C15H20O5/c1-7-4-10-15(6-16,13(19)11(7)18)14(3)5-9(17)12(20-10)8(14)2/h4,9-10,12-13,16-17,19H,2,5-6H2,1,3H3/t9-,10-,12+,13-,14+,15+/m1/s1",CC1=C[C@@H]2[C@@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C3=C)O2)O)C)CO,ZACLXWTWERGCLX-RXDVDPODSA-N,3,0,1,NA,NA,1,NA,1,NA,NA,83,NA,NA,83,NA,83,NA,NA,3,3
154723821,"2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1S)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-16-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid",1455.7,C69H94N14O17S2,"InChI=1S/C69H94N14O17S2/c1-42(85)55(39-84)76-68(99)57-41-102-101-40-56(77-64(95)52(31-44-13-4-3-5-14-44)72-58(87)35-80-23-25-81(36-59(88)89)27-29-83(38-61(92)93)30-28-82(26-24-80)37-60(90)91)67(98)75-53(32-46-17-12-16-45-15-6-7-18-48(45)46)66(97)74-54(33-47-34-71-50-20-9-8-19-49(47)50)65(96)73-51(21-10-11-22-70)63(94)79-62(43(2)86)69(100)78-57/h3-9,12-20,34,42-43,51-57,62,71,84-86H,10-11,21-33,35-41,70H2,1-2H3,(H,72,87)(H,73,96)(H,74,97)(H,75,98)(H,76,99)(H,77,95)(H,78,100)(H,79,94)(H,88,89)(H,90,91)(H,92,9",C[C@@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC5=CC=CC=C54)NC(=O)[C@@H](CC6=CC=CC=C6)NC(=O)CN7CCN(CCN(CCN(CC7)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O,PZCJTYVWTGPGOH-DGPRRBGHSA-N,3,-5.6,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,64,NA,64,NA,NA,2,2
154723853,"(1S,2S,3S)-5-[(2E)-2-[(1R,3As,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol",490.7,C30H50O5,"InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12?/t20-,24-,25+,26+,27+,28+,30-/m1/s1",C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C3C[C@@H]([C@@H]([C@H](C3=C)O)OCCCO)O)C,FZEXGDDBXLBRTD-VBGAPNPPSA-N,5,4.3,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,NA,NA,NA,NA,NA,1,1
154723946,"(2R,4R)-4-Cyclohexyl-1-(2-((2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetyl)pyrrolidine-2-carboxylic acid",563.7,C30H46NO7P,"InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m0/s1",CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@H](C[C@@H]2C(=O)O)C3CCCCC3,BIDNLKIUORFRQP-KKDZQFHASA-N,6,6.2,1,1,NA,NA,NA,NA,NA,NA,61,61,NA,NA,NA,NA,NA,NA,2,2
154723973,"(1R,3R,6R,7S,8S,10R,11R,12R,13R)-8-Tert-Butyl-6,12-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.01,11.03,7.07,11.013,17]nonadec-16-ene-5,15,18-trione",406.4,C20H22O9,"InChI=1S/C20H22O9/c1-6-9-10(27-13(6)23)11(21)19-8-5-7(17(2,3)4)18(19)12(22)14(24)28-16(18)29-20(9,19)15(25)26-8/h7-8,10-12,16,21-22H,5H2,1-4H3/t7-,8?,10+,11-,12-,16-,18?,19-,20-/m0/s1",CC1=C2[C@H]([C@@H]([C@@]34[C@@]25C(=O)OC3C[C@H](C46[C@H](C(=O)O[C@H]6O5)O)C(C)(C)C)O)OC1=O,MGXAKXRVQRODDX-XONOZXSPSA-N,3,0.1,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,80,NA,80,NA,NA,2,2
154723989,"(2S,3S,4S,5R,6R)-6-(((2S,3R,4S,5S,6S)-6-Carboxy-2-(((3R,4aR,6aR,6bS,8aS,11R,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid",822.9,C42H62O16,"InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39+,40-,41+,42+/m0/s1",C[C@]12CC[C@@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O,LPLVUJXQOOQHMX-ACOLGLFUSA-N,11,3.7,6,3,NA,5,NA,11,1,NA,329,164,NA,274,NA,603,55,NA,5,26
154730584,2-(2-Fluorophenyl)ethyl N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamate,292.35,C16H21FN2O2,"InChI=1S/C16H21FN2O2/c17-14-4-2-1-3-12(14)7-10-21-16(20)18-15-11-19-8-5-13(15)6-9-19/h1-4,13,15H,5-11H2,(H,18,20)/t15-/m1/s1",C1CN2CCC1[C@@H](C2)NC(=O)OCCC3=CC=CC=C3F,CKBCVTOFGWWVMT-OAHLLOKOSA-N,3,2.6,5,2,NA,NA,NA,NA,NA,NA,438,175,NA,NA,NA,NA,NA,NA,2,7
154730693,"Methyl (3aS,3a1R,5R,5aR,10bS)-2,3,4,5,11,12-hexahydro-1H,3a1H,6H-3a,5a-ethanoindolizino[8,1-cd]carbazole-5-carboxylate",338.4,C21H26N2O2,"InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3/t15-,18+,19-,20-,21+/m0/s1",COC(=O)[C@@H]1C[C@@]23CCCN4[C@H]2[C@]5([C@]1(CC3)NC6=CC=CC=C65)CC4,IYLRRIUNGGQRTN-KDJJVYBXSA-N,3,2.9,1,NA,NA,NA,NA,1,NA,NA,90,NA,NA,NA,NA,90,NA,NA,2,2
154730763,Glc(a1-3)[Glc(b1-6)]Glc(b1-3)Glc(b1-3)Glc(b1-3)[Glc(b1-6)]b-Glc,1153,C42H72O36,"InChI=1S/C42H72O36/c43-1-8-15(48)22(55)25(58)37(69-8)66-6-13-20(53)32(28(61)36(65)68-13)75-40-29(62)33(18(51)11(4-46)72-40)77-41-30(63)34(19(52)12(5-47)73-41)78-42-31(64)35(76-39-27(60)24(57)17(50)10(3-45)71-39)21(54)14(74-42)7-67-38-26(59)23(56)16(49)9(2-44)70-38/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+/m1/s1",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O,MAXBMUKIXLNXGX-AWEKESGGSA-N,5,-13.3,1,NA,NA,1,NA,NA,NA,NA,61,NA,NA,61,NA,NA,NA,NA,2,2
154730803,"2-(((2S,3S)-4-((E)-3-(1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrobenzofuran-3-carbonyl)oxy)-3-(3,4-dihydroxyphenyl)propanoic acid",718.6,C36H30O16,"InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27?,28?,31-,32+/m0/s1",C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O,SNKFFCBZYFGCQN-QUYNTYMASA-N,3,4,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
154730828,"(1R,2R,4R,12R,13S,16E)-25-(9H-Pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol",548.8,C36H44N4O,"InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1+,13-7?/t26-,30-,34+,35-,36-/m0/s1",C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)([C@H]4[C@]3(C2)C[C@H]5N4CCCCC=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78,FUCSLKWLLSEMDQ-SFMPPMLESA-N,3,5.7,2,NA,NA,NA,NA,NA,NA,NA,158,NA,NA,NA,NA,NA,NA,NA,1,2
154730852,"(2S)-2-Amino-6-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]hexanoic acid",602.6,C29H38N4O10,"InChI=1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34-35,38,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14?,15?,16-,21?,28?,29?/m0/s1",CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCC[C@@H](C(=O)O)N)N(C)C)O,PZTCVADFMACKLU-RKCBBFCZSA-N,6,-4.4,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,70,NA,70,NA,NA,2,2
154730920,[3-[Hydroperoxy(hydroxy)boranyl]phenyl]methyl-triphenylphosphanium,413.2,C25H23BO3P,"InChI=1S/C25H22BO3P/c27-26(29-28)22-12-10-11-21(19-22)20-30(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25/h1-19,27H,20H2/p+1",B(C1=CC(=CC=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)(O)OO,LNWRUCBZJUPLFL-UHFFFAOYSA-O,0,NULL,1,NA,NA,NA,NA,2,NA,NA,89,NA,NA,NA,NA,177,NA,NA,2,3
154730941,"(1R,9S,13S,21S)-1-(2,4-Dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol",562.6,C34H26O8,"InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33+,34+/m1/s1",CC1=C[C@H]2[C@@H]3[C@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O,MJJWBJFYYRAYKU-KRNDDSPESA-N,3,6,3,NA,NA,1,NA,1,NA,NA,249,NA,NA,83,NA,83,NA,NA,3,5
154730962,"(E)-N-[(4R,4As,7S,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide",476.6,C28H32N2O5,"InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22+,26+,27-,28+/m0/s1",CN([C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7=COC=C7,XGZZHZMWIXFATA-XLWQORIBSA-N,0,1,NA,NA,NA,1,NA,NA,1,NA,NA,NA,NA,91,NA,NA,91,NA,2,2
154730973,"(2Z)-3-Ethyl-2-[(1-ethylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one",396.6,C21H22N3OS2,"InChI=1S/C21H22N3OS2/c1-4-23-13-9-8-10-15(23)14-18-24(5-2)20(25)19(27-18)21-22(3)16-11-6-7-12-17(16)26-21/h6-14H,4-5H2,1-3H3/q+1",CCN1/C(=C/C2=CC=CC=[N+]2CC)/SC(=C3N(C4=CC=CC=C4S3)C)C1=O,QLYHOWIZHHZGPV-UHFFFAOYSA-N,0,4.3,1,NA,NA,2,NA,2,1,NA,76,NA,NA,151,NA,151,76,NA,4,6
154731068,"(1S,3S,4R,7R,9R,11S,15S,16R,17R,18S,19E,21E,25Z,27E,29E,31E,33S,35S,36S,37S)-33-(((2S,3S,4S,5S,6R)-4-Amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid",926.1,C47H75NO17,"InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5-,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37-,38-,40-,41-,42+,43+,44-,46+,47+/m0/s1",C[C@H]1/C=C/C=C/CC/C=C\\C=C\\C=C\\C=C\\[C@H](C[C@H]2[C@H]([C@H](C[C@](O2)(C[C@@H]([C@@H](CC[C@H](C[C@H](C[C@@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O,VQOXZBDYSJBXMA-JKMCSYCMSA-N,11,-0.2,1,NA,NA,NA,NA,1,NA,NA,51,NA,NA,NA,NA,51,NA,NA,2,2
154731078,"4-[[(1S)-2-[[(2S)-3-(1H-Indol-3-yl)-2-methyl-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid",616.7,C35H44N4O6,"InChI=1S/C35H44N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,20,24,27-28,36H,14-19,21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t24?,27-,28+,34?,35+/m1/s1",CC1(C2CCC1([C@H](C2)OC(=O)N[C@@](C)(CC3=CNC4=CC=CC=C43)C(=O)NC[C@H](C5=CC=CC=C5)NC(=O)CCC(=O)O)C)C,NNTPEWZUKRSTMM-ZKQRQMBDSA-N,0,4.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
154731092,"beta-D-Glucopyranoside, 5b-((benzoyloxy)methyl)tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta(cd)pentalen-1a(2H)-yl, (1aR-(1a-alpha,2-beta,3a-alpha,5-alpha,5a-alpha,5b-alpha))",480.5,C23H28O11,"InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13?,14+,15+,16-,18+,19?,20?,21?,22?,23-/m0/s1",CC12CC3(C4C[C@]1(C4(C(O2)O3)COC(=O)C5=CC=CC=C5)O[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)CO)O)O)O)O,YKRGDOXKVOZESV-GRPQXGFZSA-N,5,-1,2,NA,NA,NA,NA,NA,NA,NA,171,NA,NA,NA,NA,NA,NA,NA,1,2
154731162,"(1Ar,2Z,4E,14S,15aR)-8-Chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-benzo[c]oxireno[2,3-k][1]oxacyclotetradecine-6,12(7H)-dione",364.8,C18H17ClO6,"InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2?,5-3-/t9-,14+,15+/m0/s1",C[C@H]1C[C@@H]2[C@H](O2)/C=C\\C=CC(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1,WYZWZEOGROVVHK-UOHAICTOSA-N,5,3.4,3,NA,1,3,NA,11,NA,NA,192,NA,64,192,NA,704,NA,NA,4,18
154731671,"(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(((4R,4aR,6aR,6bS,8R,8aS,12aR,12bS,14aR,14bS)-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,10,11,12,12a,14a,14b-hexadecahydro-1H,9H-12b,8a-(epoxymethano)picen-3-yl)oxy)-6-methyltetrahydro-2H-pyran-4-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol",781,C42H68O13,"InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27?,28-,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1",C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O,KYWSCMDFVARMPN-PKUQORSISA-N,5,2.5,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,70,NA,NA,NA,NA,1,1
154731673,"[(1R,2S,4S,6R,9R,10R,11S,12S,14R,15R,18R)-14-Acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-2-methylbut-2-enoate",596.7,C34H44O9,"InChI=1S/C34H44O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h9-11,15,21-25,28-30H,12-14,16H2,1-8H3/b17-9+/t21-,22+,23-,24-,25+,28-,29+,30-,32-,33-,34-/m1/s1",C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@@]1([C@H]([C@]4([C@@H]3O[C@@H]5C4=C([C@@H](C5)C6=COC=C6)C)C)CC(=O)OC)C)C)OC(=O)C,CJHBVBNPNXOWBA-YBSRSHJOSA-N,3,3.9,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,NA,1,1
154731713,"(2E,11Z)-3,8,12,16-Tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one",316.4,C20H28O3,"InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6-,14-12+",C/C/1=C/CCC2(C(O2)CC/C(=C/C3C(=C(C(=O)O3)C)CC1)/C)C,CGAKBBMRMLAYMY-ATYDYJLJSA-N,3,3.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,79,NA,NA,1,1
154731765,"5,7-Dihydroxy-2-(4-hydroxyphenyl)-6-((3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-8-((3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)-4H-chromen-4-one",564.5,C26H28O14,"InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25?,26?/m0/s1",C1[C@@H]([C@@H]([C@H](C(O1)C2=C3C(=C(C(=C2O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O,MMDUKUSNQNWVET-XIBNRLAGSA-N,3,-2.2,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,77,NA,NA,1,1
154731777,"(1R,4S,5'S,6R,6'S,8S,10E,12S,13S,14E,16E,20R,21E,24R)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36+/t24-,26-,28-,31-,32-,33-,34+,35-,37-,38-,39-,40+,42+,43-/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@]4([C@@H](C=C(/C5=N\\O)C)C(=O)O3)O)C)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-ZECHZXSRSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
154731839,Dihydroherbimycin A,576.7,C30H44N2O9,"InChI=1S/C30H44N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9+,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1",C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=CC(=C2O)[C@@H]1OC)O)\\C)OC)OC(=O)N)\\C)C)OC)OC,QANBQEQVJJKJTJ-GDYSMBPZSA-N,2,2.7,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,1,1
154731865,"5-(Pyrimidin-5-yl)-1,2,3,4,7,8-hexahydroazocine",189.26,C11H15N3,"InChI=1S/C11H15N3/c1-3-10(4-2-6-12-5-1)11-7-13-9-14-8-11/h3,7-9,12H,1-2,4-6H2/b10-3+",C1C/C(=C\\CCNC1)/C2=CN=CN=C2,CRKXSTOXONBMMP-XCVCLJGOSA-N,1,0.8,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
154731988,"(5alpha,6alpha,7alpha,22R)-5-Hydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione",454.6,C28H38O5,"InChI=1S/C28H38O5/c1-14-13-20(32-25(30)15(14)2)16(3)17-8-9-18-22-19(10-12-26(17,18)4)27(5)21(29)7-6-11-28(27,31)24-23(22)33-24/h6-7,16-20,22-24,31H,8-13H2,1-5H3/t16-,17+,18-,19-,20+,22-,23+,24+,26+,27-,28-/m0/s1",CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H]5[C@@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C,ZTEVDTFJUUJBLP-HGSBMKTESA-N,3,4.7,2,NA,1,2,NA,3,NA,NA,171,NA,85,171,NA,256,NA,NA,4,8
154732061,"1-((1,1-Dimethylethyl)amino)-3-(1H-inden-7-yloxy)-2-propanol hydrochloride",261.36,C16H23NO2,"InChI=1S/C16H23NO2/c1-16(2,3)17-10-13(18)11-19-15-9-5-7-12-6-4-8-14(12)15/h4-7,9,13,17-18H,8,10-11H2,1-3H3/t13-/m0/s1",CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CC=C2)O,CISVBKLZXIYKLZ-ZDUSSCGKSA-N,3,2.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
154732246,Chembl4582264,244.21,C11H8N4O3,"InChI=1S/C11H8N4O3/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)",C1=CC=C2C(=C1)C3=NNC(=O)N=C3N2CC(=O)O,QCXGAVTUFVFJIT-UHFFFAOYSA-N,2,0.2,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,96,NA,96,NA,NA,2,2
154732311,"2-(4-Methylphenyl)-4-oxo-4,5-dihydropyrazolo [1,5-a]quin oxaline-7-carbonitrile",300.3,C18H12N4O,"InChI=1S/C18H12N4O/c1-11-2-5-13(6-3-11)14-9-17-18(23)20-15-8-12(10-19)4-7-16(15)22(17)21-14/h2-9H,1H3,(H,20,23)",CC1=CC=C(C=C1)C2=NN3C4=C(C=C(C=C4)C#N)NC(=O)C3=C2,KJHFNFCEPMIHTH-UHFFFAOYSA-N,1,2.9,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,100,NA,100,NA,NA,2,2
154808063,"(1R,4S,5'S,6R,6'S,8R,10Z,12S,13S,14Z,20R,21Z,24S)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10-,25-15-,30-14?,44-36-/t24-,26-,28-,31+,32-,33-,34-,35-,37-,38-,39-,40+,42+,43+/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(\\[C@H]([C@H](/C=C\\C=C4CO[C@H]\\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)/C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-BDOFTXKBSA-N,4,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
154825138,"3-(3-Ethyl-4-oxo-3,4-dihydro-phthalazin-1-YL)-propionicacid",345.5,C22H35NO2,"InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21?/m0/s1",C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4C2[C@@H](OC4=O)C,FMPNFDSPHNUFOS-RHHLDLICSA-N,2,5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
154825546,"(1R,4S,4'Z,5'S,6R,6'S,8R,13R,20R,21R,24S)-21,24-Dihydroxy-4'-methoxyimino-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",639.8,C37H53NO8,"InChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9?,23-12?,25-14+,27-11?,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1",C[C@@H]1CC(=CC[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(C(=CC=C1)CO5)O)O)C)C,YZBLFMPOMVTDJY-JLOCULIASA-N,8,4.3,NA,NA,NA,1,NA,1,NA,NA,NA,NA,NA,60,NA,60,NA,NA,2,2
154825550,"[(8S,12R,13R,16R)-13-Hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate",585.7,C31H43N3O8,"InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/t17-,19-,24+,25?,27-,29?/m1/s1",C[C@H]1CC([C@@H]([C@@H](C=C(C([C@H](C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)C)OC)OC(=O)N)C)C)O)OC,AYUNIORJHRXIBJ-YIODQYLLSA-N,3,2.6,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,78,NA,NA,1,1
154825551,"[(7S,11S,12S,13S,14S,15R,16R,17S,18S)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate",822.9,C43H58N4O12,"InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11?,19-14?,22-13?,44-20-/t21-,23-,24+,25-,29-,34-,35+,39+,43-/m0/s1",C[C@H]1C=CC=C(C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(OC=C[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N\\N5CCN(CC5)C)C,JQXXHWHPUNPDRT-BEIJNRKESA-N,10,4.9,36,12,1,22,NA,31,8,2,1421,474,39,868,NA,1223,316,79,7,112
155293014,"3-[(3r,4r)-3-[(7-Chloro-9h-pyrimido[4,5-b]indol-4-yl)(methyl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile",396.9,C20H21ClN6O,"InChI=1S/C20H21ClN6O/c1-12-6-8-27(17(28)5-7-22)10-16(12)26(2)20-18-14-4-3-13(21)9-15(14)25-19(18)23-11-24-20/h3-4,9,11-12,16H,5-6,8,10H2,1-2H3,(H,23,24,25)/t12-,16+/m1/s1",C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C4=C(N3)C=C(C=C4)Cl)C(=O)CC#N,ULIMZUNTXDBDJT-WBMJQRKESA-N,1,3.5,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
155293303,"[(2R)-1-[[(2S)-2,3-Dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] octadec-9-enoate",749,C40H77O10P,"InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/t37-,38+/m0/s1",CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC=CCCCCCCCC,PAZGBAOHGQRCBP-QPPIDDCLSA-N,2,12.3,1,NA,NA,2,NA,2,NA,NA,81,NA,NA,162,NA,162,NA,NA,3,5
155294714,6-Sulfo-n-acetyl-d-glucosamine,302.28,C8H15NO9S,"InChI=1S/C8H15NO9S/c1-2(10)9-3-4(11)5(12)6(18-7(3)13)8(14)19(15,16)17/h3-8,11-14H,1H3,(H,9,10)(H,15,16,17)/t3-,4-,5+,6+,7?,8?/m1/s1/i1D",[2H]CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)C(O)S(=O)(=O)O)O)O,JCNHIJUSYIYFNX-MRRFDCAZSA-N,1,-3.5,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
155569890,6-Hydroxy-N-acetyl-beta-oxotryptamine,232.23,C12H12N2O3,"InChI=1S/C12H12N2O3/c1-7(15)13-6-12(17)10-5-14-11-4-8(16)2-3-9(10)11/h2-5,14,16H,6H2,1H3,(H,13,15)",CC(=O)NCC(=O)C1=CNC2=C1C=CC(=C2)O,UQLLSKOWBROLDK-UHFFFAOYSA-N,1,0.7,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,1,1
155801767,"(3r)-5,6,7-Trihydroxy-3-isopropyl-3-methylisochroman-1-one",252.26,C13H16O5,"InChI=1S/C13H16O5/c1-6(2)13(3)5-8-7(12(17)18-13)4-9(14)11(16)10(8)15/h4,6,14-16H,5H2,1-3H3/t13-/m1/s1",CC(C)[C@]1(CC2=C(C(=C(C=C2C(=O)O1)O)O)O)C,IVVAJCHUJFIRPA-CYBMUJFWSA-N,4,2.3,NA,NA,NA,NA,NA,2,NA,NA,NA,NA,NA,NA,NA,177,NA,NA,1,2
155804818,"(2R,3R,4S,6R,7S,8R,13S,17S)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,7,8,16-tetrol",453.6,C24H39NO7,"InChI=1S/C24H39NO7/c1-5-25-9-22(10-30-2)7-6-13(26)23-12-8-11-16(27)14(12)24(29,21(28)17(11)31-3)15(20(23)25)18(32-4)19(22)23/h11-21,26-29H,5-10H2,1-4H3/t11?,12-,13?,14-,15?,16+,17-,18?,19+,20?,21+,22+,23?,24-/m1/s1",CCN1C[C@@]2(CCC(C34[C@H]2C(C(C31)[C@@]5([C@@H]6[C@H]4CC([C@@H]6O)[C@H]([C@@H]5O)OC)O)OC)O)COC,FPECZWKKKKZPPP-HZETXUAQSA-N,4,-1,NA,1,NA,NA,NA,NA,NA,NA,NA,84,NA,NA,NA,NA,NA,NA,1,1
155804819,"(2R,4S,5S,6S,8S,9S,13R,16S,17S)-11-Ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol",421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17+,18+,19?,20+,21?,22-,23+,24?/m1/s1",CCN1C[C@]2(CC[C@@H](C34[C@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4C5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-DUQGZHAESA-N,3,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
155811672,H-D-Phe-D-Cys(1)-D-Phe-Trp-D-Lys-Thr-D-Cys(1)-Thr-ol,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36-,37-,38+,39-,40-,41-,42+/m1/s1",C[C@H]([C@H]1C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O,DEQANNDTNATYII-DLGZWELTSA-N,6,1,3,2,NA,NA,NA,NA,NA,NA,184,123,NA,NA,NA,NA,NA,NA,2,5
155885731,"2-[[1-[2-[[40-[[6-Amino-2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-25,48,78,88,94-pentakis(4-aminobutyl)-a-(2-amino-2-oxoethyl)-22,63,72-tris(3-amino-3-oxopropyl)-69-benzyl-37-(1-hydroxyethyl)-34,60-bis(hydroxymethyl)-51,57,75-trimethyl-16-(2-methylpropyl)-3a-(2-methylsulfanylethyl)-2a,3,5a,9,15,18,21,24,27,33,36,39,47,50,53,56,59,62,65,68,71,74,77,80,87,90,93,96,99-nonacosaoxo-7a,",4179,C178H286N52O50S7,InChI=1S/C178H286N52O50S7/c1-15-91(7)140(225-172(273)141(92(8)16-2)224-169(270)138(190)96(12)233)171(272)211-114(75-134(189)240)158(259)223-139(90(5)6)170(271)208-107(43-25-31-64-184)153(254)221-125-87-287-283-83-121-161(262)206-111(58-69-281-14)157(258)210-113(74-133(188)239)147(248)194-78-136(242)199-102(38-20-26-59-179)149(250)217-120-82-282-284-84-122(220-156(257)110(54-57-132(187)238)205-150(251)106(42-24-30-63-183)207-166(267)126-44-33-66-228(126)176(277)119(81-232)216-173(274)142(97(13)234)226-165(12,CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC1CSSCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CSSCC(NC(=O)C(NC3=O)CCCCN)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)N7CCCC7C(=O)NC(CC8=CN=CN8)C(=O)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2)CCCCN)C)C)CO)CCC(=O)N)CC9=CC=CC=C9)CCC(=O)N)C)CCCCN)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)C(C)O)CO)CCCCN)CCC(=O)N)CCCCN)CC(=O)N)CCSC)NC(=O)C(C(C),OVJBOPBBHWOWJI-UHFFFAOYSA-N,5,-14.9,1,1,NA,NA,NA,1,NA,NA,73,73,NA,NA,NA,73,NA,NA,3,3
155903168,"[(7S,9E,11S,12R,13S,14S,15S,16R,17S,18S,19E,21Z)-2,15,17,32-Tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate",847,C46H62N4O11,"InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,48,52-55H,16-19,21H2,1-11H3/b13-12+,20-15+,24-14-,47-36?/t23-,25+,26+,27-,30-,37-,38-,41+,45-/m0/s1",C[C@H]1/C=C/C=C(\\C(=O)N=C2C(=C3C(=C4C2=NC5(N4)CCN(CC5)CC(C)C)C6=C(C(=C3O)C)O[C@@](C6=O)(O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)O)/C,ZWBTYMGEBZUQTK-RJXVFRDQSA-N,10,4.7,NA,1,NA,NA,NA,NA,NA,NA,NA,55,NA,NA,NA,NA,NA,NA,1,1
155903687,"(2Z)-2-[(1S,9Z,11S,13S,14R,17S,25Z,27S,30R,33S,35R,36R,38Z)-38-(2-Hydroxyethylidene)-14,30-bis(prop-2-enyl)-8,24-diaza-14,30-diazoniaundecacyclo[25.5.2.211,14.11,26.110,17.02,7.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,9,18,20,22,25-octaen-28-ylidene]ethanol",666.9,C44H50N4O2,"InChI=1S/C44H50N4O2/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2/q+2/b29-13+,30-14+,33-25-,34-26-/t31-,32-,39-,40-,41+,42+,43+,44+,47-,48-/m0/s1",C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@@H]4/C(=C\\N7[C@@H]8/C(=C6)/[C@@H]9/C(=C/CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C/CO)/C1)CC2,MUQUYTSLDVKIOF-JGNNFNAWSA-N,4,3.1,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,67,NA,NA,NA,NA,1,1
155903698,"3-[[2-[2-[2-[[(2R,3R)-2-[[(2R,3R,4S)-4-[[(2S,3R)-2-[[6-Amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium",1415.6,C55H84N17O21S3,"InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23-,24-,25+,29-,30-,34-,35+,36-,37+",CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@@H](C)[C@@H]([C@@H](C)C(=O)N[C@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O,OYVAGSVQBOHSSS-WMBAVFRVSA-O,10,-7.5,5,1,1,1,NA,17,1,NA,195,39,39,39,NA,664,39,NA,6,26
155903738,H-Phe-D-Cys(1)-Phe-Trp-Lys-Thr-D-Cys(1)-Thr-ol,1019.2,C49H66N10O10S2,"InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34+,36+,37+,38+,39-,40-,41-,42+/m1/s1",C[C@H]([C@H]1C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O,DEQANNDTNATYII-XZNMVFOCSA-N,6,1,8,2,NA,5,NA,6,2,NA,347,87,NA,217,NA,260,87,NA,5,23
155903739,"Methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate",540.5,C25H32O13,"InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18-,20+,21+,22-,24-,25+/m0/s1",C/C=C\\1/[C@@H](C(=CO[C@H]1O[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O,RFWGABANNQMHMZ-JIBQERFGSA-N,4,-0.4,27,3,1,8,NA,31,1,NA,1628,181,60,482,NA,1870,60,NA,6,71
155923435,"3,4-Bis((2fluoro-5-nitrobenzoyl) oxy)-benzoic acid",488.3,C21H10F2N2O10,"InChI=1S/C21H10F2N2O10/c22-15-4-2-11(24(30)31)8-13(15)20(28)34-17-6-1-10(19(26)27)7-18(17)35-21(29)14-9-12(25(32)33)3-5-16(14)23/h1-9H,(H,26,27)",C1=CC(=C(C=C1C(=O)O)OC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])F)OC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])F,ONSPOYCLTFXNKC-UHFFFAOYSA-N,1,4.1,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
155926077,"Methyl (15S,16S,18R)-16-hydroxy-15-methyl-3-oxo-10,23-bis(propan-2-ylsulfanylmethyl)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20(25),21,23,26-nonaene-16-carboxylate",643.8,C35H37N3O5S2,"InChI=1S/C35H37N3O5S2/c1-17(2)44-15-19-7-9-24-21(11-19)28-29-23(14-36-32(29)39)27-22-12-20(16-45-18(3)4)8-10-25(22)38-31(27)30(28)37(24)26-13-35(41,33(40)42-6)34(38,5)43-26/h7-12,17-18,26,41H,13-16H2,1-6H3,(H,36,39)/t26-,34+,35-/m1/s1",CC(C)SCC1=CC2=C(C=C1)N3[C@H]4C[C@]([C@](O4)(N5C6=C(C=C(C=C6)CSC(C)C)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O,SIHPNVHZKXZMMW-PTWIYLDJSA-N,3,5.3,NA,NA,1,3,NA,4,NA,NA,NA,NA,83,248,NA,331,NA,NA,3,8
155928368,"(2R)-1-Benzyl-N-[(2R,3R)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)-3-sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide",518.6,C28H30N4O4S,"InChI=1S/C28H30N4O4S/c33-25-15-14-23(32(25)19-21-11-5-2-6-12-21)26(34)31-24(17-20-9-3-1-4-10-20)28(36,37)27(35)30-18-22-13-7-8-16-29-22/h1-13,16,23-24,36-37H,14-15,17-19H2,(H,30,35)(H,31,34)/t23-,24-,28-/m1/s1",C1CC(=O)N([C@H]1C(=O)N[C@H](CC2=CC=CC=C2)[C@@](C(=O)NCC3=CC=CC=N3)(O)S)CC4=CC=CC=C4,PDLTUECAHQCACI-PRVBGKCFSA-N,2,2,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,96,NA,NA,NA,NA,1,1
155928593,"(1R,4S,5'S,6R,6'S,8S,10E,12S,13S,14E,16E,20R,21Z,24R)-6'-Cyclohexyl-24-hydroxy-21-hydroxyimino-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",770,C43H63NO11,"InChI=1S/C43H63NO11/c1-24-11-10-14-30-23-50-40-36(44-48)27(4)19-33(43(30,40)47)41(46)52-32-20-31(16-15-25(2)38(24)53-35-21-34(49-6)37(45)28(5)51-35)54-42(22-32)18-17-26(3)39(55-42)29-12-8-7-9-13-29/h10-11,14-15,19,24,26,28-29,31-35,37-40,45,47-48H,7-9,12-13,16-18,20-23H2,1-6H3/b11-10+,25-15+,30-14+,44-36-/t24-,26-,28-,31-,32-,33-,34+,35-,37-,38-,39-,40+,42+,43-/m0/s1",C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\\CO[C@H]\\5[C@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)OC)\\C)O[C@@H]1C7CCCCC7,AFJYYKSVHJGXSN-HFDNCIBQSA-N,7,5.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,68,NA,NA,1,1
155970341,"(10Z,14Z)-6'-Butan-2-yl-21,24-dihydroxy-12-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one",875.1,C48H74O14,"InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14?",CCC(C)C1C(CCC2(O1)CC3CC(O2)C/C=C(\\C(C(/C=C\\C=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)/C)C,AZSNMRSAGSSBNP-ONSIXYKOSA-N,7,4.1,3,5,NA,3,NA,7,NA,NA,138,230,NA,138,NA,322,NA,NA,4,18
156025619,N-Octadec-9-enylpropane-2-sulfonamide,373.6,C21H43NO2S,"InChI=1S/C21H43NO2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(23,24)21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3",CCCCCCCCC=CCCCCCCCCNS(=O)(=O)C(C)C,JLXMADLOPUUMAV-UHFFFAOYSA-N,2,8,1,NA,NA,NA,NA,NA,NA,NA,88,NA,NA,NA,NA,NA,NA,NA,1,1
156026232,"[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-Dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,8aR,9R,10R,11R,12aR,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate",959.1,C48H78O19,"InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22-,24-,25-,26-,27-,28?,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1",C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O)O,WYQVAPGDARQUBT-ANFANCPGSA-N,4,0.1,9,1,NA,3,NA,9,3,NA,597,66,NA,199,NA,597,199,NA,5,25
156028040,"Methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate",704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8-/t23-,24+,29+,31-,33+,35+,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@H]6C[C@@H]\\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-ANEMJXHUSA-N,2,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
156580041,Methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate,380.4,C22H24N2O4,"InChI=1S/C22H24N2O4/c1-3-20(25)23-18(14-16-10-6-4-7-11-16)21(26)24-19(22(27)28-2)15-17-12-8-5-9-13-17/h3-13,18-19H,1,14-15H2,2H3,(H,23,25)(H,24,26)/t18-,19-/m0/s1",COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C=C,MIAHDDZLHROZHF-OALUTQOASA-N,1,2.8,1,NA,NA,NA,NA,1,NA,NA,100,NA,NA,NA,NA,100,NA,NA,2,2
156580361,"(8S,13S,14R,16R,24R)-8,13,14,16-Tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one",418.5,C24H34O6,"InChI=1S/C24H34O6/c1-19-12-6-3-2-4-7-15-21(26)18-23(28)22(27)16-11-10-14-20(25)13-8-5-9-17-24(29)30-19/h2,4-5,7-11,14-17,19-23,25-28H,3,6,12-13,18H2,1H3/t19-,20+,21+,22+,23-/m1/s1",C[C@@H]1CCCC=CC=C[C@@H](C[C@H]([C@H](C=CC=C[C@H](CC=CC=CC(=O)O1)O)O)O)O,NRAXHZVAYZPXKQ-OOYIDZMOSA-N,3,3.4,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,85,NA,NA,1,1
156581541,"(1S,4R,7R,8S)-1-Benzyl-4-hydroxy-7-(2-methylpropyl)-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione",331.4,C18H21NO5,"InChI=1S/C18H21NO5/c1-11(2)8-17-14-18(22,15(21)19-17)13(20)10-16(23-14,24-17)9-12-6-4-3-5-7-12/h3-7,11,14,22H,8-10H2,1-2H3,(H,19,21)/t14-,16+,17-,18+/m1/s1",CC(C)C[C@]12[C@@H]3[C@@](C(=O)C[C@@](O3)(O1)CC4=CC=CC=C4)(C(=O)N2)O,FEPIGCHGRQCINI-SPUZQDLCSA-N,0,1.4,1,NA,NA,NA,NA,NA,NA,NA,100,NA,NA,NA,NA,NA,NA,NA,1,1
156583337,"(2R,3S,5R)-2-[(2R,3S,4R,5S)-2-[(2R,4R,5S)-2-[(2S,3R,5S)-6-[(1S,2R,3R,5'S,6R,7S,8S,9R,12R,13R,15S,18R)-3,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol",1229.3,C56H92O29,"InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24-,25-,26?,27?,28?,29?,30-,31+,32-,33+,34-,35-,36-,37+,38?,39?,40?,41-,42-,43-,44-,45?,46+,47+,48?,49?,50?,51+,52+,53+,54-,55+,56+/m0/s1",C[C@H]1CC[C@@]2([C@H]([C@@H]3C(O2)[C@@H]([C@H]4[C@]3(CC[C@@H]5[C@@H]4CC[C@H]6[C@]5(C[C@@H](C(C6)OC7[C@H](C([C@H]([C@@H](O7)CO)O[C@@H]8C([C@@H]([C@H](C(O8)CO)O)OC9C([C@@H]([C@H](CO9)O)O)O)O[C@@H]2[C@H]([C@@H]([C@H](C(O2)CO)O)O[C@@H]2[C@H](C([C@H](C(O2)CO)O)O)O)O)O)O)O)C)C)O)C)OC1,UVYVLBIGDKGWPX-IVPPGOKBSA-N,5,-3.9,8,1,NA,3,NA,10,1,NA,445,56,NA,167,NA,557,56,NA,5,23
156587369,H-D-Cys(1)-Lys-Ser-D-aHyp-Gly-D-Ser-D-Ser-Cys(2)-Ser-aHyp-D-aThr-Ser-D-Tyr-Asn-Cys(3)-Cys(1)-Arg-D-Ser-Cys(2)-Asn-D-aHyp-Tyr-aThr-D-Lys-Arg-Cys(3)-Tyr-NH2,3037.4,C120H182N38O43S6,InChI=1S/C120H182N38O43S6/c1-53(165)91-114(197)138-66(10-4-6-26-122)95(178)136-68(12-8-28-132-120(129)130)98(181)149-81(107(190)139-69(93(126)176)29-55-13-19-58(167)20-14-55)49-204-207-52-84-110(193)153-80-48-203-202-47-64(123)94(177)135-65(9-3-5-25-121)97(180)147-78(45-163)117(200)156-38-61(170)32-85(156)111(194)133-37-90(175)134-74(41-159)102(185)145-76(43-161)105(188)152-83(109(192)148-79(46-164)118(201)158-40-63(172)34-87(158)113(196)155-92(54(2)166)115(198)146-77(44-162)103(186)140-70(30-56-15-21-59(16,C[C@H]([C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9,FDQZTPPHJRQRQQ-QHBIBWBBSA-N,4,-15.8,6,NA,NA,4,NA,8,2,NA,360,NA,NA,240,NA,480,120,NA,4,20
156588234,CID 156588234,384.34,C13H24N2O11,"InChI=1S/C13H24N2O11/c1-15(22)14-4-25-13-11(21)9(19)8(18)6(26-13)3-24-12-10(20)7(17)5(16)2-23-12/h5-13,16-21H,2-4H2,1H3/b15-14+/t5-,6-,7+,8+,9+,10-,11-,12+,13?/m1/s1",C/[N+](=N\\COC1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)/[O-],DQCANINXHQSIAW-INVKOUSVSA-N,2,-4.5,NA,1,NA,NA,NA,1,1,NA,NA,93,NA,NA,NA,93,93,NA,3,3
156588281,CID 156588281,704.9,C43H52N4O5,"InChI=1S/C43H52N4O5/c1-7-24-17-23-20-43(42(49)52-6)39-28(15-16-47(21-23)40(24)43)27-13-14-34(50-4)36(38(27)45-39)31-18-29-25(8-2)22-46(3)33(35(29)41(48)51-5)19-30-26-11-9-10-12-32(26)44-37(30)31/h8-14,23-24,29,31,33,35,40,44-45H,7,15-22H2,1-6H3/b25-8-/t23-,24+,29+,31+,33+,35+,40+,43-/m1/s1",CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@@H]\\7[C@@H]([C@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)OC)C(=O)OC,QJHYXWBJZHUJGS-ZCYJMUQWSA-N,2,6.1,1,NA,NA,NA,NA,NA,NA,NA,91,NA,NA,NA,NA,NA,NA,NA,1,1
156588451,CID 156588451,615.7,C33H45NO10,"InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22?,23+,24-,25?,26+,27?,28+,30+,31-,32?,33-/m1/s1",CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@](C3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)C56[C@H](CC[C@@]7([C@H]5[C@H](C2C6N(C7)C)OC)COC)OC,FIDOCHXHMJHKRW-QATGAOOISA-N,3,0.9,NA,1,NA,NA,NA,NA,NA,NA,NA,71,NA,NA,NA,NA,NA,NA,1,1
156588472,CID 156588472,956.7,C41H32O27,"InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33?,34+,41-/m0/s1",C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@@H]3C([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O,YGVHOSGNOYKRIH-REKMSKHASA-N,2,0.7,2,NA,NA,NA,NA,1,NA,NA,153,NA,NA,NA,NA,76,NA,NA,2,3
156588496,CID 156588496,357.5,C22H31NO3,"InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13?,15?,16?,17-,18+,19?,20-,21?,22+/m0/s1",CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]1C(CC23)C56C4CC(=O)C(C5)C(=C)C6O)O)C,CBOSLVQFGANWTL-JSATURTESA-N,3,1.1,NA,1,NA,NA,NA,NA,NA,NA,NA,82,NA,NA,NA,NA,NA,NA,1,1
156588502,CID 156588502,736.9,C40H64O12,"InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36-/m1/s1",C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C,RMIXHJPMNBXMBU-WRSLMNHTSA-N,2,6.6,2,NA,NA,NA,NA,1,NA,NA,150,NA,NA,NA,NA,75,NA,NA,2,3
156588870,CID 156588870,421.6,C24H39NO5,"InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21-,22+,23+,24+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)COC,BDCURAWBZJMFIK-IBNAPJPSSA-N,2,0.9,2,NA,NA,NA,NA,1,NA,NA,165,NA,NA,NA,NA,83,NA,NA,2,3
156588886,CID 156588886,589.7,C31H43NO10,"InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20?,21+,22-,23?,24+,25?,26+,28+,29-,30?,31-/m1/s1",CN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC,PULWZCUZNRVAHT-DKDANLFQSA-N,2,-0.7,NA,1,NA,NA,NA,NA,NA,NA,NA,76,NA,NA,NA,NA,NA,NA,1,1
156592459,CID 156592459,645.7,C34H47NO11,"InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28?,29+,31+,32-,33?,34-/m1/s1",CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,XFSBVAOIAHNAPC-WVHIKZTMSA-N,4,0.3,NA,1,NA,NA,NA,NA,NA,NA,NA,57,NA,NA,NA,NA,NA,NA,1,1
156594876,CID 156594876,449.6,C25H39NO6,"InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21+,22-,23+,24+,25+/m1/s1",CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)COC,ZEBMMHUDQRRILP-FLPVEHLXSA-N,1,1,1,1,NA,NA,NA,NA,NA,NA,90,90,NA,NA,NA,NA,NA,NA,2,2
156595158,CID 156595158,934.6,C41H26O26,"InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35?,36+/m1/s1",C1[C@@H]2[C@H]([C@H]3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O,UDYKDZHZAKSYCO-KBAPRYOHSA-N,2,0.9,NA,NA,NA,NA,NA,1,NA,NA,NA,NA,NA,NA,NA,75,NA,NA,1,1